Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4692. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\exo from TS PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70279 0.7695 1.43491 C -1.09328 1.35484 0.10174 C -2.02304 0.70415 -0.70217 C -2.02378 -0.70216 -0.70297 C -1.09506 -1.35483 0.10035 C -0.70349 -0.77146 1.43399 H 0.28871 1.15874 1.74215 H -0.93369 2.42875 0.00974 H -2.61747 1.25002 -1.42787 H -2.61867 -1.24652 -1.42946 H -0.93601 -2.42864 0.00668 H 0.28781 -1.16195 1.74033 C 2.36129 -0.00071 0.35915 C 0.6282 -0.69975 -0.99686 C 0.62826 0.70112 -0.99563 H 3.40328 -0.00069 0.01235 H 0.36742 -1.41542 -1.75316 H 0.36858 1.41769 -1.75157 H 2.21819 -0.00156 1.44735 O 1.69708 -1.16518 -0.1997 O 1.69763 1.16488 -0.19787 H -1.42145 1.14115 2.19504 H -1.42215 -1.14336 2.19399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000694 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507465 0.000000 3 C 2.512854 1.390724 0.000000 4 C 2.912278 2.396795 1.406308 0.000000 5 C 2.539235 2.709663 2.396777 1.390616 0.000000 6 C 1.540964 2.539284 2.912351 2.512882 1.507395 7 H 1.108591 2.153909 3.394931 3.845673 3.305805 8 H 2.199435 1.089598 2.160503 3.391000 3.788100 9 H 3.477410 2.161901 1.085339 2.165397 3.382066 10 H 3.992440 3.382073 2.165368 1.085359 2.161813 11 H 3.510317 3.787930 3.390931 2.160453 1.089557 12 H 2.192045 3.305538 3.845532 3.394788 2.153853 13 C 3.337523 3.719918 4.565693 4.566066 3.721150 14 C 3.137476 2.896848 3.014441 2.668216 2.145373 15 C 2.771989 2.143659 2.667502 3.014665 2.897922 16 H 4.413241 4.697286 5.518360 5.518760 4.698562 17 H 4.010360 3.639856 3.363245 2.707293 2.361776 18 H 3.423685 2.361295 2.707440 3.364027 3.641243 19 H 3.021068 3.823134 4.806926 4.807190 3.824056 20 O 3.489169 3.771925 4.193583 3.783181 2.814612 21 O 2.929897 2.813362 3.782851 4.194023 3.773188 22 H 1.110125 2.129615 2.991097 3.486983 3.274773 23 H 2.180076 3.275161 3.487418 2.991492 2.129566 6 7 8 9 10 6 C 0.000000 7 H 2.192049 0.000000 8 H 3.510385 2.471525 0.000000 9 H 3.992481 4.301538 2.508236 0.000000 10 H 3.477493 4.929225 4.291628 2.496536 0.000000 11 H 2.199431 4.169057 4.857386 4.291586 2.508238 12 H 1.108599 2.320681 4.168941 4.929064 4.301439 13 C 3.337988 2.748196 4.108672 5.435597 5.436097 14 C 2.772643 3.327375 3.638714 3.810735 3.320884 15 C 3.137691 2.796458 2.536761 3.320072 3.811050 16 H 4.413689 3.746604 4.971062 6.315683 6.316231 17 H 3.423358 4.341617 4.424735 4.014956 3.008326 18 H 4.011163 3.504216 2.412541 3.008212 4.015641 19 H 3.021446 2.270707 4.231722 5.763414 5.763786 20 O 2.930297 3.339888 4.458821 5.094787 4.488278 21 O 3.489656 2.397661 2.926478 4.487778 5.095298 22 H 2.180077 1.769196 2.582893 3.816771 4.502363 23 H 1.110133 2.903591 4.215390 4.502768 3.817294 11 12 13 14 15 11 H 0.000000 12 H 2.471393 0.000000 13 C 4.109894 2.748716 0.000000 14 C 2.538285 2.796733 2.308899 0.000000 15 C 3.639638 3.327525 2.308975 1.400873 0.000000 16 H 4.972359 3.747077 1.098189 3.034509 3.034678 17 H 2.412996 3.503575 3.230905 1.073391 2.263100 18 H 4.425783 4.342162 3.230767 2.262855 1.073470 19 H 4.232636 2.271280 1.097568 2.998285 2.998300 20 O 2.927810 2.397866 1.452401 1.412301 2.293239 21 O 4.459956 3.340406 1.452346 2.293228 1.412453 22 H 4.215199 2.903886 4.356994 4.216416 3.817762 23 H 2.583137 1.769211 4.357371 3.818673 4.216636 16 17 18 19 20 16 H 0.000000 17 H 3.786145 0.000000 18 H 3.785843 2.833102 0.000000 19 H 1.861091 3.958231 3.958336 0.000000 20 O 2.076560 2.060061 3.293082 2.082864 0.000000 21 O 2.076536 3.293370 2.060159 2.082865 2.330055 22 H 5.417188 5.032323 4.342389 3.887393 4.558408 23 H 5.417565 4.342411 5.033200 3.887579 3.931895 21 22 23 21 O 0.000000 22 H 3.931309 0.000000 23 H 4.558724 2.284509 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): 1.8999967 1.0978102 1.0231953 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 383.3647555584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298916853E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-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=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201188 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080978 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258219 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857852 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.791316 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993138 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993059 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823278 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876220 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425916 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862202 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862205 Mulliken charges: 1 1 C -0.258297 2 C -0.080598 3 C -0.201563 4 C -0.201188 5 C -0.080978 6 C -0.258219 7 H 0.142548 8 H 0.129812 9 H 0.142148 10 H 0.142121 11 H 0.129829 12 H 0.142543 13 C 0.208684 14 C 0.006862 15 C 0.006941 16 H 0.128156 17 H 0.176772 18 H 0.176722 19 H 0.123780 20 O -0.425751 21 O -0.425916 22 H 0.137798 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022048 2 C 0.049214 3 C -0.059415 4 C -0.059067 5 C 0.048851 6 C 0.022119 13 C 0.460620 14 C 0.183634 15 C 0.183663 20 O -0.425751 21 O -0.425916 APT charges: 1 1 C -0.258297 2 C -0.080598 3 C -0.201563 4 C -0.201188 5 C -0.080978 6 C -0.258219 7 H 0.142548 8 H 0.129812 9 H 0.142148 10 H 0.142121 11 H 0.129829 12 H 0.142543 13 C 0.208684 14 C 0.006862 15 C 0.006941 16 H 0.128156 17 H 0.176772 18 H 0.176722 19 H 0.123780 20 O -0.425751 21 O -0.425916 22 H 0.137798 23 H 0.137795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022048 2 C 0.049214 3 C -0.059415 4 C -0.059067 5 C 0.048851 6 C 0.022119 13 C 0.460620 14 C 0.183634 15 C 0.183663 20 O -0.425751 21 O -0.425916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= -0.0009 Z= 0.2350 Tot= 0.2445 N-N= 3.833647555584D+02 E-N=-6.904633716710D+02 KE=-3.754906013883D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.514 -0.025 83.843 10.166 0.013 46.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000149 0.000001359 -0.000001545 2 6 -0.000018386 -0.000008055 -0.000002345 3 6 0.000006357 0.000026155 0.000014087 4 6 -0.000004518 -0.000016670 0.000000207 5 6 0.000011047 0.000004306 -0.000010059 6 6 0.000000317 0.000000850 0.000002600 7 1 -0.000000830 0.000000606 0.000001177 8 1 0.000005265 -0.000003426 -0.000004029 9 1 0.000001212 -0.000000077 -0.000001433 10 1 0.000000267 -0.000000116 -0.000000625 11 1 -0.000000947 -0.000002242 0.000000270 12 1 0.000000340 -0.000000276 -0.000001002 13 6 0.000000531 -0.000003535 -0.000002312 14 6 -0.000002204 0.000010454 0.000011493 15 6 0.000004325 -0.000010700 -0.000016365 16 1 -0.000000314 -0.000000009 -0.000000378 17 1 -0.000004584 0.000001688 -0.000002042 18 1 0.000005565 0.000001089 0.000010592 19 1 0.000000616 0.000000055 0.000000007 20 8 0.000006495 -0.000000060 0.000006992 21 8 -0.000009564 -0.000001289 -0.000004595 22 1 -0.000001666 -0.000000539 -0.000001159 23 1 0.000000825 0.000000430 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026155 RMS 0.000006596 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 -0.721881 0.769371 1.453538 2 6 0 -1.129504 1.358577 0.127701 3 6 0 -2.040455 0.709824 -0.680046 4 6 0 -2.041197 -0.707870 -0.680863 5 6 0 -1.131256 -1.358583 0.126291 6 6 0 -0.722576 -0.771353 1.452613 7 1 0 0.269842 1.159230 1.757876 8 1 0 -0.953669 2.429618 0.030452 9 1 0 -2.629160 1.247346 -1.416712 10 1 0 -2.630362 -1.243869 -1.418299 11 1 0 -0.956024 -2.429537 0.027406 12 1 0 0.268937 -1.162460 1.756056 13 6 0 2.342731 -0.000722 0.379212 14 6 0 0.622310 -0.692575 -0.987360 15 6 0 0.622400 0.693927 -0.986155 16 1 0 3.384686 -0.000706 0.032462 17 1 0 0.331882 -1.422180 -1.719032 18 1 0 0.333034 1.424435 -1.717447 19 1 0 2.198962 -0.001573 1.467249 20 8 0 1.677724 -1.165536 -0.179618 21 8 0 1.678267 1.165212 -0.177795 22 1 0 -1.438784 1.140314 2.216686 23 1 0 -1.439487 -1.142560 2.215632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507038 0.000000 3 C 2.508857 1.379553 0.000000 4 C 2.911788 2.398993 1.417695 0.000000 5 C 2.541134 2.717160 2.398984 1.379462 0.000000 6 C 1.540725 2.541177 2.911859 2.508887 1.506980 7 H 1.108208 2.157632 3.388642 3.843750 3.311272 8 H 2.198936 1.089727 2.154902 3.395957 3.793572 9 H 3.479154 2.155587 1.085441 2.170264 3.378674 10 H 3.992855 3.378671 2.170236 1.085459 2.155512 11 H 3.510227 3.793410 3.395889 2.154851 1.089692 12 H 2.192078 3.311012 3.843609 3.388502 2.157578 13 C 3.337524 3.737293 4.564999 4.565374 3.738494 14 C 3.146763 2.918807 3.025141 2.681127 2.181462 15 C 2.786555 2.179817 2.680438 3.025390 2.919870 16 H 4.413204 4.715361 5.517669 5.518072 4.716605 17 H 3.997314 3.643992 3.354537 2.686920 2.355851 18 H 3.405452 2.355404 2.687065 3.355325 3.645367 19 H 3.020905 3.837066 4.805165 4.805434 3.837968 20 O 3.488433 3.787627 4.194312 3.780354 2.832175 21 O 2.928933 2.830953 3.780017 4.194751 3.788856 22 H 1.110830 2.123005 2.989713 3.489194 3.272432 23 H 2.179730 3.272801 3.489618 2.990099 2.122974 6 7 8 9 10 6 C 0.000000 7 H 2.192083 0.000000 8 H 3.510294 2.468776 0.000000 9 H 3.992898 4.299998 2.509846 0.000000 10 H 3.479232 4.926881 4.290069 2.491216 0.000000 11 H 2.198929 4.168515 4.859157 4.290027 2.509836 12 H 1.108215 2.321690 4.168393 4.926722 4.299895 13 C 3.337988 2.746465 4.110284 5.431641 5.432137 14 C 2.787183 3.330125 3.642491 3.810472 3.327087 15 C 3.146997 2.805443 2.555408 3.326303 3.810808 16 H 4.413652 3.744965 4.972706 6.310633 6.311177 17 H 3.405112 4.330867 4.421503 3.998192 2.982805 18 H 3.998134 3.486000 2.391892 2.982683 3.998882 19 H 3.021284 2.270117 4.232512 5.760885 5.761255 20 O 2.929334 3.337746 4.460212 5.089367 4.483310 21 O 3.488920 2.393850 2.927316 4.482811 5.089873 22 H 2.179732 1.769256 2.584039 3.824923 4.507472 23 H 1.110835 2.903374 4.215624 4.507871 3.825428 11 12 13 14 15 11 H 0.000000 12 H 2.468653 0.000000 13 C 4.111532 2.746990 0.000000 14 C 2.556936 2.805708 2.303482 0.000000 15 C 3.643453 3.330290 2.303542 1.386502 0.000000 16 H 4.974033 3.745442 1.098138 3.024804 3.024950 17 H 2.392387 3.485348 3.235225 1.073320 2.258189 18 H 4.422588 4.331438 3.235109 2.257973 1.073388 19 H 4.233450 2.270697 1.097495 2.998070 2.998076 20 O 2.928683 2.394060 1.453037 1.410687 2.285129 21 O 4.461370 3.338270 1.452987 2.285130 1.410820 22 H 4.215429 2.903663 4.356389 4.227706 3.834831 23 H 2.584256 1.769270 4.356765 3.835707 4.227943 16 17 18 19 20 16 H 0.000000 17 H 3.795777 0.000000 18 H 3.795496 2.846616 0.000000 19 H 1.861332 3.956829 3.956953 0.000000 20 O 2.077384 2.060813 3.298645 2.082948 0.000000 21 O 2.077363 3.298903 2.060917 2.082950 2.330749 22 H 5.416514 5.019114 4.324056 3.885712 4.557613 23 H 5.416890 4.324062 5.020000 3.885902 3.931253 21 22 23 21 O 0.000000 22 H 3.930670 0.000000 23 H 4.557926 2.282874 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): 1.8962457 1.0946088 1.0204646 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 383.2020313286 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.037075 -0.000022 0.036933 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643796689127E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-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 0.000094917 -0.000040263 -0.000513341 2 6 -0.010272542 0.003161664 0.005040358 3 6 0.000576950 0.002821687 0.001078935 4 6 0.000563084 -0.002813564 0.001059628 5 6 -0.010222978 -0.003159674 0.005017012 6 6 0.000095352 0.000042209 -0.000509836 7 1 0.000032570 0.000034561 -0.000281395 8 1 -0.000144865 0.000055312 0.000147572 9 1 0.000441181 -0.000172036 -0.000422049 10 1 0.000440374 0.000171734 -0.000420668 11 1 -0.000152673 -0.000061850 0.000152750 12 1 0.000033542 -0.000033949 -0.000283336 13 6 0.000790225 -0.000005547 0.000481122 14 6 0.009011154 0.002879804 -0.007062140 15 6 0.009037472 -0.002879140 -0.007106025 16 1 0.000050859 -0.000000032 0.000033041 17 1 -0.000750231 -0.000108767 0.000964458 18 1 -0.000741409 0.000111860 0.000977565 19 1 0.000030479 0.000000196 0.000027865 20 8 0.000380549 -0.000288709 0.000633968 21 8 0.000361073 0.000285165 0.000618749 22 1 0.000171332 -0.000070700 0.000182369 23 1 0.000173587 0.000070038 0.000183400 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272542 RMS 0.002914448 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 = 0.000020134 at pt 18 Maximum DWI gradient std dev = 0.028878828 at pt 22 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721832 0.769318 1.452868 2 6 0 -1.145913 1.363253 0.135273 3 6 0 -2.039320 0.714460 -0.678104 4 6 0 -2.040070 -0.712502 -0.678939 5 6 0 -1.147597 -1.363247 0.133816 6 6 0 -0.722517 -0.771298 1.451940 7 1 0 0.270789 1.159668 1.752634 8 1 0 -0.957218 2.431593 0.033630 9 1 0 -2.621701 1.244775 -1.424924 10 1 0 -2.622923 -1.241296 -1.426486 11 1 0 -0.959685 -2.431555 0.030650 12 1 0 0.269907 -1.162875 1.750791 13 6 0 2.343983 -0.000728 0.379940 14 6 0 0.636503 -0.687297 -0.998186 15 6 0 0.636650 0.688643 -0.997044 16 1 0 3.385845 -0.000706 0.033093 17 1 0 0.317583 -1.427800 -1.705406 18 1 0 0.318785 1.430158 -1.703739 19 1 0 2.199602 -0.001565 1.467810 20 8 0 1.678311 -1.165912 -0.178854 21 8 0 1.678838 1.165579 -0.177044 22 1 0 -1.435350 1.139038 2.220687 23 1 0 -1.436016 -1.141310 2.219634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506207 0.000000 3 C 2.505958 1.371383 0.000000 4 C 2.911725 2.402336 1.426963 0.000000 5 C 2.543425 2.726501 2.402343 1.371330 0.000000 6 C 1.540616 2.543459 2.911792 2.506002 1.506170 7 H 1.107939 2.159710 3.382795 3.841567 3.316246 8 H 2.198364 1.089627 2.150827 3.400832 3.800934 9 H 3.480984 2.150861 1.085423 2.173873 3.377045 10 H 3.993419 3.377030 2.173856 1.085435 2.150814 11 H 3.510679 3.800815 3.400787 2.150788 1.089603 12 H 2.192184 3.315986 3.841411 3.382663 2.159646 13 C 3.338168 3.754954 4.565555 4.565935 3.756083 14 C 3.158238 2.943891 3.037664 2.695663 2.218412 15 C 2.802508 2.216929 2.695033 3.037964 2.944933 16 H 4.413809 4.733673 5.518123 5.518532 4.734845 17 H 3.985273 3.649643 3.346582 2.669047 2.352372 18 H 3.388770 2.351975 2.669234 3.347448 3.651027 19 H 3.021467 3.851085 4.804800 4.805079 3.851942 20 O 3.488312 3.804155 4.195930 3.779157 2.849993 21 O 2.928626 2.848831 3.778791 4.196351 3.805303 22 H 1.111462 2.117309 2.991327 3.493096 3.270973 23 H 2.179103 3.271323 3.493529 2.991736 2.117329 6 7 8 9 10 6 C 0.000000 7 H 2.192191 0.000000 8 H 3.510726 2.465922 0.000000 9 H 3.993469 4.297746 2.511259 0.000000 10 H 3.481060 4.923921 4.289129 2.486072 0.000000 11 H 2.198356 4.168474 4.863150 4.289102 2.511239 12 H 1.107948 2.322543 4.168294 4.923752 4.297639 13 C 3.338620 2.743891 4.115100 5.428336 5.428843 14 C 2.803053 3.333471 3.651310 3.811942 3.333800 15 C 3.158525 2.813618 2.576933 3.333049 3.812336 16 H 4.414247 3.742574 4.977778 6.306160 6.306721 17 H 3.388456 4.319168 4.420891 3.982552 2.959587 18 H 3.986104 3.467273 2.376870 2.959487 3.983363 19 H 3.021841 2.269340 4.235877 5.759014 5.759395 20 O 2.929025 3.334679 4.464663 5.084704 4.479162 21 O 3.488780 2.388785 2.931888 4.478628 5.085204 22 H 2.179102 1.769297 2.585059 3.835244 4.514222 23 H 1.111461 2.902718 4.215863 4.514649 3.835745 11 12 13 14 15 11 H 0.000000 12 H 2.465832 0.000000 13 C 4.116448 2.744377 0.000000 14 C 2.578518 2.813794 2.299150 0.000000 15 C 3.652406 3.333648 2.299196 1.375940 0.000000 16 H 4.979223 3.743019 1.098080 3.015597 3.015702 17 H 2.377568 3.466663 3.239058 1.072481 2.254531 18 H 4.422150 4.319720 3.238916 2.254410 1.072521 19 H 4.236906 2.269899 1.097410 2.999107 2.999118 20 O 2.933389 2.388962 1.453624 1.409163 2.279006 21 O 4.465906 3.335166 1.453589 2.279009 1.409263 22 H 4.215644 2.903017 4.355545 4.241370 3.853548 23 H 2.585203 1.769308 4.355892 3.854326 4.241661 16 17 18 19 20 16 H 0.000000 17 H 3.804367 0.000000 18 H 3.804052 2.857958 0.000000 19 H 1.861608 3.955432 3.955506 0.000000 20 O 2.078052 2.061681 3.303508 2.083015 0.000000 21 O 2.078040 3.303713 2.061684 2.083019 2.331492 22 H 5.415580 5.007558 4.308464 3.883385 4.556916 23 H 5.415929 4.308495 5.008456 3.883552 3.930952 21 22 23 21 O 0.000000 22 H 3.930393 0.000000 23 H 4.557205 2.280348 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): 1.8911100 1.0906904 1.0171095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9623406255 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000118 0.000001 0.000183 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888292407109E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127317 -0.000016847 -0.000600342 2 6 -0.015985601 0.005031567 0.008046776 3 6 0.000608416 0.003794813 0.001500646 4 6 0.000607862 -0.003796433 0.001494483 5 6 -0.015946865 -0.005017994 0.008013618 6 6 -0.000120546 0.000017100 -0.000605293 7 1 0.000075956 0.000038938 -0.000502095 8 1 -0.000408821 0.000188935 0.000337211 9 1 0.000636738 -0.000238713 -0.000660357 10 1 0.000636201 0.000238558 -0.000659166 11 1 -0.000411474 -0.000190513 0.000338377 12 1 0.000076391 -0.000037759 -0.000502091 13 6 0.001363086 -0.000003672 0.000797214 14 6 0.014153988 0.004023656 -0.011213521 15 6 0.014193841 -0.004022641 -0.011249586 16 1 0.000100773 -0.000000075 0.000057249 17 1 -0.001040151 -0.000272160 0.001236660 18 1 -0.001041914 0.000272628 0.001238392 19 1 0.000061779 0.000000409 0.000048478 20 8 0.000950653 -0.000492800 0.001060625 21 8 0.000943628 0.000484663 0.001052139 22 1 0.000336425 -0.000126478 0.000386075 23 1 0.000336952 0.000124818 0.000384506 ------------------------------------------------------------------- Cartesian Forces: Max 0.015985601 RMS 0.004546815 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 = 0.000016914 at pt 45 Maximum DWI gradient std dev = 0.018661673 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51525 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722101 0.769318 1.452381 2 6 0 -1.162115 1.368293 0.143383 3 6 0 -2.038756 0.718199 -0.676590 4 6 0 -2.039507 -0.716243 -0.677431 5 6 0 -1.163762 -1.368274 0.141894 6 6 0 -0.722780 -0.771297 1.451448 7 1 0 0.271945 1.160019 1.746284 8 1 0 -0.963331 2.434372 0.038296 9 1 0 -2.614518 1.242229 -1.432975 10 1 0 -2.615744 -1.238751 -1.434521 11 1 0 -0.965825 -2.434344 0.035326 12 1 0 0.271066 -1.163214 1.744443 13 6 0 2.345415 -0.000732 0.380756 14 6 0 0.650875 -0.683189 -1.009509 15 6 0 0.651059 0.684536 -1.008401 16 1 0 3.387200 -0.000707 0.033819 17 1 0 0.305382 -1.432730 -1.693211 18 1 0 0.306559 1.435101 -1.691530 19 1 0 2.200429 -0.001561 1.468451 20 8 0 1.679183 -1.166296 -0.178024 21 8 0 1.679705 1.165957 -0.176221 22 1 0 -1.430952 1.137499 2.226040 23 1 0 -1.431615 -1.139792 2.224967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505277 0.000000 3 C 2.503740 1.365092 0.000000 4 C 2.911795 2.406001 1.434443 0.000000 5 C 2.545926 2.736567 2.406013 1.365052 0.000000 6 C 1.540616 2.545957 2.911862 2.503782 1.505250 7 H 1.107770 2.160833 3.377109 3.838954 3.320781 8 H 2.197779 1.089533 2.147755 3.405407 3.809333 9 H 3.482839 2.147154 1.085462 2.176488 3.376334 10 H 3.994049 3.376314 2.176471 1.085472 2.147118 11 H 3.511537 3.809232 3.405368 2.147717 1.089514 12 H 2.192341 3.320531 3.838801 3.376981 2.160773 13 C 3.339313 3.772710 4.566815 4.567194 3.773797 14 C 3.171079 2.970635 3.051039 2.711001 2.255654 15 C 2.819256 2.254270 2.710413 3.051372 2.971662 16 H 4.414931 4.752098 5.519285 5.519694 4.753227 17 H 3.974857 3.656823 3.339909 2.653991 2.351626 18 H 3.374253 2.351250 2.654158 3.340764 3.658168 19 H 3.022532 3.865102 4.805200 4.805480 3.865933 20 O 3.488695 3.821050 4.197971 3.778970 2.868009 21 O 2.928881 2.866885 3.778599 4.198385 3.822150 22 H 1.112014 2.112581 2.995079 3.498120 3.270161 23 H 2.178302 3.270491 3.498540 2.995470 2.112615 6 7 8 9 10 6 C 0.000000 7 H 2.192348 0.000000 8 H 3.511578 2.463150 0.000000 9 H 3.994103 4.294895 2.512422 0.000000 10 H 3.482908 4.920404 4.288530 2.480980 0.000000 11 H 2.197770 4.168801 4.868717 4.288506 2.512395 12 H 1.107779 2.323233 4.168608 4.920237 4.294787 13 C 3.339756 2.740673 4.122476 5.425450 5.425958 14 C 2.819752 3.336975 3.663706 3.814361 3.340672 15 C 3.171394 2.821011 2.600722 3.339952 3.814789 16 H 4.415361 3.739603 4.985654 6.302142 6.302707 17 H 3.373943 4.307388 4.422920 3.968494 2.938967 18 H 3.975681 3.448976 2.367163 2.938834 3.969307 19 H 3.022902 2.268372 4.241284 5.757517 5.757900 20 O 2.929271 3.330919 4.471519 5.080528 4.475538 21 O 3.489154 2.382824 2.939478 4.474998 5.081027 22 H 2.178303 1.769331 2.585879 3.847101 4.522168 23 H 1.112011 2.901790 4.216096 4.522590 3.847572 11 12 13 14 15 11 H 0.000000 12 H 2.463077 0.000000 13 C 4.123845 2.741154 0.000000 14 C 2.602296 2.821157 2.295659 0.000000 15 C 3.664845 3.337172 2.295689 1.367725 0.000000 16 H 4.987125 3.740046 1.098035 3.006957 3.007033 17 H 2.367918 3.448373 3.242483 1.071740 2.251949 18 H 4.424206 4.307947 3.242363 2.251856 1.071771 19 H 4.242339 2.268932 1.097315 3.001003 3.001011 20 O 2.941008 2.382998 1.454180 1.407898 2.274234 21 O 4.472779 3.331403 1.454152 2.274248 1.407978 22 H 4.215878 2.902082 4.354491 4.256487 3.873184 23 H 2.585992 1.769343 4.354828 3.873898 4.256803 16 17 18 19 20 16 H 0.000000 17 H 3.811945 0.000000 18 H 3.811656 2.867832 0.000000 19 H 1.861878 3.954182 3.954266 0.000000 20 O 2.078652 2.062549 3.307879 2.083071 0.000000 21 O 2.078644 3.308051 2.062554 2.083074 2.332254 22 H 5.414419 4.998146 4.295913 3.880507 4.556307 23 H 5.414760 4.295939 4.999027 3.880675 3.930921 21 22 23 21 O 0.000000 22 H 3.930376 0.000000 23 H 4.556588 2.277291 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): 1.8852183 1.0862959 1.0134023 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6727753565 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120623474215E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.66D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 -0.000546072 0.000043909 -0.000433476 2 6 -0.018452185 0.006103654 0.009797584 3 6 0.000176237 0.003601373 0.001369114 4 6 0.000176229 -0.003602776 0.001362784 5 6 -0.018409208 -0.006089160 0.009760724 6 6 -0.000538730 -0.000043634 -0.000439988 7 1 0.000110492 0.000029777 -0.000687563 8 1 -0.000743304 0.000311519 0.000542081 9 1 0.000696320 -0.000259757 -0.000748399 10 1 0.000695885 0.000259502 -0.000746930 11 1 -0.000745594 -0.000312517 0.000542822 12 1 0.000110810 -0.000028494 -0.000687348 13 6 0.001789033 -0.000004533 0.001010439 14 6 0.016615683 0.003582173 -0.013475214 15 6 0.016658417 -0.003580320 -0.013513196 16 1 0.000140072 -0.000000206 0.000075985 17 1 -0.000993047 -0.000300032 0.001202088 18 1 -0.000995311 0.000300626 0.001203871 19 1 0.000092147 0.000000437 0.000064521 20 8 0.001593871 -0.000580316 0.001321902 21 8 0.001587959 0.000571184 0.001311682 22 1 0.000490029 -0.000168934 0.000584261 23 1 0.000490267 0.000166527 0.000582255 ------------------------------------------------------------------- Cartesian Forces: Max 0.018452185 RMS 0.005307808 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 = 0.000011140 at pt 45 Maximum DWI gradient std dev = 0.010326859 at pt 47 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 = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77287 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722734 0.769371 1.452133 2 6 0 -1.178112 1.373540 0.151887 3 6 0 -2.038692 0.721150 -0.675448 4 6 0 -2.039443 -0.719196 -0.676294 5 6 0 -1.179721 -1.373508 0.150367 6 6 0 -0.723406 -0.771351 1.451194 7 1 0 0.273296 1.160221 1.738799 8 1 0 -0.972339 2.437966 0.044578 9 1 0 -2.607754 1.239795 -1.440686 10 1 0 -2.608984 -1.236320 -1.442217 11 1 0 -0.974854 -2.437947 0.041613 12 1 0 0.272419 -1.163402 1.736960 13 6 0 2.347035 -0.000736 0.381649 14 6 0 0.665319 -0.680156 -1.021211 15 6 0 0.665539 0.681504 -1.020135 16 1 0 3.388779 -0.000710 0.034664 17 1 0 0.295790 -1.436868 -1.683044 18 1 0 0.296943 1.439249 -1.681347 19 1 0 2.201466 -0.001557 1.469166 20 8 0 1.680377 -1.166672 -0.177152 21 8 0 1.680896 1.166327 -0.175356 22 1 0 -1.425526 1.135778 2.232782 23 1 0 -1.426187 -1.138097 2.231687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504336 0.000000 3 C 2.502134 1.360402 0.000000 4 C 2.912002 2.409838 1.440347 0.000000 5 C 2.548600 2.747048 2.409854 1.360372 0.000000 6 C 1.540722 2.548629 2.912068 2.502174 1.504317 7 H 1.107707 2.161105 3.371448 3.835837 3.324779 8 H 2.197208 1.089432 2.145461 3.409698 3.818578 9 H 3.484681 2.144308 1.085547 2.178284 3.376401 10 H 3.994746 3.376378 2.178269 1.085556 2.144279 11 H 3.512837 3.818495 3.409667 2.145424 1.089417 12 H 2.192503 3.324540 3.835686 3.371323 2.161049 13 C 3.341030 3.790525 4.568717 4.569094 3.791570 14 C 3.185161 2.998677 3.065108 2.726945 2.292925 15 C 2.836747 2.291636 2.726398 3.065472 2.999689 16 H 4.416648 4.770618 5.521122 5.521529 4.771704 17 H 3.966638 3.665754 3.334981 2.642331 2.354261 18 H 3.362614 2.353902 2.642479 3.335824 3.667058 19 H 3.024163 3.879131 4.806310 4.806591 3.879937 20 O 3.489667 3.838215 4.200434 3.779740 2.886211 21 O 2.929800 2.885125 3.779366 4.200840 3.839269 22 H 1.112468 2.108997 3.000948 3.504361 3.270075 23 H 2.177381 3.270386 3.504768 3.001318 2.109042 6 7 8 9 10 6 C 0.000000 7 H 2.192510 0.000000 8 H 3.512870 2.460615 0.000000 9 H 3.994802 4.291376 2.513206 0.000000 10 H 3.484742 4.916279 4.288303 2.476116 0.000000 11 H 2.197200 4.169548 4.875915 4.288282 2.513174 12 H 1.107716 2.323624 4.169345 4.916115 4.291266 13 C 3.341464 2.736800 4.132691 5.423076 5.423585 14 C 2.837193 3.340408 3.679744 3.817745 3.347779 15 C 3.185502 2.827498 2.627055 3.347088 3.818206 16 H 4.417070 3.736051 4.996658 6.298724 6.299291 17 H 3.362309 4.295857 4.427998 3.956492 2.921631 18 H 3.967452 3.431591 2.363754 2.921466 3.957305 19 H 3.024530 2.267216 4.248972 5.756456 5.756841 20 O 2.930181 3.326436 4.481014 5.076974 4.472567 21 O 3.490118 2.375998 2.950440 4.472021 5.077471 22 H 2.177382 1.769354 2.586370 3.860421 4.531339 23 H 1.112463 2.900594 4.216356 4.531754 3.860858 11 12 13 14 15 11 H 0.000000 12 H 2.460560 0.000000 13 C 4.134074 2.737279 0.000000 14 C 2.628610 2.827615 2.292989 0.000000 15 C 3.680920 3.340628 2.293007 1.361660 0.000000 16 H 4.998146 3.736491 1.098011 2.998959 2.999009 17 H 2.364558 3.430999 3.245464 1.071068 2.250258 18 H 4.429301 4.296419 3.245363 2.250190 1.071093 19 H 4.250048 2.267779 1.097217 3.003702 3.003708 20 O 2.951990 2.376170 1.454681 1.406939 2.270742 21 O 4.482284 3.326920 1.454658 2.270763 1.407002 22 H 4.216140 2.900877 4.353226 4.272906 3.893634 23 H 2.586452 1.769366 4.353555 3.894285 4.273244 16 17 18 19 20 16 H 0.000000 17 H 3.818331 0.000000 18 H 3.818066 2.876117 0.000000 19 H 1.862125 3.953245 3.953335 0.000000 20 O 2.079176 2.063443 3.311693 2.083120 0.000000 21 O 2.079170 3.311837 2.063449 2.083122 2.332999 22 H 5.413027 4.991506 4.287121 3.877075 4.555842 23 H 5.413359 4.287142 4.992367 3.877245 3.931166 21 22 23 21 O 0.000000 22 H 3.930639 0.000000 23 H 4.556115 2.273875 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): 1.8786672 1.0814401 1.0093766 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3351299202 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155429251280E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010579 0.000106391 -0.000137340 2 6 -0.019106756 0.006450161 0.010539590 3 6 -0.000278191 0.002985483 0.001094593 4 6 -0.000276567 -0.002986902 0.001089348 5 6 -0.019064424 -0.006435391 0.010502071 6 6 -0.001002535 -0.000106179 -0.000145283 7 1 0.000131498 0.000011115 -0.000827772 8 1 -0.001073670 0.000409833 0.000728047 9 1 0.000676422 -0.000252902 -0.000741277 10 1 0.000675976 0.000252546 -0.000739783 11 1 -0.001075280 -0.000410521 0.000728230 12 1 0.000131747 -0.000009704 -0.000827388 13 6 0.002084328 -0.000004761 0.001131974 14 6 0.017408766 0.002741582 -0.014406431 15 6 0.017449815 -0.002738290 -0.014443249 16 1 0.000170852 -0.000000329 0.000093518 17 1 -0.000771452 -0.000268634 0.000999674 18 1 -0.000773830 0.000268979 0.001001542 19 1 0.000116152 0.000000444 0.000074864 20 8 0.002179025 -0.000573103 0.001408458 21 8 0.002174946 0.000563047 0.001397093 22 1 0.000616846 -0.000187467 0.000740950 23 1 0.000616913 0.000184601 0.000738570 ------------------------------------------------------------------- Cartesian Forces: Max 0.019106756 RMS 0.005551294 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 = 0.000006718 at pt 34 Maximum DWI gradient std dev = 0.007207150 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03050 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723735 0.769468 1.452149 2 6 0 -1.193924 1.378798 0.160612 3 6 0 -2.039001 0.723456 -0.674587 4 6 0 -2.039751 -0.721503 -0.675437 5 6 0 -1.195499 -1.378755 0.159061 6 6 0 -0.724401 -0.771448 1.451203 7 1 0 0.274788 1.160232 1.730247 8 1 0 -0.984290 2.442285 0.052453 9 1 0 -2.601499 1.237519 -1.447900 10 1 0 -2.602733 -1.234047 -1.449415 11 1 0 -0.986817 -2.442271 0.049488 12 1 0 0.273913 -1.163399 1.728412 13 6 0 2.348836 -0.000740 0.382602 14 6 0 0.679753 -0.677955 -1.033146 15 6 0 0.680006 0.679306 -1.032099 16 1 0 3.390595 -0.000714 0.035668 17 1 0 0.289011 -1.440224 -1.675167 18 1 0 0.290141 1.442612 -1.673454 19 1 0 2.202683 -0.001552 1.469943 20 8 0 1.681884 -1.167013 -0.176287 21 8 0 1.682402 1.166661 -0.174498 22 1 0 -1.419117 1.134025 2.240750 23 1 0 -1.419777 -1.136374 2.239630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 C 2.501009 1.356904 0.000000 4 C 2.912304 2.413642 1.444960 0.000000 5 C 2.551372 2.757554 2.413660 1.356881 0.000000 6 C 1.540916 2.551398 2.912369 2.501047 1.503458 7 H 1.107738 2.160704 3.365654 3.832145 3.328186 8 H 2.196669 1.089334 2.143683 3.413704 3.828357 9 H 3.486453 2.142088 1.085669 2.179456 3.376988 10 H 3.995470 3.376965 2.179442 1.085676 2.142065 11 H 3.514533 3.828291 3.413679 2.143648 1.089322 12 H 2.192624 3.327959 3.831997 3.365532 2.160651 13 C 3.343328 3.808353 4.571129 4.571502 3.809358 14 C 3.200235 3.027534 3.079634 2.743274 2.330033 15 C 2.854839 2.328833 2.742766 3.080024 3.028530 16 H 4.418972 4.789204 5.523531 5.523935 4.790249 17 H 3.960871 3.676421 3.332014 2.634227 2.360497 18 H 3.354171 2.360153 2.634355 3.332841 3.677683 19 H 3.026337 3.893155 4.807966 4.808246 3.893937 20 O 3.491242 3.855506 4.203233 3.781296 2.904588 21 O 2.931422 2.903541 3.780920 4.203632 3.856516 22 H 1.112811 2.106561 3.008657 3.511740 3.270702 23 H 2.176427 3.270996 3.512131 3.009003 2.106612 6 7 8 9 10 6 C 0.000000 7 H 2.192631 0.000000 8 H 3.514558 2.458441 0.000000 9 H 3.995528 4.287146 2.513540 0.000000 10 H 3.486505 4.911512 4.288401 2.471566 0.000000 11 H 2.196661 4.170687 4.884557 4.288382 2.513504 12 H 1.107746 2.323631 4.170476 4.911350 4.287035 13 C 3.343752 2.732339 4.145732 5.421240 5.421749 14 C 2.855237 3.343542 3.699117 3.822000 3.355181 15 C 3.200599 2.833028 2.655980 3.354515 3.822492 16 H 4.419384 3.731976 5.010803 6.295982 6.296552 17 H 3.353872 4.284790 4.436197 3.946772 2.907862 18 H 3.961671 3.415430 2.366913 2.907666 3.947584 19 H 3.026700 2.265895 4.258922 5.755804 5.756190 20 O 2.931792 3.321274 4.493088 5.074066 4.470268 21 O 3.491685 2.368432 2.964788 4.469718 5.074563 22 H 2.176428 1.769354 2.586361 3.874904 4.541589 23 H 1.112806 2.899210 4.216656 4.541994 3.875304 11 12 13 14 15 11 H 0.000000 12 H 2.458402 0.000000 13 C 4.147122 2.732816 0.000000 14 C 2.657511 2.833119 2.291025 0.000000 15 C 3.700321 3.343784 2.291034 1.357262 0.000000 16 H 5.012298 3.732415 1.098009 2.991602 2.991630 17 H 2.367757 3.414852 3.247984 1.070479 2.249182 18 H 4.437507 4.285353 3.247900 2.249132 1.070498 19 H 4.260013 2.266462 1.097120 3.007040 3.007047 20 O 2.966349 2.368602 1.455119 1.406290 2.268274 21 O 4.494362 3.321759 1.455101 2.268301 1.406340 22 H 4.216444 2.899482 4.351767 4.290329 3.914668 23 H 2.586415 1.769367 4.352087 3.915257 4.290687 16 17 18 19 20 16 H 0.000000 17 H 3.823476 0.000000 18 H 3.823232 2.882836 0.000000 19 H 1.862331 3.952674 3.952768 0.000000 20 O 2.079632 2.064312 3.314906 2.083171 0.000000 21 O 2.079629 3.315026 2.064318 2.083171 2.333675 22 H 5.411409 4.987872 4.282264 3.873128 4.555552 23 H 5.411732 4.282280 4.988708 3.873301 3.931653 21 22 23 21 O 0.000000 22 H 3.931145 0.000000 23 H 4.555820 2.270399 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): 1.8716662 1.0761863 1.0051041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9582125544 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190787495138E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439550 0.000152287 0.000193651 2 6 -0.018792039 0.006280640 0.010604057 3 6 -0.000618684 0.002322297 0.000828232 4 6 -0.000615799 -0.002323653 0.000823848 5 6 -0.018752407 -0.006266599 0.010568232 6 6 -0.001430989 -0.000152059 0.000184667 7 1 0.000138412 -0.000011641 -0.000922764 8 1 -0.001357618 0.000474981 0.000878403 9 1 0.000613425 -0.000230659 -0.000680696 10 1 0.000612989 0.000230239 -0.000679295 11 1 -0.001358551 -0.000475323 0.000878099 12 1 0.000138650 0.000013163 -0.000922295 13 6 0.002275026 -0.000004647 0.001182646 14 6 0.017242022 0.001952786 -0.014458579 15 6 0.017278762 -0.001948279 -0.014492362 16 1 0.000194266 -0.000000430 0.000110663 17 1 -0.000488757 -0.000214890 0.000731666 18 1 -0.000490995 0.000215078 0.000733466 19 1 0.000131391 0.000000427 0.000079983 20 8 0.002651731 -0.000493282 0.001343276 21 8 0.002649715 0.000482728 0.001331062 22 1 0.000709516 -0.000182237 0.000843305 23 1 0.000709485 0.000179072 0.000840734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792039 RMS 0.005497599 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 = 0.000004028 at pt 34 Maximum DWI gradient std dev = 0.005231990 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28815 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725098 0.769596 1.452436 2 6 0 -1.209580 1.383910 0.169432 3 6 0 -2.039577 0.725251 -0.673937 4 6 0 -2.040324 -0.723299 -0.674790 5 6 0 -1.211123 -1.383855 0.167852 6 6 0 -0.725756 -0.771575 1.451482 7 1 0 0.276352 1.160030 1.720736 8 1 0 -0.999081 2.447192 0.061841 9 1 0 -2.595830 1.235432 -1.454507 10 1 0 -2.597068 -1.231964 -1.456009 11 1 0 -1.001614 -2.447181 0.058872 12 1 0 0.275479 -1.163181 1.718905 13 6 0 2.350809 -0.000744 0.383600 14 6 0 0.694132 -0.676367 -1.045173 15 6 0 0.694413 0.677722 -1.044153 16 1 0 3.392653 -0.000718 0.036867 17 1 0 0.285045 -1.442855 -1.669661 18 1 0 0.286152 1.445249 -1.667932 19 1 0 2.204038 -0.001548 1.470763 20 8 0 1.683691 -1.167295 -0.175481 21 8 0 1.684208 1.166937 -0.173699 22 1 0 -1.411824 1.132387 2.249715 23 1 0 -1.412484 -1.134768 2.248568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502732 0.000000 3 C 2.500256 1.354252 0.000000 4 C 2.912670 2.417267 1.448551 0.000000 5 C 2.554158 2.767766 2.417286 1.354236 0.000000 6 C 1.541171 2.554183 2.912734 2.500291 1.502722 7 H 1.107848 2.159782 3.359616 3.827854 3.330973 8 H 2.196167 1.089245 2.142215 3.417431 3.838375 9 H 3.488117 2.140307 1.085814 2.180178 3.377888 10 H 3.996193 3.377866 2.180165 1.085820 2.140289 11 H 3.516551 3.838324 3.417411 2.142182 1.089235 12 H 2.192667 3.330757 3.827709 3.359497 2.159734 13 C 3.346197 3.826160 4.573942 4.574311 3.827127 14 C 3.216065 3.056816 3.094433 2.759825 2.366847 15 C 2.873397 2.365730 2.759352 3.094847 3.057797 16 H 4.421888 4.807839 5.526428 5.526827 4.808844 17 H 3.957628 3.688736 3.331069 2.629614 2.370328 18 H 3.349005 2.369997 2.629723 3.331880 3.689955 19 H 3.029000 3.907140 4.810016 4.810295 3.907899 20 O 3.493412 3.872807 4.206295 3.783482 2.923136 21 O 2.933761 2.922127 3.783107 4.206688 3.873776 22 H 1.113043 2.105171 3.017876 3.520130 3.271988 23 H 2.175529 3.272265 3.520504 3.018197 2.105224 6 7 8 9 10 6 C 0.000000 7 H 2.192673 0.000000 8 H 3.516571 2.456715 0.000000 9 H 3.996251 4.282206 2.513421 0.000000 10 H 3.488161 4.906107 4.288778 2.467397 0.000000 11 H 2.196160 4.172165 4.894375 4.288762 2.513382 12 H 1.107856 2.323212 4.171949 4.905946 4.282095 13 C 3.346611 2.727397 4.161451 5.419964 5.420475 14 C 2.873749 3.346214 3.721434 3.827059 3.362955 15 C 3.216448 2.837606 2.687409 3.362310 3.827580 16 H 4.422290 3.727477 5.027944 6.293981 6.294553 17 H 3.348712 4.274328 4.447421 3.939411 2.897706 18 H 3.958410 3.400664 2.376517 2.897481 3.940220 19 H 3.029358 2.264447 4.270991 5.755525 5.755913 20 O 2.934117 3.315522 4.507561 5.071816 4.468650 21 O 3.493848 2.360294 2.982377 4.468097 5.072314 22 H 2.175531 1.769328 2.585704 3.890212 4.552729 23 H 1.113037 2.897736 4.217003 4.553122 3.890575 11 12 13 14 15 11 H 0.000000 12 H 2.456692 0.000000 13 C 4.162840 2.727873 0.000000 14 C 2.688912 2.837673 2.289637 0.000000 15 C 3.722659 3.346479 2.289638 1.354089 0.000000 16 H 5.029438 3.727914 1.098027 2.984850 2.984860 17 H 2.377391 3.400101 3.250069 1.069973 2.248486 18 H 4.448730 4.274890 3.249998 2.248450 1.069988 19 H 4.272091 2.265018 1.097026 3.010836 3.010844 20 O 2.983939 2.360461 1.455493 1.405918 2.266573 21 O 4.508833 3.316009 1.455479 2.266603 1.405957 22 H 4.216797 2.897997 4.350147 4.308472 3.936054 23 H 2.585732 1.769342 4.350458 3.936584 4.308845 16 17 18 19 20 16 H 0.000000 17 H 3.827431 0.000000 18 H 3.827207 2.888105 0.000000 19 H 1.862489 3.952489 3.952584 0.000000 20 O 2.080034 2.065120 3.317516 2.083230 0.000000 21 O 2.080034 3.317616 2.065127 2.083228 2.334233 22 H 5.409587 4.987259 4.281234 3.868725 4.555473 23 H 5.409902 4.281243 4.988069 3.868902 3.932350 21 22 23 21 O 0.000000 22 H 3.931863 0.000000 23 H 4.555736 2.267156 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): 1.8644105 1.0705967 1.0006452 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5509028757 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225334882177E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795934 0.000175950 0.000502919 2 6 -0.017970873 0.005791463 0.010257687 3 6 -0.000833156 0.001750467 0.000609195 4 6 -0.000829482 -0.001751762 0.000605338 5 6 -0.017934981 -0.005778719 0.010224893 6 6 -0.001787066 -0.000175647 0.000493347 7 1 0.000132332 -0.000034138 -0.000976193 8 1 -0.001575105 0.000506486 0.000987673 9 1 0.000530121 -0.000200955 -0.000595061 10 1 0.000529722 0.000200517 -0.000593834 11 1 -0.001575415 -0.000506513 0.000986974 12 1 0.000132608 0.000035748 -0.000975712 13 6 0.002384662 -0.000004350 0.001181115 14 6 0.016548884 0.001345766 -0.013950343 15 6 0.016580043 -0.001340413 -0.013979964 16 1 0.000211300 -0.000000512 0.000127206 17 1 -0.000211779 -0.000159464 0.000460224 18 1 -0.000213746 0.000159567 0.000461831 19 1 0.000137131 0.000000408 0.000080591 20 8 0.003004004 -0.000368353 0.001161114 21 8 0.003004027 0.000357760 0.001148265 22 1 0.000766385 -0.000159171 0.000892667 23 1 0.000766317 0.000155867 0.000890067 ------------------------------------------------------------------- Cartesian Forces: Max 0.017970873 RMS 0.005276712 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938383 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54582 # 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 -0.726809 0.769739 1.452987 2 6 0 -1.225103 1.388759 0.178268 3 6 0 -2.040344 0.726650 -0.673447 4 6 0 -2.041088 -0.724700 -0.674304 5 6 0 -1.226616 -1.388693 0.176660 6 6 0 -0.727459 -0.771718 1.452025 7 1 0 0.277905 1.159614 1.710400 8 1 0 -1.016498 2.452532 0.072623 9 1 0 -2.590796 1.233558 -1.460453 10 1 0 -2.592037 -1.230093 -1.461942 11 1 0 -1.019032 -2.452520 0.069645 12 1 0 0.277035 -1.162748 1.708573 13 6 0 2.352946 -0.000748 0.384630 14 6 0 0.708429 -0.675216 -1.057172 15 6 0 0.708736 0.676576 -1.056176 16 1 0 3.394958 -0.000724 0.038294 17 1 0 0.283735 -1.444853 -1.666454 18 1 0 0.284822 1.447250 -1.664711 19 1 0 2.205471 -0.001544 1.471608 20 8 0 1.685784 -1.167501 -0.174785 21 8 0 1.686301 1.167136 -0.173012 22 1 0 -1.403789 1.130982 2.259428 23 1 0 -1.404449 -1.133398 2.258253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502129 0.000000 3 C 2.499791 1.352193 0.000000 4 C 2.913081 2.420623 1.451350 0.000000 5 C 2.556882 2.777452 2.420643 1.352180 0.000000 6 C 1.541457 2.556905 2.913143 2.499821 1.502122 7 H 1.108023 2.158465 3.353277 3.822980 3.333138 8 H 2.195704 1.089169 2.140923 3.420889 3.848374 9 H 3.489657 2.138834 1.085969 2.180592 3.378953 10 H 3.996900 3.378932 2.180580 1.085975 2.138819 11 H 3.518804 3.848336 3.420875 2.140893 1.089161 12 H 2.192609 3.332932 3.822839 3.353161 2.158420 13 C 3.349616 3.843924 4.577078 4.577443 3.844855 14 C 3.232445 3.086236 3.109378 2.776487 2.403288 15 C 2.892295 2.402247 2.776046 3.109811 3.087201 16 H 4.425374 4.826512 5.529753 5.530147 4.827479 17 H 3.956833 3.702560 3.332091 2.628266 2.383566 18 H 3.347007 2.383247 2.628358 3.332886 3.703737 19 H 3.032077 3.921034 4.812325 4.812604 3.921772 20 O 3.496162 3.890035 4.209573 3.786181 2.941856 21 O 2.936818 2.940883 3.785809 4.209960 3.890966 22 H 1.113169 2.104663 3.028275 3.529376 3.273847 23 H 2.174760 3.274107 3.529732 3.028570 2.104716 6 7 8 9 10 6 C 0.000000 7 H 2.192614 0.000000 8 H 3.518817 2.455490 0.000000 9 H 3.996958 4.276590 2.512893 0.000000 10 H 3.489693 4.900104 4.289398 2.463651 0.000000 11 H 2.195697 4.173923 4.905053 4.289383 2.512853 12 H 1.108030 2.322362 4.173704 4.899945 4.276480 13 C 3.350019 2.722113 4.179603 5.419264 5.419777 14 C 2.892604 3.348343 3.746280 3.832876 3.371173 15 C 3.232844 2.841282 2.721147 3.370545 3.833423 16 H 4.425764 3.722679 5.047830 6.292769 6.293343 17 H 3.346720 4.264554 4.461457 3.934367 2.891022 18 H 3.957597 3.387352 2.392144 2.890772 3.935175 19 H 3.032430 2.262922 4.284942 5.755574 5.755965 20 O 2.937158 3.309306 4.524177 5.070223 4.467711 21 O 3.496589 2.351782 3.002949 4.467155 5.070722 22 H 2.174762 1.769279 2.584299 3.906024 4.564560 23 H 1.113163 2.896267 4.217390 4.564940 3.906350 11 12 13 14 15 11 H 0.000000 12 H 2.455482 0.000000 13 C 4.180986 2.722587 0.000000 14 C 2.722618 2.841326 2.288697 0.000000 15 C 3.747518 3.348629 2.288694 1.351792 0.000000 16 H 5.049316 3.723114 1.098061 2.978661 2.978656 17 H 2.393039 3.386804 3.251772 1.069548 2.248004 18 H 4.462761 4.265114 3.251713 2.247979 1.069559 19 H 4.286048 2.263495 1.096937 3.014912 3.014922 20 O 3.004505 2.351943 1.455803 1.405764 2.265412 21 O 4.525441 3.309796 1.455793 2.265443 1.405796 22 H 4.217189 2.896516 4.348418 4.327084 3.957585 23 H 2.584306 1.769293 4.348722 3.958059 4.327470 16 17 18 19 20 16 H 0.000000 17 H 3.830324 0.000000 18 H 3.830118 2.892104 0.000000 19 H 1.862597 3.952676 3.952770 0.000000 20 O 2.080396 2.065852 3.319563 2.083300 0.000000 21 O 2.080398 3.319645 2.065859 2.083296 2.334637 22 H 5.407603 4.989511 4.283725 3.863940 4.555643 23 H 5.407909 4.283725 4.990294 3.864120 3.933240 21 22 23 21 O 0.000000 22 H 3.932777 0.000000 23 H 4.555902 2.264381 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): 1.8570639 1.0647258 0.9960458 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1210499243 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258326283817E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069022 0.000179038 0.000762753 2 6 -0.016897019 0.005136715 0.009688409 3 6 -0.000950952 0.001298779 0.000435703 4 6 -0.000946884 -0.001300005 0.000432090 5 6 -0.016865231 -0.005125555 0.009659255 6 6 -0.002060077 -0.000178637 0.000753031 7 1 0.000115457 -0.000053409 -0.000993458 8 1 -0.001720931 0.000507912 0.001056728 9 1 0.000441035 -0.000168778 -0.000502729 10 1 0.000440698 0.000168360 -0.000501724 11 1 -0.001720716 -0.000507681 0.001055744 12 1 0.000115795 0.000055086 -0.000993028 13 6 0.002432305 -0.000003969 0.001142275 14 6 0.015582623 0.000915812 -0.013105138 15 6 0.015607916 -0.000910042 -0.013130072 16 1 0.000222978 -0.000000570 0.000142719 17 1 0.000026597 -0.000111806 0.000219326 18 1 0.000024933 0.000111880 0.000220690 19 1 0.000133938 0.000000384 0.000077636 20 8 0.003252530 -0.000226423 0.000900128 21 8 0.003254432 0.000216216 0.000886845 22 1 0.000789821 -0.000126476 0.000897660 23 1 0.000789774 0.000123172 0.000895157 ------------------------------------------------------------------- Cartesian Forces: Max 0.016897019 RMS 0.004966716 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089491 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80349 # 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 -0.728850 0.769884 1.453788 2 6 0 -1.240516 1.393266 0.187077 3 6 0 -2.041252 0.727744 -0.673087 4 6 0 -2.041992 -0.725795 -0.673947 5 6 0 -1.242001 -1.393190 0.185444 6 6 0 -0.729492 -0.771863 1.452816 7 1 0 0.279360 1.158998 1.699392 8 1 0 -1.036260 2.458137 0.084655 9 1 0 -2.586416 1.231908 -1.465730 10 1 0 -2.587661 -1.228447 -1.467208 11 1 0 -1.038790 -2.458122 0.081665 12 1 0 0.278493 -1.162113 1.697570 13 6 0 2.355242 -0.000751 0.385676 14 6 0 0.722636 -0.674373 -1.069044 15 6 0 0.722964 0.675738 -1.068070 16 1 0 3.397512 -0.000731 0.039977 17 1 0 0.284832 -1.446323 -1.665368 18 1 0 0.285901 1.448724 -1.663612 19 1 0 2.206915 -0.001540 1.472454 20 8 0 1.688156 -1.167620 -0.174248 21 8 0 1.688675 1.167248 -0.172485 22 1 0 -1.395174 1.129883 2.269653 23 1 0 -1.395833 -1.132336 2.268450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501653 0.000000 3 C 2.499554 1.350549 0.000000 4 C 2.913530 2.423664 1.453539 0.000000 5 C 2.559475 2.786458 2.423683 1.350539 0.000000 6 C 1.541748 2.559497 2.913589 2.499581 1.501648 7 H 1.108249 2.156849 3.346622 3.817572 3.334703 8 H 2.195272 1.089109 2.139729 3.424090 3.858135 9 H 3.491074 2.137582 1.086125 2.180807 3.380084 10 H 3.997590 3.380066 2.180797 1.086130 2.137569 11 H 3.521195 3.858109 3.424080 2.139702 1.089103 12 H 2.192438 3.334507 3.817432 3.346508 2.156808 13 C 3.353560 3.861632 4.580486 4.580847 3.862530 14 C 3.249211 3.115596 3.124387 2.793191 2.439311 15 C 2.911425 2.438338 2.792778 3.124837 3.116544 16 H 4.429399 4.845221 5.533471 5.533860 4.846152 17 H 3.958315 3.717729 3.334945 2.629864 2.399906 18 H 3.347943 2.399599 2.629942 3.335723 3.718866 19 H 3.035483 3.934775 4.814782 4.815059 3.935493 20 O 3.499477 3.907148 4.213043 3.789315 2.960756 21 O 2.940593 2.959818 3.788947 4.213425 3.908045 22 H 1.113204 2.104855 3.039549 3.539308 3.276170 23 H 2.174162 3.276416 3.539647 3.039819 2.104905 6 7 8 9 10 6 C 0.000000 7 H 2.192442 0.000000 8 H 3.521203 2.454790 0.000000 9 H 3.997647 4.270361 2.512033 0.000000 10 H 3.491104 4.893573 4.290224 2.460357 0.000000 11 H 2.195266 4.175897 4.916261 4.290210 2.511993 12 H 1.108256 2.321112 4.175677 4.893414 4.270253 13 C 3.353951 2.716644 4.199885 5.419146 5.419660 14 C 2.911694 3.349923 3.773242 3.839414 3.379881 15 C 3.249622 2.844147 2.756917 3.379268 3.839983 16 H 4.429777 3.717729 5.070145 6.292373 6.292948 17 H 3.347660 4.255507 4.478021 3.931519 2.887551 18 H 3.959059 3.375467 2.413185 2.887278 3.932324 19 H 3.035831 2.261375 4.300486 5.755896 5.756290 20 O 2.940915 3.302784 4.542641 5.069283 4.467444 21 O 3.499897 2.343109 3.026184 4.466886 5.069784 22 H 2.174165 1.769211 2.582110 3.922060 4.576886 23 H 1.113198 2.894876 4.217789 4.577252 3.922351 11 12 13 14 15 11 H 0.000000 12 H 2.454796 0.000000 13 C 4.201256 2.717115 0.000000 14 C 2.758354 2.844171 2.288096 0.000000 15 C 3.774486 3.350226 2.288089 1.350111 0.000000 16 H 5.071616 3.718159 1.098105 2.972993 2.972977 17 H 2.414092 3.374932 3.253162 1.069197 2.247636 18 H 4.479313 4.256062 3.253111 2.247618 1.069205 19 H 4.301592 2.261950 1.096853 3.019106 3.019119 20 O 3.027725 2.343263 1.456057 1.405767 2.264615 21 O 4.543893 3.303277 1.456048 2.264645 1.405793 22 H 4.217593 2.895114 4.346645 4.345959 3.979089 23 H 2.582097 1.769225 4.346940 3.979512 4.346355 16 17 18 19 20 16 H 0.000000 17 H 3.832326 0.000000 18 H 3.832135 2.895047 0.000000 19 H 1.862663 3.953193 3.953286 0.000000 20 O 2.080726 2.066503 3.321111 2.083382 0.000000 21 O 2.080731 3.321179 2.066510 2.083377 2.334868 22 H 5.405514 4.994362 4.289318 3.858845 4.556105 23 H 5.405810 4.289307 4.995118 3.859029 3.934337 21 22 23 21 O 0.000000 22 H 3.933898 0.000000 23 H 4.556362 2.262219 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): 1.8497530 1.0586179 0.9913368 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6749755736 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289371422329E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002262611 0.000166836 0.000964251 2 6 -0.015714093 0.004423476 0.009015470 3 6 -0.001005188 0.000956448 0.000298649 4 6 -0.001000997 -0.000957594 0.000295130 5 6 -0.015686366 -0.004413977 0.008990058 6 6 -0.002253797 -0.000166343 0.000954752 7 1 0.000090500 -0.000067816 -0.000980722 8 1 -0.001798973 0.000484923 0.001089478 9 1 0.000355414 -0.000137272 -0.000414685 10 1 0.000355157 0.000136901 -0.000413926 11 1 -0.001798347 -0.000484504 0.001088318 12 1 0.000090910 0.000069536 -0.000980390 13 6 0.002432802 -0.000003561 0.001077578 14 6 0.014488858 0.000622349 -0.012077678 15 6 0.014508627 -0.000616559 -0.012097892 16 1 0.000230204 -0.000000608 0.000156869 17 1 0.000214614 -0.000074900 0.000023918 18 1 0.000213230 0.000074973 0.000025050 19 1 0.000123212 0.000000361 0.000071968 20 8 0.003422144 -0.000090840 0.000595364 21 8 0.003425691 0.000081369 0.000581880 22 1 0.000784493 -0.000091703 0.000869437 23 1 0.000784516 0.000088505 0.000867122 ------------------------------------------------------------------- Cartesian Forces: Max 0.015714093 RMS 0.004615302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566638 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06118 # 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 -0.731204 0.770021 1.454820 2 6 0 -1.255838 1.397387 0.195842 3 6 0 -2.042272 0.728602 -0.672835 4 6 0 -2.043008 -0.726655 -0.673699 5 6 0 -1.257297 -1.397302 0.194185 6 6 0 -0.731837 -0.771999 1.453840 7 1 0 0.280626 1.158211 1.687874 8 1 0 -1.058050 2.463843 0.097778 9 1 0 -2.582681 1.230488 -1.470369 10 1 0 -2.583927 -1.227031 -1.471840 11 1 0 -1.060570 -2.463824 0.094773 12 1 0 0.279764 -1.161306 1.686054 13 6 0 2.357691 -0.000754 0.386727 14 6 0 0.736748 -0.673747 -1.080716 15 6 0 0.737092 0.675118 -1.079760 16 1 0 3.400319 -0.000738 0.041946 17 1 0 0.288048 -1.447373 -1.666158 18 1 0 0.289101 1.449777 -1.664390 19 1 0 2.208301 -0.001535 1.473281 20 8 0 1.690809 -1.167652 -0.173910 21 8 0 1.691332 1.167273 -0.172157 22 1 0 -1.386151 1.129115 2.280186 23 1 0 -1.386808 -1.131604 2.278956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501285 0.000000 3 C 2.499506 1.349204 0.000000 4 C 2.914011 2.426374 1.455257 0.000000 5 C 2.561887 2.794690 2.426392 1.349196 0.000000 6 C 1.542020 2.561908 2.914068 2.499529 1.501281 7 H 1.108515 2.155014 3.339666 3.811695 3.335711 8 H 2.194863 1.089066 2.138597 3.427038 3.867484 9 H 3.492382 2.136499 1.086274 2.180903 3.381222 10 H 3.998267 3.381206 2.180894 1.086278 2.136487 11 H 3.523629 3.867466 3.427032 2.138572 1.089061 12 H 2.192156 3.335523 3.811557 3.339554 2.154977 13 C 3.358004 3.879282 4.584137 4.584493 3.880149 14 C 3.266235 3.144773 3.139411 2.809893 2.474897 15 C 2.930699 2.473986 2.809505 3.139874 3.145703 16 H 4.433934 4.863974 5.537568 5.537952 4.864870 17 H 3.961846 3.734072 3.339454 2.634052 2.418982 18 H 3.351502 2.418687 2.634118 3.340218 3.735172 19 H 3.039133 3.948303 4.817290 4.817566 3.949003 20 O 3.503354 3.924140 4.216706 3.792843 2.979860 21 O 2.945088 2.978957 3.792481 4.217084 3.925005 22 H 1.113163 2.105574 3.051432 3.549758 3.278840 23 H 2.173751 3.279072 3.550080 3.051680 2.105621 6 7 8 9 10 6 C 0.000000 7 H 2.192160 0.000000 8 H 3.523633 2.454614 0.000000 9 H 3.998321 4.263596 2.510926 0.000000 10 H 3.492405 4.886597 4.291218 2.457519 0.000000 11 H 2.194858 4.178028 4.927668 4.291204 2.510886 12 H 1.108522 2.319518 4.177807 4.886438 4.263489 13 C 3.358382 2.711159 4.221968 5.419597 5.420112 14 C 2.930933 3.351001 3.801923 3.846628 3.389097 15 C 3.266654 2.846319 2.794399 3.388496 3.847216 16 H 4.434299 3.712779 5.094540 6.292798 6.293373 17 H 3.351222 4.247194 4.496784 3.930694 2.886962 18 H 3.962570 3.364930 2.438930 2.886670 3.931497 19 H 3.039474 2.259866 4.317308 5.756428 5.756824 20 O 2.945391 3.296133 4.562652 5.068984 4.467832 21 O 3.503768 2.334499 3.051730 4.467274 5.069488 22 H 2.173754 1.769132 2.579158 3.938099 4.589531 23 H 1.113157 2.893609 4.218158 4.589883 3.938359 11 12 13 14 15 11 H 0.000000 12 H 2.454633 0.000000 13 C 4.223323 2.711625 0.000000 14 C 2.795800 2.846324 2.287742 0.000000 15 C 3.803167 3.351317 2.287734 1.348866 0.000000 16 H 5.095991 3.713202 1.098157 2.967815 2.967791 17 H 2.439841 3.364406 3.254300 1.068912 2.247326 18 H 4.498060 4.247742 3.254257 2.247314 1.068918 19 H 4.318410 2.260441 1.096776 3.023282 3.023298 20 O 3.053251 2.334642 1.456260 1.405871 2.264054 21 O 4.563889 3.296627 1.456253 2.264082 1.405892 22 H 4.217967 2.893837 4.344899 4.364937 4.000439 23 H 2.579127 1.769146 4.345184 4.000814 4.365337 16 17 18 19 20 16 H 0.000000 17 H 3.833616 0.000000 18 H 3.833440 2.897151 0.000000 19 H 1.862694 3.953972 3.954063 0.000000 20 O 2.081035 2.067073 3.322236 2.083473 0.000000 21 O 2.081040 3.322292 2.067080 2.083467 2.334926 22 H 5.403386 5.001487 4.297555 3.853511 4.556908 23 H 5.403671 4.297532 5.002217 3.853697 3.935680 21 22 23 21 O 0.000000 22 H 3.935269 0.000000 23 H 4.557163 2.260720 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): 1.8425698 1.0523063 0.9865363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2174320736 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318287324466E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002387781 0.000145412 0.001109180 2 6 -0.014504953 0.003719973 0.008308764 3 6 -0.001021793 0.000702602 0.000191436 4 6 -0.001017661 -0.000703659 0.000187912 5 6 -0.014481018 -0.003712042 0.008286944 6 6 -0.002379266 -0.000144847 0.001100173 7 1 0.000060283 -0.000076825 -0.000944386 8 1 -0.001818003 0.000443939 0.001091102 9 1 0.000278792 -0.000108423 -0.000336598 10 1 0.000278631 0.000108116 -0.000336072 11 1 -0.001817075 -0.000443413 0.001089854 12 1 0.000060759 0.000078557 -0.000944181 13 6 0.002397833 -0.000003182 0.000995924 14 6 0.013351238 0.000424936 -0.010972748 15 6 0.013366166 -0.000419436 -0.010988512 16 1 0.000233777 -0.000000624 0.000169464 17 1 0.000352292 -0.000048347 -0.000123121 18 1 0.000351139 0.000048443 -0.000122180 19 1 0.000106794 0.000000339 0.000064362 20 8 0.003536356 0.000022732 0.000275316 21 8 0.003541236 -0.000031230 0.000261839 22 1 0.000756063 -0.000060200 0.000818801 23 1 0.000756190 0.000057180 0.000816726 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504953 RMS 0.004251530 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305507 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31888 # 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 -0.733861 0.770141 1.456067 2 6 0 -1.271093 1.401099 0.204558 3 6 0 -2.043391 0.729279 -0.672674 4 6 0 -2.044122 -0.727332 -0.673542 5 6 0 -1.272528 -1.401006 0.202878 6 6 0 -0.734485 -0.772118 1.455077 7 1 0 0.281621 1.157291 1.676003 8 1 0 -1.081539 2.469497 0.111826 9 1 0 -2.579550 1.229291 -1.474429 10 1 0 -2.580797 -1.225837 -1.475894 11 1 0 -1.084046 -2.469472 0.108804 12 1 0 0.280765 -1.160364 1.674185 13 6 0 2.360288 -0.000758 0.387769 14 6 0 0.750762 -0.673276 -1.092130 15 6 0 0.751121 0.674653 -1.091189 16 1 0 3.403384 -0.000746 0.044231 17 1 0 0.293090 -1.448104 -1.668553 18 1 0 0.294128 1.450510 -1.666773 19 1 0 2.209560 -0.001531 1.474068 20 8 0 1.693759 -1.167605 -0.173806 21 8 0 1.694286 1.167219 -0.172064 22 1 0 -1.376893 1.128663 2.290861 23 1 0 -1.377547 -1.131191 2.289604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501001 0.000000 3 C 2.499616 1.348081 0.000000 4 C 2.914523 2.428756 1.456612 0.000000 5 C 2.564083 2.802106 2.428773 1.348075 0.000000 6 C 1.542259 2.564102 2.914577 2.499635 1.500997 7 H 1.108810 2.153024 3.332441 3.805424 3.336219 8 H 2.194465 1.089038 2.137512 3.429736 3.876282 9 H 3.493594 2.135550 1.086411 2.180935 3.382326 10 H 3.998937 3.382313 2.180928 1.086414 2.135540 11 H 3.526023 3.876271 3.429732 2.137490 1.089034 12 H 2.191777 3.336039 3.805286 3.332332 2.152991 13 C 3.362930 3.896883 4.588015 4.588368 3.897721 14 C 3.283423 3.173693 3.154425 2.826572 2.510047 15 C 2.950052 2.509189 2.826205 3.154897 3.174606 16 H 4.438958 4.882787 5.542044 5.542422 4.883651 17 H 3.967176 3.751422 3.345432 2.640476 2.440416 18 H 3.357350 2.440131 2.640531 3.346180 3.752486 19 H 3.042947 3.961562 4.819769 4.820044 3.962245 20 O 3.507803 3.941033 4.220584 3.796752 2.999204 21 O 2.950318 2.998335 3.796397 4.220959 3.941871 22 H 1.113063 2.106674 3.063702 3.560562 3.281736 23 H 2.173517 3.281957 3.560869 3.063929 2.106716 6 7 8 9 10 6 C 0.000000 7 H 2.191780 0.000000 8 H 3.526023 2.454942 0.000000 9 H 3.998989 4.256372 2.509652 0.000000 10 H 3.493612 4.879262 4.292334 2.455129 0.000000 11 H 2.194460 4.180260 4.938971 4.292320 2.509614 12 H 1.108816 2.317656 4.180039 4.879100 4.256269 13 C 3.363296 2.705824 4.245524 5.420590 5.421106 14 C 2.950253 3.351661 3.831953 3.854464 3.398806 15 C 3.283846 2.847933 2.833258 3.398215 3.855067 16 H 4.439308 3.707983 5.120665 6.294031 6.294605 17 H 3.357072 4.239607 4.517405 3.931690 2.888901 18 H 3.967880 3.355635 2.468645 2.888591 3.932489 19 H 3.043282 2.258450 4.335091 5.757094 5.757493 20 O 2.950599 3.289540 4.583926 5.069309 4.468854 21 O 3.508211 2.326172 3.079240 4.468297 5.069815 22 H 2.173520 1.769049 2.575512 3.953975 4.602337 23 H 1.113057 2.892489 4.218446 4.602676 3.954206 11 12 13 14 15 11 H 0.000000 12 H 2.454972 0.000000 13 C 4.246859 2.706283 0.000000 14 C 2.834622 2.847920 2.287566 0.000000 15 C 3.833190 3.351987 2.287557 1.347930 0.000000 16 H 5.122090 3.708398 1.098211 2.963110 2.963080 17 H 2.469554 3.355122 3.255239 1.068683 2.247051 18 H 4.518662 4.240147 3.255202 2.247042 1.068688 19 H 4.336187 2.259024 1.096706 3.027327 3.027344 20 O 3.080735 2.326301 1.456420 1.406031 2.263641 21 O 4.585143 3.290034 1.456415 2.263666 1.406048 22 H 4.218259 2.892708 4.343255 4.383894 4.021546 23 H 2.575467 1.769064 4.343531 4.021879 4.384297 16 17 18 19 20 16 H 0.000000 17 H 3.834371 0.000000 18 H 3.834208 2.898615 0.000000 19 H 1.862700 3.954933 3.955020 0.000000 20 O 2.081326 2.067564 3.323017 2.083571 0.000000 21 O 2.081333 3.323062 2.067571 2.083564 2.334825 22 H 5.401292 5.010541 4.307988 3.848003 4.558106 23 H 5.401565 4.307954 5.011247 3.848190 3.937338 21 22 23 21 O 0.000000 22 H 3.936956 0.000000 23 H 4.558361 2.259854 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): 1.8355773 1.0458146 0.9816514 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7517620578 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345014685009E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002458414 0.000120220 0.001204443 2 6 -0.013316613 0.003065851 0.007606371 3 6 -0.001018508 0.000516657 0.000110852 4 6 -0.001014525 -0.000517607 0.000107329 5 6 -0.013296083 -0.003059336 0.007587831 6 6 -0.002450317 -0.000119617 0.001196097 7 1 0.000027417 -0.000080738 -0.000890664 8 1 -0.001788873 0.000391349 0.001067166 9 1 0.000213821 -0.000083325 -0.000270685 10 1 0.000213757 0.000083085 -0.000270371 11 1 -0.001787745 -0.000390776 0.001065909 12 1 0.000027944 0.000082456 -0.000890597 13 6 0.002336821 -0.000002829 0.000904432 14 6 0.012218164 0.000292398 -0.009858886 15 6 0.012229043 -0.000287407 -0.009870723 16 1 0.000234380 -0.000000628 0.000180408 17 1 0.000445418 -0.000030277 -0.000225802 18 1 0.000444442 0.000030391 -0.000224999 19 1 0.000086632 0.000000318 0.000055511 20 8 0.003613243 0.000106590 -0.000039101 21 8 0.003619165 -0.000113980 -0.000052311 22 1 0.000710290 -0.000034781 0.000754801 23 1 0.000710540 0.000031985 0.000752989 ------------------------------------------------------------------- Cartesian Forces: Max 0.013316613 RMS 0.003892689 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002253080 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57658 # 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 -0.736814 0.770239 1.457512 2 6 0 -1.286300 1.404398 0.213226 3 6 0 -2.044606 0.729815 -0.672589 4 6 0 -2.045332 -0.727869 -0.673461 5 6 0 -1.287713 -1.404298 0.211526 6 6 0 -0.737428 -0.772215 1.456512 7 1 0 0.282265 1.156278 1.663932 8 1 0 -1.106407 2.474966 0.126629 9 1 0 -2.576965 1.228305 -1.477982 10 1 0 -2.578213 -1.224853 -1.479444 11 1 0 -1.108898 -2.474934 0.123590 12 1 0 0.281416 -1.159327 1.662113 13 6 0 2.363032 -0.000761 0.388793 14 6 0 0.764678 -0.672916 -1.103249 15 6 0 0.765048 0.674298 -1.102321 16 1 0 3.406713 -0.000755 0.046861 17 1 0 0.299682 -1.448597 -1.672282 18 1 0 0.300707 1.451007 -1.670492 19 1 0 2.210628 -0.001527 1.474795 20 8 0 1.697026 -1.167492 -0.173967 21 8 0 1.697559 1.167101 -0.172237 22 1 0 -1.367564 1.128488 2.301548 23 1 0 -1.368214 -1.131054 2.300266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500780 0.000000 3 C 2.499857 1.347130 0.000000 4 C 2.915063 2.430824 1.457684 0.000000 5 C 2.566043 2.808696 2.430840 1.347125 0.000000 6 C 1.542455 2.566061 2.915113 2.499874 1.500777 7 H 1.109125 2.150932 3.324986 3.798832 3.336294 8 H 2.194070 1.089026 2.136474 3.432183 3.884426 9 H 3.494726 2.134715 1.086534 2.180941 3.383372 10 H 3.999606 3.383361 2.180935 1.086537 2.134706 11 H 3.528306 3.884421 3.432181 2.136454 1.089023 12 H 2.191319 3.336119 3.798693 3.324879 2.150902 13 C 3.368329 3.914450 4.592118 4.592466 3.915261 14 C 3.300708 3.202320 3.169417 2.843219 2.544771 15 C 2.969433 2.543961 2.842870 3.169895 3.203214 16 H 4.444455 4.901684 5.546912 5.547284 4.902518 17 H 3.974061 3.769623 3.352693 2.648808 2.463841 18 H 3.365160 2.463566 2.648853 3.353426 3.770653 19 H 3.046857 3.974505 4.822151 4.822425 3.975173 20 O 3.512848 3.957875 4.224715 3.801054 3.018832 21 O 2.956307 3.017997 3.800707 4.225088 3.958688 22 H 1.112918 2.108037 3.076169 3.571570 3.284748 23 H 2.173434 3.284960 3.571863 3.076378 2.108074 6 7 8 9 10 6 C 0.000000 7 H 2.191320 0.000000 8 H 3.528304 2.455738 0.000000 9 H 3.999655 4.248766 2.508283 0.000000 10 H 3.494740 4.871645 4.293524 2.453158 0.000000 11 H 2.194066 4.182546 4.949902 4.293511 2.508248 12 H 1.109131 2.315605 4.182326 4.871481 4.248665 13 C 3.368682 2.700797 4.270242 5.422086 5.422602 14 C 2.969607 3.352009 3.862995 3.862855 3.408970 15 C 3.301131 2.849129 2.873163 3.408386 3.863469 16 H 4.444792 3.703487 5.148186 6.296042 6.296615 17 H 3.364884 4.232729 4.539550 3.934292 2.893013 18 H 3.974745 3.347474 2.501621 2.892690 3.935086 19 H 3.047184 2.257182 4.353538 5.757815 5.758216 20 O 2.956565 3.283189 4.606203 5.070237 4.470484 21 O 3.513251 2.318337 3.108385 4.469930 5.070745 22 H 2.173437 1.768973 2.571280 3.969567 4.615169 23 H 1.112913 2.891520 4.218604 4.615497 3.969774 11 12 13 14 15 11 H 0.000000 12 H 2.455779 0.000000 13 C 4.271553 2.701248 0.000000 14 C 2.874489 2.849099 2.287513 0.000000 15 C 3.864220 3.352338 2.287505 1.347215 0.000000 16 H 5.149582 3.703891 1.098266 2.958869 2.958836 17 H 2.502523 3.346968 3.256021 1.068504 2.246799 18 H 4.540785 4.233257 3.255989 2.246794 1.068507 19 H 4.354625 2.257753 1.096644 3.031147 3.031166 20 O 3.109848 2.318450 1.456545 1.406216 2.263320 21 O 4.607400 3.283681 1.456540 2.263341 1.406231 22 H 4.218420 2.891731 4.341794 4.402744 4.042356 23 H 2.571222 1.768988 4.342059 4.042652 4.403146 16 17 18 19 20 16 H 0.000000 17 H 3.834755 0.000000 18 H 3.834604 2.899604 0.000000 19 H 1.862690 3.955986 3.956069 0.000000 20 O 2.081603 2.067979 3.323527 2.083670 0.000000 21 O 2.081610 3.323563 2.067986 2.083662 2.334594 22 H 5.399308 5.021195 4.320214 3.842384 4.559761 23 H 5.399568 4.320167 5.021877 3.842570 3.939398 21 22 23 21 O 0.000000 22 H 3.939046 0.000000 23 H 4.560016 2.259542 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): 1.8288164 1.0391579 0.9766814 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2801350486 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369569540298E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002488322 0.000095358 0.001258656 2 6 -0.012174199 0.002481409 0.006927292 3 6 -0.001006655 0.000381422 0.000055420 4 6 -0.001002861 -0.000382254 0.000051919 5 6 -0.012156650 -0.002476104 0.006911670 6 6 -0.002480717 -0.000094746 0.001251060 7 1 -0.000005858 -0.000080429 -0.000825191 8 1 -0.001722653 0.000332896 0.001023166 9 1 0.000161022 -0.000062423 -0.000216885 10 1 0.000161053 0.000062245 -0.000216747 11 1 -0.001721410 -0.000332331 0.001021952 12 1 -0.000005299 0.000082105 -0.000825258 13 6 0.002257532 -0.000002526 0.000808840 14 6 0.011117972 0.000202871 -0.008779015 15 6 0.011125613 -0.000198504 -0.008787537 16 1 0.000232585 -0.000000618 0.000189663 17 1 0.000501874 -0.000018469 -0.000291325 18 1 0.000501023 0.000018600 -0.000290615 19 1 0.000064537 0.000000298 0.000045989 20 8 0.003664708 0.000159570 -0.000333738 21 8 0.003671352 -0.000165818 -0.000346470 22 1 0.000652490 -0.000016157 0.000684354 23 1 0.000652863 0.000013606 0.000682801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012174199 RMS 0.003548638 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83429 # 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 -0.740066 0.770314 1.459140 2 6 0 -1.301479 1.407292 0.221848 3 6 0 -2.045925 0.730240 -0.672560 4 6 0 -2.046647 -0.728295 -0.673437 5 6 0 -1.302870 -1.407185 0.220130 6 6 0 -0.740671 -0.772290 1.458132 7 1 0 0.282489 1.155209 1.651797 8 1 0 -1.132356 2.480140 0.142019 9 1 0 -2.574859 1.227508 -1.481105 10 1 0 -2.576105 -1.224059 -1.482565 11 1 0 -1.134827 -2.480100 0.138961 12 1 0 0.281648 -1.158233 1.649975 13 6 0 2.365922 -0.000764 0.389789 14 6 0 0.778494 -0.672638 -1.114046 15 6 0 0.778873 0.674025 -1.113126 16 1 0 3.410316 -0.000765 0.049868 17 1 0 0.307578 -1.448919 -1.677097 18 1 0 0.308590 1.451331 -1.675297 19 1 0 2.211449 -0.001522 1.475444 20 8 0 1.700642 -1.167331 -0.174419 21 8 0 1.701181 1.166934 -0.172701 22 1 0 -1.358322 1.128539 2.312150 23 1 0 -1.358964 -1.131142 2.310845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500605 0.000000 3 C 2.500205 1.346316 0.000000 4 C 2.915625 2.432600 1.458535 0.000000 5 C 2.567761 2.814477 2.432614 1.346312 0.000000 6 C 1.542604 2.567777 2.915670 2.500218 1.500603 7 H 1.109450 2.148779 3.317341 3.791988 3.336000 8 H 2.193674 1.089027 2.135486 3.434378 3.891847 9 H 3.495788 2.133980 1.086642 2.180941 3.384341 10 H 4.000274 3.384332 2.180936 1.086645 2.133971 11 H 3.530425 3.891845 3.434378 2.135469 1.089024 12 H 2.190802 3.335829 3.791847 3.317235 2.148752 13 C 3.374202 3.932004 4.596450 4.596793 3.932790 14 C 3.318045 3.230636 3.184387 2.859835 2.579081 15 C 2.988813 2.578313 2.859500 3.184868 3.231510 16 H 4.450425 4.920692 5.552193 5.552559 4.921497 17 H 3.982278 3.788535 3.361072 2.658760 2.488926 18 H 3.374635 2.488658 2.658796 3.361790 3.789532 19 H 3.050809 3.987094 4.824379 4.824652 3.987749 20 O 3.518528 3.974725 4.229148 3.805778 3.038797 21 O 2.963090 3.037994 3.805440 4.229520 3.975516 22 H 1.112740 2.109572 3.088679 3.582646 3.287784 23 H 2.173470 3.287987 3.582927 3.088872 2.109606 6 7 8 9 10 6 C 0.000000 7 H 2.190802 0.000000 8 H 3.530421 2.456961 0.000000 9 H 4.000319 4.240842 2.506878 0.000000 10 H 3.495799 4.863816 4.294739 2.451568 0.000000 11 H 2.193670 4.184846 4.960242 4.294726 2.506845 12 H 1.109456 2.313443 4.184627 4.863647 4.240743 13 C 3.374541 2.696226 4.295838 5.424040 5.424554 14 C 2.988961 3.352153 3.894747 3.871726 3.419534 15 C 3.318464 2.850041 2.913801 3.418957 3.872348 16 H 4.450747 3.699426 5.176799 6.298798 6.299368 17 H 3.374361 4.226541 4.562904 3.938288 2.898971 18 H 3.982940 3.340348 2.537205 2.898635 3.939076 19 H 3.051130 2.256106 4.372379 5.758510 5.758914 20 O 2.963324 3.277257 4.629261 5.071745 4.472699 21 O 3.518927 2.311194 3.138868 4.472148 5.072255 22 H 2.173474 1.768909 2.566584 3.984789 4.627913 23 H 1.112736 2.890695 4.218592 4.628231 3.984975 11 12 13 14 15 11 H 0.000000 12 H 2.457010 0.000000 13 C 4.297123 2.696665 0.000000 14 C 2.915090 2.849995 2.287544 0.000000 15 C 3.895956 3.352481 2.287536 1.346663 0.000000 16 H 5.178163 3.699816 1.098319 2.955097 2.955062 17 H 2.538097 3.339848 3.256678 1.068364 2.246569 18 H 4.564114 4.227054 3.256651 2.246565 1.068366 19 H 4.373454 2.256673 1.096590 3.034668 3.034688 20 O 3.140296 2.311286 1.456642 1.406406 2.263056 21 O 4.630436 3.277747 1.456637 2.263074 1.406418 22 H 4.218409 2.890900 4.340598 4.421429 4.062844 23 H 2.566516 1.768924 4.340851 4.063106 4.421827 16 17 18 19 20 16 H 0.000000 17 H 3.834911 0.000000 18 H 3.834773 2.900250 0.000000 19 H 1.862673 3.957044 3.957123 0.000000 20 O 2.081866 2.068324 3.323828 2.083766 0.000000 21 O 2.081874 3.323857 2.068330 2.083757 2.334265 22 H 5.397514 5.033151 4.333881 3.836715 4.561941 23 H 5.397759 4.333824 5.033809 3.836898 3.941959 21 22 23 21 O 0.000000 22 H 3.941639 0.000000 23 H 4.562197 2.259682 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): 1.8223121 1.0323452 0.9716193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8038016831 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392014788709E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002489503 0.000073404 0.001280243 2 6 -0.011089524 0.001974464 0.006279919 3 6 -0.000993090 0.000283451 0.000023893 4 6 -0.000989494 -0.000284158 0.000020468 5 6 -0.011074534 -0.001970171 0.006266842 6 6 -0.002482424 -0.000072810 0.001273417 7 1 -0.000037774 -0.000077056 -0.000752759 8 1 -0.001629569 0.000273321 0.000964240 9 1 0.000119444 -0.000045670 -0.000173863 10 1 0.000119560 0.000045545 -0.000173864 11 1 -0.001628282 -0.000272797 0.000963109 12 1 -0.000037203 0.000078668 -0.000752943 13 6 0.002166327 -0.000002260 0.000713648 14 6 0.010067401 0.000141810 -0.007758624 15 6 0.010072530 -0.000138109 -0.007764486 16 1 0.000228857 -0.000000601 0.000197208 17 1 0.000529618 -0.000010949 -0.000327644 18 1 0.000528856 0.000011085 -0.000326994 19 1 0.000042051 0.000000279 0.000036262 20 8 0.003697369 0.000184881 -0.000599710 21 8 0.003704448 -0.000190029 -0.000611758 22 1 0.000587226 -0.000003674 0.000612354 23 1 0.000587710 0.000001375 0.000611041 ------------------------------------------------------------------- Cartesian Forces: Max 0.011089524 RMS 0.003224602 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551012 at pt 72 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09201 # 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 -0.743629 0.770366 1.460942 2 6 0 -1.316641 1.409798 0.230424 3 6 0 -2.047362 0.730578 -0.672565 4 6 0 -2.048078 -0.728634 -0.673446 5 6 0 -1.318012 -1.409686 0.228688 6 6 0 -0.744224 -0.772341 1.459924 7 1 0 0.282230 1.154117 1.639724 8 1 0 -1.159107 2.484934 0.157833 9 1 0 -2.573163 1.226879 -1.483868 10 1 0 -2.574406 -1.223431 -1.485329 11 1 0 -1.161557 -2.484886 0.154755 12 1 0 0.281398 -1.157115 1.637898 13 6 0 2.368962 -0.000767 0.390749 14 6 0 0.792208 -0.672419 -1.124499 15 6 0 0.792593 0.673811 -1.123587 16 1 0 3.414204 -0.000775 0.053285 17 1 0 0.316564 -1.449116 -1.682780 18 1 0 0.317563 1.451531 -1.680969 19 1 0 2.211972 -0.001518 1.475998 20 8 0 1.704642 -1.167138 -0.175184 21 8 0 1.705188 1.166736 -0.173479 22 1 0 -1.349313 1.128764 2.322595 23 1 0 -1.349946 -1.131405 2.321269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500463 0.000000 3 C 2.500631 1.345616 0.000000 4 C 2.916197 2.434106 1.459212 0.000000 5 C 2.569240 2.819484 2.434119 1.345613 0.000000 6 C 1.542708 2.569253 2.916238 2.500643 1.500461 7 H 1.109781 2.146599 3.309542 3.784950 3.335399 8 H 2.193276 1.089038 2.134555 3.436323 3.898504 9 H 3.496785 2.133332 1.086736 2.180947 3.385222 10 H 4.000936 3.385215 2.180943 1.086738 2.133324 11 H 3.532344 3.898504 3.436323 2.134539 1.089036 12 H 2.190246 3.335229 3.784805 3.309436 2.146574 13 C 3.380560 3.949566 4.601024 4.601364 3.950329 14 C 3.335406 3.258633 3.199345 2.876428 2.612989 15 C 3.008171 2.612257 2.876106 3.199827 3.259488 16 H 4.456875 4.939837 5.557917 5.558277 4.940614 17 H 3.991629 3.808031 3.370423 2.670091 2.515374 18 H 3.385516 2.515112 2.670117 3.371125 3.808997 19 H 3.054768 3.999297 4.826408 4.826679 3.999938 20 O 3.524892 3.991650 4.233940 3.810965 3.059147 21 O 2.970715 3.058377 3.810637 4.234313 3.992421 22 H 1.112541 2.111214 3.101098 3.593670 3.290768 23 H 2.173595 3.290965 3.593940 3.101279 2.111244 6 7 8 9 10 6 C 0.000000 7 H 2.190246 0.000000 8 H 3.532338 2.458562 0.000000 9 H 4.000977 4.232658 2.505482 0.000000 10 H 3.496794 4.855828 4.295931 2.450311 0.000000 11 H 2.193272 4.187123 4.969821 4.295919 2.505451 12 H 1.109787 2.311233 4.186904 4.855654 4.232560 13 C 3.380886 2.692239 4.322063 5.426408 5.426920 14 C 3.008298 3.352200 3.926943 3.881005 3.430438 15 C 3.335820 2.850798 2.954883 3.429868 3.881632 16 H 4.457183 3.695921 5.206232 6.302265 6.302831 17 H 3.385246 4.221024 4.587179 3.943481 2.906481 18 H 3.992269 3.334173 2.574814 2.906134 3.944260 19 H 3.055081 2.255261 4.391375 5.759104 5.759509 20 O 2.970924 3.271907 4.652911 5.073814 4.475477 21 O 3.525287 2.304924 3.170426 4.474933 5.074326 22 H 2.173600 1.768866 2.561556 3.999575 4.640470 23 H 1.112537 2.890002 4.218386 4.640779 3.999745 11 12 13 14 15 11 H 0.000000 12 H 2.458619 0.000000 13 C 4.323321 2.692665 0.000000 14 C 2.956134 2.850736 2.287629 0.000000 15 C 3.928133 3.352523 2.287621 1.346231 0.000000 16 H 5.207561 3.696295 1.098368 2.951804 2.951769 17 H 2.575694 3.333678 3.257234 1.068257 2.246357 18 H 4.588361 4.221519 3.257211 2.246355 1.068258 19 H 4.392436 2.255821 1.096545 3.037832 3.037852 20 O 3.171816 2.304992 1.456717 1.406585 2.262829 21 O 4.654064 3.272392 1.456713 2.262844 1.406596 22 H 4.218204 2.890203 4.339751 4.439914 4.083003 23 H 2.561480 1.768881 4.339991 4.083235 4.440305 16 17 18 19 20 16 H 0.000000 17 H 3.834969 0.000000 18 H 3.834842 2.900648 0.000000 19 H 1.862653 3.958029 3.958102 0.000000 20 O 2.082116 2.068603 3.323974 2.083856 0.000000 21 O 2.082124 3.323996 2.068608 2.083847 2.333875 22 H 5.395992 5.046152 4.348699 3.831059 4.564724 23 H 5.396221 4.348632 5.046786 3.831238 3.945131 21 22 23 21 O 0.000000 22 H 3.944846 0.000000 23 H 4.564982 2.260169 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): 1.8160783 1.0253807 0.9664540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3233346512 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412442811458E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002471195 0.000055576 0.001276567 2 6 -0.010066776 0.001545208 0.005667170 3 6 -0.000981754 0.000212700 0.000014382 4 6 -0.000978352 -0.000213277 0.000011092 5 6 -0.010053960 -0.001541744 0.005656277 6 6 -0.002464651 -0.000055017 0.001270491 7 1 -0.000067048 -0.000071807 -0.000677187 8 1 -0.001518444 0.000216214 0.000894985 9 1 0.000087270 -0.000032699 -0.000139690 10 1 0.000087458 0.000032615 -0.000139794 11 1 -0.001517167 -0.000215752 0.000893959 12 1 -0.000066484 0.000073337 -0.000677465 13 6 0.002068291 -0.000002027 0.000622210 14 6 0.009076284 0.000099742 -0.006811787 15 6 0.009079544 -0.000096689 -0.006815612 16 1 0.000223563 -0.000000578 0.000203010 17 1 0.000535733 -0.000006205 -0.000342070 18 1 0.000535035 0.000006339 -0.000341464 19 1 0.000020405 0.000000259 0.000026682 20 8 0.003714015 0.000188080 -0.000831797 21 8 0.003721255 -0.000192224 -0.000842994 22 1 0.000518203 0.000003962 0.000542068 23 1 0.000518776 -0.000006013 0.000540965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010066776 RMS 0.002922995 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804887 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34972 # 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 -0.747521 0.770399 1.462909 2 6 0 -1.331792 1.411940 0.238946 3 6 0 -2.048937 0.730847 -0.672576 4 6 0 -2.049648 -0.728904 -0.673462 5 6 0 -1.333145 -1.411822 0.237195 6 6 0 -0.748106 -0.772373 1.461882 7 1 0 0.281434 1.153025 1.627828 8 1 0 -1.186406 2.489288 0.173910 9 1 0 -2.571820 1.226393 -1.486331 10 1 0 -2.573059 -1.222946 -1.487794 11 1 0 -1.188834 -2.489232 0.170814 12 1 0 0.280612 -1.155995 1.625996 13 6 0 2.372157 -0.000770 0.391669 14 6 0 0.805816 -0.672246 -1.134596 15 6 0 0.806205 0.673642 -1.133688 16 1 0 3.418390 -0.000786 0.057144 17 1 0 0.326457 -1.449224 -1.689142 18 1 0 0.327443 1.451642 -1.687320 19 1 0 2.212155 -0.001513 1.476442 20 8 0 1.709063 -1.166931 -0.176283 21 8 0 1.709618 1.166525 -0.174590 22 1 0 -1.340676 1.129117 2.332829 23 1 0 -1.341297 -1.131795 2.331483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500344 0.000000 3 C 2.501108 1.345012 0.000000 4 C 2.916766 2.435368 1.459752 0.000000 5 C 2.570490 2.823763 2.435379 1.345009 0.000000 6 C 1.542772 2.570502 2.916803 2.501119 1.500342 7 H 1.110112 2.144418 3.301624 3.777768 3.334541 8 H 2.192879 1.089058 2.133685 3.438021 3.904382 9 H 3.497715 2.132763 1.086816 2.180964 3.386006 10 H 4.001582 3.386000 2.180961 1.086818 2.132756 11 H 3.534043 3.904384 3.438021 2.133672 1.089056 12 H 2.189669 3.334373 3.777619 3.301519 2.144395 13 C 3.387426 3.967154 4.605861 4.606196 3.967895 14 C 3.352777 3.286307 3.214304 2.893014 2.646495 15 C 3.027498 2.645796 2.892703 3.214784 3.287141 16 H 4.463823 4.959140 5.564121 5.564475 4.959891 17 H 4.001947 3.827999 3.380624 2.682600 2.542921 18 H 3.397585 2.542664 2.682617 3.381309 3.828934 19 H 3.058712 4.011085 4.828202 4.828473 4.011715 20 O 3.531997 4.008714 4.239155 3.816669 3.079929 21 O 2.979237 3.079191 3.816352 4.239529 4.009469 22 H 1.112327 2.112916 3.113312 3.604534 3.293648 23 H 2.173782 3.293840 3.604796 3.113483 2.112942 6 7 8 9 10 6 C 0.000000 7 H 2.189668 0.000000 8 H 3.534036 2.460494 0.000000 9 H 4.001619 4.224266 2.504132 0.000000 10 H 3.497722 4.847728 4.297062 2.449339 0.000000 11 H 2.192876 4.189345 4.978521 4.297050 2.504104 12 H 1.110118 2.309021 4.189127 4.847547 4.224170 13 C 3.387739 2.688951 4.348699 5.429155 5.429665 14 C 3.027606 3.352250 3.959347 3.890626 3.441630 15 C 3.353182 2.851520 2.996144 3.441066 3.891254 16 H 4.464115 3.693077 5.236243 6.306417 6.306978 17 H 3.397318 4.216162 4.612114 3.949692 2.915293 18 H 4.002564 3.328888 2.613929 2.914937 3.950461 19 H 3.059017 2.254675 4.410317 5.759530 5.759936 20 O 2.979420 3.267283 4.676998 5.076434 4.478813 21 O 3.532389 2.299697 3.202828 4.478276 5.076947 22 H 2.173787 1.768852 2.556325 4.013871 4.652755 23 H 1.112324 2.889426 4.217980 4.653056 4.014028 11 12 13 14 15 11 H 0.000000 12 H 2.460558 0.000000 13 C 4.349928 2.689362 0.000000 14 C 2.997359 2.851442 2.287747 0.000000 15 C 3.960515 3.352563 2.287740 1.345888 0.000000 16 H 5.237537 3.693434 1.098412 2.949007 2.948974 17 H 2.614796 3.328397 3.257711 1.068177 2.246163 18 H 4.613268 4.216637 3.257691 2.246162 1.068178 19 H 4.411364 2.255228 1.096510 3.040590 3.040610 20 O 3.204178 2.299739 1.456776 1.406745 2.262629 21 O 4.678128 3.267761 1.456772 2.262641 1.406755 22 H 4.217797 2.889624 4.339341 4.458181 4.102840 23 H 2.556242 1.768866 4.339567 4.103046 4.458562 16 17 18 19 20 16 H 0.000000 17 H 3.835041 0.000000 18 H 3.834925 2.900867 0.000000 19 H 1.862634 3.958869 3.958937 0.000000 20 O 2.082350 2.068824 3.324008 2.083938 0.000000 21 O 2.082358 3.324025 2.068828 2.083929 2.333456 22 H 5.394824 5.059983 4.364429 3.825485 4.568193 23 H 5.395036 4.364355 5.060594 3.825658 3.949027 21 22 23 21 O 0.000000 22 H 3.948777 0.000000 23 H 4.568452 2.260912 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): 1.8101225 1.0182660 0.9611721 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8388284758 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430964304606E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002439672 0.000042069 0.001253688 2 6 -0.009106214 0.001189342 0.005089534 3 6 -0.000974790 0.000161681 0.000024106 4 6 -0.000971580 -0.000162133 0.000020999 5 6 -0.009095230 -0.001186551 0.005080497 6 6 -0.002433659 -0.000041552 0.001248317 7 1 -0.000092814 -0.000065686 -0.000601353 8 1 -0.001396503 0.000164064 0.000819342 9 1 0.000062352 -0.000022975 -0.000112366 10 1 0.000062594 0.000022922 -0.000112538 11 1 -0.001395273 -0.000163673 0.000818432 12 1 -0.000092270 0.000067120 -0.000601697 13 6 0.001967361 -0.000001823 0.000536788 14 6 0.008150267 0.000070465 -0.005945202 15 6 0.008152191 -0.000068006 -0.005947546 16 1 0.000216972 -0.000000549 0.000207029 17 1 0.000526075 -0.000003208 -0.000340690 18 1 0.000525428 0.000003332 -0.000340122 19 1 0.000000536 0.000000239 0.000017487 20 8 0.003714904 0.000175515 -0.001027240 21 8 0.003722066 -0.000178780 -0.001037469 22 1 0.000448312 0.000008136 0.000475464 23 1 0.000448948 -0.000009949 0.000474540 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106214 RMS 0.002644558 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085689 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60743 # 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 -0.751766 0.770414 1.465034 2 6 0 -1.346927 1.413745 0.247401 3 6 0 -2.050677 0.731061 -0.672562 4 6 0 -2.051382 -0.729119 -0.673453 5 6 0 -1.348262 -1.413623 0.245635 6 6 0 -0.752342 -0.772388 1.463999 7 1 0 0.280054 1.151945 1.616215 8 1 0 -1.214017 2.493166 0.190097 9 1 0 -2.570791 1.226023 -1.488534 10 1 0 -2.572024 -1.222577 -1.490002 11 1 0 -1.216422 -2.493102 0.186982 12 1 0 0.279244 -1.154888 1.614375 13 6 0 2.375517 -0.000773 0.392543 14 6 0 0.819314 -0.672107 -1.144325 15 6 0 0.819705 0.673508 -1.143421 16 1 0 3.422887 -0.000797 0.061476 17 1 0 0.337098 -1.449268 -1.696020 18 1 0 0.338071 1.451688 -1.694186 19 1 0 2.211968 -0.001508 1.476761 20 8 0 1.713945 -1.166725 -0.177731 21 8 0 1.714510 1.166315 -0.176051 22 1 0 -1.332543 1.129562 2.342809 23 1 0 -1.333150 -1.132275 2.341445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500240 0.000000 3 C 2.501607 1.344491 0.000000 4 C 2.917316 2.436411 1.460181 0.000000 5 C 2.571529 2.827369 2.436421 1.344488 0.000000 6 C 1.542802 2.571540 2.917349 2.501616 1.500238 7 H 1.110439 2.142255 3.293623 3.770488 3.333473 8 H 2.192490 1.089082 2.132884 3.439480 3.909490 9 H 3.498570 2.132265 1.086884 2.180991 3.386688 10 H 4.002198 3.386684 2.180989 1.086885 2.132259 11 H 3.535514 3.909493 3.439481 2.132872 1.089080 12 H 2.189080 3.333305 3.770334 3.293517 2.142234 13 C 3.394829 3.984785 4.610989 4.611320 3.985505 14 C 3.370151 3.313651 3.229286 2.909616 2.679593 15 C 3.046793 2.678923 2.909315 3.229763 3.314464 16 H 4.471294 4.978617 5.570847 5.571194 4.979343 17 H 4.013088 3.848333 3.391574 2.696126 2.571329 18 H 3.410653 2.571074 2.696134 3.392242 3.849238 19 H 3.062633 4.022437 4.829740 4.830009 4.023055 20 O 3.539904 4.025978 4.244859 3.822948 3.101178 21 O 2.988715 3.100472 3.822643 4.245235 4.026719 22 H 1.112105 2.114640 3.125217 3.615144 3.296389 23 H 2.174013 3.296578 3.615399 3.125381 2.114664 6 7 8 9 10 6 C 0.000000 7 H 2.189079 0.000000 8 H 3.535507 2.462709 0.000000 9 H 4.002231 4.215718 2.502856 0.000000 10 H 3.498576 4.839555 4.298100 2.448601 0.000000 11 H 2.192487 4.191482 4.986270 4.298088 2.502832 12 H 1.110445 2.306834 4.191264 4.839368 4.215622 13 C 3.395129 2.686465 4.375554 5.432259 5.432766 14 C 3.046885 3.352395 3.991751 3.900537 3.453069 15 C 3.370545 2.852318 3.037343 3.452511 3.901164 16 H 4.471572 3.690993 5.266619 6.311244 6.311798 17 H 3.410390 4.211943 4.637476 3.956773 2.925206 18 H 4.013682 3.324450 2.654087 2.924841 3.957530 19 H 3.062931 2.254372 4.429027 5.759739 5.760145 20 O 2.988871 3.263513 4.701390 5.079607 4.482712 21 O 3.540294 2.295667 3.235872 4.482184 5.080122 22 H 2.174018 1.768873 2.551007 4.027624 4.664688 23 H 1.112102 2.888953 4.217383 4.664983 4.027772 11 12 13 14 15 11 H 0.000000 12 H 2.462780 0.000000 13 C 4.376755 2.686859 0.000000 14 C 3.038523 2.852223 2.287886 0.000000 15 C 3.992894 3.352695 2.287879 1.345615 0.000000 16 H 5.267877 3.691329 1.098449 2.946729 2.946697 17 H 2.654941 3.323961 3.258126 1.068118 2.245985 18 H 4.638600 4.212395 3.258108 2.245985 1.068119 19 H 4.430059 2.254915 1.096484 3.042907 3.042925 20 O 3.237181 2.295681 1.456823 1.406881 2.262450 21 O 4.702497 3.263984 1.456820 2.262460 1.406889 22 H 4.217199 2.889149 4.339459 4.476227 4.122372 23 H 2.550919 1.768886 4.339669 4.122554 4.476597 16 17 18 19 20 16 H 0.000000 17 H 3.835225 0.000000 18 H 3.835121 2.900956 0.000000 19 H 1.862621 3.959505 3.959567 0.000000 20 O 2.082569 2.068994 3.323966 2.084011 0.000000 21 O 2.082576 3.323979 2.068998 2.084002 2.333040 22 H 5.394099 5.074466 4.380873 3.820067 4.572433 23 H 5.394293 4.380792 5.075053 3.820232 3.953761 21 22 23 21 O 0.000000 22 H 3.953548 0.000000 23 H 4.572694 2.261838 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): 1.8044483 1.0110009 0.9557585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3500680571 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447700668067E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002398442 0.000032443 0.001216328 2 6 -0.008206404 0.000900109 0.004546599 3 6 -0.000973282 0.000124891 0.000049456 4 6 -0.000970267 -0.000125228 0.000046582 5 6 -0.008196964 -0.000897858 0.004539119 6 6 -0.002392946 -0.000031970 0.001211604 7 1 -0.000114543 -0.000059414 -0.000527287 8 1 -0.001269435 0.000118381 0.000740567 9 1 0.000042615 -0.000015905 -0.000090094 10 1 0.000042895 0.000015873 -0.000090307 11 1 -0.001268279 -0.000118061 0.000739774 12 1 -0.000114032 0.000060743 -0.000527673 13 6 0.001866446 -0.000001636 0.000458698 14 6 0.007292216 0.000049941 -0.005160865 15 6 0.007293224 -0.000048007 -0.005162190 16 1 0.000209278 -0.000000518 0.000209191 17 1 0.000505289 -0.000001307 -0.000328269 18 1 0.000504692 0.000001417 -0.000327746 19 1 -0.000016882 0.000000220 0.000008823 20 8 0.003698934 0.000153207 -0.001184887 21 8 0.003705816 -0.000155731 -0.001194064 22 1 0.000379700 0.000010046 0.000413709 23 1 0.000380370 -0.000011635 0.000412933 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206404 RMS 0.002389043 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= -0.0000018222 Current lowest Hessian eigenvalue = 0.0000034005 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003371005 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86514 # 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 -0.756392 0.770417 1.467312 2 6 0 -1.362031 1.415245 0.255769 3 6 0 -2.052614 0.731232 -0.672491 4 6 0 -2.053314 -0.729290 -0.673388 5 6 0 -1.363349 -1.415120 0.253990 6 6 0 -0.756957 -0.772389 1.466268 7 1 0 0.278053 1.150884 1.604988 8 1 0 -1.241720 2.496554 0.206244 9 1 0 -2.570060 1.225748 -1.490503 10 1 0 -2.571287 -1.222302 -1.491976 11 1 0 -1.244100 -2.496482 0.203111 12 1 0 0.277254 -1.153798 1.603138 13 6 0 2.379051 -0.000776 0.393370 14 6 0 0.832696 -0.671996 -1.153679 15 6 0 0.833088 0.673400 -1.152777 16 1 0 3.427710 -0.000808 0.066308 17 1 0 0.348349 -1.449263 -1.703271 18 1 0 0.349309 1.451686 -1.701425 19 1 0 2.211387 -0.001504 1.476943 20 8 0 1.719326 -1.166532 -0.179543 21 8 0 1.719901 1.166118 -0.177876 22 1 0 -1.325042 1.130070 2.352501 23 1 0 -1.325633 -1.132818 2.351120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500146 0.000000 3 C 2.502096 1.344041 0.000000 4 C 2.917829 2.437260 1.460523 0.000000 5 C 2.572376 2.830366 2.437269 1.344039 0.000000 6 C 1.542807 2.572385 2.917858 2.502104 1.500144 7 H 1.110760 2.140130 3.285579 3.763154 3.332233 8 H 2.192118 1.089108 2.132156 3.440713 3.913855 9 H 3.499341 2.131833 1.086941 2.181027 3.387268 10 H 4.002769 3.387265 2.181025 1.086942 2.131827 11 H 3.536763 3.913859 3.440714 2.132145 1.089107 12 H 2.188488 3.332063 3.762993 3.285472 2.140110 13 C 3.402806 4.002468 4.616444 4.616770 4.003168 14 C 3.387528 3.340651 3.244319 2.926263 2.712264 15 C 3.066060 2.711620 2.925969 3.244791 3.341443 16 H 4.479320 4.998272 5.578142 5.578482 4.998975 17 H 4.024926 3.868934 3.403188 2.710536 2.600374 18 H 3.424558 2.600120 2.710534 3.403838 3.869808 19 H 3.066540 4.033331 4.831012 4.831280 4.033939 20 O 3.548673 4.043493 4.251122 3.829866 3.122921 21 O 2.999208 3.122245 3.829574 4.251500 4.044221 22 H 1.111878 2.116360 3.136720 3.625411 3.298971 23 H 2.174272 3.299159 3.625660 3.136878 2.116382 6 7 8 9 10 6 C 0.000000 7 H 2.188486 0.000000 8 H 3.536756 2.465161 0.000000 9 H 4.002798 4.207068 2.501677 0.000000 10 H 3.499346 4.831350 4.299021 2.448050 0.000000 11 H 2.192115 4.193506 4.993037 4.299011 2.501655 12 H 1.110765 2.304684 4.193288 4.831155 4.206972 13 C 3.403093 2.684871 4.402460 5.435719 5.436221 14 C 3.066137 3.352725 4.023965 3.910707 3.464734 15 C 3.387911 2.853300 3.078255 3.464183 3.911331 16 H 4.479583 3.689752 5.297167 6.316751 6.317298 17 H 3.424301 4.208359 4.663050 3.964601 2.936057 18 H 4.025495 3.320833 2.694870 2.935686 3.965344 19 H 3.066830 2.254368 4.447349 5.759698 5.760104 20 O 2.999337 3.260711 4.725973 5.083351 4.487199 21 O 3.549062 2.292980 3.269373 4.486681 5.083867 22 H 2.174277 1.768933 2.545710 4.040780 4.676193 23 H 1.111875 2.888568 4.216619 4.676484 4.040922 11 12 13 14 15 11 H 0.000000 12 H 2.465237 0.000000 13 C 4.403631 2.685246 0.000000 14 C 3.079401 2.853189 2.288036 0.000000 15 C 4.025083 3.353009 2.288031 1.345396 0.000000 16 H 5.298388 3.690068 1.098479 2.944989 2.944959 17 H 2.695710 3.320345 3.258492 1.068077 2.245821 18 H 4.664144 4.208786 3.258476 2.245821 1.068076 19 H 4.448365 2.254901 1.096468 3.044753 3.044771 20 O 3.270640 2.292964 1.456864 1.406990 2.262289 21 O 4.727059 3.261173 1.456861 2.262297 1.406997 22 H 4.216433 2.888763 4.340197 4.494060 4.141623 23 H 2.545617 1.768945 4.340391 4.141783 4.494418 16 17 18 19 20 16 H 0.000000 17 H 3.835609 0.000000 18 H 3.835515 2.900949 0.000000 19 H 1.862615 3.959884 3.959940 0.000000 20 O 2.082769 2.069121 3.323874 2.084073 0.000000 21 O 2.082776 3.323884 2.069124 2.084065 2.332651 22 H 5.393906 5.089448 4.397864 3.814891 4.577533 23 H 5.394079 4.397777 5.090012 3.815046 3.959441 21 22 23 21 O 0.000000 22 H 3.959265 0.000000 23 H 4.577795 2.262889 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): 1.7990576 1.0035848 0.9501983 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8566539253 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462778547869E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002348860 0.000025946 0.001168102 2 6 -0.007365428 0.000669503 0.004037876 3 6 -0.000977646 0.000098290 0.000086306 4 6 -0.000974831 -0.000098526 0.000083693 5 6 -0.007357291 -0.000667689 0.004031692 6 6 -0.002343863 -0.000025512 0.001163966 7 1 -0.000131979 -0.000053416 -0.000456383 8 1 -0.001141575 0.000079891 0.000661263 9 1 0.000026296 -0.000010919 -0.000071454 10 1 0.000026595 0.000010902 -0.000071686 11 1 -0.001140508 -0.000079635 0.000660582 12 1 -0.000131505 0.000054635 -0.000456787 13 6 0.001767572 -0.000001466 0.000388446 14 6 0.006503040 0.000035471 -0.004457643 15 6 0.006503455 -0.000033985 -0.004458305 16 1 0.000200618 -0.000000484 0.000209406 17 1 0.000476967 -0.000000112 -0.000308436 18 1 0.000476427 0.000000205 -0.000307966 19 1 -0.000031381 0.000000201 0.000000770 20 8 0.003664448 0.000126245 -0.001304704 21 8 0.003670888 -0.000128166 -0.001312797 22 1 0.000313941 0.000010576 0.000357357 23 1 0.000314619 -0.000011955 0.000356703 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365428 RMS 0.002155601 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643276 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12285 # 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 -0.761425 0.770410 1.469737 2 6 0 -1.377082 1.416473 0.264023 3 6 0 -2.054788 0.731368 -0.672328 4 6 0 -2.055482 -0.729426 -0.673230 5 6 0 -1.378383 -1.416344 0.262231 6 6 0 -0.761980 -0.772382 1.468685 7 1 0 0.275400 1.149843 1.594248 8 1 0 -1.269301 2.499452 0.222206 9 1 0 -2.569636 1.225545 -1.492245 10 1 0 -2.570855 -1.222099 -1.493723 11 1 0 -1.271657 -2.499374 0.219055 12 1 0 0.274613 -1.152728 1.592387 13 6 0 2.382773 -0.000779 0.394146 14 6 0 0.845958 -0.671905 -1.162653 15 6 0 0.846351 0.673312 -1.161751 16 1 0 3.432871 -0.000821 0.071657 17 1 0 0.360085 -1.449224 -1.710768 18 1 0 0.361031 1.451648 -1.708910 19 1 0 2.210406 -0.001499 1.476976 20 8 0 1.725242 -1.166361 -0.181725 21 8 0 1.725826 1.165944 -0.180070 22 1 0 -1.318298 1.130621 2.361874 23 1 0 -1.318872 -1.133403 2.360478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500059 0.000000 3 C 2.502550 1.343655 0.000000 4 C 2.918287 2.437940 1.460794 0.000000 5 C 2.573053 2.832817 2.437947 1.343653 0.000000 6 C 1.542793 2.573061 2.918313 2.502557 1.500057 7 H 1.111071 2.138057 3.277540 3.755811 3.330853 8 H 2.191771 1.089133 2.131503 3.441735 3.917520 9 H 3.500016 2.131458 1.086988 2.181068 3.387749 10 H 4.003278 3.387747 2.181066 1.086990 2.131454 11 H 3.537800 3.917523 3.441736 2.131494 1.089132 12 H 2.187894 3.330682 3.755644 3.277430 2.138038 13 C 3.411394 4.020205 4.622268 4.622589 4.020886 14 C 3.404913 3.367289 3.259436 2.942991 2.744481 15 C 3.085304 2.743861 2.942705 3.259902 3.368060 16 H 4.487933 5.018104 5.586056 5.586389 5.018784 17 H 4.037347 3.889700 3.415399 2.725721 2.629843 18 H 3.439156 2.629589 2.725710 3.416030 3.890545 19 H 3.070451 4.043756 4.832026 4.832293 4.044354 20 O 3.558359 4.061297 4.258015 3.837494 3.145167 21 O 3.010769 3.144522 3.837215 4.258395 4.062014 22 H 1.111651 2.118053 3.147730 3.635254 3.301384 23 H 2.174551 3.301572 3.635499 3.147884 2.118074 6 7 8 9 10 6 C 0.000000 7 H 2.187891 0.000000 8 H 3.537794 2.467802 0.000000 9 H 4.003304 4.198381 2.500610 0.000000 10 H 3.500020 4.823157 4.299814 2.447645 0.000000 11 H 2.191768 4.195393 4.998827 4.299804 2.500591 12 H 1.111076 2.302571 4.195175 4.822955 4.198283 13 C 3.411667 2.684250 4.429263 5.439550 5.440047 14 C 3.085368 3.353327 4.055819 3.921127 3.476627 15 C 3.405283 2.854575 3.118671 3.476083 3.921745 16 H 4.488181 3.689435 5.327706 6.322962 6.323501 17 H 3.438904 4.205407 4.688638 3.973085 2.947729 18 H 4.037892 3.318023 2.735889 2.947351 3.973813 19 H 3.070733 2.254681 4.465150 5.759402 5.759807 20 O 3.010871 3.258975 4.750646 5.087696 4.492315 21 O 3.558747 2.291768 3.303159 4.491809 5.088213 22 H 2.174556 1.769037 2.540528 4.053281 4.687198 23 H 1.111648 2.888256 4.215721 4.687485 4.053418 11 12 13 14 15 11 H 0.000000 12 H 2.467883 0.000000 13 C 4.430405 2.684605 0.000000 14 C 3.119784 2.854447 2.288195 0.000000 15 C 4.056910 3.353593 2.288189 1.345218 0.000000 16 H 5.328891 3.689729 1.098501 2.943806 2.943780 17 H 2.736716 3.317536 3.258822 1.068048 2.245670 18 H 4.689701 4.205807 3.258809 2.245670 1.068048 19 H 4.466151 2.255203 1.096463 3.046112 3.046128 20 O 3.304384 2.291720 1.456899 1.407070 2.262145 21 O 4.751711 3.259427 1.456897 2.262151 1.407076 22 H 4.215531 2.888452 4.341652 4.511695 4.160621 23 H 2.540432 1.769048 4.341829 4.160759 4.512040 16 17 18 19 20 16 H 0.000000 17 H 3.836264 0.000000 18 H 3.836181 2.900873 0.000000 19 H 1.862617 3.959962 3.960012 0.000000 20 O 2.082951 2.069211 3.323754 2.084125 0.000000 21 O 2.082957 3.323761 2.069214 2.084117 2.332306 22 H 5.394336 5.104799 4.415257 3.810051 4.583574 23 H 5.394488 4.415165 5.105339 3.810195 3.966171 21 22 23 21 O 0.000000 22 H 3.966033 0.000000 23 H 4.583838 2.264024 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): 1.7939516 0.9960173 0.9444770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3581048796 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476325808463E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002290814 0.000021743 0.001111711 2 6 -0.006581470 0.000489098 0.003563042 3 6 -0.000987813 0.000078875 0.000130340 4 6 -0.000985216 -0.000079027 0.000128002 5 6 -0.006574437 -0.000487631 0.003557929 6 6 -0.002286298 -0.000021337 0.001108104 7 1 -0.000145049 -0.000047865 -0.000389566 8 1 -0.001016148 0.000048721 0.000583461 9 1 0.000012066 -0.000007508 -0.000055434 10 1 0.000012368 0.000007500 -0.000055666 11 1 -0.001015176 -0.000048524 0.000582883 12 1 -0.000144618 0.000048971 -0.000389969 13 6 0.001672057 -0.000001308 0.000325912 14 6 0.005782126 0.000025229 -0.003832258 15 6 0.005782194 -0.000024117 -0.003832528 16 1 0.000191095 -0.000000447 0.000207573 17 1 0.000443873 0.000000611 -0.000283929 18 1 0.000443393 -0.000000536 -0.000283519 19 1 -0.000042672 0.000000182 -0.000006642 20 8 0.003609828 0.000098507 -0.001387534 21 8 0.003615706 -0.000099953 -0.001394554 22 1 0.000252171 0.000010320 0.000306599 23 1 0.000252835 -0.000011505 0.000306044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581470 RMS 0.001943018 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885570 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38055 # 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 -0.766890 0.770398 1.472303 2 6 0 -1.392045 1.417461 0.272128 3 6 0 -2.057246 0.731475 -0.672038 4 6 0 -2.057933 -0.729535 -0.672944 5 6 0 -1.393331 -1.417329 0.270325 6 6 0 -0.767434 -0.772368 1.471243 7 1 0 0.272073 1.148817 1.584096 8 1 0 -1.296555 2.501880 0.237837 9 1 0 -2.569551 1.225397 -1.493752 10 1 0 -2.570762 -1.221951 -1.495237 11 1 0 -1.298886 -2.501794 0.234669 12 1 0 0.271299 -1.151674 1.582223 13 6 0 2.386700 -0.000782 0.394869 14 6 0 0.859097 -0.671832 -1.171243 15 6 0 0.859490 0.673241 -1.170341 16 1 0 3.438381 -0.000833 0.077533 17 1 0 0.372194 -1.449160 -1.718393 18 1 0 0.373128 1.451586 -1.716525 19 1 0 2.209030 -0.001494 1.476847 20 8 0 1.731721 -1.166218 -0.184279 21 8 0 1.732316 1.165799 -0.182636 22 1 0 -1.312430 1.131198 2.370899 23 1 0 -1.312986 -1.134012 2.369488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499977 0.000000 3 C 2.502945 1.343323 0.000000 4 C 2.918677 2.438475 1.461010 0.000000 5 C 2.573583 2.834791 2.438481 1.343322 0.000000 6 C 1.542767 2.573590 2.918700 2.502950 1.499975 7 H 1.111370 2.136052 3.269563 3.748515 3.329365 8 H 2.191457 1.089155 2.130928 3.442566 3.920538 9 H 3.500585 2.131137 1.087028 2.181109 3.388136 10 H 4.003711 3.388134 2.181108 1.087029 2.131132 11 H 3.538644 3.920542 3.442566 2.130920 1.089154 12 H 2.187299 3.329192 3.748341 3.269450 2.136034 13 C 3.420630 4.037994 4.628515 4.628830 4.038657 14 C 3.422308 3.393539 3.274681 2.959847 2.776206 15 C 3.104532 2.775607 2.959568 3.275139 3.394290 16 H 4.497164 5.038099 5.594644 5.594970 5.038757 17 H 4.050246 3.910529 3.428149 2.741595 2.659529 18 H 3.454313 2.659275 2.741574 3.428761 3.911346 19 H 3.074400 4.053705 4.832810 4.833075 4.054292 20 O 3.569006 4.079415 4.265609 3.845902 3.167913 21 O 3.023440 3.167298 3.845637 4.265991 4.080122 22 H 1.111425 2.119699 3.158163 3.644596 3.303626 23 H 2.174843 3.303814 3.644839 3.158314 2.119719 6 7 8 9 10 6 C 0.000000 7 H 2.187296 0.000000 8 H 3.538638 2.470585 0.000000 9 H 4.003734 4.189731 2.499665 0.000000 10 H 3.500588 4.815033 4.300472 2.447349 0.000000 11 H 2.191454 4.197122 5.003676 4.300464 2.499649 12 H 1.111375 2.300492 4.196903 4.814823 4.189631 13 C 3.420890 2.684676 4.455822 5.443789 5.444280 14 C 3.104584 3.354288 4.087149 3.931809 3.488773 15 C 3.422665 2.856249 3.158388 3.488236 3.932421 16 H 4.497396 3.690112 5.358068 6.329915 6.330445 17 H 3.454067 4.203087 4.714051 3.982159 2.960137 18 H 4.050767 3.316018 2.776776 2.959755 3.982870 19 H 3.074673 2.255331 4.482316 5.758868 5.759271 20 O 3.023516 3.258391 4.775310 5.092690 4.498120 21 O 3.569391 2.292147 3.337060 4.497626 5.093206 22 H 2.174848 1.769187 2.535543 4.065065 4.697629 23 H 1.111422 2.888004 4.214727 4.697914 4.065198 11 12 13 14 15 11 H 0.000000 12 H 2.470670 0.000000 13 C 4.456935 2.685010 0.000000 14 C 3.159469 2.856104 2.288359 0.000000 15 C 4.088214 3.354533 2.288354 1.345073 0.000000 16 H 5.359216 3.690384 1.098515 2.943193 2.943169 17 H 2.777589 3.315531 3.259127 1.068029 2.245530 18 H 4.715083 4.203459 3.259115 2.245530 1.068029 19 H 4.483300 2.255841 1.096468 3.046974 3.046987 20 O 3.338243 2.292067 1.456932 1.407121 2.262016 21 O 4.776355 3.258830 1.456930 2.262022 1.407125 22 H 4.214533 2.888202 4.343919 4.529152 4.179395 23 H 2.535445 1.769197 4.344077 4.179514 4.529482 16 17 18 19 20 16 H 0.000000 17 H 3.837252 0.000000 18 H 3.837179 2.900747 0.000000 19 H 1.862628 3.959705 3.959748 0.000000 20 O 2.083112 2.069269 3.323621 2.084165 0.000000 21 O 2.083117 3.323626 2.069271 2.084158 2.332018 22 H 5.395482 5.120402 4.432921 3.805654 4.590633 23 H 5.395613 4.432824 5.120918 3.805785 3.974042 21 22 23 21 O 0.000000 22 H 3.973942 0.000000 23 H 4.590897 2.265210 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): 1.7891318 0.9882991 0.9385819 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8539404788 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488468548921E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002223448 0.000019050 0.001049163 2 6 -0.005853023 0.000350611 0.003121984 3 6 -0.001003249 0.000064405 0.000177374 4 6 -0.001000881 -0.000064491 0.000175305 5 6 -0.005846934 -0.000349418 0.003117757 6 6 -0.002219389 -0.000018661 0.001046021 7 1 -0.000153832 -0.000042769 -0.000327462 8 1 -0.000895509 0.000024576 0.000508707 9 1 -0.000000964 -0.000005240 -0.000041381 10 1 -0.000000673 0.000005238 -0.000041599 11 1 -0.000894632 -0.000024430 0.000508219 12 1 -0.000153443 0.000043763 -0.000327849 13 6 0.001580691 -0.000001161 0.000270529 14 6 0.005127628 0.000017951 -0.003279968 15 6 0.005127514 -0.000017145 -0.003280022 16 1 0.000180809 -0.000000410 0.000203599 17 1 0.000408130 0.000001011 -0.000256826 18 1 0.000407717 -0.000000952 -0.000256482 19 1 -0.000050612 0.000000167 -0.000013404 20 8 0.003533894 0.000072645 -0.001434984 21 8 0.003539135 -0.000073731 -0.001440981 22 1 0.000195219 0.000009641 0.000261387 23 1 0.000195851 -0.000010652 0.000260914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853023 RMS 0.001749857 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081105 at pt 71 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63826 # 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 -0.772804 0.770383 1.475002 2 6 0 -1.406882 1.418244 0.280048 3 6 0 -2.060040 0.731561 -0.671587 4 6 0 -2.060721 -0.729620 -0.672498 5 6 0 -1.408152 -1.418108 0.278234 6 6 0 -0.773338 -0.772352 1.473934 7 1 0 0.268063 1.147805 1.574632 8 1 0 -1.323280 2.503865 0.252997 9 1 0 -2.569862 1.225288 -1.495006 10 1 0 -2.571063 -1.221841 -1.496498 11 1 0 -1.325586 -2.503774 0.249814 12 1 0 0.267301 -1.150633 1.572747 13 6 0 2.390849 -0.000785 0.395536 14 6 0 0.872110 -0.671772 -1.179446 15 6 0 0.872502 0.673183 -1.178545 16 1 0 3.444247 -0.000846 0.083929 17 1 0 0.384574 -1.449080 -1.726040 18 1 0 0.385495 1.451508 -1.724161 19 1 0 2.207285 -0.001489 1.476545 20 8 0 1.738787 -1.166107 -0.187199 21 8 0 1.739391 1.165686 -0.185567 22 1 0 -1.307552 1.131787 2.379550 23 1 0 -1.308088 -1.134634 2.378126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499897 0.000000 3 C 2.503263 1.343040 0.000000 4 C 2.918989 2.438887 1.461182 0.000000 5 C 2.573988 2.836353 2.438892 1.343039 0.000000 6 C 1.542736 2.573995 2.919009 2.503268 1.499896 7 H 1.111655 2.134133 3.261720 3.741331 3.327801 8 H 2.191182 1.089172 2.130430 3.443224 3.922973 9 H 3.501043 2.130861 1.087062 2.181148 3.388435 10 H 4.004061 3.388433 2.181147 1.087063 2.130858 11 H 3.539316 3.922976 3.443224 2.130423 1.089171 12 H 2.186704 3.327624 3.741150 3.261604 2.134116 13 C 3.430546 4.055827 4.635245 4.635555 4.056473 14 C 3.439717 3.419370 3.290101 2.976884 2.807391 15 C 3.123747 2.806813 2.976612 3.290553 3.420101 16 H 4.507039 5.058233 5.603962 5.604281 5.058870 17 H 4.063522 3.931316 3.441395 2.758086 2.689227 18 H 3.469904 2.688972 2.758056 3.441988 3.932105 19 H 3.078428 4.063182 4.833414 4.833677 4.063760 20 O 3.580642 4.097855 4.273975 3.855165 3.191137 21 O 3.037248 3.190551 3.854913 4.274358 4.098553 22 H 1.111204 2.121281 3.167942 3.653369 3.305695 23 H 2.175144 3.305884 3.653609 3.168091 2.121301 6 7 8 9 10 6 C 0.000000 7 H 2.186701 0.000000 8 H 3.539311 2.473457 0.000000 9 H 4.004081 4.181207 2.498848 0.000000 10 H 3.501045 4.807047 4.300998 2.447130 0.000000 11 H 2.191180 4.198677 5.007640 4.300990 2.498833 12 H 1.111661 2.298439 4.198457 4.806828 4.181105 13 C 3.430792 2.686214 4.482002 5.448491 5.448976 14 C 3.123787 3.355694 4.117803 3.942789 3.501220 15 C 3.440059 2.858426 3.197213 3.500691 3.943394 16 H 4.507256 3.691848 5.388086 6.337660 6.338180 17 H 3.469662 4.201407 4.739106 3.991780 2.973233 18 H 4.064020 3.314825 2.817183 2.972847 3.992475 19 H 3.078693 2.256342 4.498751 5.758144 5.758546 20 O 3.037298 3.259028 4.799867 5.098390 4.504684 21 O 3.581025 2.294216 3.370907 4.504203 5.098906 22 H 2.175149 1.769381 2.530824 4.076071 4.707417 23 H 1.111201 2.887799 4.213677 4.707701 4.076201 11 12 13 14 15 11 H 0.000000 12 H 2.473546 0.000000 13 C 4.483088 2.686527 0.000000 14 C 3.198263 2.858263 2.288528 0.000000 15 C 4.118841 3.355917 2.288524 1.344955 0.000000 16 H 5.389200 3.692096 1.098520 2.943152 2.943132 17 H 2.817982 3.314335 3.259415 1.068019 2.245400 18 H 4.740108 4.201750 3.259405 2.245401 1.068019 19 H 4.499719 2.256839 1.096484 3.047337 3.047348 20 O 3.372049 2.294105 1.456962 1.407143 2.261902 21 O 4.800893 3.259455 1.456960 2.261907 1.407147 22 H 4.213479 2.887999 4.347091 4.546450 4.197975 23 H 2.530724 1.769391 4.347230 4.198074 4.546766 16 17 18 19 20 16 H 0.000000 17 H 3.838616 0.000000 18 H 3.838552 2.900588 0.000000 19 H 1.862648 3.959084 3.959121 0.000000 20 O 2.083252 2.069299 3.323486 2.084195 0.000000 21 O 2.083256 3.323490 2.069300 2.084188 2.331793 22 H 5.397437 5.136150 4.450739 3.801816 4.598771 23 H 5.397546 4.450636 5.136644 3.801935 3.983131 21 22 23 21 O 0.000000 22 H 3.983068 0.000000 23 H 4.599035 2.266421 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): 1.7846008 0.9804326 0.9325026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3437522963 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000267 0.000000 0.000193 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499328942500E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002145755 0.000017204 0.000981928 2 6 -0.005178881 0.000246296 0.002714714 3 6 -0.001022907 0.000053235 0.000223617 4 6 -0.001020782 -0.000053265 0.000221821 5 6 -0.005173603 -0.000245328 0.002711205 6 6 -0.002142131 -0.000016824 0.000979206 7 1 -0.000158526 -0.000038054 -0.000270509 8 1 -0.000781371 0.000006875 0.000438176 9 1 -0.000013301 -0.000003767 -0.000028920 10 1 -0.000013028 0.000003768 -0.000029121 11 1 -0.000780589 -0.000006767 0.000437767 12 1 -0.000158179 0.000038936 -0.000270874 13 6 0.001493885 -0.000001025 0.000221478 14 6 0.004536683 0.000012769 -0.002795080 15 6 0.004536511 -0.000012217 -0.002795055 16 1 0.000169871 -0.000000369 0.000197421 17 1 0.000371378 0.000001188 -0.000228716 18 1 0.000371034 -0.000001144 -0.000228438 19 1 -0.000055183 0.000000147 -0.000019506 20 8 0.003436167 0.000050218 -0.001449357 21 8 0.003440738 -0.000051029 -0.001454394 22 1 0.000143689 0.000008764 0.000221520 23 1 0.000144279 -0.000009614 0.000221116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178881 RMS 0.001574564 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213394 at pt 71 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89595 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779178 0.770368 1.477823 2 6 0 -1.421544 1.418851 0.287739 3 6 0 -2.063230 0.731629 -0.670944 4 6 0 -2.063905 -0.729688 -0.671860 5 6 0 -1.422800 -1.418713 0.285915 6 6 0 -0.779702 -0.772336 1.476747 7 1 0 0.263370 1.146805 1.565952 8 1 0 -1.349278 2.505447 0.267551 9 1 0 -2.570642 1.225205 -1.495979 10 1 0 -2.571834 -1.221758 -1.497477 11 1 0 -1.351559 -2.505350 0.264353 12 1 0 0.262621 -1.149604 1.564054 13 6 0 2.395240 -0.000788 0.396142 14 6 0 0.884996 -0.671722 -1.187261 15 6 0 0.885387 0.673135 -1.186360 16 1 0 3.450473 -0.000858 0.090818 17 1 0 0.397129 -1.448990 -1.733610 18 1 0 0.398039 1.451419 -1.731722 19 1 0 2.205217 -0.001485 1.476061 20 8 0 1.746452 -1.166027 -0.190470 21 8 0 1.747066 1.165605 -0.188849 22 1 0 -1.303764 1.132378 2.387801 23 1 0 -1.304281 -1.135254 2.386364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499821 0.000000 3 C 2.503495 1.342799 0.000000 4 C 2.919217 2.439197 1.461318 0.000000 5 C 2.574290 2.837565 2.439202 1.342798 0.000000 6 C 1.542704 2.574296 2.919235 2.503499 1.499819 7 H 1.111925 2.132316 3.254096 3.734333 3.326191 8 H 2.190951 1.089183 2.130007 3.443731 3.924892 9 H 3.501387 2.130627 1.087090 2.181183 3.388656 10 H 4.004321 3.388655 2.181182 1.087091 2.130624 11 H 3.539838 3.924895 3.443732 2.130001 1.089182 12 H 2.186109 3.326011 3.734145 3.253977 2.132299 13 C 3.441169 4.073692 4.642528 4.642833 4.074320 14 C 3.457133 3.444742 3.305755 2.994163 2.837986 15 C 3.142945 2.837427 2.993897 3.306198 3.445453 16 H 4.517579 5.078474 5.614067 5.614378 5.079091 17 H 4.077076 3.951953 3.455101 2.775139 2.718738 18 H 3.485806 2.718485 2.775102 3.455677 3.952717 19 H 3.082592 4.072205 4.833914 4.834175 4.072774 20 O 3.593277 4.116610 4.283181 3.865353 3.214802 21 O 3.052198 3.214243 3.865114 4.283566 4.117299 22 H 1.110992 2.122781 3.176997 3.661507 3.307592 23 H 2.175448 3.307783 3.661747 3.177145 2.122800 6 7 8 9 10 6 C 0.000000 7 H 2.186105 0.000000 8 H 3.539834 2.476365 0.000000 9 H 4.004339 4.172911 2.498157 0.000000 10 H 3.501389 4.799278 4.301398 2.446964 0.000000 11 H 2.190949 4.200046 5.010798 4.301391 2.498144 12 H 1.111931 2.296410 4.199825 4.799051 4.172806 13 C 3.441402 2.688921 4.507678 5.453729 5.454208 14 C 3.142973 3.357625 4.147633 3.954120 3.514035 15 C 3.457462 2.861205 3.234958 3.513514 3.954717 16 H 4.517782 3.694696 5.417602 6.346257 6.346767 17 H 3.485567 4.200375 4.763628 4.001930 2.986994 18 H 4.077552 3.314450 2.856779 2.986605 4.002610 19 H 3.082848 2.257746 4.514380 5.757309 5.757708 20 O 3.052222 3.260943 4.824215 5.104865 4.512091 21 O 3.593658 2.298050 3.404530 4.511623 5.105380 22 H 2.175453 1.769619 2.526429 4.086238 4.716497 23 H 1.110989 2.887628 4.212611 4.716780 4.086367 11 12 13 14 15 11 H 0.000000 12 H 2.476458 0.000000 13 C 4.508736 2.689212 0.000000 14 C 3.235978 2.861024 2.288702 0.000000 15 C 4.148646 3.357825 2.288698 1.344857 0.000000 16 H 5.418681 3.694921 1.098517 2.943675 2.943657 17 H 2.857562 3.313957 3.259690 1.068015 2.245282 18 H 4.764601 4.200690 3.259681 2.245282 1.068014 19 H 4.515333 2.258230 1.096509 3.047210 3.047219 20 O 3.405631 2.297908 1.456991 1.407138 2.261802 21 O 4.825223 3.261355 1.456989 2.261806 1.407141 22 H 4.212408 2.887830 4.351253 4.563608 4.216386 23 H 2.526327 1.769627 4.351373 4.216466 4.563909 16 17 18 19 20 16 H 0.000000 17 H 3.840382 0.000000 18 H 3.840327 2.900409 0.000000 19 H 1.862676 3.958085 3.958117 0.000000 20 O 2.083370 2.069305 3.323357 2.084214 0.000000 21 O 2.083374 3.323360 2.069305 2.084208 2.331633 22 H 5.400289 5.151944 4.468600 3.798666 4.608033 23 H 5.400376 4.468491 5.152417 3.798770 3.993494 21 22 23 21 O 0.000000 22 H 3.993468 0.000000 23 H 4.608296 2.267633 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): 1.7803621 0.9724226 0.9262321 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8272672045 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509023743543E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002057035 0.000015705 0.000911112 2 6 -0.004558164 0.000169265 0.002341300 3 6 -0.001045180 0.000044172 0.000265877 4 6 -0.001043308 -0.000044161 0.000264333 5 6 -0.004553582 -0.000168467 0.002338385 6 6 -0.002053820 -0.000015326 0.000908757 7 1 -0.000159432 -0.000033628 -0.000219039 8 1 -0.000674956 -0.000005157 0.000372720 9 1 -0.000025151 -0.000002817 -0.000017869 10 1 -0.000024903 0.000002821 -0.000018046 11 1 -0.000674263 0.000005232 0.000372378 12 1 -0.000159127 0.000034404 -0.000219375 13 6 0.001411853 -0.000000898 0.000177821 14 6 0.004005653 0.000009041 -0.002371384 15 6 0.004005503 -0.000008694 -0.002371359 16 1 0.000158443 -0.000000330 0.000189043 17 1 0.000334875 0.000001216 -0.000200801 18 1 0.000334598 -0.000001185 -0.000200586 19 1 -0.000056497 0.000000132 -0.000024921 20 8 0.003316998 0.000031951 -0.001433610 21 8 0.003320896 -0.000032565 -0.001437775 22 1 0.000098029 0.000007813 0.000186693 23 1 0.000098570 -0.000008523 0.000186346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558164 RMS 0.001415565 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267485 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15364 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786009 0.770354 1.480750 2 6 0 -1.435982 1.419314 0.295157 3 6 0 -2.066882 0.731683 -0.670083 4 6 0 -2.067550 -0.729742 -0.671004 5 6 0 -1.437223 -1.419173 0.293324 6 6 0 -0.786522 -0.772321 1.479666 7 1 0 0.258009 1.145818 1.558143 8 1 0 -1.374361 2.506669 0.281372 9 1 0 -2.571981 1.225139 -1.496639 10 1 0 -2.573163 -1.221692 -1.498144 11 1 0 -1.376618 -2.506567 0.278159 12 1 0 0.257273 -1.148589 1.556231 13 6 0 2.399895 -0.000791 0.396681 14 6 0 0.897752 -0.671682 -1.194685 15 6 0 0.898143 0.673095 -1.193783 16 1 0 3.457060 -0.000871 0.098153 17 1 0 0.409776 -1.448895 -1.741013 18 1 0 0.410676 1.451325 -1.739117 19 1 0 2.202895 -0.001480 1.475383 20 8 0 1.754721 -1.165979 -0.194069 21 8 0 1.755343 1.165555 -0.192457 22 1 0 -1.301151 1.132959 2.395627 23 1 0 -1.301647 -1.135862 2.394178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.503640 1.342594 0.000000 4 C 2.919363 2.439423 1.461426 0.000000 5 C 2.574508 2.838488 2.439428 1.342593 0.000000 6 C 1.542675 2.574514 2.919378 2.503643 1.499746 7 H 1.112176 2.130619 3.246785 3.727606 3.324569 8 H 2.190765 1.089188 2.129654 3.444110 3.926364 9 H 3.501623 2.130429 1.087115 2.181212 3.388810 10 H 4.004495 3.388808 2.181211 1.087116 2.130427 11 H 3.540234 3.926367 3.444110 2.129649 1.089187 12 H 2.185516 3.324386 3.727411 3.246662 2.130602 13 C 3.452515 4.091571 4.650441 4.650741 4.092184 14 C 3.474546 3.469611 3.321700 3.011749 2.867930 15 C 3.162112 2.867390 3.011489 3.322136 3.470304 16 H 4.528796 5.098783 5.625011 5.625315 5.099380 17 H 4.090810 3.972333 3.469243 2.792713 2.747875 18 H 3.501902 2.747624 2.792671 3.469802 3.973073 19 H 3.086957 4.080810 4.834413 4.834672 4.081370 20 O 3.606898 4.135657 4.293292 3.876535 3.238852 21 O 3.068269 3.238320 3.876309 4.293679 4.136337 22 H 1.110790 2.124183 3.185270 3.668958 3.309316 23 H 2.175752 3.309510 3.669197 3.185417 2.124202 6 7 8 9 10 6 C 0.000000 7 H 2.185511 0.000000 8 H 3.540231 2.479252 0.000000 9 H 4.004510 4.164952 2.497586 0.000000 10 H 3.501625 4.791819 4.301684 2.446832 0.000000 11 H 2.190764 4.201224 5.013238 4.301678 2.497574 12 H 1.112182 2.294408 4.201001 4.791584 4.164844 13 C 3.452734 2.692839 4.532732 5.459589 5.460062 14 C 3.162129 3.360154 4.176500 3.965873 3.527301 15 C 3.474861 2.864670 3.271445 3.526788 3.966462 16 H 4.528985 3.698701 5.446462 6.355768 6.356269 17 H 3.501665 4.200000 4.787450 4.012611 3.001422 18 H 4.091265 3.314900 2.895252 3.001032 4.013276 19 H 3.087205 2.259585 4.529154 5.756470 5.756867 20 O 3.068269 3.264169 4.848251 5.112189 4.520431 21 O 3.607276 2.303693 3.437753 4.519975 5.112704 22 H 2.175757 1.769894 2.522402 4.095515 4.724813 23 H 1.110787 2.887481 4.211564 4.725096 4.095643 11 12 13 14 15 11 H 0.000000 12 H 2.479349 0.000000 13 C 4.533764 2.693108 0.000000 14 C 3.272435 2.864470 2.288880 0.000000 15 C 4.177488 3.360331 2.288877 1.344777 0.000000 16 H 5.447509 3.698903 1.098506 2.944736 2.944721 17 H 2.896019 3.314402 3.259957 1.068015 2.245174 18 H 4.788396 4.200286 3.259949 2.245174 1.068015 19 H 4.530091 2.260054 1.096544 3.046610 3.046617 20 O 3.438816 2.303520 1.457017 1.407109 2.261713 21 O 4.849242 3.264566 1.457016 2.261717 1.407111 22 H 4.211356 2.887686 4.356480 4.580637 4.234647 23 H 2.522299 1.769901 4.356581 4.234708 4.580925 16 17 18 19 20 16 H 0.000000 17 H 3.842557 0.000000 18 H 3.842511 2.900221 0.000000 19 H 1.862711 3.956702 3.956729 0.000000 20 O 2.083466 2.069288 3.323238 2.084224 0.000000 21 O 2.083469 3.323241 2.069288 2.084218 2.331535 22 H 5.404121 5.167691 4.486403 3.796332 4.618441 23 H 5.404186 4.486286 5.168144 3.796423 4.005161 21 22 23 21 O 0.000000 22 H 4.005171 0.000000 23 H 4.618701 2.268822 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): 1.7764209 0.9642766 0.9197669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3044075961 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517663330540E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001957153 0.000014240 0.000837560 2 6 -0.003990168 0.000113581 0.002001759 3 6 -0.001067971 0.000036434 0.000301699 4 6 -0.001066338 -0.000036386 0.000300384 5 6 -0.003986202 -0.000112921 0.001999332 6 6 -0.001954312 -0.000013859 0.000835525 7 1 -0.000156965 -0.000029421 -0.000173308 8 1 -0.000577144 -0.000012406 0.000312949 9 1 -0.000036501 -0.000002192 -0.000008158 10 1 -0.000036283 0.000002197 -0.000008310 11 1 -0.000576535 0.000012457 0.000312663 12 1 -0.000156694 0.000030098 -0.000173613 13 6 0.001334665 -0.000000779 0.000138666 14 6 0.003530349 0.000006349 -0.002002570 15 6 0.003530259 -0.000006169 -0.002002588 16 1 0.000146727 -0.000000293 0.000178540 17 1 0.000299563 0.000001145 -0.000173958 18 1 0.000299347 -0.000001127 -0.000173796 19 1 -0.000054764 0.000000117 -0.000029598 20 8 0.003177651 0.000017933 -0.001391259 21 8 0.003180913 -0.000018412 -0.001394657 22 1 0.000058534 0.000006859 0.000156518 23 1 0.000059022 -0.000007445 0.000156221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990168 RMS 0.001271342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41133 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793282 0.770343 1.483762 2 6 0 -1.450144 1.419657 0.302256 3 6 0 -2.071060 0.731726 -0.668983 4 6 0 -2.071723 -0.729785 -0.669908 5 6 0 -1.451372 -1.419515 0.300415 6 6 0 -0.793786 -0.772308 1.482672 7 1 0 0.252011 1.144847 1.551272 8 1 0 -1.398355 2.507583 0.294343 9 1 0 -2.573979 1.225085 -1.496953 10 1 0 -2.575152 -1.221637 -1.498465 11 1 0 -1.400588 -2.507477 0.291116 12 1 0 0.251288 -1.147592 1.549347 13 6 0 2.404841 -0.000794 0.397142 14 6 0 0.910378 -0.671648 -1.201712 15 6 0 0.910769 0.673062 -1.200811 16 1 0 3.464004 -0.000884 0.105858 17 1 0 0.422439 -1.448800 -1.748170 18 1 0 0.423331 1.451230 -1.746267 19 1 0 2.200417 -0.001475 1.474505 20 8 0 1.763583 -1.165959 -0.197963 21 8 0 1.764214 1.165534 -0.196360 22 1 0 -1.299771 1.133519 2.403006 23 1 0 -1.300247 -1.136448 2.401545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499678 0.000000 3 C 2.503701 1.342420 0.000000 4 C 2.919433 2.439583 1.461511 0.000000 5 C 2.574660 2.839174 2.439587 1.342419 0.000000 6 C 1.542652 2.574665 2.919446 2.503703 1.499676 7 H 1.112407 2.129060 3.239886 3.721240 3.322968 8 H 2.190623 1.089186 2.129366 3.444380 3.927461 9 H 3.501762 2.130262 1.087136 2.181234 3.388907 10 H 4.004588 3.388905 2.181233 1.087137 2.130260 11 H 3.540526 3.927463 3.444380 2.129361 1.089186 12 H 2.184926 3.322781 3.721038 3.239759 2.129043 13 C 3.464590 4.109452 4.659066 4.659361 4.110049 14 C 3.491929 3.493930 3.337998 3.029706 2.897163 15 C 3.181224 2.896641 3.029453 3.338427 3.494606 16 H 4.540693 5.119117 5.636846 5.637143 5.119696 17 H 4.104626 3.992350 3.483802 2.810778 2.776459 18 H 3.518074 2.776212 2.810732 3.484346 3.993068 19 H 3.091605 4.089056 4.835042 4.835299 4.089607 20 O 3.621467 4.154958 4.304365 3.888772 3.263220 21 O 3.085413 3.262713 3.888559 4.304752 4.155630 22 H 1.110602 2.125473 3.192716 3.675678 3.310869 23 H 2.176049 3.311066 3.675917 3.192863 2.125492 6 7 8 9 10 6 C 0.000000 7 H 2.184921 0.000000 8 H 3.540524 2.482061 0.000000 9 H 4.004601 4.157444 2.497126 0.000000 10 H 3.501763 4.784768 4.301871 2.446723 0.000000 11 H 2.190622 4.202207 5.015061 4.301866 2.497116 12 H 1.112413 2.292440 4.201982 4.784524 4.157332 13 C 3.464797 2.697996 4.557062 5.466170 5.466637 14 C 3.181230 3.363336 4.204276 3.978128 3.541112 15 C 3.492231 2.868886 3.306509 3.540607 3.978710 16 H 4.540868 3.703892 5.474528 6.366258 6.366750 17 H 3.517837 4.200282 4.810417 4.023840 3.016539 18 H 4.105062 3.316171 2.932322 3.016150 4.024491 19 H 3.091843 2.261909 4.543050 5.755768 5.756162 20 O 3.085389 3.268715 4.871871 5.120440 4.529794 21 O 3.621842 2.311148 3.470407 4.529349 5.120954 22 H 2.176054 1.770199 2.518775 4.103861 4.732318 23 H 1.110599 2.887348 4.210568 4.732602 4.103989 11 12 13 14 15 11 H 0.000000 12 H 2.482162 0.000000 13 C 4.558068 2.698242 0.000000 14 C 3.307471 2.868667 2.289061 0.000000 15 C 4.205240 3.363490 2.289058 1.344711 0.000000 16 H 5.475544 3.704071 1.098487 2.946298 2.946285 17 H 2.933072 3.315665 3.260215 1.068019 2.245076 18 H 4.811337 4.200541 3.260208 2.245076 1.068018 19 H 4.543972 2.262363 1.096586 3.045565 3.045571 20 O 3.471433 2.310945 1.457042 1.407059 2.261635 21 O 4.872844 3.269096 1.457041 2.261639 1.407060 22 H 4.210355 2.887556 4.362832 4.597540 4.252764 23 H 2.518670 1.770205 4.362914 4.252807 4.597813 16 17 18 19 20 16 H 0.000000 17 H 3.845126 0.000000 18 H 3.845087 2.900030 0.000000 19 H 1.862753 3.954944 3.954966 0.000000 20 O 2.083540 2.069253 3.323131 2.084225 0.000000 21 O 2.083543 3.323133 2.069252 2.084220 2.331494 22 H 5.409002 5.183303 4.504052 3.794949 4.629986 23 H 5.409045 4.503925 5.183738 3.795024 4.018130 21 22 23 21 O 0.000000 22 H 4.018175 0.000000 23 H 4.630243 2.269967 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): 1.7727838 0.9560059 0.9131080 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7753426769 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000356 0.000000 0.000216 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525351150593E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001846663 0.000012646 0.000761963 2 6 -0.003474325 0.000074321 0.001695947 3 6 -0.001088801 0.000029540 0.000329421 4 6 -0.001087395 -0.000029462 0.000328313 5 6 -0.003470898 -0.000073768 0.001693922 6 6 -0.001844160 -0.000012261 0.000760210 7 1 -0.000151620 -0.000025402 -0.000133485 8 1 -0.000488534 -0.000015825 0.000259260 9 1 -0.000047196 -0.000001756 0.000000228 10 1 -0.000047009 0.000001764 0.000000100 11 1 -0.000488004 0.000015857 0.000259021 12 1 -0.000151381 0.000025986 -0.000133762 13 6 0.001262332 -0.000000674 0.000103221 14 6 0.003106300 0.000004387 -0.001682498 15 6 0.003106258 -0.000004340 -0.001682548 16 1 0.000134985 -0.000000257 0.000166073 17 1 0.000266109 0.000001018 -0.000148793 18 1 0.000265952 -0.000001011 -0.000148683 19 1 -0.000050299 0.000000105 -0.000033452 20 8 0.003020254 0.000007869 -0.001326291 21 8 0.003022935 -0.000008257 -0.001329033 22 1 0.000025362 0.000005941 0.000130560 23 1 0.000025798 -0.000006421 0.000130306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474325 RMS 0.001140491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66901 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800969 0.770335 1.486833 2 6 0 -1.463984 1.419907 0.308995 3 6 0 -2.075831 0.731759 -0.667628 4 6 0 -2.076488 -0.729818 -0.668558 5 6 0 -1.465198 -1.419763 0.307145 6 6 0 -0.801462 -0.772298 1.485735 7 1 0 0.245422 1.143900 1.545385 8 1 0 -1.421110 2.508239 0.306368 9 1 0 -2.576740 1.225037 -1.496890 10 1 0 -2.577905 -1.221589 -1.498408 11 1 0 -1.423320 -2.508129 0.303127 12 1 0 0.244712 -1.146618 1.543446 13 6 0 2.410104 -0.000796 0.397514 14 6 0 0.922871 -0.671621 -1.208336 15 6 0 0.923262 0.673035 -1.207435 16 1 0 3.471301 -0.000896 0.113833 17 1 0 0.435053 -1.448707 -1.755008 18 1 0 0.435937 1.451137 -1.753100 19 1 0 2.197903 -0.001471 1.473421 20 8 0 1.773019 -1.165963 -0.202107 21 8 0 1.773658 1.165537 -0.200512 22 1 0 -1.299651 1.134048 2.409916 23 1 0 -1.300107 -1.137000 2.408445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499612 0.000000 3 C 2.503690 1.342273 0.000000 4 C 2.919438 2.439690 1.461578 0.000000 5 C 2.574761 2.839671 2.439693 1.342272 0.000000 6 C 1.542634 2.574766 2.919448 2.503692 1.499610 7 H 1.112616 2.127654 3.233497 3.715323 3.321420 8 H 2.190521 1.089180 2.129133 3.444563 3.928250 9 H 3.501816 2.130122 1.087156 2.181249 3.388958 10 H 4.004613 3.388956 2.181248 1.087156 2.130120 11 H 3.540736 3.928251 3.444564 2.129129 1.089179 12 H 2.184345 3.321230 3.715114 3.233365 2.127637 13 C 3.477391 4.127322 4.668487 4.668778 4.127905 14 C 3.509245 3.517650 3.354706 3.048097 2.925623 15 C 3.200237 2.925119 3.047851 3.355128 3.518309 16 H 4.553264 5.139437 5.649614 5.649905 5.139998 17 H 4.118425 4.011906 3.498766 2.829313 2.804330 18 H 3.534203 2.804088 2.829263 3.499296 4.012604 19 H 3.096627 4.097026 4.835961 4.836215 4.097568 20 O 3.636920 4.174463 4.316446 3.902115 3.287826 21 O 3.103550 3.287343 3.901912 4.316834 4.175126 22 H 1.110430 2.126639 3.199308 3.681640 3.312250 23 H 2.176336 3.312450 3.681880 3.199455 2.126658 6 7 8 9 10 6 C 0.000000 7 H 2.184340 0.000000 8 H 3.540734 2.484736 0.000000 9 H 4.004624 4.150496 2.496763 0.000000 10 H 3.501817 4.778220 4.301977 2.446627 0.000000 11 H 2.190520 4.203002 5.016370 4.301973 2.496754 12 H 1.112621 2.290520 4.202774 4.777969 4.150381 13 C 3.477585 2.704401 4.580586 5.473577 5.474037 14 C 3.200231 3.367200 4.230849 3.990971 3.555564 15 C 3.509534 2.873883 3.340008 3.555067 3.991545 16 H 4.553425 3.710282 5.501683 6.377785 6.378268 17 H 3.533966 4.201210 4.832394 4.035644 3.032382 18 H 4.118844 3.318237 2.967743 3.031994 4.036282 19 H 3.096856 2.264782 4.556085 5.755370 5.755762 20 O 3.103504 3.274561 4.894974 5.129692 4.540267 21 O 3.637290 2.320373 3.502330 4.539834 5.130205 22 H 2.176341 1.770526 2.515566 4.111249 4.738983 23 H 1.110427 2.887220 4.209649 4.739267 4.111377 11 12 13 14 15 11 H 0.000000 12 H 2.484840 0.000000 13 C 4.581568 2.704624 0.000000 14 C 3.340942 2.873644 2.289241 0.000000 15 C 4.231791 3.367331 2.289238 1.344657 0.000000 16 H 5.502669 3.710438 1.098460 2.948305 2.948294 17 H 2.968475 3.317723 3.260463 1.068026 2.244988 18 H 4.833290 4.201442 3.260458 2.244988 1.068025 19 H 4.556992 2.265220 1.096634 3.044114 3.044119 20 O 3.503320 2.320141 1.457064 1.406990 2.261567 21 O 4.895931 3.274924 1.457063 2.261570 1.406992 22 H 4.209431 2.887433 4.370345 4.614304 4.270727 23 H 2.515460 1.770531 4.370408 4.270751 4.614563 16 17 18 19 20 16 H 0.000000 17 H 3.848055 0.000000 18 H 3.848022 2.899844 0.000000 19 H 1.862799 3.952833 3.952851 0.000000 20 O 2.083594 2.069202 3.323037 2.084218 0.000000 21 O 2.083596 3.323039 2.069201 2.084213 2.331501 22 H 5.414987 5.198694 4.521451 3.794643 4.642631 23 H 5.415008 4.521314 5.199112 3.794703 4.032360 21 22 23 21 O 0.000000 22 H 4.032438 0.000000 23 H 4.642883 2.271049 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): 1.7694594 0.9476254 0.9062610 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2405296466 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532183436421E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001726810 0.000010910 0.000685002 2 6 -0.003010035 0.000047461 0.001423462 3 6 -0.001105051 0.000023272 0.000348188 4 6 -0.001103860 -0.000023165 0.000347254 5 6 -0.003007085 -0.000046991 0.001421785 6 6 -0.001724610 -0.000010527 0.000683488 7 1 -0.000143959 -0.000021579 -0.000099660 8 1 -0.000409485 -0.000016380 0.000211844 9 1 -0.000056987 -0.000001425 0.000007285 10 1 -0.000056831 0.000001438 0.000007182 11 1 -0.000409023 0.000016400 0.000211642 12 1 -0.000143750 0.000022079 -0.000099909 13 6 0.001194831 -0.000000599 0.000070871 14 6 0.002728921 0.000002935 -0.001405360 15 6 0.002728914 -0.000003010 -0.001405472 16 1 0.000123511 -0.000000220 0.000151897 17 1 0.000234959 0.000000864 -0.000125684 18 1 0.000234848 -0.000000863 -0.000125611 19 1 -0.000043498 0.000000094 -0.000036382 20 8 0.002847696 0.000001237 -0.001243058 21 8 0.002849875 -0.000001542 -0.001245244 22 1 -0.000001481 0.000005077 0.000108349 23 1 -0.000001090 -0.000005467 0.000108132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010035 RMS 0.001021759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916020 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92669 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809026 0.770331 1.489926 2 6 0 -1.477461 1.420084 0.315334 3 6 0 -2.081253 0.731786 -0.666014 4 6 0 -2.081904 -0.729844 -0.666947 5 6 0 -1.478662 -1.419938 0.313476 6 6 0 -0.809509 -0.772291 1.488821 7 1 0 0.238301 1.142985 1.540490 8 1 0 -1.442511 2.508691 0.317370 9 1 0 -2.580366 1.224994 -1.496422 10 1 0 -2.581523 -1.221545 -1.497945 11 1 0 -1.444698 -2.508577 0.314117 12 1 0 0.237604 -1.145678 1.538537 13 6 0 2.415716 -0.000799 0.397781 14 6 0 0.935225 -0.671599 -1.214547 15 6 0 0.935617 0.673013 -1.213647 16 1 0 3.478946 -0.000908 0.121950 17 1 0 0.447559 -1.448618 -1.761465 18 1 0 0.448438 1.451047 -1.759554 19 1 0 2.195505 -0.001467 1.472131 20 8 0 1.782995 -1.165987 -0.206451 21 8 0 1.783641 1.165559 -0.204863 22 1 0 -1.300781 1.134537 2.416342 23 1 0 -1.301216 -1.137511 2.414860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499550 0.000000 3 C 2.503621 1.342148 0.000000 4 C 2.919390 2.439758 1.461630 0.000000 5 C 2.574824 2.840023 2.439760 1.342148 0.000000 6 C 1.542622 2.574829 2.919399 2.503623 1.499549 7 H 1.112800 2.126413 3.227704 3.709935 3.319955 8 H 2.190454 1.089169 2.128949 3.444678 3.928797 9 H 3.501805 2.130004 1.087174 2.181258 3.388975 10 H 4.004583 3.388973 2.181257 1.087174 2.130002 11 H 3.540881 3.928798 3.444678 2.128946 1.089169 12 H 2.183778 3.319761 3.709718 3.227568 2.126396 13 C 3.490900 4.145182 4.678789 4.679074 4.145749 14 C 3.526436 3.540725 3.371872 3.066974 2.953256 15 C 3.219092 2.952768 3.066734 3.372287 3.541368 16 H 4.566494 5.159708 5.663350 5.663634 5.160252 17 H 4.132104 4.030911 3.514123 2.848296 2.831348 18 H 3.550170 2.831113 2.848245 3.514642 4.031591 19 H 3.102127 4.104834 4.837352 4.837604 4.105367 20 O 3.653162 4.194114 4.329567 3.916596 3.312586 21 O 3.122569 3.312125 3.916404 4.329955 4.194770 22 H 1.110277 2.127672 3.205036 3.686833 3.313461 23 H 2.176606 3.313664 3.687074 3.205183 2.127690 6 7 8 9 10 6 C 0.000000 7 H 2.183772 0.000000 8 H 3.540881 2.487228 0.000000 9 H 4.004592 4.144206 2.496483 0.000000 10 H 3.501805 4.772264 4.302020 2.446541 0.000000 11 H 2.190453 4.203616 5.017269 4.302017 2.496476 12 H 1.112805 2.288665 4.203386 4.772004 4.144087 13 C 3.491081 2.712040 4.603251 5.481916 5.482371 14 C 3.219075 3.371743 4.256130 4.004485 3.570752 15 C 3.526713 2.879652 3.371827 3.570263 4.005052 16 H 4.566642 3.717866 5.527840 6.390400 6.390876 17 H 3.549930 4.202750 4.853268 4.048059 3.048990 18 H 4.132506 3.321046 3.001318 3.048604 4.048685 19 H 3.102347 2.268279 4.568317 5.755471 5.755861 20 O 3.122503 3.281651 4.917472 5.140013 4.551929 21 O 3.653527 2.331275 3.533382 4.551506 5.140524 22 H 2.176611 1.770864 2.512781 4.117674 4.744794 23 H 1.110274 2.887092 4.208826 4.745080 4.117802 11 12 13 14 15 11 H 0.000000 12 H 2.487336 0.000000 13 C 4.604210 2.712239 0.000000 14 C 3.372735 2.879392 2.289417 0.000000 15 C 4.257050 3.371851 2.289414 1.344612 0.000000 16 H 5.528797 3.717998 1.098427 2.950689 2.950680 17 H 3.002031 3.320522 3.260700 1.068034 2.244910 18 H 4.854143 4.202956 3.260695 2.244910 1.068033 19 H 4.569210 2.268701 1.096686 3.042305 3.042309 20 O 3.534338 2.331015 1.457084 1.406908 2.261507 21 O 4.918414 3.281996 1.457083 2.261509 1.406909 22 H 4.208603 2.887308 4.379032 4.630897 4.288507 23 H 2.512674 1.770869 4.379075 4.288513 4.631143 16 17 18 19 20 16 H 0.000000 17 H 3.851288 0.000000 18 H 3.851261 2.899666 0.000000 19 H 1.862850 3.950406 3.950421 0.000000 20 O 2.083627 2.069140 3.322956 2.084205 0.000000 21 O 2.083629 3.322958 2.069138 2.084200 2.331547 22 H 5.422108 5.213775 4.538507 3.795530 4.656300 23 H 5.422107 4.538358 5.214178 3.795575 4.047770 21 22 23 21 O 0.000000 22 H 4.047880 0.000000 23 H 4.656547 2.272049 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): 1.7664582 0.9391538 0.8992359 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7007363053 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538249087163E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001599442 0.000009103 0.000607370 2 6 -0.002596450 0.000029760 0.001183565 3 6 -0.001114266 0.000017595 0.000357840 4 6 -0.001113260 -0.000017460 0.000357081 5 6 -0.002593928 -0.000029354 0.001182154 6 6 -0.001597495 -0.000008721 0.000606065 7 1 -0.000134578 -0.000017995 -0.000071789 8 1 -0.000340121 -0.000015002 0.000170716 9 1 -0.000065605 -0.000001156 0.000013031 10 1 -0.000065476 0.000001167 0.000012946 11 1 -0.000339731 0.000015014 0.000170547 12 1 -0.000134390 0.000018423 -0.000072017 13 6 0.001132081 -0.000000494 0.000041170 14 6 0.002393696 0.000001871 -0.001165895 15 6 0.002393755 -0.000002020 -0.001166024 16 1 0.000112613 -0.000000190 0.000136347 17 1 0.000206351 0.000000695 -0.000104811 18 1 0.000206273 -0.000000707 -0.000104768 19 1 -0.000034832 0.000000081 -0.000038278 20 8 0.002663510 -0.000002654 -0.001146068 21 8 0.002665245 0.000002357 -0.001147819 22 1 -0.000022149 0.000004270 0.000089410 23 1 -0.000021800 -0.000004584 0.000089228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665245 RMS 0.000914049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003669805 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18437 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817396 0.770329 1.492998 2 6 0 -1.490547 1.420207 0.321242 3 6 0 -2.087375 0.731806 -0.664140 4 6 0 -2.088021 -0.729863 -0.665076 5 6 0 -1.491735 -1.420059 0.319378 6 6 0 -0.817870 -0.772287 1.491887 7 1 0 0.230724 1.142112 1.536554 8 1 0 -1.462488 2.508986 0.327303 9 1 0 -2.584947 1.224955 -1.495529 10 1 0 -2.586097 -1.221506 -1.497058 11 1 0 -1.464653 -2.508869 0.324039 12 1 0 0.230040 -1.144780 1.534587 13 6 0 2.421712 -0.000802 0.397926 14 6 0 0.947435 -0.671582 -1.220332 15 6 0 0.947827 0.672994 -1.219433 16 1 0 3.486934 -0.000920 0.130054 17 1 0 0.459907 -1.448536 -1.767485 18 1 0 0.460782 1.450964 -1.765571 19 1 0 2.193396 -0.001462 1.470638 20 8 0 1.793468 -1.166025 -0.210934 21 8 0 1.794120 1.165596 -0.209353 22 1 0 -1.303102 1.134979 2.422267 23 1 0 -1.303517 -1.137973 2.420777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499495 0.000000 3 C 2.503512 1.342042 0.000000 4 C 2.919306 2.439796 1.461670 0.000000 5 C 2.574862 2.840267 2.439798 1.342042 0.000000 6 C 1.542617 2.574866 2.919314 2.503513 1.499493 7 H 1.112958 2.125345 3.222574 3.705138 3.318599 8 H 2.190414 1.089157 2.128805 3.444743 3.929161 9 H 3.501745 2.129905 1.087191 2.181262 3.388967 10 H 4.004515 3.388966 2.181262 1.087191 2.129903 11 H 3.540980 3.929162 3.444743 2.128802 1.089157 12 H 2.183230 3.318401 3.704914 3.222434 2.125329 13 C 3.505089 4.163041 4.690049 4.690330 4.163595 14 C 3.543430 3.563115 3.389531 3.086373 2.980013 15 C 3.237710 2.979542 3.086140 3.389940 3.563744 16 H 4.580361 5.179911 5.678077 5.678355 5.180439 17 H 4.145553 4.049289 3.529859 2.867705 2.857396 18 H 3.565849 2.857170 2.867655 3.530368 4.049951 19 H 3.108221 4.112626 4.839417 4.839667 4.113151 20 O 3.670077 4.213854 4.343743 3.932231 3.337413 21 O 3.142333 3.336974 3.932049 4.344131 4.214501 22 H 1.110145 2.128567 3.209913 3.691263 3.314505 23 H 2.176856 3.314711 3.691506 3.210061 2.128585 6 7 8 9 10 6 C 0.000000 7 H 2.183224 0.000000 8 H 3.540980 2.489497 0.000000 9 H 4.004522 4.138647 2.496271 0.000000 10 H 3.501744 4.766966 4.302018 2.446462 0.000000 11 H 2.190414 4.204064 5.017856 4.302015 2.496264 12 H 1.112964 2.286893 4.203830 4.766697 4.138524 13 C 3.505257 2.720874 4.625043 5.491292 5.491742 14 C 3.237681 3.376919 4.280060 4.018745 3.586759 15 C 3.543696 2.886134 3.401892 3.586277 4.019306 16 H 4.580495 3.726616 5.552955 6.404142 6.404610 17 H 3.565604 4.204837 4.872958 4.061115 3.066401 18 H 4.145941 3.324507 3.032903 3.066019 4.061732 19 H 3.108431 2.272485 4.579853 5.756285 5.756672 20 O 3.142247 3.289891 4.939297 5.151455 4.564842 21 O 3.670436 2.343705 3.563452 4.564429 5.151965 22 H 2.176861 1.771203 2.510413 4.123148 4.749758 23 H 1.110142 2.886959 4.208112 4.750047 4.123277 11 12 13 14 15 11 H 0.000000 12 H 2.489608 0.000000 13 C 4.625980 2.721050 0.000000 14 C 3.402775 2.885854 2.289585 0.000000 15 C 4.280960 3.377003 2.289582 1.344576 0.000000 16 H 5.553886 3.726726 1.098387 2.953369 2.953362 17 H 3.033597 3.323971 3.260922 1.068043 2.244842 18 H 4.873812 4.205017 3.260918 2.244842 1.068043 19 H 4.580731 2.272891 1.096740 3.040197 3.040200 20 O 3.564377 2.343417 1.457102 1.406816 2.261453 21 O 4.940223 3.290215 1.457101 2.261455 1.406816 22 H 4.207884 2.887179 4.388872 4.647269 4.306053 23 H 2.510304 1.771207 4.388896 4.306040 4.647502 16 17 18 19 20 16 H 0.000000 17 H 3.854755 0.000000 18 H 3.854732 2.899500 0.000000 19 H 1.862902 3.947714 3.947726 0.000000 20 O 2.083643 2.069069 3.322886 2.084186 0.000000 21 O 2.083645 3.322888 2.069067 2.084182 2.331621 22 H 5.430374 5.228458 4.555121 3.797710 4.670880 23 H 5.430352 4.554958 5.228848 3.797739 4.064235 21 22 23 21 O 0.000000 22 H 4.064376 0.000000 23 H 4.671121 2.272953 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): 1.7637926 0.9306129 0.8920471 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1570378787 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543629647594E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001466842 0.000007337 0.000529886 2 6 -0.002232282 0.000018613 0.000975016 3 6 -0.001114422 0.000012577 0.000358865 4 6 -0.001113585 -0.000012416 0.000358250 5 6 -0.002230135 -0.000018255 0.000973839 6 6 -0.001465117 -0.000006961 0.000528753 7 1 -0.000124057 -0.000014714 -0.000049694 8 1 -0.000280337 -0.000012534 0.000135710 9 1 -0.000072799 -0.000000920 0.000017509 10 1 -0.000072695 0.000000933 0.000017442 11 1 -0.000280009 0.000012543 0.000135569 12 1 -0.000123888 0.000015080 -0.000049905 13 6 0.001073931 -0.000000420 0.000013858 14 6 0.002096376 0.000001066 -0.000959298 15 6 0.002096440 -0.000001281 -0.000959432 16 1 0.000102582 -0.000000162 0.000119823 17 1 0.000180368 0.000000534 -0.000086214 18 1 0.000180320 -0.000000552 -0.000086194 19 1 -0.000024819 0.000000071 -0.000039053 20 8 0.002471605 -0.000004455 -0.001039879 21 8 0.002472982 0.000004172 -0.001041281 22 1 -0.000036967 0.000003519 0.000073292 23 1 -0.000036652 -0.000003774 0.000073138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472982 RMS 0.000816412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003410919 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44205 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826011 0.770329 1.495998 2 6 0 -1.503230 1.420291 0.326699 3 6 0 -2.094234 0.731821 -0.662016 4 6 0 -2.094875 -0.729878 -0.662956 5 6 0 -1.504406 -1.420141 0.324828 6 6 0 -0.826474 -0.772286 1.494881 7 1 0 0.222777 1.141288 1.533496 8 1 0 -1.481022 2.509168 0.336154 9 1 0 -2.590561 1.224920 -1.494201 10 1 0 -2.591704 -1.221469 -1.495734 11 1 0 -1.483167 -2.509048 0.332879 12 1 0 0.222106 -1.143933 1.531514 13 6 0 2.428131 -0.000804 0.397927 14 6 0 0.959490 -0.671568 -1.225675 15 6 0 0.959882 0.672979 -1.224776 16 1 0 3.495268 -0.000931 0.137971 17 1 0 0.472054 -1.448461 -1.773016 18 1 0 0.472926 1.450887 -1.771101 19 1 0 2.191775 -0.001458 1.468951 20 8 0 1.804386 -1.166072 -0.215492 21 8 0 1.805044 1.165642 -0.213916 22 1 0 -1.306511 1.135369 2.427685 23 1 0 -1.306904 -1.138381 2.426185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499445 0.000000 3 C 2.503378 1.341952 0.000000 4 C 2.919199 2.439813 1.461699 0.000000 5 C 2.574883 2.840434 2.439816 1.341952 0.000000 6 C 1.542615 2.574887 2.919205 2.503378 1.499444 7 H 1.113091 2.124453 3.218148 3.700969 3.317372 8 H 2.190397 1.089144 2.128693 3.444772 3.929395 9 H 3.501654 2.129821 1.087207 2.181263 3.388945 10 H 4.004422 3.388944 2.181262 1.087207 2.129820 11 H 3.541047 3.929395 3.444772 2.128690 1.089144 12 H 2.182707 3.317169 3.700738 3.218003 2.124436 13 C 3.519921 4.180931 4.702340 4.702617 4.181472 14 C 3.560138 3.584791 3.407703 3.106316 3.005862 15 C 3.255995 3.005407 3.106088 3.408107 3.585407 16 H 4.594837 5.200045 5.693807 5.694080 5.200559 17 H 4.158661 4.066976 3.545953 2.887511 2.882386 18 H 3.581108 2.882169 2.887462 3.546452 4.067624 19 H 3.115031 4.120579 4.842375 4.842622 4.121096 20 O 3.687524 4.233623 4.358970 3.949016 3.362232 21 O 3.162677 3.361813 3.948843 4.359358 4.234263 22 H 1.110033 2.129324 3.213971 3.694959 3.315388 23 H 2.177081 3.315598 3.695204 3.214120 2.129342 6 7 8 9 10 6 C 0.000000 7 H 2.182701 0.000000 8 H 3.541047 2.491516 0.000000 9 H 4.004428 4.133862 2.496111 0.000000 10 H 3.501654 4.762369 4.301986 2.446390 0.000000 11 H 2.190396 4.204364 5.018217 4.301984 2.496105 12 H 1.113097 2.285222 4.204126 4.762092 4.133736 13 C 3.520077 2.730839 4.645993 5.501802 5.502247 14 C 3.255953 3.382635 4.302614 4.033811 3.603651 15 C 3.560392 2.893217 3.430176 3.603175 4.034366 16 H 4.594958 3.736490 5.577037 6.419035 6.419496 17 H 3.580857 4.207370 4.891414 4.074839 3.084643 18 H 4.159035 3.328482 3.062417 3.084265 4.075447 19 H 3.115232 2.277496 4.590851 5.758039 5.758424 20 O 3.162572 3.299145 4.960404 5.164059 4.579050 21 O 3.687877 2.357459 3.592474 4.578645 5.164567 22 H 2.177086 1.771533 2.508442 4.127711 4.753906 23 H 1.110031 2.886816 4.207512 4.754198 4.127840 11 12 13 14 15 11 H 0.000000 12 H 2.491630 0.000000 13 C 4.646909 2.730991 0.000000 14 C 3.431034 2.892915 2.289741 0.000000 15 C 4.303495 3.382694 2.289739 1.344548 0.000000 16 H 5.577943 3.736576 1.098343 2.956257 2.956251 17 H 3.063091 3.327932 3.261126 1.068053 2.244783 18 H 4.892250 4.207525 3.261122 2.244783 1.068053 19 H 4.591716 2.277884 1.096794 3.037858 3.037860 20 O 3.593368 2.357144 1.457117 1.406718 2.261405 21 O 4.961316 3.299448 1.457116 2.261407 1.406718 22 H 4.207278 2.887041 4.399813 4.663348 4.323287 23 H 2.508332 1.771536 4.399819 4.323256 4.663568 16 17 18 19 20 16 H 0.000000 17 H 3.858372 0.000000 18 H 3.858352 2.899348 0.000000 19 H 1.862955 3.944820 3.944830 0.000000 20 O 2.083643 2.068994 3.322827 2.084164 0.000000 21 O 2.083645 3.322829 2.068992 2.084161 2.331715 22 H 5.439765 5.242648 4.571187 3.801256 4.686223 23 H 5.439722 4.571011 5.243026 3.801269 4.081587 21 22 23 21 O 0.000000 22 H 4.081757 0.000000 23 H 4.686457 2.273750 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): 1.7614774 0.9220273 0.8847123 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6107862657 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548399379720E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001331570 0.000005739 0.000453448 2 6 -0.001915539 0.000011949 0.000796086 3 6 -0.001104236 0.000008342 0.000352223 4 6 -0.001103545 -0.000008159 0.000351731 5 6 -0.001913732 -0.000011627 0.000795112 6 6 -0.001330030 -0.000005372 0.000452457 7 1 -0.000112927 -0.000011794 -0.000033034 8 1 -0.000229779 -0.000009677 0.000106493 9 1 -0.000078373 -0.000000713 0.000020797 10 1 -0.000078291 0.000000727 0.000020745 11 1 -0.000229505 0.000009686 0.000106375 12 1 -0.000112774 0.000012106 -0.000033233 13 6 0.001020134 -0.000000356 -0.000011182 14 6 0.001832917 0.000000452 -0.000781297 15 6 0.001833005 -0.000000724 -0.000781449 16 1 0.000093653 -0.000000136 0.000102775 17 1 0.000156972 0.000000387 -0.000069817 18 1 0.000156943 -0.000000411 -0.000069811 19 1 -0.000014001 0.000000061 -0.000038666 20 8 0.002276086 -0.000004833 -0.000928832 21 8 0.002277167 0.000004560 -0.000929957 22 1 -0.000046432 0.000002828 0.000059581 23 1 -0.000046144 -0.000003035 0.000059453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277167 RMS 0.000728024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003174707 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69973 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834790 0.770332 1.498867 2 6 0 -1.515518 1.420350 0.331695 3 6 0 -2.101850 0.731833 -0.659662 4 6 0 -2.102488 -0.729888 -0.660604 5 6 0 -1.516683 -1.420197 0.329817 6 6 0 -0.835243 -0.772285 1.497743 7 1 0 0.214555 1.140521 1.531186 8 1 0 -1.498157 2.509274 0.343942 9 1 0 -2.597263 1.224888 -1.492438 10 1 0 -2.598400 -1.221436 -1.493975 11 1 0 -1.500281 -2.509151 0.340657 12 1 0 0.213899 -1.143143 1.529188 13 6 0 2.435017 -0.000806 0.397761 14 6 0 0.971376 -0.671558 -1.230555 15 6 0 0.971769 0.672967 -1.229657 16 1 0 3.503952 -0.000942 0.145509 17 1 0 0.483958 -1.448394 -1.778013 18 1 0 0.484828 1.450817 -1.776098 19 1 0 2.190852 -0.001455 1.467086 20 8 0 1.815689 -1.166124 -0.220054 21 8 0 1.816352 1.165693 -0.218483 22 1 0 -1.310856 1.135703 2.432590 23 1 0 -1.311227 -1.138733 2.431083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499402 0.000000 3 C 2.503232 1.341875 0.000000 4 C 2.919081 2.439818 1.461721 0.000000 5 C 2.574893 2.840548 2.439820 1.341875 0.000000 6 C 1.542618 2.574897 2.919086 2.503232 1.499400 7 H 1.113198 2.123732 3.214433 3.697440 3.316286 8 H 2.190394 1.089131 2.128606 3.444778 3.929540 9 H 3.501548 2.129751 1.087223 2.181261 3.388915 10 H 4.004318 3.388913 2.181261 1.087223 2.129750 11 H 3.541093 3.929540 3.444778 2.128603 1.089131 12 H 2.182213 3.316077 3.697201 3.214283 2.123715 13 C 3.535354 4.198902 4.715726 4.715999 4.199431 14 C 3.576455 3.605737 3.426390 3.126801 3.030785 15 C 3.273833 3.030346 3.126579 3.426788 3.606340 16 H 4.609894 5.220135 5.710542 5.710810 5.220635 17 H 4.171305 4.083927 3.562373 2.907671 2.906253 18 H 3.595809 2.906045 2.907623 3.562864 4.084562 19 H 3.122686 4.128900 4.846448 4.846694 4.129410 20 O 3.705346 4.253376 4.375227 3.966925 3.386977 21 O 3.183419 3.386576 3.966760 4.375614 4.254008 22 H 1.109943 2.129947 3.217267 3.697968 3.316120 23 H 2.177279 3.316334 3.698216 3.217418 2.129966 6 7 8 9 10 6 C 0.000000 7 H 2.182206 0.000000 8 H 3.541094 2.493274 0.000000 9 H 4.004323 4.129860 2.495991 0.000000 10 H 3.501547 4.758482 4.301937 2.446325 0.000000 11 H 2.190394 4.204537 5.018426 4.301936 2.495986 12 H 1.113204 2.283665 4.204295 4.758196 4.129730 13 C 3.535497 2.741848 4.666182 5.513531 5.513972 14 C 3.273779 3.388749 4.323809 4.049725 3.621472 15 C 3.576697 2.900730 3.456699 3.621003 4.050275 16 H 4.610002 3.747422 5.600148 6.435088 6.435543 17 H 3.595552 4.210208 4.908625 4.089243 3.103726 18 H 4.171667 3.332785 3.089842 3.103351 4.089844 19 H 3.122878 2.283411 4.601521 5.760967 5.761351 20 O 3.183296 3.309241 4.980784 5.177842 4.594575 21 O 3.705691 2.372283 3.620428 4.594177 5.178349 22 H 2.177285 1.771845 2.506837 4.131422 4.757288 23 H 1.109940 2.886663 4.207024 4.757585 4.131553 11 12 13 14 15 11 H 0.000000 12 H 2.493391 0.000000 13 C 4.667079 2.741975 0.000000 14 C 3.457535 2.900405 2.289884 0.000000 15 C 4.324672 3.388783 2.289882 1.344525 0.000000 16 H 5.601031 3.747485 1.098296 2.959260 2.959255 17 H 3.090497 3.332220 3.261309 1.068064 2.244733 18 H 4.909445 4.210338 3.261305 2.244732 1.068064 19 H 4.602374 2.283780 1.096846 3.035362 3.035363 20 O 3.621295 2.371942 1.457130 1.406617 2.261361 21 O 4.981683 3.309522 1.457129 2.261363 1.406617 22 H 4.206784 2.886894 4.411774 4.679040 4.340111 23 H 2.506725 1.771848 4.411759 4.340060 4.679246 16 17 18 19 20 16 H 0.000000 17 H 3.862049 0.000000 18 H 3.862032 2.899212 0.000000 19 H 1.863008 3.941800 3.941808 0.000000 20 O 2.083631 2.068918 3.322777 2.084140 0.000000 21 O 2.083632 3.322778 2.068916 2.084137 2.331817 22 H 5.450237 5.256244 4.586593 3.806217 4.702150 23 H 5.450171 4.586400 5.256610 3.806212 4.099620 21 22 23 21 O 0.000000 22 H 4.099820 0.000000 23 H 4.702375 2.274436 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): 1.7595292 0.9134226 0.8772515 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0635572888 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552625467341E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196262 0.000004395 0.000379033 2 6 -0.001643434 0.000008162 0.000644538 3 6 -0.001083291 0.000004961 0.000339184 4 6 -0.001082737 -0.000004762 0.000338804 5 6 -0.001641925 -0.000007862 0.000643735 6 6 -0.001194868 -0.000004041 0.000378152 7 1 -0.000101634 -0.000009276 -0.000021306 8 1 -0.000187834 -0.000006940 0.000082581 9 1 -0.000082231 -0.000000542 0.000023016 10 1 -0.000082171 0.000000557 0.000022979 11 1 -0.000187612 0.000006949 0.000082484 12 1 -0.000101496 0.000009546 -0.000021497 13 6 0.000970317 -0.000000300 -0.000033934 14 6 0.001599617 -0.000000014 -0.000628122 15 6 0.001599705 -0.000000300 -0.000628274 16 1 0.000085972 -0.000000112 0.000085672 17 1 0.000136045 0.000000259 -0.000055479 18 1 0.000136029 -0.000000288 -0.000055484 19 1 -0.000002912 0.000000052 -0.000037140 20 8 0.002080993 -0.000004365 -0.000816888 21 8 0.002081844 0.000004094 -0.000817804 22 1 -0.000051192 0.000002193 0.000047929 23 1 -0.000050923 -0.000002365 0.000047821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081844 RMS 0.000648164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002977922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95741 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843647 0.770336 1.501541 2 6 0 -1.527436 1.420392 0.336228 3 6 0 -2.110230 0.731841 -0.657100 4 6 0 -2.110863 -0.729895 -0.658045 5 6 0 -1.528591 -1.420237 0.334345 6 6 0 -0.844090 -0.772286 1.500410 7 1 0 0.206163 1.139815 1.529446 8 1 0 -1.513989 2.509332 0.350716 9 1 0 -2.605087 1.224860 -1.490250 10 1 0 -2.606219 -1.221406 -1.491789 11 1 0 -1.516095 -2.509206 0.347422 12 1 0 0.205521 -1.142415 1.527431 13 6 0 2.442416 -0.000808 0.397406 14 6 0 0.983078 -0.671550 -1.234949 15 6 0 0.983472 0.672957 -1.234053 16 1 0 3.513001 -0.000952 0.152471 17 1 0 0.495579 -1.448335 -1.782429 18 1 0 0.496447 1.450756 -1.780514 19 1 0 2.190848 -0.001451 1.465062 20 8 0 1.827317 -1.166176 -0.224553 21 8 0 1.827984 1.165743 -0.222987 22 1 0 -1.315943 1.135983 2.436986 23 1 0 -1.316290 -1.139028 2.435471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499364 0.000000 3 C 2.503087 1.341810 0.000000 4 C 2.918962 2.439815 1.461736 0.000000 5 C 2.574898 2.840630 2.439817 1.341809 0.000000 6 C 1.542623 2.574902 2.918966 2.503086 1.499363 7 H 1.113282 2.123172 3.211402 3.694529 3.315344 8 H 2.190403 1.089120 2.128537 3.444771 3.929630 9 H 3.501438 2.129692 1.087239 2.181258 3.388883 10 H 4.004212 3.388881 2.181257 1.087239 2.129691 11 H 3.541126 3.929630 3.444771 2.128535 1.089119 12 H 2.181752 3.315129 3.694282 3.211248 2.123154 13 C 3.551337 4.217023 4.730259 4.730529 4.217541 14 C 3.592261 3.625949 3.445573 3.147808 3.054783 15 C 3.291097 3.054358 3.147592 3.445967 3.626540 16 H 4.625501 5.240229 5.728274 5.728538 5.240716 17 H 4.183358 4.100109 3.579074 2.928129 2.928956 18 H 3.609807 2.928758 2.928082 3.579559 4.100732 19 H 3.131317 4.137818 4.851862 4.852106 4.138321 20 O 3.723376 4.273076 4.392476 3.985916 3.411603 21 O 3.204366 3.411219 3.985757 4.392863 4.273700 22 H 1.109873 2.130446 3.219875 3.700354 3.316712 23 H 2.177450 3.316932 3.700607 3.220028 2.130465 6 7 8 9 10 6 C 0.000000 7 H 2.181744 0.000000 8 H 3.541127 2.494775 0.000000 9 H 4.004216 4.126611 2.495900 0.000000 10 H 3.501437 4.755283 4.301883 2.446266 0.000000 11 H 2.190402 4.204606 5.018539 4.301882 2.495896 12 H 1.113288 2.282231 4.204358 4.754987 4.126477 13 C 3.551468 2.753791 4.685736 5.526554 5.526992 14 C 3.291030 3.395073 4.343695 4.066507 3.640242 15 C 3.592492 2.908451 3.481533 3.639778 4.067053 16 H 4.625597 3.759334 5.622406 6.452298 6.452748 17 H 3.609541 4.213170 4.924611 4.104323 3.123639 18 H 4.183709 3.337181 3.115217 3.123267 4.104918 19 H 3.131499 2.290329 4.612116 5.765301 5.765684 20 O 3.204226 3.319977 5.000462 5.192807 4.611419 21 O 3.723713 2.387886 3.647348 4.611027 5.193313 22 H 2.177455 1.772132 2.505560 4.134365 4.759976 23 H 1.109870 2.886499 4.206640 4.760278 4.134498 11 12 13 14 15 11 H 0.000000 12 H 2.494895 0.000000 13 C 4.686616 2.753892 0.000000 14 C 3.482347 2.908101 2.290010 0.000000 15 C 4.344543 3.395081 2.290008 1.344508 0.000000 16 H 5.623269 3.759372 1.098247 2.962288 2.962283 17 H 3.115853 3.336598 3.261471 1.068075 2.244691 18 H 4.925417 4.213273 3.261467 2.244690 1.068074 19 H 4.612958 2.290679 1.096894 3.032787 3.032788 20 O 3.648190 2.387516 1.457141 1.406519 2.261321 21 O 5.001349 3.320233 1.457140 2.261323 1.406518 22 H 4.206393 2.886736 4.424641 4.694229 4.356401 23 H 2.505446 1.772134 4.424605 4.356331 4.694422 16 17 18 19 20 16 H 0.000000 17 H 3.865694 0.000000 18 H 3.865680 2.899092 0.000000 19 H 1.863058 3.938731 3.938738 0.000000 20 O 2.083609 2.068845 3.322734 2.084115 0.000000 21 O 2.083610 3.322735 2.068843 2.084112 2.331920 22 H 5.461715 5.269134 4.601211 3.812608 4.718454 23 H 5.461627 4.601002 5.269490 3.812584 4.118098 21 22 23 21 O 0.000000 22 H 4.118328 0.000000 23 H 4.718669 2.275012 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): 1.7579674 0.9048252 0.8696859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5170914755 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556368405979E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063445 0.000003346 0.000307604 2 6 -0.001412281 0.000006066 0.000517700 3 6 -0.001052115 0.000002466 0.000321192 4 6 -0.001051684 -0.000002254 0.000320908 5 6 -0.001411039 -0.000005785 0.000517048 6 6 -0.001062172 -0.000003006 0.000306809 7 1 -0.000090526 -0.000007179 -0.000013863 8 1 -0.000153692 -0.000004635 0.000063390 9 1 -0.000084393 -0.000000406 0.000024321 10 1 -0.000084351 0.000000422 0.000024296 11 1 -0.000153514 0.000004647 0.000063311 12 1 -0.000090398 0.000007416 -0.000014051 13 6 0.000923976 -0.000000250 -0.000054281 14 6 0.001393093 -0.000000370 -0.000496414 15 6 0.001393179 0.000000024 -0.000496563 16 1 0.000079571 -0.000000093 0.000068980 17 1 0.000117401 0.000000157 -0.000043005 18 1 0.000117394 -0.000000189 -0.000043016 19 1 0.000007948 0.000000045 -0.000034587 20 8 0.001890081 -0.000003514 -0.000707498 21 8 0.001890750 0.000003239 -0.000708255 22 1 -0.000052019 0.000001639 0.000038034 23 1 -0.000051764 -0.000001784 0.000037943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890750 RMS 0.000576199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002806454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21510 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852493 0.770340 1.503950 2 6 0 -1.539029 1.420423 0.340310 3 6 0 -2.119365 0.731847 -0.654362 4 6 0 -2.119995 -0.729899 -0.655309 5 6 0 -1.540174 -1.420266 0.338422 6 6 0 -0.852925 -0.772288 1.502812 7 1 0 0.197705 1.139172 1.528060 8 1 0 -1.528662 2.509363 0.356552 9 1 0 -2.614047 1.224835 -1.487654 10 1 0 -2.615176 -1.221379 -1.489196 11 1 0 -1.530753 -2.509234 0.353250 12 1 0 0.197079 -1.141750 1.526026 13 6 0 2.450378 -0.000810 0.396837 14 6 0 0.994575 -0.671545 -1.238828 15 6 0 0.994969 0.672949 -1.237933 16 1 0 3.522435 -0.000961 0.158658 17 1 0 0.506875 -1.448285 -1.786215 18 1 0 0.507743 1.450702 -1.784301 19 1 0 2.191983 -0.001448 1.462904 20 8 0 1.839210 -1.166225 -0.228921 21 8 0 1.839881 1.165791 -0.227360 22 1 0 -1.321545 1.136211 2.440876 23 1 0 -1.321867 -1.139272 2.439355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499332 0.000000 3 C 2.502950 1.341753 0.000000 4 C 2.918849 2.439808 1.461746 0.000000 5 C 2.574901 2.840691 2.439810 1.341753 0.000000 6 C 1.542629 2.574904 2.918852 2.502949 1.499331 7 H 1.113344 2.122757 3.209003 3.692190 3.314542 8 H 2.190417 1.089110 2.128483 3.444757 3.929688 9 H 3.501333 2.129642 1.087255 2.181254 3.388852 10 H 4.004112 3.388850 2.181254 1.087255 2.129641 11 H 3.541152 3.929688 3.444757 2.128481 1.089109 12 H 2.181324 3.314321 3.691933 3.208843 2.122739 13 C 3.567818 4.235383 4.745983 4.746250 4.235891 14 C 3.607427 3.645431 3.465218 3.169298 3.077865 15 C 3.307646 3.077454 3.169086 3.465608 3.646011 16 H 4.641628 5.260395 5.746992 5.747253 5.260870 17 H 4.194683 4.115498 3.595999 2.948809 2.950471 18 H 3.622944 2.950283 2.948765 3.596478 4.116112 19 H 3.141047 4.147576 4.858834 4.859077 4.148072 20 O 3.741442 4.292700 4.410668 4.005932 3.436080 21 O 3.225320 3.435712 4.005779 4.411054 4.293317 22 H 1.109821 2.130834 3.221883 3.702196 3.317181 23 H 2.177594 3.317407 3.702455 3.222040 2.130853 6 7 8 9 10 6 C 0.000000 7 H 2.181317 0.000000 8 H 3.541153 2.496037 0.000000 9 H 4.004116 4.124054 2.495830 0.000000 10 H 3.501331 4.752719 4.301829 2.446215 0.000000 11 H 2.190417 4.204595 5.018598 4.301828 2.495826 12 H 1.113350 2.280923 4.204340 4.752412 4.123915 13 C 3.567936 2.766543 4.704822 5.540931 5.541366 14 C 3.307567 3.401378 4.362355 4.084156 3.659960 15 C 3.607646 2.916113 3.504785 3.659500 4.084698 16 H 4.641710 3.772134 5.643976 6.470652 6.471098 17 H 3.622669 4.216034 4.939417 4.120057 3.144346 18 H 4.195023 3.341394 3.138624 3.143977 4.120647 19 H 3.141218 2.298348 4.622920 5.771264 5.771647 20 O 3.225163 3.331123 5.019491 5.208942 4.629567 21 O 3.741771 2.403945 3.673312 4.629180 5.209448 22 H 2.177599 1.772389 2.504566 4.136637 4.762056 23 H 1.109818 2.886324 4.206349 4.762366 4.136774 11 12 13 14 15 11 H 0.000000 12 H 2.496161 0.000000 13 C 4.705687 2.766616 0.000000 14 C 3.505580 2.915735 2.290120 0.000000 15 C 4.363189 3.401357 2.290118 1.344494 0.000000 16 H 5.644821 3.772147 1.098197 2.965253 2.965249 17 H 3.139244 3.340790 3.261610 1.068086 2.244656 18 H 4.940211 4.216110 3.261607 2.244655 1.068086 19 H 4.623753 2.298677 1.096935 3.030211 3.030211 20 O 3.674131 2.403546 1.457152 1.406424 2.261285 21 O 5.020367 3.331352 1.457151 2.261286 1.406424 22 H 4.206093 2.886568 4.438279 4.708782 4.372013 23 H 2.504449 1.772392 4.438221 4.371922 4.708962 16 17 18 19 20 16 H 0.000000 17 H 3.869222 0.000000 18 H 3.869209 2.898988 0.000000 19 H 1.863105 3.935696 3.935701 0.000000 20 O 2.083580 2.068777 3.322697 2.084089 0.000000 21 O 2.083581 3.322699 2.068775 2.084086 2.332017 22 H 5.474105 5.281197 4.614903 3.820416 4.734913 23 H 5.473993 4.614676 5.281544 3.820372 4.136766 21 22 23 21 O 0.000000 22 H 4.137025 0.000000 23 H 4.735117 2.275483 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): 1.7568137 0.8962607 0.8620374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9732513399 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559682591655E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935403 0.000002584 0.000240060 2 6 -0.001217669 0.000004840 0.000412604 3 6 -0.001012064 0.000000811 0.000299733 4 6 -0.001011744 -0.000000594 0.000299535 5 6 -0.001216667 -0.000004573 0.000412082 6 6 -0.000934223 -0.000002262 0.000239331 7 1 -0.000079850 -0.000005494 -0.000009958 8 1 -0.000126367 -0.000002890 0.000048263 9 1 -0.000084986 -0.000000310 0.000024884 10 1 -0.000084962 0.000000327 0.000024871 11 1 -0.000126228 0.000002905 0.000048201 12 1 -0.000079732 0.000005705 -0.000010147 13 6 0.000880511 -0.000000210 -0.000072055 14 6 0.001210296 -0.000000649 -0.000383222 15 6 0.001210375 0.000000282 -0.000383365 16 1 0.000074364 -0.000000073 0.000053136 17 1 0.000100841 0.000000084 -0.000032191 18 1 0.000100839 -0.000000119 -0.000032205 19 1 0.000018139 0.000000036 -0.000031199 20 8 0.001706628 -0.000002599 -0.000603465 21 8 0.001707162 0.000002324 -0.000604109 22 1 -0.000049753 0.000001164 0.000029647 23 1 -0.000049506 -0.000001290 0.000029570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707162 RMS 0.000511569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002624445 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47278 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861233 0.770345 1.506022 2 6 0 -1.550349 1.420449 0.343956 3 6 0 -2.129237 0.731851 -0.651480 4 6 0 -2.129864 -0.729901 -0.652428 5 6 0 -1.551485 -1.420290 0.342062 6 6 0 -0.861654 -0.772290 1.504877 7 1 0 0.189289 1.138590 1.526788 8 1 0 -1.542353 2.509379 0.361540 9 1 0 -2.624142 1.224813 -1.484676 10 1 0 -2.625269 -1.221356 -1.486218 11 1 0 -1.544430 -2.509248 0.358232 12 1 0 0.188679 -1.141145 1.524732 13 6 0 2.458948 -0.000812 0.396033 14 6 0 1.005840 -0.671542 -1.242160 15 6 0 1.006235 0.672942 -1.241266 16 1 0 3.532278 -0.000969 0.163883 17 1 0 0.517800 -1.448243 -1.789320 18 1 0 0.518667 1.450655 -1.787408 19 1 0 2.194465 -0.001445 1.460642 20 8 0 1.851309 -1.166270 -0.233097 21 8 0 1.851984 1.165834 -0.231540 22 1 0 -1.327415 1.136392 2.444269 23 1 0 -1.327708 -1.139468 2.442741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499304 0.000000 3 C 2.502824 1.341704 0.000000 4 C 2.918745 2.439800 1.461752 0.000000 5 C 2.574904 2.840740 2.439802 1.341704 0.000000 6 C 1.542636 2.574907 2.918747 2.502823 1.499303 7 H 1.113388 2.122470 3.207156 3.690354 3.313870 8 H 2.190434 1.089101 2.128438 3.444741 3.929728 9 H 3.501237 2.129600 1.087271 2.181250 3.388825 10 H 4.004022 3.388823 2.181250 1.087271 2.129599 11 H 3.541174 3.929728 3.444741 2.128437 1.089101 12 H 2.180931 3.313641 3.690087 3.206991 2.122451 13 C 3.584740 4.254076 4.762932 4.763196 4.254574 14 C 3.621810 3.664191 3.485272 3.191211 3.100048 15 C 3.323329 3.099649 3.191004 3.485659 3.664762 16 H 4.658240 5.280716 5.766679 5.766937 5.281181 17 H 4.205134 4.130073 3.613073 2.969623 2.970777 18 H 3.635055 2.970598 2.969581 3.613547 4.130678 19 H 3.151985 4.158414 4.867564 4.867806 4.158905 20 O 3.759375 4.312237 4.429747 4.026909 3.460397 21 O 3.246087 3.460043 4.026762 4.430132 4.312848 22 H 1.109785 2.131127 3.223388 3.703580 3.317544 23 H 2.177712 3.317777 3.703848 3.223550 2.131147 6 7 8 9 10 6 C 0.000000 7 H 2.180923 0.000000 8 H 3.541176 2.497088 0.000000 9 H 4.004024 4.122104 2.495774 0.000000 10 H 3.501235 4.750714 4.301779 2.446170 0.000000 11 H 2.190434 4.204525 5.018629 4.301778 2.495771 12 H 1.113394 2.279736 4.204261 4.750395 4.121960 13 C 3.584844 2.779963 4.723628 5.556710 5.557144 14 C 3.323236 3.407405 4.379887 4.102651 3.680599 15 C 3.622017 2.923415 3.526584 3.680142 4.103192 16 H 4.658308 3.785720 5.665051 6.490130 6.490574 17 H 3.634769 4.218555 4.953101 4.136404 3.165790 18 H 4.205462 3.345111 3.160171 3.165423 4.136991 19 H 3.152146 2.307550 4.634229 5.779064 5.779446 20 O 3.245912 3.342437 5.037950 5.226221 4.648989 21 O 3.759694 2.420127 3.698430 4.648605 5.226727 22 H 2.177718 1.772616 2.503807 4.138348 4.763625 23 H 1.109781 2.886140 4.206133 4.763945 4.138488 11 12 13 14 15 11 H 0.000000 12 H 2.497217 0.000000 13 C 4.724480 2.780007 0.000000 14 C 3.527363 2.923006 2.290213 0.000000 15 C 4.380709 3.407352 2.290211 1.344484 0.000000 16 H 5.665880 3.785705 1.098149 2.968082 2.968079 17 H 3.160775 3.344484 3.261730 1.068098 2.244629 18 H 4.953884 4.218600 3.261727 2.244628 1.068097 19 H 4.635054 2.307857 1.096970 3.027705 3.027705 20 O 3.699230 2.419696 1.457162 1.406336 2.261251 21 O 5.038817 3.342637 1.457160 2.261252 1.406335 22 H 4.205869 2.886392 4.452532 4.722548 4.386784 23 H 2.503686 1.772618 4.452450 4.386672 4.722714 16 17 18 19 20 16 H 0.000000 17 H 3.872555 0.000000 18 H 3.872544 2.898899 0.000000 19 H 1.863150 3.932771 3.932775 0.000000 20 O 2.083549 2.068717 3.322667 2.084064 0.000000 21 O 2.083549 3.322668 2.068715 2.084062 2.332104 22 H 5.487291 5.292299 4.627512 3.829599 4.751297 23 H 5.487152 4.627265 5.292637 3.829533 4.155355 21 22 23 21 O 0.000000 22 H 4.155646 0.000000 23 H 4.751488 2.275861 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): 1.7560927 0.8877548 0.8543279 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4340095125 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562617054630E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814051 0.000002080 0.000177175 2 6 -0.001054716 0.000003968 0.000326152 3 6 -0.000965097 -0.000000114 0.000276241 4 6 -0.000964883 0.000000334 0.000276118 5 6 -0.001053926 -0.000003712 0.000325746 6 6 -0.000812944 -0.000001775 0.000176491 7 1 -0.000069781 -0.000004187 -0.000008801 8 1 -0.000104781 -0.000001693 0.000036515 9 1 -0.000084227 -0.000000254 0.000024894 10 1 -0.000084220 0.000000272 0.000024892 11 1 -0.000104677 0.000001710 0.000036470 12 1 -0.000069672 0.000004381 -0.000008993 13 6 0.000839244 -0.000000172 -0.000087063 14 6 0.001048517 -0.000000862 -0.000285975 15 6 0.001048591 0.000000478 -0.000286113 16 1 0.000070156 -0.000000058 0.000038519 17 1 0.000086157 0.000000042 -0.000022827 18 1 0.000086158 -0.000000080 -0.000022843 19 1 0.000027307 0.000000030 -0.000027245 20 8 0.001533328 -0.000001813 -0.000506917 21 8 0.001533758 0.000001540 -0.000507472 22 1 -0.000045241 0.000000767 0.000022550 23 1 -0.000044997 -0.000000879 0.000022482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533758 RMS 0.000453778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002395778 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73046 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869775 0.770351 1.507685 2 6 0 -1.561453 1.420472 0.347182 3 6 0 -2.139818 0.731854 -0.648487 4 6 0 -2.140444 -0.729901 -0.649437 5 6 0 -1.562582 -1.420309 0.345284 6 6 0 -0.870183 -0.772292 1.506533 7 1 0 0.181022 1.138065 1.525376 8 1 0 -1.555248 2.509390 0.365778 9 1 0 -2.635357 1.224795 -1.481340 10 1 0 -2.636484 -1.221335 -1.482882 11 1 0 -1.557313 -2.509255 0.362463 12 1 0 0.180429 -1.140596 1.523294 13 6 0 2.468169 -0.000814 0.394975 14 6 0 1.016840 -0.671541 -1.244903 15 6 0 1.017236 0.672936 -1.244011 16 1 0 3.542555 -0.000976 0.167981 17 1 0 0.528297 -1.448209 -1.791685 18 1 0 0.529164 1.450615 -1.789775 19 1 0 2.198478 -0.001442 1.458306 20 8 0 1.863562 -1.166308 -0.237023 21 8 0 1.864240 1.165870 -0.235471 22 1 0 -1.333294 1.136532 2.447168 23 1 0 -1.333556 -1.139625 2.445634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499281 0.000000 3 C 2.502713 1.341662 0.000000 4 C 2.918652 2.439792 1.461756 0.000000 5 C 2.574907 2.840782 2.439793 1.341662 0.000000 6 C 1.542643 2.574910 2.918654 2.502711 1.499280 7 H 1.113418 2.122290 3.205774 3.688945 3.313314 8 H 2.190453 1.089095 2.128401 3.444724 3.929759 9 H 3.501153 2.129566 1.087287 2.181247 3.388802 10 H 4.003943 3.388800 2.181247 1.087287 2.129565 11 H 3.541194 3.929759 3.444724 2.128399 1.089094 12 H 2.180571 3.313074 3.688665 3.205601 2.122270 13 C 3.602039 4.273195 4.781126 4.781389 4.273686 14 C 3.635259 3.682234 3.505670 3.213476 3.121340 15 C 3.337983 3.120952 3.213271 3.506053 3.682797 16 H 4.675297 5.301277 5.787316 5.787571 5.301732 17 H 4.214553 4.143807 3.630208 2.990464 2.989848 18 H 3.645961 2.989678 2.990422 3.630679 4.144404 19 H 3.164218 4.170554 4.878229 4.878471 4.171040 20 O 3.777007 4.331680 4.449649 4.048777 3.484546 21 O 3.266476 3.484205 4.048634 4.450034 4.332286 22 H 1.109760 2.131342 3.224489 3.704595 3.317819 23 H 2.177808 3.318062 3.704873 3.224656 2.131363 6 7 8 9 10 6 C 0.000000 7 H 2.180562 0.000000 8 H 3.541196 2.497966 0.000000 9 H 4.003945 4.120662 2.495729 0.000000 10 H 3.501151 4.749181 4.301734 2.446130 0.000000 11 H 2.190453 4.204417 5.018647 4.301734 2.495726 12 H 1.113425 2.278662 4.204143 4.748847 4.120511 13 C 3.602129 2.793903 4.742348 5.573926 5.574361 14 C 3.337874 3.412875 4.396391 4.121957 3.702118 15 C 3.635454 2.930035 3.547063 3.701662 4.122497 16 H 4.675351 3.799979 5.685830 6.510712 6.511155 17 H 3.645662 4.220463 4.965722 4.153308 3.187894 18 H 4.214871 3.348002 3.179966 3.187526 4.153893 19 H 3.164367 2.317996 4.646327 5.788880 5.789265 20 O 3.266282 3.353674 5.055926 5.244613 4.669647 21 O 3.777316 2.436099 3.722828 4.669264 5.245121 22 H 2.177814 1.772810 2.503235 4.139605 4.764780 23 H 1.109757 2.885948 4.205979 4.765112 4.139751 11 12 13 14 15 11 H 0.000000 12 H 2.498100 0.000000 13 C 4.743189 2.793915 0.000000 14 C 3.547828 2.929593 2.290291 0.000000 15 C 4.397204 3.412788 2.290289 1.344477 0.000000 16 H 5.686646 3.799934 1.098103 2.970713 2.970710 17 H 3.180557 3.347346 3.261831 1.068110 2.244608 18 H 4.966497 4.220476 3.261828 2.244607 1.068109 19 H 4.647146 2.318279 1.096999 3.025334 3.025333 20 O 3.723611 2.435634 1.457171 1.406256 2.261219 21 O 5.056787 3.353842 1.457170 2.261220 1.406255 22 H 4.205704 2.886211 4.467234 4.735361 4.400536 23 H 2.503109 1.772812 4.467125 4.400401 4.735513 16 17 18 19 20 16 H 0.000000 17 H 3.875633 0.000000 18 H 3.875623 2.898825 0.000000 19 H 1.863191 3.930024 3.930027 0.000000 20 O 2.083517 2.068665 3.322641 2.084040 0.000000 21 O 2.083518 3.322643 2.068663 2.084038 2.332178 22 H 5.501139 5.302291 4.638867 3.840085 4.767373 23 H 5.500971 4.638599 5.302619 3.839993 4.173599 21 22 23 21 O 0.000000 22 H 4.173923 0.000000 23 H 4.767550 2.276158 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): 1.7558318 0.8793333 0.8465801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9014708536 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565216224119E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700885 0.000001792 0.000119542 2 6 -0.000918420 0.000003152 0.000255318 3 6 -0.000913489 -0.000000453 0.000252019 4 6 -0.000913359 0.000000671 0.000251955 5 6 -0.000917837 -0.000002905 0.000255023 6 6 -0.000699825 -0.000001505 0.000118883 7 1 -0.000060444 -0.000003212 -0.000009614 8 1 -0.000087843 -0.000000951 0.000027485 9 1 -0.000082382 -0.000000239 0.000024532 10 1 -0.000082392 0.000000256 0.000024543 11 1 -0.000087774 0.000000969 0.000027456 12 1 -0.000060342 0.000003393 -0.000009811 13 6 0.000799488 -0.000000145 -0.000099133 14 6 0.000905415 -0.000001027 -0.000202479 15 6 0.000905467 0.000000636 -0.000202594 16 1 0.000066670 -0.000000048 0.000025433 17 1 0.000073152 0.000000037 -0.000014712 18 1 0.000073156 -0.000000075 -0.000014732 19 1 0.000035193 0.000000027 -0.000023037 20 8 0.001372207 -0.000001224 -0.000419303 21 8 0.001372548 0.000000956 -0.000419789 22 1 -0.000039275 0.000000443 0.000016539 23 1 -0.000039029 -0.000000548 0.000016477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372548 RMS 0.000402378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002110701 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98814 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878024 0.770356 1.508866 2 6 0 -1.572391 1.420492 0.350004 3 6 0 -2.151078 0.731856 -0.645417 4 6 0 -2.151703 -0.729901 -0.646367 5 6 0 -1.573513 -1.420326 0.348103 6 6 0 -0.878419 -0.772293 1.507706 7 1 0 0.173007 1.137592 1.523576 8 1 0 -1.567523 2.509398 0.369354 9 1 0 -2.647671 1.224778 -1.477673 10 1 0 -2.648801 -1.221316 -1.479213 11 1 0 -1.569580 -2.509260 0.366036 12 1 0 0.172433 -1.140097 1.521464 13 6 0 2.478074 -0.000816 0.393653 14 6 0 1.027531 -0.671540 -1.247015 15 6 0 1.027927 0.672931 -1.246124 16 1 0 3.553287 -0.000983 0.170816 17 1 0 0.538299 -1.448181 -1.793245 18 1 0 0.539167 1.450582 -1.791337 19 1 0 2.204171 -0.001439 1.455928 20 8 0 1.875919 -1.166339 -0.240652 21 8 0 1.876600 1.165898 -0.239104 22 1 0 -1.338933 1.136639 2.449575 23 1 0 -1.339158 -1.139749 2.448037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.502616 1.341626 0.000000 4 C 2.918572 2.439784 1.461758 0.000000 5 C 2.574911 2.840818 2.439785 1.341626 0.000000 6 C 1.542650 2.574913 2.918573 2.502614 1.499260 7 H 1.113438 2.122197 3.204766 3.687880 3.312856 8 H 2.190472 1.089089 2.128368 3.444708 3.929786 9 H 3.501081 2.129538 1.087302 2.181244 3.388783 10 H 4.003876 3.388781 2.181244 1.087303 2.129538 11 H 3.541214 3.929785 3.444708 2.128367 1.089089 12 H 2.180241 3.312604 3.687586 3.204584 2.122177 13 C 3.619640 4.292818 4.800575 4.800837 4.293302 14 C 3.647613 3.699549 3.526329 3.236002 3.141737 15 C 3.351435 3.141358 3.235799 3.526711 3.700105 16 H 4.692745 5.322150 5.808879 5.809132 5.322598 17 H 4.222774 4.156659 3.647303 3.011207 3.007641 18 H 3.655473 3.007478 3.011165 3.647772 4.157251 19 H 3.177797 4.184182 4.890968 4.891210 4.184664 20 O 3.794180 4.351024 4.470311 4.071464 3.508521 21 O 3.286305 3.508191 4.071323 4.470697 4.351626 22 H 1.109745 2.131496 3.225276 3.705324 3.318024 23 H 2.177886 3.318278 3.705614 3.225452 2.131517 6 7 8 9 10 6 C 0.000000 7 H 2.180231 0.000000 8 H 3.541216 2.498706 0.000000 9 H 4.003877 4.119627 2.495691 0.000000 10 H 3.501079 4.748030 4.301696 2.446095 0.000000 11 H 2.190472 4.204288 5.018660 4.301696 2.495688 12 H 1.113445 2.277690 4.204001 4.747678 4.119469 13 C 3.619714 2.808207 4.761157 5.592602 5.593039 14 C 3.351310 3.417505 4.411952 4.142021 3.724457 15 C 3.647795 2.935650 3.566335 3.724000 4.142563 16 H 4.692783 3.814787 5.706499 6.532373 6.532818 17 H 3.655160 4.221488 4.977324 4.170696 3.210559 18 H 4.223080 3.349730 3.198097 3.210189 4.171282 19 H 3.177932 2.329719 4.659466 5.800862 5.801248 20 O 3.286092 3.364596 5.073504 5.264079 4.691497 21 O 3.794477 2.451545 3.746624 4.691113 5.264590 22 H 2.177892 1.772975 2.502807 4.140512 4.765614 23 H 1.109742 2.885750 4.205871 4.765962 4.140665 11 12 13 14 15 11 H 0.000000 12 H 2.498846 0.000000 13 C 4.761990 2.808184 0.000000 14 C 3.567090 2.935168 2.290357 0.000000 15 C 4.412759 3.417380 2.290355 1.344471 0.000000 16 H 5.707305 3.814709 1.098062 2.973103 2.973100 17 H 3.198677 3.349041 3.261919 1.068123 2.244592 18 H 4.978094 4.221465 3.261916 2.244591 1.068122 19 H 4.660281 2.329977 1.097020 3.023147 3.023146 20 O 3.747395 2.451042 1.457181 1.406184 2.261189 21 O 5.074361 3.364729 1.457180 2.261191 1.406183 22 H 4.205582 2.886026 4.482205 4.747046 4.413077 23 H 2.502675 1.772977 4.482067 4.412918 4.747181 16 17 18 19 20 16 H 0.000000 17 H 3.878411 0.000000 18 H 3.878403 2.898763 0.000000 19 H 1.863231 3.927508 3.927510 0.000000 20 O 2.083489 2.068624 3.322620 2.084017 0.000000 21 O 2.083489 3.322621 2.068622 2.084014 2.332238 22 H 5.515501 5.311010 4.648781 3.851772 4.782918 23 H 5.515301 4.648489 5.311329 3.851650 4.191238 21 22 23 21 O 0.000000 22 H 4.191600 0.000000 23 H 4.783078 2.276388 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): 1.7560604 0.8710235 0.8388183 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3779114421 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567520593331E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596922 0.000001678 0.000067534 2 6 -0.000804018 0.000002246 0.000197296 3 6 -0.000859518 -0.000000342 0.000228196 4 6 -0.000859521 0.000000552 0.000228219 5 6 -0.000803580 -0.000002008 0.000197082 6 6 -0.000595908 -0.000001417 0.000066897 7 1 -0.000051932 -0.000002512 -0.000011689 8 1 -0.000074542 -0.000000543 0.000020577 9 1 -0.000079747 -0.000000267 0.000023978 10 1 -0.000079765 0.000000285 0.000023995 11 1 -0.000074494 0.000000564 0.000020558 12 1 -0.000051841 0.000002685 -0.000011898 13 6 0.000760652 -0.000000113 -0.000108205 14 6 0.000778976 -0.000001141 -0.000130867 15 6 0.000779034 0.000000747 -0.000130992 16 1 0.000063587 -0.000000033 0.000014090 17 1 0.000061671 0.000000068 -0.000007685 18 1 0.000061676 -0.000000108 -0.000007704 19 1 0.000041645 0.000000017 -0.000018913 20 8 0.001224540 -0.000000809 -0.000341400 21 8 0.001224833 0.000000546 -0.000341838 22 1 -0.000032539 0.000000177 0.000011413 23 1 -0.000032287 -0.000000275 0.000011355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224833 RMS 0.000356949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812488 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24581 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885888 0.770361 1.509497 2 6 0 -1.583199 1.420510 0.352433 3 6 0 -2.162981 0.731858 -0.642298 4 6 0 -2.163606 -0.729900 -0.643248 5 6 0 -1.584316 -1.420341 0.350529 6 6 0 -0.886269 -0.772295 1.508327 7 1 0 0.165347 1.137163 1.521160 8 1 0 -1.579327 2.509406 0.372345 9 1 0 -2.661061 1.224765 -1.473694 10 1 0 -2.662196 -1.221299 -1.475230 11 1 0 -1.581378 -2.509264 0.369025 12 1 0 0.164794 -1.139641 1.519013 13 6 0 2.488674 -0.000817 0.392061 14 6 0 1.037862 -0.671541 -1.248446 15 6 0 1.038259 0.672926 -1.247558 16 1 0 3.564483 -0.000988 0.172294 17 1 0 0.547732 -1.448159 -1.793931 18 1 0 0.548600 1.450552 -1.792026 19 1 0 2.211641 -0.001437 1.453540 20 8 0 1.888333 -1.166364 -0.243943 21 8 0 1.889016 1.165920 -0.242400 22 1 0 -1.344097 1.136719 2.451486 23 1 0 -1.344281 -1.139847 2.449943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499244 0.000000 3 C 2.502533 1.341595 0.000000 4 C 2.918502 2.439777 1.461758 0.000000 5 C 2.574914 2.840851 2.439778 1.341595 0.000000 6 C 1.542657 2.574917 2.918503 2.502531 1.499243 7 H 1.113452 2.122174 3.204049 3.687086 3.312480 8 H 2.190490 1.089085 2.128339 3.444693 3.929810 9 H 3.501022 2.129517 1.087318 2.181242 3.388769 10 H 4.003821 3.388767 2.181242 1.087318 2.129517 11 H 3.541232 3.929809 3.444693 2.128338 1.089084 12 H 2.179939 3.312214 3.686775 3.203857 2.122153 13 C 3.637451 4.312992 4.821266 4.821528 4.313470 14 C 3.658709 3.716107 3.547159 3.258691 3.161209 15 C 3.363508 3.160838 3.258489 3.547541 3.716658 16 H 4.710509 5.343383 5.831334 5.831588 5.343825 17 H 4.229625 4.168573 3.664245 3.031718 3.024088 18 H 3.663396 3.023933 3.031677 3.664713 4.169161 19 H 3.192725 4.199427 4.905871 4.906115 4.199906 20 O 3.810742 4.370253 4.491667 4.094893 3.532307 21 O 3.305405 3.531986 4.094754 4.492055 4.370852 22 H 1.109737 2.131604 3.225831 3.705838 3.318174 23 H 2.177948 3.318442 3.706144 3.226016 2.131626 6 7 8 9 10 6 C 0.000000 7 H 2.179929 0.000000 8 H 3.541234 2.499343 0.000000 9 H 4.003821 4.118909 2.495658 0.000000 10 H 3.501020 4.747178 4.301662 2.446064 0.000000 11 H 2.190491 4.204152 5.018671 4.301663 2.495656 12 H 1.113459 2.276805 4.203849 4.746806 4.118742 13 C 3.637509 2.822714 4.780193 5.612742 5.613183 14 C 3.363366 3.421025 4.426631 4.162781 3.747545 15 C 3.658876 2.939947 3.584480 3.747084 4.163327 16 H 4.710530 3.830007 5.727205 6.555085 6.555534 17 H 3.663066 4.221366 4.987930 4.188487 3.233678 18 H 4.229920 3.349969 3.214614 3.233302 4.189076 19 H 3.192847 2.342712 4.673837 5.815110 5.815501 20 O 3.305171 3.374982 5.090752 5.284578 4.714488 21 O 3.811028 2.466172 3.769916 4.714102 5.285094 22 H 2.177955 1.773113 2.502485 4.141158 4.766208 23 H 1.109734 2.885548 4.205794 4.766574 4.141319 11 12 13 14 15 11 H 0.000000 12 H 2.499491 0.000000 13 C 4.781021 2.822652 0.000000 14 C 3.585227 2.939421 2.290413 0.000000 15 C 4.427434 3.420856 2.290411 1.344467 0.000000 16 H 5.728004 3.829892 1.098026 2.975224 2.975221 17 H 3.215187 3.349241 3.261996 1.068137 2.244580 18 H 4.988696 4.221301 3.261993 2.244579 1.068136 19 H 4.674651 2.342943 1.097035 3.021180 3.021178 20 O 3.770676 2.465626 1.457193 1.406121 2.261162 21 O 5.091606 3.375075 1.457191 2.261163 1.406120 22 H 4.205489 2.885840 4.497261 4.757419 4.424212 23 H 2.502346 1.773115 4.497089 4.424025 4.757536 16 17 18 19 20 16 H 0.000000 17 H 3.880867 0.000000 18 H 3.880859 2.898712 0.000000 19 H 1.863270 3.925260 3.925261 0.000000 20 O 2.083467 2.068594 3.322603 2.083994 0.000000 21 O 2.083467 3.322605 2.068592 2.083992 2.332285 22 H 5.530213 5.318287 4.657058 3.864527 4.797722 23 H 5.529977 4.656740 5.318596 3.864372 4.208029 21 22 23 21 O 0.000000 22 H 4.208432 0.000000 23 H 4.797862 2.276566 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): 1.7568092 0.8628549 0.8310692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8658049544 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569567192424E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502784 0.000001719 0.000021351 2 6 -0.000707351 0.000001174 0.000149683 3 6 -0.000805190 0.000000091 0.000205676 4 6 -0.000805257 0.000000110 0.000205741 5 6 -0.000707077 -0.000000945 0.000149564 6 6 -0.000501782 -0.000001485 0.000020714 7 1 -0.000044322 -0.000002033 -0.000014448 8 1 -0.000063991 -0.000000362 0.000015272 9 1 -0.000076550 -0.000000335 0.000023363 10 1 -0.000076588 0.000000352 0.000023395 11 1 -0.000063972 0.000000384 0.000015270 12 1 -0.000044241 0.000002204 -0.000014665 13 6 0.000722251 -0.000000083 -0.000114309 14 6 0.000667566 -0.000001224 -0.000069636 15 6 0.000667638 0.000000833 -0.000069779 16 1 0.000060595 -0.000000022 0.000004594 17 1 0.000051577 0.000000141 -0.000001597 18 1 0.000051579 -0.000000184 -0.000001614 19 1 0.000046623 0.000000010 -0.000015182 20 8 0.001090950 -0.000000476 -0.000273456 21 8 0.001091218 0.000000225 -0.000273864 22 1 -0.000025576 -0.000000048 0.000006995 23 1 -0.000025316 -0.000000045 0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091218 RMS 0.000317077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50347 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893281 0.770367 1.509514 2 6 0 -1.593897 1.420526 0.354473 3 6 0 -2.175486 0.731859 -0.639156 4 6 0 -2.176113 -0.729898 -0.640104 5 6 0 -1.595011 -1.420354 0.352569 6 6 0 -0.893646 -0.772296 1.508334 7 1 0 0.158134 1.136773 1.517930 8 1 0 -1.590770 2.509413 0.374810 9 1 0 -2.675495 1.224752 -1.469422 10 1 0 -2.676638 -1.221284 -1.470952 11 1 0 -1.592819 -2.509268 0.371491 12 1 0 0.157604 -1.139222 1.515741 13 6 0 2.499964 -0.000818 0.390206 14 6 0 1.047775 -0.671543 -1.249152 15 6 0 1.048174 0.672921 -1.248265 16 1 0 3.576133 -0.000992 0.172366 17 1 0 0.556512 -1.448141 -1.793673 18 1 0 0.557381 1.450527 -1.791772 19 1 0 2.220929 -0.001435 1.451171 20 8 0 1.900758 -1.166382 -0.246865 21 8 0 1.901445 1.165936 -0.245327 22 1 0 -1.348578 1.136777 2.452891 23 1 0 -1.348713 -1.139926 2.451342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499230 0.000000 3 C 2.502462 1.341569 0.000000 4 C 2.918443 2.439771 1.461758 0.000000 5 C 2.574918 2.840881 2.439773 1.341569 0.000000 6 C 1.542663 2.574920 2.918443 2.502460 1.499228 7 H 1.113463 2.122206 3.203554 3.686500 3.312172 8 H 2.190508 1.089081 2.128313 3.444678 3.929832 9 H 3.500974 2.129502 1.087334 2.181240 3.388758 10 H 4.003775 3.388756 2.181240 1.087334 2.129501 11 H 3.541250 3.929831 3.444679 2.128312 1.089081 12 H 2.179662 3.311889 3.686168 3.203349 2.122183 13 C 3.655365 4.333728 4.843164 4.843428 4.334203 14 C 3.668384 3.731862 3.568059 3.281433 3.179708 15 C 3.374032 3.179343 3.281230 3.568443 3.732411 16 H 4.728491 5.364987 5.854636 5.854890 5.365425 17 H 4.234940 4.179479 3.680913 3.051857 3.039107 18 H 3.669541 3.038958 3.051814 3.681383 4.180065 19 H 3.208954 4.216351 4.922972 4.923217 4.216830 20 O 3.826555 4.389341 4.513644 4.118985 3.555872 21 O 3.323618 3.555558 4.118846 4.514035 4.389940 22 H 1.109734 2.131678 3.226218 3.706198 3.318282 23 H 2.177998 3.318568 3.706523 3.226414 2.131701 6 7 8 9 10 6 C 0.000000 7 H 2.179651 0.000000 8 H 3.541252 2.499906 0.000000 9 H 4.003776 4.118430 2.495631 0.000000 10 H 3.500971 4.746555 4.301633 2.446037 0.000000 11 H 2.190509 4.204019 5.018682 4.301634 2.495629 12 H 1.113470 2.275997 4.203697 4.746159 4.118252 13 C 3.655404 2.837260 4.799542 5.634325 5.634772 14 C 3.373870 3.423187 4.440456 4.184160 3.771295 15 C 3.668536 2.942645 3.601541 3.770827 4.184713 16 H 4.728493 3.845487 5.748043 6.578812 6.579267 17 H 3.669193 4.219858 4.997536 4.206586 3.257126 18 H 4.235223 3.348427 3.229531 3.256742 4.207182 19 H 3.209061 2.356925 4.689558 5.831669 5.832067 20 O 3.323361 3.384637 5.107711 5.306059 4.738561 21 O 3.826827 2.479729 3.792765 4.738169 5.306583 22 H 2.178006 1.773227 2.502240 4.141616 4.766628 23 H 1.109731 2.885344 4.205741 4.767017 4.141787 11 12 13 14 15 11 H 0.000000 12 H 2.500063 0.000000 13 C 4.800369 2.837154 0.000000 14 C 3.602285 2.942067 2.290462 0.000000 15 C 4.441258 3.422967 2.290460 1.344464 0.000000 16 H 5.748840 3.845331 1.097995 2.977069 2.977067 17 H 3.230100 3.347653 3.262066 1.068152 2.244572 18 H 4.998303 4.219747 3.262064 2.244571 1.068151 19 H 4.690375 2.357126 1.097045 3.019450 3.019448 20 O 3.793520 2.479134 1.457205 1.406067 2.261136 21 O 5.108568 3.384685 1.457204 2.261137 1.406066 22 H 4.205416 2.885655 4.512213 4.766303 4.433749 23 H 2.502092 1.773229 4.512002 4.433531 4.766400 16 17 18 19 20 16 H 0.000000 17 H 3.882996 0.000000 18 H 3.882989 2.898668 0.000000 19 H 1.863309 3.923297 3.923297 0.000000 20 O 2.083451 2.068574 3.322591 2.083972 0.000000 21 O 2.083451 3.322592 2.068572 2.083970 2.332318 22 H 5.545096 5.323952 4.663505 3.878189 4.811591 23 H 5.544819 4.663156 5.324252 3.877996 4.223753 21 22 23 21 O 0.000000 22 H 4.224202 0.000000 23 H 4.811710 2.276704 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): 1.7581072 0.8548593 0.8233626 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3677943438 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571389830765E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418670 0.000001903 -0.000019007 2 6 -0.000624905 -0.000000091 0.000110438 3 6 -0.000752059 0.000000780 0.000185124 4 6 -0.000752219 -0.000000592 0.000185244 5 6 -0.000624776 0.000000308 0.000110406 6 6 -0.000417683 -0.000001698 -0.000019649 7 1 -0.000037672 -0.000001737 -0.000017416 8 1 -0.000055480 -0.000000325 0.000011164 9 1 -0.000073032 -0.000000447 0.000022820 10 1 -0.000073081 0.000000465 0.000022865 11 1 -0.000055485 0.000000346 0.000011175 12 1 -0.000037604 0.000001907 -0.000017646 13 6 0.000683959 -0.000000066 -0.000117611 14 6 0.000569849 -0.000001266 -0.000017614 15 6 0.000569909 0.000000886 -0.000017737 16 1 0.000057429 -0.000000018 -0.000003067 17 1 0.000042762 0.000000264 0.000003670 18 1 0.000042769 -0.000000304 0.000003650 19 1 0.000050185 0.000000011 -0.000012087 20 8 0.000971443 -0.000000130 -0.000215241 21 8 0.000971679 -0.000000105 -0.000215635 22 1 -0.000018797 -0.000000253 0.000003111 23 1 -0.000018523 0.000000162 0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971679 RMS 0.000282334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688894 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76113 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900122 0.770372 1.508867 2 6 0 -1.604482 1.420541 0.356127 3 6 0 -2.188549 0.731861 -0.636008 4 6 0 -2.189180 -0.729896 -0.636953 5 6 0 -1.605595 -1.420365 0.354223 6 6 0 -0.900469 -0.772296 1.507675 7 1 0 0.151454 1.136418 1.513732 8 1 0 -1.601919 2.509420 0.376791 9 1 0 -2.690933 1.224742 -1.464867 10 1 0 -2.692090 -1.221270 -1.466388 11 1 0 -1.603972 -2.509271 0.373475 12 1 0 0.150948 -1.138834 1.511493 13 6 0 2.511909 -0.000819 0.388104 14 6 0 1.057211 -0.671544 -1.249090 15 6 0 1.057611 0.672916 -1.248206 16 1 0 3.588208 -0.000996 0.171036 17 1 0 0.564560 -1.448126 -1.792413 18 1 0 0.565431 1.450503 -1.790516 19 1 0 2.232010 -0.001433 1.448848 20 8 0 1.913151 -1.166395 -0.249398 21 8 0 1.913841 1.165946 -0.247865 22 1 0 -1.352205 1.136819 2.453773 23 1 0 -1.352283 -1.139992 2.452220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499217 0.000000 3 C 2.502402 1.341547 0.000000 4 C 2.918393 2.439767 1.461757 0.000000 5 C 2.574922 2.840907 2.439768 1.341547 0.000000 6 C 1.542669 2.574924 2.918393 2.502399 1.499216 7 H 1.113474 2.122282 3.203226 3.686073 3.311921 8 H 2.190526 1.089077 2.128288 3.444665 3.929851 9 H 3.500936 2.129492 1.087349 2.181240 3.388751 10 H 4.003739 3.388749 2.181239 1.087350 2.129491 11 H 3.541267 3.929850 3.444666 2.128287 1.089077 12 H 2.179409 3.311617 3.685717 3.203006 2.122258 13 C 3.673254 4.354992 4.866202 4.866470 4.355467 14 C 3.676493 3.746753 3.588924 3.304114 3.197168 15 C 3.382848 3.196806 3.303909 3.589312 3.747301 16 H 4.746567 5.386933 5.878717 5.878975 5.387370 17 H 4.238570 4.189299 3.697192 3.071486 3.052604 18 H 3.673738 3.052458 3.071440 3.697665 4.189886 19 H 3.226381 4.234940 4.942234 4.942483 4.235420 20 O 3.841492 4.408247 4.536164 4.143651 3.579166 21 O 3.340803 3.578857 4.143511 4.536560 4.408848 22 H 1.109735 2.131727 3.226486 3.706446 3.318359 23 H 2.178039 3.318665 3.706795 3.226696 2.131753 6 7 8 9 10 6 C 0.000000 7 H 2.179396 0.000000 8 H 3.541270 2.500416 0.000000 9 H 4.003739 4.118132 2.495607 0.000000 10 H 3.500933 4.746109 4.301607 2.446012 0.000000 11 H 2.190526 4.203897 5.018692 4.301608 2.495605 12 H 1.113482 2.275254 4.203552 4.745682 4.117941 13 C 3.673273 2.851683 4.819233 5.657302 5.657760 14 C 3.382664 3.423786 4.453425 4.206072 3.795613 15 C 3.676628 2.943510 3.617521 3.795133 4.206637 16 H 4.746549 3.861065 5.769050 6.603500 6.603966 17 H 3.673369 4.216766 5.006121 4.224896 3.280781 18 H 4.238840 3.344859 3.242828 3.280384 4.225503 19 H 3.226471 2.372262 4.706665 5.850522 5.850928 20 O 3.340520 3.393398 5.124397 5.328460 4.763646 21 O 3.841749 2.492007 3.815191 4.763244 5.328996 22 H 2.178047 1.773321 2.502048 4.141940 4.766922 23 H 1.109731 2.885139 4.205702 4.767339 4.142123 11 12 13 14 15 11 H 0.000000 12 H 2.500585 0.000000 13 C 4.820064 2.851529 0.000000 14 C 3.618267 2.942872 2.290507 0.000000 15 C 4.454232 3.423509 2.290505 1.344461 0.000000 16 H 5.769849 3.860862 1.097970 2.978647 2.978645 17 H 3.243399 3.344030 3.262134 1.068169 2.244567 18 H 5.006893 4.216602 3.262131 2.244566 1.068168 19 H 4.707487 2.372430 1.097051 3.017958 3.017956 20 O 3.815945 2.491356 1.457219 1.406021 2.261113 21 O 5.125260 3.393397 1.457217 2.261114 1.406019 22 H 4.205353 2.885473 4.526873 4.773538 4.441516 23 H 2.501890 1.773322 4.526618 4.441262 4.773613 16 17 18 19 20 16 H 0.000000 17 H 3.884812 0.000000 18 H 3.884806 2.898630 0.000000 19 H 1.863351 3.921617 3.921617 0.000000 20 O 2.083443 2.068566 3.322582 2.083950 0.000000 21 O 2.083443 3.322583 2.068564 2.083947 2.332341 22 H 5.559963 5.327854 4.667946 3.892568 4.824362 23 H 5.559637 4.667564 5.328143 3.892330 4.238218 21 22 23 21 O 0.000000 22 H 4.238720 0.000000 23 H 4.824455 2.276811 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): 1.7599794 0.8470699 0.8157308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8865940486 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573019152353E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344484 0.000002214 -0.000053678 2 6 -0.000554000 -0.000001564 0.000078000 3 6 -0.000701191 0.000001669 0.000166959 4 6 -0.000701439 -0.000001497 0.000167133 5 6 -0.000554005 0.000001770 0.000078055 6 6 -0.000343499 -0.000002046 -0.000054336 7 1 -0.000032004 -0.000001573 -0.000020275 8 1 -0.000048479 -0.000000378 0.000007946 9 1 -0.000069330 -0.000000603 0.000022427 10 1 -0.000069390 0.000000621 0.000022485 11 1 -0.000048506 0.000000399 0.000007971 12 1 -0.000031953 0.000001746 -0.000020518 13 6 0.000645709 -0.000000047 -0.000118452 14 6 0.000484700 -0.000001282 0.000026161 15 6 0.000484762 0.000000915 0.000026041 16 1 0.000053921 -0.000000013 -0.000008987 17 1 0.000035164 0.000000435 0.000008188 18 1 0.000035171 -0.000000474 0.000008167 19 1 0.000052457 0.000000010 -0.000009785 20 8 0.000865409 0.000000324 -0.000166156 21 8 0.000865627 -0.000000536 -0.000166538 22 1 -0.000012464 -0.000000455 -0.000000363 23 1 -0.000012174 0.000000366 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865627 RMS 0.000252264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002208896 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01877 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906341 0.770376 1.507516 2 6 0 -1.614937 1.420555 0.357395 3 6 0 -2.202117 0.731863 -0.632868 4 6 0 -2.202754 -0.729894 -0.633810 5 6 0 -1.616052 -1.420374 0.355492 6 6 0 -0.906669 -0.772297 1.506311 7 1 0 0.145374 1.136093 1.508457 8 1 0 -1.612805 2.509426 0.378316 9 1 0 -2.707325 1.224732 -1.460036 10 1 0 -2.708501 -1.221257 -1.461545 11 1 0 -1.614868 -2.509273 0.375007 12 1 0 0.144895 -1.138474 1.506160 13 6 0 2.524448 -0.000820 0.385780 14 6 0 1.066116 -0.671546 -1.248238 15 6 0 1.066517 0.672911 -1.247356 16 1 0 3.600655 -0.000998 0.168356 17 1 0 0.571810 -1.448113 -1.790113 18 1 0 0.572683 1.450481 -1.788221 19 1 0 2.244793 -0.001431 1.446592 20 8 0 1.925464 -1.166403 -0.251530 21 8 0 1.926157 1.165951 -0.250003 22 1 0 -1.354845 1.136846 2.454121 23 1 0 -1.354858 -1.140047 2.452563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499206 0.000000 3 C 2.502352 1.341528 0.000000 4 C 2.918351 2.439763 1.461757 0.000000 5 C 2.574925 2.840930 2.439765 1.341528 0.000000 6 C 1.542674 2.574927 2.918351 2.502349 1.499205 7 H 1.113487 2.122394 3.203028 3.685773 3.311718 8 H 2.190543 1.089075 2.128266 3.444653 3.929868 9 H 3.500907 2.129487 1.087365 2.181240 3.388747 10 H 4.003712 3.388745 2.181239 1.087365 2.129487 11 H 3.541284 3.929867 3.444653 2.128265 1.089074 12 H 2.179176 3.311390 3.685386 3.202790 2.122368 13 C 3.690982 4.376713 4.890284 4.890557 4.377190 14 C 3.682921 3.760717 3.609651 3.326625 3.213521 15 C 3.389836 3.213159 3.326415 3.610046 3.761268 16 H 4.764596 5.409154 5.903491 5.903754 5.409592 17 H 4.240400 4.197965 3.712975 3.090482 3.064496 18 H 3.675859 3.064351 3.090431 3.713455 4.198557 19 H 3.244849 4.255104 4.963556 4.963810 4.255588 20 O 3.855448 4.426916 4.559140 4.168796 3.602126 21 O 3.356844 3.601820 4.168653 4.559544 4.427522 22 H 1.109737 2.131759 3.226668 3.706614 3.318411 23 H 2.178072 3.318742 3.706991 3.226895 2.131787 6 7 8 9 10 6 C 0.000000 7 H 2.179163 0.000000 8 H 3.541286 2.500890 0.000000 9 H 4.003711 4.117973 2.495587 0.000000 10 H 3.500905 4.745799 4.301585 2.445989 0.000000 11 H 2.190543 4.203791 5.018701 4.301586 2.495585 12 H 1.113496 2.274568 4.203417 4.745338 4.117766 13 C 3.690979 2.865828 4.839241 5.681590 5.682062 14 C 3.389627 3.422674 4.465521 4.228426 3.820394 15 C 3.683038 2.942371 3.632404 3.819898 4.229007 16 H 4.764556 3.876573 5.790205 6.629079 6.629559 17 H 3.675465 4.211952 5.013656 4.243322 3.304521 18 H 4.240657 3.339090 3.254475 3.304107 4.243944 19 H 3.244922 2.388588 4.725111 5.871579 5.871998 20 O 3.356531 3.401142 5.140795 5.351706 4.789653 21 O 3.855690 2.502851 3.837181 4.789237 5.352256 22 H 2.178081 1.773397 2.501896 4.142167 4.767124 23 H 1.109733 2.884934 4.205674 4.767576 4.142365 11 12 13 14 15 11 H 0.000000 12 H 2.501073 0.000000 13 C 4.840081 2.865620 0.000000 14 C 3.633158 2.941662 2.290550 0.000000 15 C 4.466339 3.422331 2.290548 1.344458 0.000000 16 H 5.791012 3.876318 1.097950 2.979976 2.979974 17 H 3.255053 3.338196 3.262202 1.068187 2.244563 18 H 5.014438 4.211727 3.262199 2.244562 1.068187 19 H 4.725945 2.388721 1.097054 3.016694 3.016691 20 O 3.837942 2.502135 1.457234 1.405983 2.261092 21 O 5.141670 3.401085 1.457232 2.261093 1.405981 22 H 4.205296 2.885296 4.541061 4.778995 4.447376 23 H 2.501724 1.773398 4.540754 4.447082 4.779045 16 17 18 19 20 16 H 0.000000 17 H 3.886340 0.000000 18 H 3.886335 2.898595 0.000000 19 H 1.863396 3.920207 3.920206 0.000000 20 O 2.083444 2.068569 3.322577 2.083927 0.000000 21 O 2.083443 3.322578 2.068566 2.083925 2.332355 22 H 5.574620 5.329873 4.670246 3.907453 4.835901 23 H 5.574239 4.669824 5.330150 3.907162 4.251274 21 22 23 21 O 0.000000 22 H 4.251836 0.000000 23 H 4.835964 2.276894 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): 1.7624430 0.8395190 0.8082072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4248012595 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574482561463E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279884 0.000002641 -0.000082892 2 6 -0.000492611 -0.000003247 0.000051177 3 6 -0.000653156 0.000002726 0.000151365 4 6 -0.000653492 -0.000002574 0.000151590 5 6 -0.000492743 0.000003436 0.000051320 6 6 -0.000278896 -0.000002518 -0.000083570 7 1 -0.000027311 -0.000001510 -0.000022809 8 1 -0.000042610 -0.000000491 0.000005399 9 1 -0.000065544 -0.000000800 0.000022228 10 1 -0.000065615 0.000000821 0.000022303 11 1 -0.000042658 0.000000512 0.000005438 12 1 -0.000027282 0.000001687 -0.000023067 13 6 0.000607564 -0.000000028 -0.000117242 14 6 0.000411170 -0.000001275 0.000062398 15 6 0.000411233 0.000000928 0.000062278 16 1 0.000050007 -0.000000008 -0.000013342 17 1 0.000028715 0.000000653 0.000012013 18 1 0.000028722 -0.000000691 0.000011991 19 1 0.000053613 0.000000008 -0.000008318 20 8 0.000771869 0.000000938 -0.000125372 21 8 0.000772081 -0.000001123 -0.000125746 22 1 -0.000006740 -0.000000666 -0.000003521 23 1 -0.000006429 0.000000580 -0.000003618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772081 RMS 0.000226378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003041951 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27642 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911889 0.770381 1.505445 2 6 0 -1.625235 1.420566 0.358280 3 6 0 -2.216130 0.731864 -0.629744 4 6 0 -2.216776 -0.729892 -0.630680 5 6 0 -1.626355 -1.420383 0.356380 6 6 0 -0.912194 -0.772298 1.504224 7 1 0 0.139943 1.135797 1.502051 8 1 0 -1.623430 2.509432 0.379407 9 1 0 -2.724605 1.224723 -1.454934 10 1 0 -2.725805 -1.221244 -1.456427 11 1 0 -1.625510 -2.509275 0.376109 12 1 0 0.139496 -1.138138 1.499685 13 6 0 2.537498 -0.000821 0.383265 14 6 0 1.074449 -0.671548 -1.246588 15 6 0 1.074851 0.672906 -1.245709 16 1 0 3.613401 -0.001000 0.164421 17 1 0 0.578220 -1.448101 -1.786764 18 1 0 0.579095 1.450459 -1.784877 19 1 0 2.259135 -0.001429 1.444419 20 8 0 1.937652 -1.166408 -0.253263 21 8 0 1.938349 1.165953 -0.251741 22 1 0 -1.356415 1.136862 2.453924 23 1 0 -1.356351 -1.140094 2.452361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499197 0.000000 3 C 2.502310 1.341514 0.000000 4 C 2.918317 2.439761 1.461757 0.000000 5 C 2.574929 2.840950 2.439762 1.341514 0.000000 6 C 1.542679 2.574931 2.918316 2.502308 1.499195 7 H 1.113504 2.122536 3.202935 3.685574 3.311559 8 H 2.190559 1.089072 2.128245 3.444642 3.929883 9 H 3.500887 2.129487 1.087380 2.181240 3.388745 10 H 4.003692 3.388743 2.181240 1.087381 2.129487 11 H 3.541299 3.929882 3.444642 2.128244 1.089072 12 H 2.178965 3.311200 3.685152 3.202676 2.122507 13 C 3.708410 4.398785 4.915282 4.915562 4.399267 14 C 3.687598 3.773704 3.630148 3.348866 3.228715 15 C 3.394920 3.228350 3.348649 3.630552 3.774263 16 H 4.782428 5.431550 5.928847 5.929117 5.431992 17 H 4.240368 4.205434 3.728181 3.108754 3.074733 18 H 3.675834 3.074587 3.108697 3.728672 4.206034 19 H 3.264170 4.276693 4.986769 4.987030 4.277183 20 O 3.868344 4.445288 4.582475 4.194312 3.624681 21 O 3.371651 3.624373 4.194164 4.582890 4.445903 22 H 1.109741 2.131777 3.226784 3.706720 3.318443 23 H 2.178099 3.318804 3.707131 3.227032 2.131807 6 7 8 9 10 6 C 0.000000 7 H 2.178950 0.000000 8 H 3.541302 2.501337 0.000000 9 H 4.003691 4.117925 2.495570 0.000000 10 H 3.500884 4.745603 4.301566 2.445969 0.000000 11 H 2.190560 4.203703 5.018709 4.301567 2.495569 12 H 1.113513 2.273936 4.203296 4.745099 4.117700 13 C 3.708383 2.879557 4.859497 5.707072 5.707562 14 C 3.394683 3.419768 4.476723 4.251125 3.845533 15 C 3.687695 2.939133 3.646170 3.845016 4.251728 16 H 4.782362 3.891846 5.811445 6.655451 6.655950 17 H 3.675410 4.205343 5.020122 4.261778 3.328237 18 H 4.240610 3.331030 3.264455 3.327800 4.262422 19 H 3.264222 2.405738 4.744785 5.894689 5.895124 20 O 3.371306 3.407789 5.156877 5.375701 4.816476 21 O 3.868569 2.512162 3.858698 4.816042 5.376272 22 H 2.178108 1.773457 2.501772 4.142322 4.767257 23 H 1.109736 2.884730 4.205652 4.767750 4.142537 11 12 13 14 15 11 H 0.000000 12 H 2.501536 0.000000 13 C 4.860353 2.879288 0.000000 14 C 3.646939 2.938343 2.290592 0.000000 15 C 4.477557 3.419350 2.290590 1.344454 0.000000 16 H 5.812267 3.891534 1.097934 2.981084 2.981082 17 H 3.265047 3.330060 3.262272 1.068207 2.244560 18 H 5.020920 4.205048 3.262269 2.244559 1.068207 19 H 4.745635 2.405834 1.097056 3.015636 3.015633 20 O 3.859472 2.511372 1.457250 1.405952 2.261073 21 O 5.157769 3.407668 1.457249 2.261074 1.405950 22 H 4.205241 2.885125 4.554614 4.782597 4.451246 23 H 2.501585 1.773458 4.554247 4.450905 4.782618 16 17 18 19 20 16 H 0.000000 17 H 3.887615 0.000000 18 H 3.887610 2.898561 0.000000 19 H 1.863446 3.919040 3.919039 0.000000 20 O 2.083452 2.068582 3.322576 2.083903 0.000000 21 O 2.083452 3.322577 2.068579 2.083901 2.332362 22 H 5.588884 5.329941 4.670329 3.922628 4.846111 23 H 5.588439 4.669862 5.330207 3.922276 4.262810 21 22 23 21 O 0.000000 22 H 4.263441 0.000000 23 H 4.846140 2.276958 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): 1.7655037 0.8322350 0.8008241 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9846452003 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575804099687E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224375 0.000003163 -0.000106921 2 6 -0.000439234 -0.000005120 0.000029079 3 6 -0.000608138 0.000003931 0.000138325 4 6 -0.000608562 -0.000003800 0.000138601 5 6 -0.000439486 0.000005294 0.000029318 6 6 -0.000223383 -0.000003091 -0.000107625 7 1 -0.000023545 -0.000001516 -0.000024893 8 1 -0.000037616 -0.000000643 0.000003371 9 1 -0.000061729 -0.000001035 0.000022231 10 1 -0.000061809 0.000001058 0.000022325 11 1 -0.000037686 0.000000664 0.000003426 12 1 -0.000023545 0.000001698 -0.000025165 13 6 0.000569699 -0.000000013 -0.000114416 14 6 0.000348365 -0.000001247 0.000091654 15 6 0.000348429 0.000000926 0.000091539 16 1 0.000045725 -0.000000004 -0.000016348 17 1 0.000023352 0.000000912 0.000015176 18 1 0.000023359 -0.000000947 0.000015154 19 1 0.000053837 0.000000008 -0.000007628 20 8 0.000689610 0.000001716 -0.000091947 21 8 0.000689819 -0.000001871 -0.000092317 22 1 -0.000001711 -0.000000890 -0.000006409 23 1 -0.000001377 0.000000808 -0.000006531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689819 RMS 0.000204162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004190082 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53406 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916736 0.770385 1.502654 2 6 0 -1.635343 1.420577 0.358792 3 6 0 -2.230523 0.731866 -0.626634 4 6 0 -2.231180 -0.729891 -0.627563 5 6 0 -1.636472 -1.420389 0.356897 6 6 0 -0.917017 -0.772299 1.501416 7 1 0 0.135187 1.135526 1.494505 8 1 0 -1.633782 2.509438 0.380085 9 1 0 -2.742690 1.224716 -1.449564 10 1 0 -2.743920 -1.221233 -1.451038 11 1 0 -1.635887 -2.509277 0.376802 12 1 0 0.134773 -1.137826 1.492059 13 6 0 2.550961 -0.000821 0.380597 14 6 0 1.082191 -0.671550 -1.244163 15 6 0 1.082595 0.672900 -1.243287 16 1 0 3.626362 -0.001000 0.159359 17 1 0 0.583781 -1.448088 -1.782390 18 1 0 0.584659 1.450437 -1.780509 19 1 0 2.274846 -0.001426 1.442339 20 8 0 1.949671 -1.166410 -0.254606 21 8 0 1.950372 1.165952 -0.253091 22 1 0 -1.356875 1.136868 2.453182 23 1 0 -1.356724 -1.140136 2.451615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 C 2.502277 1.341502 0.000000 4 C 2.918290 2.439760 1.461757 0.000000 5 C 2.574931 2.840967 2.439761 1.341502 0.000000 6 C 1.542684 2.574934 2.918288 2.502274 1.499187 7 H 1.113525 2.122705 3.202930 3.685464 3.311440 8 H 2.190575 1.089070 2.128225 3.444631 3.929896 9 H 3.500874 2.129491 1.087396 2.181241 3.388746 10 H 4.003678 3.388744 2.181241 1.087396 2.129491 11 H 3.541314 3.929895 3.444632 2.128225 1.089070 12 H 2.178773 3.311046 3.685001 3.202646 2.122673 13 C 3.725412 4.421084 4.941046 4.941336 4.421576 14 C 3.690514 3.785691 3.650342 3.370760 3.242728 15 C 3.398090 3.242354 3.370532 3.650759 3.786261 16 H 4.799918 5.454007 5.954660 5.954941 5.454457 17 H 4.238477 4.211699 3.742764 3.126250 3.083316 18 H 3.673665 3.083165 3.126183 3.743268 4.212312 19 H 3.284133 4.299505 5.011659 5.011928 4.300006 20 O 3.880132 4.463304 4.606070 4.220090 3.646761 21 O 3.385176 3.646448 4.219934 4.606498 4.463933 22 H 1.109746 2.131784 3.226849 3.706776 3.318456 23 H 2.178120 3.318853 3.707227 3.227121 2.131817 6 7 8 9 10 6 C 0.000000 7 H 2.178756 0.000000 8 H 3.541317 2.501763 0.000000 9 H 4.003677 4.117970 2.495557 0.000000 10 H 3.500871 4.745503 4.301548 2.445949 0.000000 11 H 2.190576 4.203636 5.018716 4.301550 2.495555 12 H 1.113535 2.273354 4.203190 4.744949 4.117723 13 C 3.725357 2.892757 4.879905 5.733600 5.734114 14 C 3.397821 3.415062 4.487023 4.274077 3.870927 15 C 3.690588 2.933787 3.658813 3.870382 4.274707 16 H 4.799824 3.906739 5.832678 6.682502 6.683026 17 H 3.673210 4.196945 5.025525 4.280194 3.351843 18 H 4.238704 3.320680 3.272786 3.351376 4.280865 19 H 3.284163 2.423536 4.765522 5.919645 5.920099 20 O 3.384795 3.413305 5.172604 5.400339 4.843992 21 O 3.880339 2.519903 3.879694 4.843535 5.400936 22 H 2.178130 1.773503 2.501671 4.142418 4.767333 23 H 1.109741 2.884527 4.205637 4.767874 4.142654 11 12 13 14 15 11 H 0.000000 12 H 2.501982 0.000000 13 C 4.880785 2.892420 0.000000 14 C 3.659606 2.932904 2.290635 0.000000 15 C 4.487882 3.414559 2.290632 1.344451 0.000000 16 H 5.833524 3.906361 1.097922 2.981999 2.981997 17 H 3.273402 3.319622 3.262345 1.068229 2.244558 18 H 5.026346 4.196570 3.262342 2.244557 1.068228 19 H 4.766395 2.423591 1.097058 3.014761 3.014758 20 O 3.880489 2.519030 1.457268 1.405927 2.261056 21 O 5.173522 3.413113 1.457266 2.261057 1.405925 22 H 4.205184 2.884961 4.567398 4.784327 4.453107 23 H 2.501465 1.773504 4.566964 4.452713 4.784315 16 17 18 19 20 16 H 0.000000 17 H 3.888670 0.000000 18 H 3.888665 2.898526 0.000000 19 H 1.863500 3.918088 3.918085 0.000000 20 O 2.083468 2.068604 3.322579 2.083878 0.000000 21 O 2.083467 3.322580 2.068602 2.083876 2.332362 22 H 5.602590 5.328059 4.668192 3.937882 4.854941 23 H 5.602072 4.667675 5.328312 3.937461 4.272771 21 22 23 21 O 0.000000 22 H 4.273481 0.000000 23 H 4.854931 2.277004 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): 1.7691534 0.8252389 0.7936092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5677136874 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577004343097E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177370 0.000003753 -0.000126046 2 6 -0.000392707 -0.000007145 0.000011046 3 6 -0.000566042 0.000005245 0.000127665 4 6 -0.000566556 -0.000005138 0.000127994 5 6 -0.000393075 0.000007300 0.000011386 6 6 -0.000176370 -0.000003743 -0.000126778 7 1 -0.000020628 -0.000001564 -0.000026456 8 1 -0.000033324 -0.000000821 0.000001758 9 1 -0.000057911 -0.000001299 0.000022411 10 1 -0.000057997 0.000001326 0.000022526 11 1 -0.000033412 0.000000841 0.000001829 12 1 -0.000020661 0.000001755 -0.000026743 13 6 0.000532340 0.000000003 -0.000110386 14 6 0.000295394 -0.000001207 0.000114399 15 6 0.000295459 0.000000921 0.000114288 16 1 0.000041186 -0.000000002 -0.000018231 17 1 0.000018995 0.000001197 0.000017693 18 1 0.000019002 -0.000001229 0.000017671 19 1 0.000053298 0.000000008 -0.000007579 20 8 0.000617318 0.000002623 -0.000064926 21 8 0.000617531 -0.000002744 -0.000065291 22 1 0.000002584 -0.000001125 -0.000009039 23 1 0.000002943 0.000001047 -0.000009192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617531 RMS 0.000185083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005683823 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79171 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920881 0.770389 1.499169 2 6 0 -1.645233 1.420586 0.358950 3 6 0 -2.245226 0.731868 -0.623536 4 6 0 -2.245898 -0.729889 -0.624455 5 6 0 -1.646375 -1.420395 0.357062 6 6 0 -0.921136 -0.772299 1.497912 7 1 0 0.131101 1.135283 1.485862 8 1 0 -1.643845 2.509442 0.380373 9 1 0 -2.761484 1.224709 -1.443932 10 1 0 -2.762753 -1.221222 -1.445379 11 1 0 -1.645984 -2.509279 0.377112 12 1 0 0.130723 -1.137536 1.483322 13 6 0 2.564730 -0.000820 0.377811 14 6 0 1.089350 -0.671552 -1.241010 15 6 0 1.089755 0.672895 -1.240136 16 1 0 3.639446 -0.001000 0.153319 17 1 0 0.588525 -1.448075 -1.777058 18 1 0 0.589406 1.450414 -1.775183 19 1 0 2.291712 -0.001424 1.440356 20 8 0 1.961486 -1.166409 -0.255579 21 8 0 1.962191 1.165949 -0.254071 22 1 0 -1.356238 1.136863 2.451908 23 1 0 -1.355986 -1.140171 2.450336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499181 0.000000 3 C 2.502250 1.341493 0.000000 4 C 2.918268 2.439759 1.461758 0.000000 5 C 2.574934 2.840982 2.439761 1.341493 0.000000 6 C 1.542689 2.574936 2.918266 2.502246 1.499179 7 H 1.113549 2.122897 3.203004 3.685435 3.311359 8 H 2.190591 1.089068 2.128207 3.444622 3.929908 9 H 3.500867 2.129499 1.087411 2.181243 3.388749 10 H 4.003670 3.388747 2.181243 1.087411 2.129499 11 H 3.541328 3.929906 3.444622 2.128206 1.089068 12 H 2.178600 3.310924 3.684923 3.202691 2.122863 13 C 3.741883 4.443483 4.967414 4.967718 4.443988 14 C 3.691721 3.796690 3.670185 3.392259 3.255579 15 C 3.399406 3.255193 3.392017 3.670620 3.797278 16 H 4.816943 5.476407 5.980800 5.981095 5.476870 17 H 4.234803 4.216802 3.756715 3.142966 3.090310 18 H 3.669440 3.090150 3.142887 3.757239 4.217432 19 H 3.304528 4.323319 5.037973 5.038255 4.323833 20 O 3.890806 4.480916 4.629824 4.246021 3.668310 21 O 3.397415 3.667989 4.245856 4.630270 4.481564 22 H 1.109752 2.131781 3.226868 3.706787 3.318452 23 H 2.178135 3.318891 3.707286 3.227168 2.131817 6 7 8 9 10 6 C 0.000000 7 H 2.178581 0.000000 8 H 3.541332 2.502170 0.000000 9 H 4.003669 4.118099 2.495545 0.000000 10 H 3.500864 4.745491 4.301533 2.445932 0.000000 11 H 2.190592 4.203592 5.018723 4.301535 2.495544 12 H 1.113560 2.272820 4.203099 4.744879 4.117827 13 C 3.741800 2.905349 4.900360 5.761009 5.761552 14 C 3.399102 3.408625 4.496439 4.297197 3.896486 15 C 3.691771 2.926412 3.670358 3.895905 4.297863 16 H 4.816819 3.921134 5.853806 6.710103 6.710658 17 H 3.668947 4.186839 5.029904 4.298524 3.375283 18 H 4.235014 3.308136 3.279539 3.374779 4.299230 19 H 3.304535 2.441805 4.787131 5.946201 5.946679 20 O 3.396993 3.417705 5.187941 5.425502 4.872069 21 O 3.890993 2.526103 3.900127 4.871584 5.426131 22 H 2.178147 1.773534 2.501589 4.142463 4.767358 23 H 1.109746 2.884325 4.205626 4.767955 4.142724 11 12 13 14 15 11 H 0.000000 12 H 2.502412 0.000000 13 C 4.901272 2.904939 0.000000 14 C 3.671186 2.925422 2.290678 0.000000 15 C 4.497331 3.408024 2.290676 1.344447 0.000000 16 H 5.854683 3.920684 1.097913 2.982748 2.982746 17 H 3.280187 3.306977 3.262421 1.068252 2.244556 18 H 5.030756 4.186375 3.262418 2.244554 1.068252 19 H 4.788034 2.441817 1.097060 3.014045 3.014041 20 O 3.900953 2.525135 1.457287 1.405908 2.261041 21 O 5.188893 3.417434 1.457285 2.261041 1.405905 22 H 4.205125 2.884805 4.579321 4.784235 4.453014 23 H 2.501362 1.773535 4.578809 4.452562 4.784187 16 17 18 19 20 16 H 0.000000 17 H 3.889538 0.000000 18 H 3.889534 2.898490 0.000000 19 H 1.863559 3.917320 3.917317 0.000000 20 O 2.083489 2.068636 3.322584 2.083851 0.000000 21 O 2.083488 3.322585 2.068633 2.083849 2.332359 22 H 5.615612 5.324299 4.663919 3.953033 4.862390 23 H 5.615011 4.663345 5.324537 3.952532 4.281155 21 22 23 21 O 0.000000 22 H 4.281955 0.000000 23 H 4.862336 2.277035 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): 1.7733694 0.8185413 0.7865830 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1747183596 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578100378415E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138229 0.000004372 -0.000140532 2 6 -0.000352094 -0.000009256 -0.000003439 3 6 -0.000526598 0.000006627 0.000119105 4 6 -0.000527198 -0.000006550 0.000119486 5 6 -0.000352573 0.000009389 -0.000002987 6 6 -0.000137227 -0.000004431 -0.000141292 7 1 -0.000018450 -0.000001633 -0.000027468 8 1 -0.000029605 -0.000001014 0.000000487 9 1 -0.000054098 -0.000001580 0.000022717 10 1 -0.000054192 0.000001612 0.000022857 11 1 -0.000029713 0.000001034 0.000000577 12 1 -0.000018525 0.000001829 -0.000027769 13 6 0.000495677 0.000000014 -0.000105475 14 6 0.000251325 -0.000001158 0.000131047 15 6 0.000251396 0.000000915 0.000130946 16 1 0.000036546 0.000000001 -0.000019199 17 1 0.000015549 0.000001488 0.000019570 18 1 0.000015556 -0.000001516 0.000019548 19 1 0.000052129 0.000000008 -0.000007990 20 8 0.000553729 0.000003591 -0.000043424 21 8 0.000553943 -0.000003673 -0.000043780 22 1 0.000006133 -0.000001361 -0.000011397 23 1 0.000006518 0.000001292 -0.000011586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553943 RMS 0.000168615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007518073 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04937 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924352 0.770392 1.495037 2 6 0 -1.654889 1.420593 0.358781 3 6 0 -2.260175 0.731870 -0.620439 4 6 0 -2.260866 -0.729888 -0.621346 5 6 0 -1.656049 -1.420400 0.356905 6 6 0 -0.924577 -0.772301 1.493757 7 1 0 0.127653 1.135065 1.476202 8 1 0 -1.653606 2.509447 0.380303 9 1 0 -2.780886 1.224702 -1.438040 10 1 0 -2.782202 -1.221213 -1.439457 11 1 0 -1.655790 -2.509280 0.377069 12 1 0 0.127312 -1.137269 1.473556 13 6 0 2.578700 -0.000820 0.374945 14 6 0 1.095961 -0.671553 -1.237201 15 6 0 1.096368 0.672890 -1.236330 16 1 0 3.652568 -0.001000 0.146465 17 1 0 0.592521 -1.448060 -1.770866 18 1 0 0.593406 1.450390 -1.768998 19 1 0 2.309505 -0.001421 1.438466 20 8 0 1.973069 -1.166406 -0.256213 21 8 0 1.973780 1.165945 -0.254712 22 1 0 -1.354559 1.136847 2.450126 23 1 0 -1.354195 -1.140201 2.448549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499174 0.000000 3 C 2.502228 1.341486 0.000000 4 C 2.918251 2.439760 1.461759 0.000000 5 C 2.574936 2.840994 2.439761 1.341486 0.000000 6 C 1.542693 2.574938 2.918249 2.502225 1.499172 7 H 1.113577 2.123113 3.203153 3.685482 3.311317 8 H 2.190606 1.089067 2.128189 3.444612 3.929917 9 H 3.500865 2.129509 1.087426 2.181246 3.388754 10 H 4.003667 3.388751 2.181246 1.087426 2.129510 11 H 3.541341 3.929916 3.444613 2.128188 1.089067 12 H 2.178447 3.310834 3.684914 3.202806 2.123076 13 C 3.757758 4.465865 4.994230 4.994550 4.466389 14 C 3.691340 3.806758 3.689666 3.413351 3.267339 15 C 3.398997 3.266933 3.413090 3.690124 3.807369 16 H 4.833413 5.498645 6.007144 6.007455 5.499127 17 H 4.229486 4.220832 3.770074 3.158953 3.095843 18 H 3.663319 3.095668 3.158858 3.770621 4.221486 19 H 3.325165 4.347903 5.065450 5.065746 4.348436 20 O 3.900399 4.498095 4.653652 4.272011 3.689299 21 O 3.408408 3.688964 4.271832 4.654119 4.498768 22 H 1.109758 2.131768 3.226843 3.706755 3.318431 23 H 2.178145 3.318918 3.707309 3.227176 2.131808 6 7 8 9 10 6 C 0.000000 7 H 2.178426 0.000000 8 H 3.541346 2.502560 0.000000 9 H 4.003666 4.118305 2.495536 0.000000 10 H 3.500862 4.745563 4.301520 2.445916 0.000000 11 H 2.190607 4.203571 5.018728 4.301522 2.495534 12 H 1.113589 2.272336 4.203024 4.744884 4.118005 13 C 3.757642 2.917299 4.920760 5.789126 5.789705 14 C 3.398655 3.400594 4.505019 4.320424 3.922140 15 C 3.691364 2.917164 3.680870 3.921516 4.321133 16 H 4.833255 3.934955 5.874735 6.738125 6.738719 17 H 3.662786 4.175175 5.033336 4.316747 3.398536 18 H 4.229680 3.293581 3.284838 3.397987 4.317498 19 H 3.325146 2.460387 4.809409 5.974090 5.974597 20 O 3.407942 3.421052 5.202867 5.451074 4.900579 21 O 3.900565 2.530850 3.919971 4.900057 5.451743 22 H 2.178158 1.773551 2.501525 4.142459 4.767333 23 H 1.109752 2.884123 4.205618 4.767997 4.142748 11 12 13 14 15 11 H 0.000000 12 H 2.502828 0.000000 13 C 4.921715 2.916807 0.000000 14 C 3.681744 2.916054 2.290723 0.000000 15 C 4.505955 3.399886 2.290720 1.344443 0.000000 16 H 5.875654 3.934426 1.097905 2.983356 2.983355 17 H 3.285531 3.292307 3.262501 1.068276 2.244553 18 H 5.034230 4.174611 3.262498 2.244551 1.068276 19 H 4.810351 2.460355 1.097062 3.013463 3.013458 20 O 3.920838 2.529776 1.457306 1.405894 2.261027 21 O 5.203864 3.420694 1.457304 2.261028 1.405890 22 H 4.205062 2.884656 4.590337 4.782441 4.451096 23 H 2.501273 1.773551 4.589737 4.450578 4.782352 16 17 18 19 20 16 H 0.000000 17 H 3.890248 0.000000 18 H 3.890245 2.898451 0.000000 19 H 1.863622 3.916709 3.916705 0.000000 20 O 2.083516 2.068675 3.322591 2.083823 0.000000 21 O 2.083515 3.322592 2.068672 2.083821 2.332352 22 H 5.627866 5.318801 4.657669 3.967931 4.868507 23 H 5.627170 4.657032 5.319024 3.967339 4.288019 21 22 23 21 O 0.000000 22 H 4.288920 0.000000 23 H 4.868403 2.277049 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): 1.7781148 0.8121397 0.7797562 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8053488874 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579105898303E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106296 0.000004980 -0.000150628 2 6 -0.000316587 -0.000011379 -0.000014782 3 6 -0.000489428 0.000008031 0.000112295 4 6 -0.000490123 -0.000007986 0.000112731 5 6 -0.000317173 0.000011484 -0.000014211 6 6 -0.000105304 -0.000005114 -0.000151411 7 1 -0.000016893 -0.000001699 -0.000027925 8 1 -0.000026369 -0.000001211 -0.000000498 9 1 -0.000050295 -0.000001866 0.000023082 10 1 -0.000050390 0.000001905 0.000023247 11 1 -0.000026495 0.000001229 -0.000000387 12 1 -0.000017015 0.000001905 -0.000028235 13 6 0.000459854 0.000000027 -0.000099926 14 6 0.000215196 -0.000001099 0.000141994 15 6 0.000215271 0.000000908 0.000141907 16 1 0.000031967 0.000000002 -0.000019436 17 1 0.000012904 0.000001763 0.000020812 18 1 0.000012912 -0.000001785 0.000020793 19 1 0.000050433 0.000000009 -0.000008665 20 8 0.000497662 0.000004537 -0.000026646 21 8 0.000497876 -0.000004579 -0.000026984 22 1 0.000008941 -0.000001592 -0.000013448 23 1 0.000009351 0.000001532 -0.000013679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497876 RMS 0.000154248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009633478 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30704 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927201 0.770394 1.490319 2 6 0 -1.664304 1.420599 0.358323 3 6 0 -2.275312 0.731872 -0.617328 4 6 0 -2.276025 -0.729888 -0.618220 5 6 0 -1.665489 -1.420404 0.356461 6 6 0 -0.927395 -0.772302 1.489015 7 1 0 0.124782 1.134873 1.465638 8 1 0 -1.663065 2.509450 0.379910 9 1 0 -2.800793 1.224697 -1.431896 10 1 0 -2.802166 -1.221204 -1.433274 11 1 0 -1.665305 -2.509281 0.376712 12 1 0 0.124482 -1.137026 1.462872 13 6 0 2.592777 -0.000819 0.372030 14 6 0 1.102085 -0.671553 -1.232828 15 6 0 1.102495 0.672885 -1.231960 16 1 0 3.665653 -0.000999 0.138964 17 1 0 0.595875 -1.448043 -1.763943 18 1 0 0.596764 1.450366 -1.762080 19 1 0 2.328002 -0.001418 1.436663 20 8 0 1.984411 -1.166402 -0.256544 21 8 0 1.985127 1.165940 -0.255050 22 1 0 -1.351936 1.136820 2.447875 23 1 0 -1.351445 -1.140225 2.446293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499168 0.000000 3 C 2.502212 1.341481 0.000000 4 C 2.918238 2.439761 1.461760 0.000000 5 C 2.574937 2.841004 2.439763 1.341481 0.000000 6 C 1.542697 2.574940 2.918236 2.502208 1.499166 7 H 1.113607 2.123351 3.203375 3.685604 3.311312 8 H 2.190621 1.089066 2.128172 3.444604 3.929925 9 H 3.500868 2.129522 1.087441 2.181250 3.388760 10 H 4.003668 3.388757 2.181249 1.087441 2.129522 11 H 3.541354 3.929924 3.444604 2.128171 1.089065 12 H 2.178312 3.310775 3.684973 3.202990 2.123310 13 C 3.773007 4.488136 5.021350 5.021691 4.488685 14 C 3.689545 3.815989 3.708807 3.434061 3.278122 15 C 3.397054 3.277691 3.433778 3.709292 3.816631 16 H 4.849280 5.520644 6.033584 6.033917 5.521149 17 H 4.222729 4.223923 3.782918 3.174309 3.100103 18 H 3.655534 3.099907 3.174194 3.783496 4.224609 19 H 3.345881 4.373038 5.093829 5.094142 4.373594 20 O 3.908989 4.514838 4.677483 4.297985 3.709725 21 O 3.418248 3.709370 4.297790 4.677978 4.515542 22 H 1.109766 2.131744 3.226775 3.706681 3.318392 23 H 2.178150 3.318934 3.707297 3.227145 2.131789 6 7 8 9 10 6 C 0.000000 7 H 2.178288 0.000000 8 H 3.541359 2.502931 0.000000 9 H 4.003666 4.118587 2.495527 0.000000 10 H 3.500864 4.745716 4.301508 2.445902 0.000000 11 H 2.190622 4.203573 5.018733 4.301510 2.495525 12 H 1.113621 2.271901 4.202966 4.744961 4.118254 13 C 3.772857 2.928613 4.941023 5.817787 5.818409 14 C 3.396671 3.391168 4.512844 4.343714 3.947845 15 C 3.689543 2.906268 3.690450 3.947168 4.344477 16 H 4.849086 3.948169 5.895392 6.766451 6.767091 17 H 3.654957 4.162160 5.035937 4.334876 3.421620 18 H 4.222905 3.277265 3.288861 3.421015 4.335681 19 H 3.345835 2.479148 4.832164 6.003043 6.003586 20 O 3.417734 3.423448 5.217379 5.476951 4.929404 21 O 3.909134 2.534288 3.939226 4.928839 5.477668 22 H 2.178164 1.773552 2.501478 4.142406 4.767260 23 H 1.109760 2.883921 4.205612 4.767999 4.142727 11 12 13 14 15 11 H 0.000000 12 H 2.503231 0.000000 13 C 4.942031 2.928035 0.000000 14 C 3.691384 2.905026 2.290768 0.000000 15 C 4.513837 3.390341 2.290765 1.344438 0.000000 16 H 5.896365 3.947555 1.097899 2.983846 2.983845 17 H 3.289615 3.275863 3.262584 1.068301 2.244550 18 H 5.036883 4.161486 3.262580 2.244548 1.068301 19 H 4.833153 2.479071 1.097064 3.012995 3.012989 20 O 3.940148 2.533099 1.457326 1.405883 2.261015 21 O 5.218431 3.422997 1.457324 2.261016 1.405879 22 H 4.204994 2.884513 4.600447 4.779122 4.447545 23 H 2.501197 1.773551 4.599750 4.446954 4.778989 16 17 18 19 20 16 H 0.000000 17 H 3.890826 0.000000 18 H 3.890823 2.898409 0.000000 19 H 1.863689 3.916231 3.916225 0.000000 20 O 2.083546 2.068721 3.322601 2.083793 0.000000 21 O 2.083545 3.322602 2.068717 2.083790 2.332342 22 H 5.639317 5.311769 4.649673 3.982471 4.873389 23 H 5.638517 4.648967 5.311975 3.981779 4.293477 21 22 23 21 O 0.000000 22 H 4.294489 0.000000 23 H 4.873229 2.277046 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): 1.7833408 0.8060191 0.7731285 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4582443769 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580031434654E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080907 0.000005541 -0.000156567 2 6 -0.000285478 -0.000013431 -0.000023326 3 6 -0.000454123 0.000009399 0.000106857 4 6 -0.000454906 -0.000009388 0.000107345 5 6 -0.000286165 0.000013506 -0.000022623 6 6 -0.000079939 -0.000005755 -0.000157363 7 1 -0.000015833 -0.000001756 -0.000027838 8 1 -0.000023541 -0.000001403 -0.000001235 9 1 -0.000046498 -0.000002143 0.000023432 10 1 -0.000046596 0.000002189 0.000023628 11 1 -0.000023683 0.000001420 -0.000001105 12 1 -0.000016007 0.000001966 -0.000028153 13 6 0.000424940 0.000000034 -0.000093897 14 6 0.000186032 -0.000001034 0.000147657 15 6 0.000186111 0.000000906 0.000147589 16 1 0.000027600 0.000000003 -0.000019091 17 1 0.000010944 0.000001999 0.000021432 18 1 0.000010951 -0.000002016 0.000021416 19 1 0.000048282 0.000000008 -0.000009426 20 8 0.000448059 0.000005389 -0.000013919 21 8 0.000448275 -0.000005384 -0.000014223 22 1 0.000011026 -0.000001805 -0.000015157 23 1 0.000011456 0.000001756 -0.000015432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454906 RMS 0.000141516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 14 Maximum DWI gradient std dev = 0.011963673 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56473 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929506 0.770396 1.485092 2 6 0 -1.673492 1.420604 0.357617 3 6 0 -2.290588 0.731873 -0.614187 4 6 0 -2.291330 -0.729889 -0.615061 5 6 0 -1.674707 -1.420408 0.355774 6 6 0 -0.929667 -0.772304 1.483761 7 1 0 0.122407 1.134707 1.454305 8 1 0 -1.672233 2.509453 0.379236 9 1 0 -2.821111 1.224692 -1.425503 10 1 0 -2.822550 -1.221198 -1.426836 11 1 0 -1.674543 -2.509283 0.376083 12 1 0 0.122148 -1.136808 1.451407 13 6 0 2.606883 -0.000817 0.369097 14 6 0 1.107809 -0.671552 -1.228000 15 6 0 1.108222 0.672881 -1.227134 16 1 0 3.678644 -0.000997 0.130979 17 1 0 0.598719 -1.448023 -1.756434 18 1 0 0.599613 1.450341 -1.754576 19 1 0 2.346994 -0.001416 1.434935 20 8 0 1.995516 -1.166396 -0.256615 21 8 0 1.996238 1.165934 -0.255127 22 1 0 -1.348495 1.136782 2.445201 23 1 0 -1.347865 -1.140242 2.443615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499162 0.000000 3 C 2.502199 1.341477 0.000000 4 C 2.918229 2.439762 1.461762 0.000000 5 C 2.574938 2.841013 2.439764 1.341477 0.000000 6 C 1.542701 2.574941 2.918226 2.502195 1.499160 7 H 1.113639 2.123610 3.203667 3.685799 3.311345 8 H 2.190635 1.089065 2.128154 3.444596 3.929932 9 H 3.500874 2.129537 1.087455 2.181254 3.388767 10 H 4.003672 3.388764 2.181254 1.087455 2.129537 11 H 3.541366 3.929930 3.444596 2.128153 1.089064 12 H 2.178196 3.310748 3.685098 3.203240 2.123565 13 C 3.787646 4.510231 5.048654 5.049020 4.510812 14 C 3.686561 3.824517 3.727663 3.454453 3.288087 15 C 3.393819 3.287621 3.454141 3.728182 3.825199 16 H 4.864536 5.542353 6.060042 6.060400 5.542890 17 H 4.214777 4.226248 3.795362 3.189174 3.103328 18 H 3.646365 3.103103 3.189035 3.795978 4.226974 19 H 3.366550 4.398530 5.122869 5.123202 4.399114 20 O 3.916690 4.531166 4.701274 4.323895 3.729622 21 O 3.427067 3.729240 4.323681 4.701801 4.531909 22 H 1.109776 2.131710 3.226662 3.706562 3.318335 23 H 2.178148 3.318938 3.707248 3.227074 2.131760 6 7 8 9 10 6 C 0.000000 7 H 2.178169 0.000000 8 H 3.541371 2.503285 0.000000 9 H 4.003670 4.118943 2.495519 0.000000 10 H 3.500870 4.745950 4.301497 2.445890 0.000000 11 H 2.190636 4.203600 5.018737 4.301500 2.495517 12 H 1.113653 2.271517 4.202924 4.745110 4.118574 13 C 3.787460 2.939339 4.961088 5.846844 5.847517 14 C 3.393392 3.380584 4.520026 4.367054 3.973584 15 C 3.686530 2.893999 3.699236 3.972845 4.367881 16 H 4.864305 3.960787 5.915731 6.794981 6.795676 17 H 3.645741 4.148038 5.037849 4.352948 3.444585 18 H 4.214935 3.259489 3.291832 3.443916 4.353818 19 H 3.366476 2.497986 4.855219 6.032807 6.033390 20 O 3.426502 3.425034 5.231497 5.503044 4.958446 21 O 3.916813 2.536608 3.957921 4.957830 5.503819 22 H 2.178163 1.773537 2.501449 4.142304 4.767135 23 H 1.109768 2.883717 4.205609 4.767959 4.142661 11 12 13 14 15 11 H 0.000000 12 H 2.503619 0.000000 13 C 4.962163 2.938670 0.000000 14 C 3.700246 2.892613 2.290813 0.000000 15 C 4.521090 3.379630 2.290809 1.344433 0.000000 16 H 5.916772 3.960083 1.097894 2.984235 2.984234 17 H 3.292662 3.257947 3.262669 1.068327 2.244546 18 H 5.038861 4.147245 3.262665 2.244544 1.068327 19 H 4.856267 2.497864 1.097067 3.012621 3.012614 20 O 3.958912 2.535295 1.457346 1.405875 2.261004 21 O 5.232617 3.424485 1.457344 2.261005 1.405870 22 H 4.204919 2.884377 4.609703 4.774506 4.442602 23 H 2.501135 1.773535 4.608899 4.441932 4.774324 16 17 18 19 20 16 H 0.000000 17 H 3.891292 0.000000 18 H 3.891290 2.898365 0.000000 19 H 1.863758 3.915862 3.915855 0.000000 20 O 2.083579 2.068771 3.322612 2.083761 0.000000 21 O 2.083578 3.322613 2.068767 2.083758 2.332331 22 H 5.649982 5.303452 4.640213 3.996595 4.877177 23 H 5.649067 4.639432 5.303640 3.995791 4.297688 21 22 23 21 O 0.000000 22 H 4.298822 0.000000 23 H 4.876955 2.277024 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): 1.7889889 0.8001519 0.7666894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1310743397 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580884719380E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061392 0.000006023 -0.000158585 2 6 -0.000258121 -0.000015334 -0.000029374 3 6 -0.000420281 0.000010676 0.000102420 4 6 -0.000421141 -0.000010703 0.000102951 5 6 -0.000258910 0.000015376 -0.000028523 6 6 -0.000060472 -0.000006321 -0.000159382 7 1 -0.000015155 -0.000001789 -0.000027237 8 1 -0.000021059 -0.000001582 -0.000001763 9 1 -0.000042703 -0.000002398 0.000023700 10 1 -0.000042799 0.000002453 0.000023926 11 1 -0.000021217 0.000001596 -0.000001611 12 1 -0.000015382 0.000002001 -0.000027550 13 6 0.000390954 0.000000039 -0.000087480 14 6 0.000162879 -0.000000961 0.000148467 15 6 0.000162946 0.000000907 0.000148431 16 1 0.000023558 0.000000003 -0.000018285 17 1 0.000009554 0.000002179 0.000021455 18 1 0.000009561 -0.000002189 0.000021442 19 1 0.000045733 0.000000007 -0.000010121 20 8 0.000403974 0.000006079 -0.000004660 21 8 0.000404193 -0.000006027 -0.000004919 22 1 0.000012418 -0.000001990 -0.000016493 23 1 0.000012864 0.000001955 -0.000016811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421141 RMS 0.000130010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014418580 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82243 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931361 0.770397 1.479440 2 6 0 -1.682476 1.420607 0.356711 3 6 0 -2.305970 0.731874 -0.610995 4 6 0 -2.306744 -0.729890 -0.611847 5 6 0 -1.683729 -1.420412 0.354892 6 6 0 -0.931488 -0.772307 1.478082 7 1 0 0.120430 1.134566 1.442351 8 1 0 -1.681137 2.509455 0.378327 9 1 0 -2.841753 1.224687 -1.418870 10 1 0 -2.843269 -1.221193 -1.420149 11 1 0 -1.683531 -2.509285 0.375230 12 1 0 0.120212 -1.136615 1.439308 13 6 0 2.620957 -0.000816 0.366169 14 6 0 1.113235 -0.671550 -1.222831 15 6 0 1.113650 0.672879 -1.221966 16 1 0 3.691503 -0.000995 0.122671 17 1 0 0.601204 -1.448001 -1.748500 18 1 0 0.602103 1.450317 -1.746645 19 1 0 2.366290 -0.001414 1.433270 20 8 0 2.006405 -1.166389 -0.256474 21 8 0 2.007134 1.165929 -0.254992 22 1 0 -1.344388 1.136732 2.442162 23 1 0 -1.343608 -1.140250 2.440571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499156 0.000000 3 C 2.502190 1.341474 0.000000 4 C 2.918222 2.439764 1.461765 0.000000 5 C 2.574939 2.841020 2.439766 1.341474 0.000000 6 C 1.542704 2.574942 2.918220 2.502185 1.499154 7 H 1.113669 2.123889 3.204030 3.686069 3.311415 8 H 2.190648 1.089064 2.128137 3.444588 3.929938 9 H 3.500882 2.129552 1.087469 2.181259 3.388775 10 H 4.003678 3.388771 2.181259 1.087469 2.129552 11 H 3.541378 3.929936 3.444588 2.128136 1.089063 12 H 2.178097 3.310753 3.685289 3.203557 2.123841 13 C 3.801724 4.532115 5.076051 5.076446 4.532736 14 C 3.682641 3.832502 3.746319 3.474617 3.297424 15 C 3.389568 3.296913 3.474272 3.746879 3.833233 16 H 4.879215 5.563756 6.086465 6.086853 5.564332 17 H 4.205905 4.228004 3.807550 3.203721 3.105791 18 H 3.636128 3.105526 3.203553 3.808210 4.228779 19 H 3.387082 4.424209 5.152353 5.152711 4.424828 20 O 3.923647 4.547130 4.725005 4.349722 3.749051 21 O 3.435033 3.748635 4.349483 4.725571 4.547921 22 H 1.109787 2.131665 3.226503 3.706397 3.318258 23 H 2.178139 3.318929 3.707161 3.226961 2.131720 6 7 8 9 10 6 C 0.000000 7 H 2.178067 0.000000 8 H 3.541383 2.503619 0.000000 9 H 4.003676 4.119373 2.495510 0.000000 10 H 3.500878 4.746264 4.301487 2.445880 0.000000 11 H 2.190650 4.203651 5.018742 4.301490 2.495508 12 H 1.113686 2.271183 4.202899 4.745330 4.118964 13 C 3.801502 2.949558 4.980925 5.876173 5.876905 14 C 3.389096 3.369111 4.526700 4.390452 3.999371 15 C 3.682582 2.880664 3.707395 3.998559 4.391354 16 H 4.878946 3.972860 5.935738 6.823641 6.824400 17 H 3.635456 4.133077 5.039239 4.371026 3.467514 18 H 4.206046 3.240587 3.294004 3.466769 4.371974 19 H 3.386979 2.516827 4.878425 6.063145 6.063775 20 O 3.434414 3.425975 5.245261 5.529290 4.987633 21 O 3.923749 2.538032 3.976115 4.986959 5.530131 22 H 2.178157 1.773505 2.501436 4.142149 4.766959 23 H 1.109779 2.883512 4.205606 4.767876 4.142546 11 12 13 14 15 11 H 0.000000 12 H 2.503992 0.000000 13 C 4.982080 2.948796 0.000000 14 C 3.708500 2.879126 2.290858 0.000000 15 C 4.527850 3.368021 2.290854 1.344429 0.000000 16 H 5.936860 3.972064 1.097889 2.984542 2.984541 17 H 3.294931 3.238895 3.262755 1.068353 2.244542 18 H 5.040330 4.132159 3.262750 2.244539 1.068353 19 H 4.879541 2.516662 1.097069 3.012325 3.012317 20 O 3.977191 2.536590 1.457367 1.405868 2.260994 21 O 5.246464 3.425323 1.457365 2.260995 1.405863 22 H 4.204839 2.884245 4.618195 4.768853 4.436546 23 H 2.501088 1.773501 4.617275 4.435794 4.768619 16 17 18 19 20 16 H 0.000000 17 H 3.891665 0.000000 18 H 3.891663 2.898318 0.000000 19 H 1.863829 3.915584 3.915576 0.000000 20 O 2.083615 2.068825 3.322623 2.083727 0.000000 21 O 2.083613 3.322624 2.068820 2.083724 2.332319 22 H 5.659917 5.294131 4.629608 4.010283 4.880042 23 H 5.658879 4.628749 5.294299 4.009357 4.300851 21 22 23 21 O 0.000000 22 H 4.302114 0.000000 23 H 4.879753 2.276982 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): 1.7949937 0.7945006 0.7604193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8206977557 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581671144674E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047071 0.000006408 -0.000156950 2 6 -0.000233951 -0.000017031 -0.000033195 3 6 -0.000387519 0.000011830 0.000098618 4 6 -0.000388466 -0.000011897 0.000099200 5 6 -0.000234821 0.000017034 -0.000032197 6 6 -0.000046223 -0.000006785 -0.000157729 7 1 -0.000014752 -0.000001797 -0.000026163 8 1 -0.000018873 -0.000001742 -0.000002109 9 1 -0.000038909 -0.000002621 0.000023828 10 1 -0.000038998 0.000002685 0.000024083 11 1 -0.000019044 0.000001752 -0.000001931 12 1 -0.000015037 0.000002006 -0.000026469 13 6 0.000357864 0.000000041 -0.000080740 14 6 0.000144778 -0.000000886 0.000144917 15 6 0.000144856 0.000000916 0.000144912 16 1 0.000019927 0.000000005 -0.000017118 17 1 0.000008625 0.000002293 0.000020914 18 1 0.000008631 -0.000002294 0.000020909 19 1 0.000042832 0.000000006 -0.000010631 20 8 0.000364582 0.000006563 0.000001631 21 8 0.000364786 -0.000006467 0.000001446 22 1 0.000013164 -0.000002140 -0.000017432 23 1 0.000013619 0.000002119 -0.000017794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388466 RMS 0.000119389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016995249 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932874 0.770396 1.473454 2 6 0 -1.691295 1.420608 0.355655 3 6 0 -2.321434 0.731875 -0.607733 4 6 0 -2.322247 -0.729893 -0.608557 5 6 0 -1.692594 -1.420416 0.353867 6 6 0 -0.932968 -0.772311 1.472067 7 1 0 0.118741 1.134450 1.429927 8 1 0 -1.689815 2.509456 0.377230 9 1 0 -2.862644 1.224682 -1.412002 10 1 0 -2.864249 -1.221190 -1.413218 11 1 0 -1.692310 -2.509289 0.374202 12 1 0 0.118561 -1.136447 1.426731 13 6 0 2.634953 -0.000814 0.363269 14 6 0 1.118477 -0.671546 -1.217442 15 6 0 1.118895 0.672878 -1.216577 16 1 0 3.704211 -0.000993 0.114191 17 1 0 0.603495 -1.447975 -1.740307 18 1 0 0.604399 1.450295 -1.738452 19 1 0 2.385717 -0.001412 1.431654 20 8 0 2.017112 -1.166381 -0.256170 21 8 0 2.017847 1.165924 -0.254691 22 1 0 -1.339776 1.136670 2.438818 23 1 0 -1.338837 -1.140249 2.437224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499151 0.000000 3 C 2.502183 1.341471 0.000000 4 C 2.918217 2.439766 1.461768 0.000000 5 C 2.574939 2.841025 2.439769 1.341471 0.000000 6 C 1.542708 2.574943 2.918215 2.502178 1.499148 7 H 1.113698 2.124189 3.204463 3.686410 3.311523 8 H 2.190661 1.089063 2.128119 3.444580 3.929943 9 H 3.500892 2.129567 1.087482 2.181265 3.388784 10 H 4.003686 3.388780 2.181265 1.087483 2.129567 11 H 3.541388 3.929941 3.444580 2.128118 1.089062 12 H 2.178015 3.310788 3.685545 3.203939 2.124137 13 C 3.815320 4.553782 5.103475 5.103904 4.554451 14 C 3.678064 3.840125 3.764880 3.494671 3.306348 15 C 3.384602 3.305780 3.494286 3.765489 3.840917 16 H 4.893382 5.584867 6.112828 6.113252 5.585491 17 H 4.196410 4.229407 3.819644 3.218146 3.107788 18 H 3.625163 3.107471 3.217942 3.820358 4.230243 19 H 3.407416 4.449938 5.182092 5.182477 4.450597 20 O 3.930028 4.562798 4.748679 4.375470 3.768103 21 O 3.442337 3.767642 4.375203 4.749291 4.563647 22 H 1.109799 2.131609 3.226296 3.706184 3.318161 23 H 2.178124 3.318907 3.707034 3.226805 2.131669 6 7 8 9 10 6 C 0.000000 7 H 2.177982 0.000000 8 H 3.541395 2.503934 0.000000 9 H 4.003684 4.119874 2.495501 0.000000 10 H 3.500887 4.746656 4.301479 2.445873 0.000000 11 H 2.190662 4.203724 5.018746 4.301482 2.495498 12 H 1.113716 2.270900 4.202890 4.745621 4.119423 13 C 3.815063 2.959377 5.000527 5.905676 5.906475 14 C 3.384086 3.357031 4.533018 4.413939 4.025238 15 C 3.677977 2.866590 3.715116 4.024342 4.414929 16 H 4.893075 3.984468 5.955422 6.852382 6.853213 17 H 3.624443 4.117559 5.040287 4.389191 3.490511 18 H 4.196535 3.220908 3.295656 3.489679 4.390231 19 H 3.407285 2.535620 4.901656 6.093848 6.094530 20 O 3.441666 3.426450 5.258734 5.555642 5.016917 21 O 3.930109 2.538806 3.993890 5.016176 5.556561 22 H 2.178143 1.773454 2.501442 4.141943 4.766729 23 H 1.109791 2.883303 4.205604 4.767748 4.142383 11 12 13 14 15 11 H 0.000000 12 H 2.504349 0.000000 13 C 5.001777 2.958521 0.000000 14 C 3.716335 2.864893 2.290901 0.000000 15 C 4.534273 3.355801 2.290897 1.344425 0.000000 16 H 5.956642 3.983579 1.097885 2.984780 2.984779 17 H 3.296703 3.219059 3.262840 1.068380 2.244537 18 H 5.041475 4.116510 3.262835 2.244535 1.068380 19 H 4.902851 2.535414 1.097071 3.012090 3.012081 20 O 3.995069 2.537232 1.457388 1.405863 2.260984 21 O 5.260034 3.425695 1.457385 2.260985 1.405857 22 H 4.204752 2.884117 4.626041 4.762446 4.429682 23 H 2.501055 1.773449 4.624999 4.428844 4.762157 16 17 18 19 20 16 H 0.000000 17 H 3.891961 0.000000 18 H 3.891960 2.898270 0.000000 19 H 1.863902 3.915379 3.915369 0.000000 20 O 2.083651 2.068882 3.322636 2.083692 0.000000 21 O 2.083648 3.322637 2.068876 2.083689 2.332306 22 H 5.669213 5.284106 4.618199 4.023545 4.882183 23 H 5.668044 4.617263 5.284255 4.022490 4.303191 21 22 23 21 O 0.000000 22 H 4.304589 0.000000 23 H 4.881821 2.276920 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): 1.8012844 0.7890208 0.7542921 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5233661462 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582394283958E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037236 0.000006678 -0.000151992 2 6 -0.000212440 -0.000018473 -0.000035058 3 6 -0.000355546 0.000012821 0.000095138 4 6 -0.000356557 -0.000012932 0.000095753 5 6 -0.000213395 0.000018429 -0.000033897 6 6 -0.000036481 -0.000007132 -0.000152727 7 1 -0.000014539 -0.000001778 -0.000024676 8 1 -0.000016939 -0.000001878 -0.000002292 9 1 -0.000035117 -0.000002804 0.000023765 10 1 -0.000035200 0.000002880 0.000024050 11 1 -0.000017121 0.000001884 -0.000002091 12 1 -0.000014875 0.000001981 -0.000024967 13 6 0.000325646 0.000000040 -0.000073713 14 6 0.000130849 -0.000000801 0.000137547 15 6 0.000130922 0.000000934 0.000137585 16 1 0.000016753 0.000000006 -0.000015674 17 1 0.000008051 0.000002333 0.000019864 18 1 0.000008057 -0.000002324 0.000019870 19 1 0.000039628 0.000000003 -0.000010879 20 8 0.000329117 0.000006816 0.000005409 21 8 0.000329310 -0.000006681 0.000005330 22 1 0.000013330 -0.000002248 -0.000017974 23 1 0.000013782 0.000002246 -0.000018371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356557 RMS 0.000109389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019738269 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33788 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934160 0.770395 1.467224 2 6 0 -1.699996 1.420608 0.354501 3 6 0 -2.336967 0.731874 -0.604379 4 6 0 -2.337824 -0.729897 -0.605172 5 6 0 -1.701350 -1.420421 0.352751 6 6 0 -0.934221 -0.772315 1.465810 7 1 0 0.117225 1.134357 1.417185 8 1 0 -1.698316 2.509456 0.375997 9 1 0 -2.883722 1.224677 -1.404909 10 1 0 -2.885426 -1.221190 -1.406052 11 1 0 -1.700929 -2.509293 0.373051 12 1 0 0.117080 -1.136306 1.413828 13 6 0 2.648842 -0.000812 0.360417 14 6 0 1.123657 -0.671540 -1.211956 15 6 0 1.124078 0.672881 -1.211088 16 1 0 3.716762 -0.000990 0.105687 17 1 0 0.605761 -1.447945 -1.732024 18 1 0 0.606670 1.450275 -1.730163 19 1 0 2.405121 -0.001413 1.430076 20 8 0 2.027681 -1.166372 -0.255755 21 8 0 2.028423 1.165920 -0.254276 22 1 0 -1.334830 1.136597 2.435236 23 1 0 -1.333726 -1.140237 2.433641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499145 0.000000 3 C 2.502178 1.341469 0.000000 4 C 2.918214 2.439768 1.461772 0.000000 5 C 2.574938 2.841030 2.439771 1.341469 0.000000 6 C 1.542710 2.574943 2.918212 2.502172 1.499142 7 H 1.113724 2.124507 3.204961 3.686819 3.311665 8 H 2.190673 1.089062 2.128101 3.444572 3.929947 9 H 3.500902 2.129582 1.087495 2.181272 3.388793 10 H 4.003694 3.388789 2.181271 1.087495 2.129582 11 H 3.541398 3.929945 3.444572 2.128099 1.089061 12 H 2.177949 3.310853 3.685865 3.204384 2.124451 13 C 3.828535 4.575245 5.130882 5.131350 4.575972 14 C 3.673118 3.847583 3.783470 3.514746 3.315086 15 C 3.379232 3.314448 3.514315 3.784136 3.848448 16 H 4.907127 5.605722 6.139130 6.139595 5.606404 17 H 4.186594 4.230685 3.831819 3.232658 3.109631 18 H 3.613817 3.109246 3.232412 3.832596 4.231593 19 H 3.427516 4.475600 5.211921 5.212336 4.476306 20 O 3.936016 4.578259 4.772319 4.401162 3.786884 21 O 3.449188 3.786368 4.400863 4.772982 4.579176 22 H 1.109814 2.131541 3.226041 3.705925 3.318045 23 H 2.178102 3.318871 3.706866 3.226604 2.131608 6 7 8 9 10 6 C 0.000000 7 H 2.177912 0.000000 8 H 3.541406 2.504228 0.000000 9 H 4.003693 4.120444 2.495490 0.000000 10 H 3.500897 4.747124 4.301471 2.445868 0.000000 11 H 2.190675 4.203818 5.018751 4.301474 2.495487 12 H 1.113744 2.270666 4.202896 4.745981 4.119948 13 C 3.828243 2.968914 5.019907 5.935273 5.936148 14 C 3.378675 3.344631 4.539148 4.437562 4.051239 15 C 3.673006 2.852111 3.722601 4.050247 4.438653 16 H 4.906783 3.995711 5.974820 6.881173 6.882088 17 H 3.613054 4.101764 5.041185 4.407539 3.513697 18 H 4.186704 3.200806 3.297079 3.512765 4.408685 19 H 3.427357 2.554331 4.924809 6.124728 6.125469 20 O 3.448468 3.426649 5.271990 5.582074 5.046267 21 O 3.936078 2.539184 4.011348 5.045451 5.583081 22 H 2.178123 1.773385 2.501466 4.141684 4.766446 23 H 1.109805 2.883091 4.205602 4.767575 4.142170 11 12 13 14 15 11 H 0.000000 12 H 2.504688 0.000000 13 C 5.021269 2.967969 0.000000 14 C 3.723959 2.850254 2.290943 0.000000 15 C 4.540528 3.343260 2.290938 1.344421 0.000000 16 H 5.976156 3.994733 1.097880 2.984964 2.984964 17 H 3.298275 3.198798 3.262925 1.068406 2.244532 18 H 5.042489 4.100582 3.262920 2.244530 1.068406 19 H 4.926095 2.554091 1.097073 3.011902 3.011892 20 O 4.012650 2.537481 1.457408 1.405858 2.260975 21 O 5.273405 3.425792 1.457406 2.260976 1.405851 22 H 4.204659 2.883991 4.633380 4.755579 4.422323 23 H 2.501036 1.773378 4.632212 4.421400 4.755233 16 17 18 19 20 16 H 0.000000 17 H 3.892195 0.000000 18 H 3.892195 2.898220 0.000000 19 H 1.863976 3.915230 3.915218 0.000000 20 O 2.083687 2.068939 3.322648 2.083655 0.000000 21 O 2.083685 3.322649 2.068932 2.083653 2.332293 22 H 5.677982 5.273690 4.606339 4.036415 4.883808 23 H 5.676678 4.605329 5.273817 4.035224 4.304949 21 22 23 21 O 0.000000 22 H 4.306484 0.000000 23 H 4.883370 2.276835 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): 1.8077860 0.7836636 0.7482775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2349471371 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583056435454E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031125 0.000006835 -0.000144105 2 6 -0.000193121 -0.000019619 -0.000035224 3 6 -0.000324154 0.000013620 0.000091684 4 6 -0.000325232 -0.000013774 0.000092333 5 6 -0.000194135 0.000019533 -0.000033899 6 6 -0.000030497 -0.000007358 -0.000144783 7 1 -0.000014436 -0.000001739 -0.000022852 8 1 -0.000015219 -0.000001988 -0.000002338 9 1 -0.000031342 -0.000002945 0.000023481 10 1 -0.000031413 0.000003029 0.000023795 11 1 -0.000015408 0.000001986 -0.000002111 12 1 -0.000014821 0.000001928 -0.000023121 13 6 0.000294280 0.000000033 -0.000066432 14 6 0.000120205 -0.000000716 0.000126977 15 6 0.000120272 0.000000949 0.000127063 16 1 0.000014060 0.000000006 -0.000014033 17 1 0.000007738 0.000002297 0.000018374 18 1 0.000007743 -0.000002280 0.000018393 19 1 0.000036176 -0.000000001 -0.000010814 20 8 0.000296909 0.000006838 0.000007126 21 8 0.000297091 -0.000006654 0.000007177 22 1 0.000012993 -0.000002315 -0.000018133 23 1 0.000013435 0.000002332 -0.000018558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325232 RMS 0.000099824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022514419 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59561 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935334 0.770392 1.460844 2 6 0 -1.708632 1.420607 0.353302 3 6 0 -2.352561 0.731872 -0.600917 4 6 0 -2.353467 -0.729903 -0.601672 5 6 0 -1.710052 -1.420427 0.351599 6 6 0 -0.935365 -0.772320 1.459403 7 1 0 0.115766 1.134284 1.404271 8 1 0 -1.706696 2.509455 0.374678 9 1 0 -2.904928 1.224672 -1.397603 10 1 0 -2.906744 -1.221193 -1.398662 11 1 0 -1.709447 -2.509299 0.371832 12 1 0 0.115650 -1.136191 1.400748 13 6 0 2.662599 -0.000811 0.357636 14 6 0 1.128901 -0.671532 -1.206494 15 6 0 1.129324 0.672887 -1.205621 16 1 0 3.729161 -0.000987 0.097301 17 1 0 0.608173 -1.447910 -1.723819 18 1 0 0.609087 1.450259 -1.721946 19 1 0 2.424357 -0.001416 1.428530 20 8 0 2.038159 -1.166363 -0.255279 21 8 0 2.038908 1.165918 -0.253794 22 1 0 -1.329714 1.136515 2.431485 23 1 0 -1.328441 -1.140214 2.429891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499139 0.000000 3 C 2.502173 1.341466 0.000000 4 C 2.918212 2.439771 1.461776 0.000000 5 C 2.574937 2.841035 2.439774 1.341467 0.000000 6 C 1.542713 2.574942 2.918210 2.502168 1.499136 7 H 1.113746 2.124840 3.205519 3.687291 3.311839 8 H 2.190684 1.089060 2.128081 3.444564 3.929952 9 H 3.500912 2.129596 1.087507 2.181279 3.388803 10 H 4.003703 3.388798 2.181279 1.087507 2.129597 11 H 3.541408 3.929949 3.444564 2.128080 1.089060 12 H 2.177898 3.310946 3.686242 3.204886 2.124780 13 C 3.841476 4.596532 5.158243 5.158756 4.597327 14 C 3.668092 3.855075 3.802215 3.534983 3.323876 15 C 3.373775 3.323150 3.534497 3.802948 3.856028 16 H 4.920548 5.626372 6.165382 6.165895 5.627123 17 H 4.176764 4.232069 3.844256 3.247470 3.111637 18 H 3.602445 3.111166 3.247174 3.845107 4.233064 19 H 3.447355 4.501096 5.241689 5.242139 4.501856 20 O 3.941796 4.593607 4.795954 4.426835 3.805514 21 O 3.455798 3.804930 4.426498 4.796678 4.594604 22 H 1.109831 2.131463 3.225742 3.705621 3.317911 23 H 2.178073 3.318821 3.706659 3.226362 2.131536 6 7 8 9 10 6 C 0.000000 7 H 2.177856 0.000000 8 H 3.541416 2.504501 0.000000 9 H 4.003703 4.121075 2.495478 0.000000 10 H 3.500907 4.747659 4.301463 2.445865 0.000000 11 H 2.190686 4.203931 5.018756 4.301467 2.495474 12 H 1.113767 2.270478 4.202916 4.746402 4.120532 13 C 3.841154 2.978295 5.039093 5.964899 5.965860 14 C 3.373182 3.332192 4.545261 4.461377 4.077436 15 C 3.667958 2.837556 3.730059 4.076335 4.462583 16 H 4.920171 4.006698 5.993981 6.910001 6.911009 17 H 3.601643 4.085968 5.042128 4.426171 3.537198 18 H 4.176861 3.180635 3.298573 3.536154 4.427440 19 H 3.447170 2.572935 4.947795 6.155615 6.156420 20 O 3.455033 3.426759 5.285113 5.608570 5.075667 21 O 3.941841 2.539420 4.028600 5.074767 5.609678 22 H 2.178097 1.773299 2.501507 4.141375 4.766113 23 H 1.109821 2.882876 4.205599 4.767359 4.141910 11 12 13 14 15 11 H 0.000000 12 H 2.505010 0.000000 13 C 5.040585 2.977266 0.000000 14 C 3.731585 2.835541 2.290982 0.000000 15 C 4.546789 3.330684 2.290976 1.344419 0.000000 16 H 5.995453 4.005636 1.097876 2.985108 2.985107 17 H 3.299949 3.178469 3.263007 1.068432 2.244528 18 H 5.043571 4.084656 3.263001 2.244525 1.068432 19 H 4.949184 2.572666 1.097075 3.011746 3.011735 20 O 4.030050 2.537592 1.457429 1.405851 2.260966 21 O 5.286662 3.425804 1.457427 2.260967 1.405845 22 H 4.204560 2.883867 4.640358 4.748549 4.414789 23 H 2.501033 1.773289 4.639060 4.413785 4.748147 16 17 18 19 20 16 H 0.000000 17 H 3.892382 0.000000 18 H 3.892383 2.898170 0.000000 19 H 1.864051 3.915121 3.915108 0.000000 20 O 2.083723 2.068995 3.322660 2.083618 0.000000 21 O 2.083720 3.322661 2.068988 2.083616 2.332281 22 H 5.686347 5.263194 4.594385 4.048933 4.885132 23 H 5.684907 4.593307 5.263300 4.047602 4.306370 21 22 23 21 O 0.000000 22 H 4.308039 0.000000 23 H 4.884614 2.276730 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): 1.8144201 0.7783795 0.7423444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9511625253 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583659150743E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027944 0.000006884 -0.000133807 2 6 -0.000175554 -0.000020454 -0.000033983 3 6 -0.000293261 0.000014200 0.000088032 4 6 -0.000294394 -0.000014393 0.000088701 5 6 -0.000176622 0.000020310 -0.000032489 6 6 -0.000027443 -0.000007463 -0.000134404 7 1 -0.000014379 -0.000001682 -0.000020781 8 1 -0.000013677 -0.000002063 -0.000002267 9 1 -0.000027606 -0.000003037 0.000022959 10 1 -0.000027664 0.000003134 0.000023297 11 1 -0.000013870 0.000002056 -0.000002014 12 1 -0.000014805 0.000001857 -0.000021021 13 6 0.000263787 0.000000019 -0.000058957 14 6 0.000111992 -0.000000616 0.000113885 15 6 0.000112033 0.000000960 0.000114047 16 1 0.000011839 0.000000008 -0.000012259 17 1 0.000007585 0.000002188 0.000016531 18 1 0.000007593 -0.000002160 0.000016561 19 1 0.000032543 -0.000000005 -0.000010412 20 8 0.000267376 0.000006623 0.000007252 21 8 0.000267536 -0.000006401 0.000007454 22 1 0.000012258 -0.000002342 -0.000017938 23 1 0.000012677 0.000002377 -0.000018386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294394 RMS 0.000090584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025323406 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85335 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936508 0.770388 1.454401 2 6 0 -1.717257 1.420603 0.352107 3 6 0 -2.368209 0.731868 -0.597329 4 6 0 -2.369173 -0.729912 -0.598041 5 6 0 -1.718754 -1.420435 0.350463 6 6 0 -0.936512 -0.772326 1.452935 7 1 0 0.114258 1.134229 1.391317 8 1 0 -1.715014 2.509453 0.373326 9 1 0 -2.926209 1.224665 -1.390098 10 1 0 -2.928149 -1.221199 -1.391060 11 1 0 -1.717925 -2.509307 0.370601 12 1 0 0.114164 -1.136100 1.387627 13 6 0 2.676205 -0.000811 0.354949 14 6 0 1.134329 -0.671520 -1.201178 15 6 0 1.134754 0.672897 -1.200295 16 1 0 3.741420 -0.000983 0.089176 17 1 0 0.610899 -1.447871 -1.715862 18 1 0 0.611816 1.450248 -1.713968 19 1 0 2.443287 -0.001424 1.427015 20 8 0 2.048596 -1.166353 -0.254789 21 8 0 2.049352 1.165917 -0.253291 22 1 0 -1.324586 1.136424 2.427633 23 1 0 -1.323143 -1.140180 2.426046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499133 0.000000 3 C 2.502169 1.341464 0.000000 4 C 2.918210 2.439773 1.461780 0.000000 5 C 2.574935 2.841039 2.439776 1.341464 0.000000 6 C 1.542715 2.574942 2.918209 2.502163 1.499130 7 H 1.113763 2.125185 3.206127 3.687817 3.312041 8 H 2.190695 1.089059 2.128062 3.444556 3.929956 9 H 3.500922 2.129609 1.087518 2.181287 3.388813 10 H 4.003712 3.388807 2.181287 1.087519 2.129609 11 H 3.541417 3.929954 3.444557 2.128059 1.089059 12 H 2.177858 3.311062 3.686669 3.205437 2.125121 13 C 3.854249 4.617676 5.185534 5.186098 4.618551 14 C 3.663272 3.862799 3.821244 3.555518 3.332948 15 C 3.368537 3.332114 3.554968 3.822053 3.863858 16 H 4.933747 5.646875 6.191602 6.192169 5.647708 17 H 4.167218 4.233787 3.857131 3.262793 3.114118 18 H 3.591390 3.113539 3.262438 3.858068 4.234885 19 H 3.466908 4.526335 5.271260 5.271747 4.527155 20 O 3.947549 4.608939 4.819621 4.452526 3.824110 21 O 3.462371 3.823442 4.452146 4.820413 4.610027 22 H 1.109851 2.131375 3.225401 3.705277 3.317760 23 H 2.178038 3.318759 3.706417 3.226082 2.131454 6 7 8 9 10 6 C 0.000000 7 H 2.177812 0.000000 8 H 3.541426 2.504753 0.000000 9 H 4.003712 4.121758 2.495464 0.000000 10 H 3.500917 4.748253 4.301456 2.445865 0.000000 11 H 2.190698 4.204059 5.018762 4.301460 2.495459 12 H 1.113785 2.270332 4.202946 4.746876 4.121166 13 C 3.853899 2.987632 5.058119 5.994499 5.995555 14 C 3.367917 3.319986 4.551529 4.485441 4.103892 15 C 3.663120 2.823242 3.737701 4.102670 4.486778 16 H 4.933342 4.017535 6.012962 6.938858 6.939970 17 H 3.590560 4.070437 5.043312 4.445189 3.561143 18 H 4.167306 3.160733 3.300432 3.559972 4.446600 19 H 3.466699 2.591401 4.970536 6.186348 6.187223 20 O 3.461568 3.426953 5.298193 5.635120 5.105107 21 O 3.947579 2.539750 4.045762 5.104115 5.636343 22 H 2.178065 1.773197 2.501564 4.141021 4.765735 23 H 1.109840 2.882658 4.205597 4.767103 4.141608 11 12 13 14 15 11 H 0.000000 12 H 2.505312 0.000000 13 C 5.059760 2.986530 0.000000 14 C 3.739425 2.821078 2.291018 0.000000 15 C 4.553231 3.318345 2.291012 1.344417 0.000000 16 H 6.014594 4.016398 1.097870 2.985223 2.985223 17 H 3.302029 3.158415 3.263086 1.068457 2.244525 18 H 5.044918 4.068998 3.263080 2.244521 1.068457 19 H 4.972039 2.591111 1.097077 3.011611 3.011599 20 O 4.047385 2.537809 1.457450 1.405843 2.260957 21 O 5.299895 3.425908 1.457448 2.260958 1.405836 22 H 4.204456 2.883744 4.647112 4.741645 4.407389 23 H 2.501044 1.773184 4.645685 4.406310 4.741188 16 17 18 19 20 16 H 0.000000 17 H 3.892533 0.000000 18 H 3.892535 2.898120 0.000000 19 H 1.864126 3.915039 3.915024 0.000000 20 O 2.083758 2.069048 3.322671 2.083580 0.000000 21 O 2.083756 3.322672 2.069041 2.083578 2.332270 22 H 5.694427 5.252926 4.582685 4.061133 4.886362 23 H 5.692849 4.581550 5.253009 4.059658 4.307690 21 22 23 21 O 0.000000 22 H 4.309487 0.000000 23 H 4.885760 2.276605 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): 1.8211065 0.7731218 0.7364636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6678510947 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584203712326E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026824 0.000006839 -0.000121715 2 6 -0.000159338 -0.000020958 -0.000031638 3 6 -0.000262911 0.000014557 0.000084009 4 6 -0.000264092 -0.000014788 0.000084691 5 6 -0.000160434 0.000020764 -0.000029973 6 6 -0.000026466 -0.000007465 -0.000122223 7 1 -0.000014312 -0.000001619 -0.000018559 8 1 -0.000012281 -0.000002114 -0.000002108 9 1 -0.000023951 -0.000003082 0.000022195 10 1 -0.000023993 0.000003189 0.000022557 11 1 -0.000012476 0.000002098 -0.000001828 12 1 -0.000014774 0.000001776 -0.000018772 13 6 0.000234243 0.000000010 -0.000051330 14 6 0.000105364 -0.000000526 0.000099113 15 6 0.000105409 0.000000982 0.000099326 16 1 0.000010078 0.000000009 -0.000010436 17 1 0.000007514 0.000002013 0.000014423 18 1 0.000007520 -0.000001978 0.000014472 19 1 0.000028800 -0.000000011 -0.000009679 20 8 0.000239961 0.000006188 0.000006222 21 8 0.000240107 -0.000005935 0.000006608 22 1 0.000011229 -0.000002331 -0.000017446 23 1 0.000011626 0.000002385 -0.000017908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264092 RMS 0.000081622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028188113 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11109 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937780 0.770383 1.447978 2 6 0 -1.725920 1.420598 0.350965 3 6 0 -2.383907 0.731861 -0.593605 4 6 0 -2.384936 -0.729923 -0.594265 5 6 0 -1.727508 -1.420444 0.349393 6 6 0 -0.937762 -0.772333 1.446491 7 1 0 0.112603 1.134188 1.378444 8 1 0 -1.723328 2.509450 0.371990 9 1 0 -2.947517 1.224656 -1.382411 10 1 0 -2.949596 -1.221210 -1.383262 11 1 0 -1.726424 -2.509317 0.369410 12 1 0 0.112523 -1.136030 1.374583 13 6 0 2.689637 -0.000811 0.352383 14 6 0 1.140053 -0.671504 -1.196122 15 6 0 1.140481 0.672912 -1.195225 16 1 0 3.753547 -0.000980 0.081453 17 1 0 0.614093 -1.447826 -1.708315 18 1 0 0.615014 1.450245 -1.706389 19 1 0 2.461773 -0.001436 1.425537 20 8 0 2.059034 -1.166342 -0.254328 21 8 0 2.059795 1.165918 -0.252808 22 1 0 -1.319582 1.136327 2.423748 23 1 0 -1.317966 -1.140134 2.422174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499127 0.000000 3 C 2.502164 1.341461 0.000000 4 C 2.918207 2.439775 1.461785 0.000000 5 C 2.574933 2.841043 2.439779 1.341461 0.000000 6 C 1.542717 2.574941 2.918206 2.502158 1.499124 7 H 1.113774 2.125537 3.206774 3.688385 3.312265 8 H 2.190705 1.089058 2.128041 3.444548 3.929961 9 H 3.500930 2.129621 1.087529 2.181296 3.388823 10 H 4.003719 3.388816 2.181296 1.087530 2.129621 11 H 3.541426 3.929958 3.444549 2.128038 1.089057 12 H 2.177828 3.311195 3.687132 3.206022 2.125469 13 C 3.866939 4.638701 5.212730 5.213352 4.639670 14 C 3.658919 3.870940 3.840671 3.576477 3.342519 15 C 3.363805 3.341555 3.575854 3.841570 3.872124 16 H 4.946811 5.667282 6.217805 6.218434 5.668212 17 H 4.158239 4.236054 3.870610 3.278821 3.117372 18 H 3.580979 3.116658 3.278397 3.871647 4.237275 19 H 3.486139 4.551226 5.300497 5.301026 4.552114 20 O 3.953434 4.624339 4.843347 4.478268 3.842778 21 O 3.469088 3.842010 4.477838 4.844217 4.625535 22 H 1.109872 2.131279 3.225026 3.704898 3.317594 23 H 2.177998 3.318687 3.706146 3.225771 2.131365 6 7 8 9 10 6 C 0.000000 7 H 2.177778 0.000000 8 H 3.541436 2.504982 0.000000 9 H 4.003720 4.122479 2.495447 0.000000 10 H 3.500924 4.748892 4.301449 2.445867 0.000000 11 H 2.190708 4.204200 5.018768 4.301453 2.495441 12 H 1.113797 2.270222 4.202983 4.747388 4.121836 13 C 3.866567 2.997020 5.077013 6.024017 6.025180 14 C 3.363166 3.308258 4.558114 4.509807 4.130669 15 C 3.658755 2.809462 3.745722 4.129308 4.511296 16 H 4.946382 4.028308 6.031819 6.967736 6.968965 17 H 3.580133 4.055413 5.044923 4.464688 3.585651 18 H 4.158320 3.141418 3.302941 3.584337 4.466265 19 H 3.485908 2.609686 4.992953 6.216775 6.217726 20 O 3.468258 3.427386 5.311307 5.661713 5.134577 21 O 3.953452 2.540383 4.062939 5.133481 5.663065 22 H 2.178027 1.773082 2.501637 4.140630 4.765318 23 H 1.109860 2.882437 4.205596 4.766816 4.141271 11 12 13 14 15 11 H 0.000000 12 H 2.505596 0.000000 13 C 5.078827 2.995853 0.000000 14 C 3.747684 2.807156 2.291049 0.000000 15 C 4.560023 3.306491 2.291043 1.344417 0.000000 16 H 6.033635 4.027106 1.097865 2.985323 2.985323 17 H 3.304803 3.138957 3.263160 1.068481 2.244522 18 H 5.046722 4.053851 3.263154 2.244518 1.068481 19 H 4.994583 2.609383 1.097078 3.011483 3.011470 20 O 4.064766 2.538341 1.457471 1.405833 2.260948 21 O 5.313187 3.426257 1.457469 2.260949 1.405825 22 H 4.204348 2.883623 4.653759 4.735137 4.400412 23 H 2.501067 1.773066 4.652201 4.399265 4.734625 16 17 18 19 20 16 H 0.000000 17 H 3.892661 0.000000 18 H 3.892664 2.898072 0.000000 19 H 1.864200 3.914970 3.914954 0.000000 20 O 2.083793 2.069098 3.322681 2.083542 0.000000 21 O 2.083790 3.322682 2.069090 2.083541 2.332261 22 H 5.702320 5.243176 4.571569 4.073031 4.887681 23 H 5.700605 4.570390 5.243235 4.071406 4.309115 21 22 23 21 O 0.000000 22 H 4.311034 0.000000 23 H 4.886990 2.276463 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): 1.8277648 0.7678504 0.7306109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3812617924 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584691518841E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026917 0.000006710 -0.000108538 2 6 -0.000144116 -0.000021150 -0.000028546 3 6 -0.000233263 0.000014686 0.000079523 4 6 -0.000234486 -0.000014946 0.000080210 5 6 -0.000145233 0.000020901 -0.000026698 6 6 -0.000026672 -0.000007384 -0.000108961 7 1 -0.000014189 -0.000001554 -0.000016293 8 1 -0.000011000 -0.000002132 -0.000001881 9 1 -0.000020420 -0.000003081 0.000021212 10 1 -0.000020445 0.000003201 0.000021600 11 1 -0.000011192 0.000002110 -0.000001574 12 1 -0.000014686 0.000001695 -0.000016481 13 6 0.000205776 -0.000000013 -0.000043658 14 6 0.000099554 -0.000000433 0.000083465 15 6 0.000099590 0.000001001 0.000083749 16 1 0.000008729 0.000000011 -0.000008632 17 1 0.000007438 0.000001783 0.000012169 18 1 0.000007448 -0.000001738 0.000012234 19 1 0.000025039 -0.000000017 -0.000008645 20 8 0.000214236 0.000005564 0.000004554 21 8 0.000214366 -0.000005289 0.000005115 22 1 0.000010034 -0.000002290 -0.000016721 23 1 0.000010409 0.000002363 -0.000017202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234486 RMS 0.000072943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031160497 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36882 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939229 0.770376 1.441645 2 6 0 -1.734662 1.420591 0.349917 3 6 0 -2.399643 0.731852 -0.589735 4 6 0 -2.400747 -0.729938 -0.590333 5 6 0 -1.736358 -1.420455 0.348433 6 6 0 -0.939191 -0.772341 1.440141 7 1 0 0.110727 1.134158 1.365746 8 1 0 -1.731686 2.509444 0.370716 9 1 0 -2.968804 1.224644 -1.374561 10 1 0 -2.971041 -1.221226 -1.375281 11 1 0 -1.734997 -2.509329 0.368313 12 1 0 0.110653 -1.135979 1.361707 13 6 0 2.702867 -0.000814 0.349974 14 6 0 1.146171 -0.671484 -1.191433 15 6 0 1.146601 0.672935 -1.190514 16 1 0 3.765544 -0.000977 0.074273 17 1 0 0.617895 -1.447774 -1.701333 18 1 0 0.618818 1.450252 -1.699360 19 1 0 2.479678 -0.001456 1.424111 20 8 0 2.069501 -1.166332 -0.253928 21 8 0 2.070267 1.165921 -0.252375 22 1 0 -1.314810 1.136227 2.419887 23 1 0 -1.313015 -1.140081 2.418334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499120 0.000000 3 C 2.502158 1.341457 0.000000 4 C 2.918203 2.439778 1.461791 0.000000 5 C 2.574931 2.841047 2.439781 1.341458 0.000000 6 C 1.542718 2.574939 2.918203 2.502152 1.499117 7 H 1.113779 2.125890 3.207446 3.688983 3.312506 8 H 2.190715 1.089056 2.128020 3.444540 3.929966 9 H 3.500936 2.129631 1.087539 2.181306 3.388832 10 H 4.003725 3.388826 2.181305 1.087540 2.129630 11 H 3.541434 3.929963 3.444541 2.128017 1.089056 12 H 2.177805 3.311338 3.687616 3.206628 2.125817 13 C 3.879605 4.659619 5.239796 5.240484 4.660697 14 C 3.655263 3.879657 3.860595 3.597967 3.352777 15 C 3.359827 3.351656 3.597257 3.861599 3.880991 16 H 4.959796 5.687627 6.243996 6.244696 5.688673 17 H 4.150077 4.239065 3.884837 3.295726 3.121665 18 H 3.571506 3.120783 3.295220 3.885993 4.240433 19 H 3.504990 4.575672 5.329267 5.329842 4.576636 20 O 3.959578 4.639876 4.867147 4.504078 3.861603 21 O 3.476093 3.860713 4.503591 4.868107 4.641197 22 H 1.109895 2.131177 3.224625 3.704491 3.317416 23 H 2.177954 3.318610 3.705856 3.225438 2.131271 6 7 8 9 10 6 C 0.000000 7 H 2.177752 0.000000 8 H 3.541445 2.505190 0.000000 9 H 4.003726 4.123224 2.495429 0.000000 10 H 3.500930 4.749564 4.301443 2.445871 0.000000 11 H 2.190719 4.204351 5.018775 4.301447 2.495422 12 H 1.113804 2.270142 4.203022 4.747922 4.122525 13 C 3.879215 3.006517 5.095791 6.053397 6.054679 14 C 3.359180 3.297219 4.565159 4.534519 4.157818 15 C 3.655092 2.796467 3.754297 4.156298 4.536183 16 H 4.959348 4.039075 6.050590 6.996622 6.997985 17 H 3.570656 4.041110 5.047128 4.484753 3.610830 18 H 4.150154 3.122971 3.306354 3.609353 4.486525 19 H 3.504738 2.627728 5.014962 6.246747 6.247781 20 O 3.475245 3.428176 5.324522 5.688330 5.164059 21 O 3.959585 2.541480 4.080214 5.162848 5.689832 22 H 2.177986 1.772956 2.501722 4.140212 4.764870 23 H 1.109882 2.882212 4.205598 4.766510 4.140912 11 12 13 14 15 11 H 0.000000 12 H 2.505862 0.000000 13 C 5.097805 3.005291 0.000000 14 C 3.756542 2.794025 2.291077 0.000000 15 C 4.567313 3.295329 2.291070 1.344419 0.000000 16 H 6.052623 4.037814 1.097859 2.985416 2.985416 17 H 3.308539 3.120372 3.263229 1.068504 2.244521 18 H 5.049158 4.039425 3.263222 2.244517 1.068504 19 H 5.016734 2.627416 1.097080 3.011353 3.011339 20 O 4.082282 2.539346 1.457492 1.405819 2.260938 21 O 5.326608 3.426966 1.457490 2.260939 1.405810 22 H 4.204235 2.883507 4.660379 4.729258 4.394108 23 H 2.501099 1.772938 4.658685 4.392902 4.728691 16 17 18 19 20 16 H 0.000000 17 H 3.892775 0.000000 18 H 3.892779 2.898027 0.000000 19 H 1.864273 3.914904 3.914885 0.000000 20 O 2.083826 2.069143 3.322689 2.083505 0.000000 21 O 2.083822 3.322691 2.069134 2.083504 2.332254 22 H 5.710091 5.234202 4.561330 4.084609 4.889235 23 H 5.708234 4.560125 5.234234 4.082825 4.310810 21 22 23 21 O 0.000000 22 H 4.312843 0.000000 23 H 4.888448 2.276309 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): 1.8343193 0.7625351 0.7247699 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0883722110 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585124342375E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027399 0.000006533 -0.000095031 2 6 -0.000129601 -0.000021063 -0.000025069 3 6 -0.000204553 0.000014607 0.000074576 4 6 -0.000205843 -0.000014891 0.000075269 5 6 -0.000130707 0.000020761 -0.000023025 6 6 -0.000027244 -0.000007252 -0.000095392 7 1 -0.000013980 -0.000001495 -0.000014081 8 1 -0.000009802 -0.000002127 -0.000001621 9 1 -0.000017062 -0.000003040 0.000020053 10 1 -0.000017066 0.000003178 0.000020473 11 1 -0.000009993 0.000002093 -0.000001282 12 1 -0.000014519 0.000001628 -0.000014253 13 6 0.000178561 -0.000000035 -0.000036067 14 6 0.000093886 -0.000000335 0.000067802 15 6 0.000093905 0.000001012 0.000068167 16 1 0.000007721 0.000000012 -0.000006912 17 1 0.000007289 0.000001510 0.000009882 18 1 0.000007301 -0.000001457 0.000009963 19 1 0.000021353 -0.000000022 -0.000007375 20 8 0.000189841 0.000004796 0.000002695 21 8 0.000189966 -0.000004501 0.000003436 22 1 0.000008789 -0.000002229 -0.000015849 23 1 0.000009156 0.000002318 -0.000016357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205843 RMS 0.000064586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034345381 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62655 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940904 0.770369 1.435453 2 6 0 -1.743509 1.420582 0.348996 3 6 0 -2.415408 0.731839 -0.585713 4 6 0 -2.416599 -0.729957 -0.586236 5 6 0 -1.745332 -1.420470 0.347621 6 6 0 -0.940848 -0.772349 1.433934 7 1 0 0.108584 1.134139 1.353285 8 1 0 -1.740121 2.509437 0.369541 9 1 0 -2.990033 1.224628 -1.366562 10 1 0 -2.992453 -1.221248 -1.367126 11 1 0 -1.743687 -2.509343 0.367354 12 1 0 0.108513 -1.135942 1.349051 13 6 0 2.715853 -0.000818 0.347760 14 6 0 1.152757 -0.671457 -1.187204 15 6 0 1.153188 0.672965 -1.186255 16 1 0 3.777403 -0.000975 0.067771 17 1 0 0.622417 -1.447715 -1.695053 18 1 0 0.623342 1.450271 -1.693015 19 1 0 2.496865 -0.001484 1.422763 20 8 0 2.080009 -1.166320 -0.253613 21 8 0 2.080781 1.165927 -0.252011 22 1 0 -1.310336 1.136123 2.416098 23 1 0 -1.308341 -1.140022 2.414574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499114 0.000000 3 C 2.502151 1.341453 0.000000 4 C 2.918198 2.439780 1.461796 0.000000 5 C 2.574928 2.841052 2.439784 1.341454 0.000000 6 C 1.542719 2.574937 2.918199 2.502145 1.499110 7 H 1.113779 2.126239 3.208129 3.689599 3.312761 8 H 2.190725 1.089054 2.127998 3.444532 3.929971 9 H 3.500939 2.129639 1.087548 2.181316 3.388842 10 H 4.003728 3.388835 2.181315 1.087549 2.129638 11 H 3.541441 3.929968 3.444533 2.127995 1.089054 12 H 2.177788 3.311481 3.688102 3.207234 2.126160 13 C 3.892259 4.680415 5.266688 5.267453 4.681622 14 C 3.652479 3.889073 3.881086 3.620067 3.363871 15 C 3.356794 3.362556 3.619254 3.882215 3.890587 16 H 4.972720 5.707922 6.270164 6.270949 5.709105 17 H 4.142938 4.242978 3.899932 3.313649 3.127218 18 H 3.563207 3.126127 3.313044 3.901230 4.244521 19 H 3.523375 4.599567 5.357440 5.358067 4.600618 20 O 3.966059 4.655587 4.891020 4.529960 3.880632 21 O 3.483473 3.879594 4.529405 4.892087 4.657054 22 H 1.109919 2.131072 3.224205 3.704063 3.317225 23 H 2.177907 3.318535 3.705561 3.225097 2.131175 6 7 8 9 10 6 C 0.000000 7 H 2.177730 0.000000 8 H 3.541453 2.505375 0.000000 9 H 4.003731 4.123977 2.495409 0.000000 10 H 3.500933 4.750254 4.301436 2.445877 0.000000 11 H 2.190729 4.204513 5.018782 4.301440 2.495401 12 H 1.113805 2.270085 4.203055 4.748456 4.123213 13 C 3.891850 3.016134 5.114446 6.082578 6.083999 14 C 3.356147 3.287028 4.572776 4.559607 4.185380 15 C 3.652302 2.784447 3.763558 4.183674 4.561480 16 H 4.972254 4.049847 6.069291 7.025497 7.027015 17 H 3.562369 4.027698 5.050067 4.505454 3.636771 18 H 4.143011 3.105617 3.310879 3.635102 4.507459 19 H 3.523099 2.645440 5.036472 6.276124 6.277254 20 O 3.482615 3.429395 5.337875 5.714947 5.193535 21 O 3.966052 2.543138 4.097638 5.192189 5.716624 22 H 2.177942 1.772825 2.501820 4.139775 4.764399 23 H 1.109905 2.881981 4.205608 4.766199 4.140542 11 12 13 14 15 11 H 0.000000 12 H 2.506113 0.000000 13 C 5.116696 3.014849 0.000000 14 C 3.766147 2.781866 2.291100 0.000000 15 C 4.575224 3.285007 2.291093 1.344422 0.000000 16 H 6.071580 4.048528 1.097853 2.985510 2.985511 17 H 3.313461 3.102881 3.263291 1.068526 2.244521 18 H 5.052374 4.025880 3.263285 2.244517 1.068526 19 H 5.038405 2.645119 1.097082 3.011215 3.011200 20 O 4.099995 2.540916 1.457512 1.405802 2.260927 21 O 5.340204 3.428096 1.457510 2.260928 1.405793 22 H 4.204113 2.883400 4.666997 4.724188 4.388669 23 H 2.501136 1.772803 4.665152 4.387409 4.723560 16 17 18 19 20 16 H 0.000000 17 H 3.892883 0.000000 18 H 3.892889 2.897987 0.000000 19 H 1.864345 3.914833 3.914812 0.000000 20 O 2.083857 2.069181 3.322696 2.083470 0.000000 21 O 2.083854 3.322698 2.069172 2.083469 2.332248 22 H 5.717754 5.226214 4.552209 4.095808 4.891118 23 H 5.715741 4.550993 5.226213 4.093843 4.312868 21 22 23 21 O 0.000000 22 H 4.315017 0.000000 23 H 4.890218 2.276146 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): 1.8407045 0.7571588 0.7189334 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7871835015 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585504435986E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027594 0.000006320 -0.000081913 2 6 -0.000115582 -0.000020777 -0.000021582 3 6 -0.000177065 0.000014370 0.000069259 4 6 -0.000178434 -0.000014674 0.000069971 5 6 -0.000116672 0.000020425 -0.000019304 6 6 -0.000027480 -0.000007116 -0.000082250 7 1 -0.000013680 -0.000001446 -0.000012004 8 1 -0.000008668 -0.000002099 -0.000001355 9 1 -0.000013911 -0.000002968 0.000018786 10 1 -0.000013895 0.000003134 0.000019250 11 1 -0.000008851 0.000002061 -0.000000979 12 1 -0.000014285 0.000001584 -0.000012174 13 6 0.000152792 -0.000000056 -0.000028706 14 6 0.000087832 -0.000000238 0.000052921 15 6 0.000087841 0.000001015 0.000053344 16 1 0.000006970 0.000000012 -0.000005331 17 1 0.000007024 0.000001214 0.000007671 18 1 0.000007038 -0.000001153 0.000007771 19 1 0.000017831 -0.000000030 -0.000005958 20 8 0.000166535 0.000003940 0.000001032 21 8 0.000166665 -0.000003628 0.000001959 22 1 0.000007603 -0.000002155 -0.000014919 23 1 0.000007986 0.000002265 -0.000015490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178434 RMS 0.000056603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037953313 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88427 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722819 0.769611 1.455212 2 6 0 -1.096176 1.351070 0.114699 3 6 0 -2.044751 0.698442 -0.685356 4 6 0 -2.045482 -0.696479 -0.686154 5 6 0 -1.097986 -1.351095 0.113332 6 6 0 -0.723514 -0.771593 1.454288 7 1 0 0.268460 1.158216 1.765361 8 1 0 -0.952821 2.427856 0.027962 9 1 0 -2.644889 1.252666 -1.400095 10 1 0 -2.646100 -1.249188 -1.401699 11 1 0 -0.955114 -2.427757 0.024880 12 1 0 0.267563 -1.161454 1.763534 13 6 0 2.340724 -0.000717 0.378014 14 6 0 0.594970 -0.706946 -0.967436 15 6 0 0.595011 0.708296 -0.966180 16 1 0 3.382752 -0.000705 0.031159 17 1 0 0.363832 -1.408676 -1.748352 18 1 0 0.365000 1.410911 -1.746761 19 1 0 2.198308 -0.001577 1.466377 20 8 0 1.677315 -1.164840 -0.180849 21 8 0 1.677865 1.164520 -0.179019 22 1 0 -1.443232 1.141956 2.212315 23 1 0 -1.443927 -1.144188 2.211281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508133 0.000000 3 C 2.516863 1.402072 0.000000 4 C 2.912784 2.394787 1.394922 0.000000 5 C 2.537477 2.702166 2.394759 1.401945 0.000000 6 C 1.541204 2.537532 2.912859 2.516890 1.508050 7 H 1.108982 2.150374 3.401228 3.847617 3.300457 8 H 2.199936 1.089744 2.166104 3.386051 3.782702 9 H 3.475698 2.168593 1.085441 2.160594 3.385697 10 H 3.992054 3.385715 2.160563 1.085464 2.168493 11 H 3.510409 3.782525 3.385981 2.166055 1.089695 12 H 2.192016 3.300185 3.847476 3.401082 2.150315 13 C 3.337522 3.702559 4.566396 4.566765 3.703822 14 C 3.128260 2.875139 3.003800 2.655413 2.109286 15 C 2.757458 2.107504 2.654675 3.003999 2.876225 16 H 4.413279 4.679217 5.519057 5.519454 4.680525 17 H 4.023501 3.635763 3.372118 2.727688 2.367718 18 H 3.441983 2.367203 2.727837 3.372893 3.637162 19 H 3.021232 3.809241 4.808694 4.808954 3.810182 20 O 3.489905 3.756248 4.192865 3.786015 2.797056 21 O 2.930861 2.795778 3.785693 4.193306 3.757543 22 H 1.109432 2.136391 2.992495 3.484777 3.277229 23 H 2.180427 3.277636 3.485223 2.992899 2.136323 6 7 8 9 10 6 C 0.000000 7 H 2.192018 0.000000 8 H 3.510478 2.474281 0.000000 9 H 3.992093 4.303097 2.506694 0.000000 10 H 3.475786 4.931584 4.293225 2.501855 0.000000 11 H 2.199937 4.169605 4.855614 4.293182 2.506708 12 H 1.108990 2.319671 4.169496 4.931420 4.303002 13 C 3.337988 2.749933 4.107060 5.439575 5.440080 14 C 2.758138 3.324698 3.635033 3.811032 3.314687 15 C 3.128457 2.787540 2.518132 3.313846 3.811327 16 H 4.413727 3.748249 4.969418 6.320751 6.321301 17 H 3.441670 4.352494 4.428074 4.031926 3.034023 18 H 4.024288 3.522524 2.433202 3.033917 4.032607 19 H 3.021608 2.271305 4.230934 5.765965 5.766341 20 O 2.931262 3.342034 4.457430 5.100230 4.493273 21 O 3.490393 2.401473 2.925640 4.492772 5.100745 22 H 2.180428 1.769158 2.581751 3.808641 4.497283 23 H 1.109442 2.903822 4.215159 4.497694 3.809181 11 12 13 14 15 11 H 0.000000 12 H 2.474142 0.000000 13 C 4.108256 2.750449 0.000000 14 C 2.519651 2.787825 2.314444 0.000000 15 C 3.635920 3.324835 2.314535 1.415243 0.000000 16 H 4.970684 3.748715 1.098241 3.044289 3.044482 17 H 2.433618 3.521893 3.226745 1.075025 2.268657 18 H 4.429084 4.353014 3.226584 2.268381 1.075118 19 H 4.231824 2.271870 1.097641 2.998614 2.998636 20 O 2.926938 2.401674 1.451765 1.414162 2.301470 21 O 4.458543 3.342547 1.451704 2.301445 1.414333 22 H 4.214971 2.904121 4.357600 4.205178 3.800700 23 H 2.582021 1.769173 4.357978 3.801647 4.205380 16 17 18 19 20 16 H 0.000000 17 H 3.776628 0.000000 18 H 3.776306 2.819587 0.000000 19 H 1.860849 3.959762 3.959848 0.000000 20 O 2.075735 2.059553 3.287665 2.082779 0.000000 21 O 2.075709 3.287982 2.059645 2.082780 2.329360 22 H 5.417863 5.045600 4.360770 3.889075 4.559205 23 H 5.418239 4.360807 5.046468 3.889257 3.932539 21 22 23 21 O 0.000000 22 H 3.931950 0.000000 23 H 4.559523 2.286144 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): 1.9036977 1.1009530 1.0258718 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 383.5220066900 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.013017 0.000002 -0.004457 Rot= 0.999988 0.000004 0.004850 0.000000 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669641260907E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-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=8.57D-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=8.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.02D-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 -0.000560324 0.000125898 0.000745915 2 6 0.015031286 -0.002755933 -0.005202197 3 6 -0.002443361 -0.005208835 -0.002760627 4 6 -0.002450109 0.005224294 -0.002766902 5 6 0.015039408 0.002743900 -0.005192295 6 6 -0.000560154 -0.000123391 0.000750933 7 1 -0.000060371 -0.000039113 0.000224016 8 1 -0.000062946 -0.000074524 -0.000033339 9 1 -0.000575146 0.000175523 0.000661924 10 1 -0.000576576 -0.000175720 0.000662274 11 1 -0.000066823 0.000069095 -0.000030369 12 1 -0.000058926 0.000039190 0.000221560 13 6 -0.000798328 -0.000001815 -0.000468352 14 6 -0.011885814 -0.007586690 0.008267774 15 6 -0.011896105 0.007585125 0.008261256 16 1 -0.000077847 0.000000077 -0.000054898 17 1 0.001239101 0.000757559 -0.000860924 18 1 0.001248676 -0.000755643 -0.000847114 19 1 -0.000012038 -0.000000088 -0.000027769 20 8 -0.000101050 0.000432644 -0.000647109 21 8 -0.000114470 -0.000431880 -0.000655507 22 1 -0.000130405 0.000048863 -0.000125312 23 1 -0.000127678 -0.000048536 -0.000122939 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039408 RMS 0.004080391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014421 at pt 46 Maximum DWI gradient std dev = 0.023600293 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723493 0.769750 1.456086 2 6 0 -1.079334 1.347901 0.108714 3 6 0 -2.047426 0.692635 -0.688376 4 6 0 -2.048157 -0.690660 -0.689173 5 6 0 -1.081141 -1.347935 0.107353 6 6 0 -0.724184 -0.771729 1.455164 7 1 0 0.267842 1.157609 1.768422 8 1 0 -0.953949 2.427488 0.027734 9 1 0 -2.653149 1.255475 -1.391456 10 1 0 -2.654380 -1.251995 -1.393058 11 1 0 -0.956269 -2.427405 0.024672 12 1 0 0.266963 -1.160842 1.766573 13 6 0 2.339820 -0.000718 0.377474 14 6 0 0.581636 -0.715159 -0.957930 15 6 0 0.581673 0.716501 -0.956674 16 1 0 3.381812 -0.000703 0.030395 17 1 0 0.379990 -1.400758 -1.762571 18 1 0 0.381212 1.403052 -1.760909 19 1 0 2.198184 -0.001577 1.466015 20 8 0 1.677288 -1.164491 -0.181383 21 8 0 1.677831 1.164170 -0.179556 22 1 0 -1.444929 1.142648 2.210853 23 1 0 -1.445597 -1.144880 2.209842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508739 0.000000 3 C 2.521401 1.414896 0.000000 4 C 2.913704 2.393945 1.383295 0.000000 5 C 2.536057 2.695837 2.393913 1.414774 0.000000 6 C 1.541480 2.536118 2.913777 2.521440 1.508650 7 H 1.109384 2.146095 3.407715 3.849639 3.294944 8 H 2.200316 1.089856 2.172147 3.381433 3.778404 9 H 3.473902 2.176223 1.085362 2.155611 3.390484 10 H 3.991666 3.390509 2.155587 1.085384 2.176125 11 H 3.510688 3.778246 3.381377 2.172113 1.089809 12 H 2.191938 3.294663 3.849487 3.407571 2.146019 13 C 3.337801 3.685324 4.567790 4.568161 3.686588 14 C 3.120223 2.855305 2.994413 2.643603 2.073659 15 C 2.743667 2.071874 2.642861 2.994605 2.856396 16 H 4.413584 4.661190 5.520324 5.520723 4.662500 17 H 4.035906 3.631317 3.380612 2.748148 2.373670 18 H 3.459842 2.373126 2.748327 3.381431 3.632742 19 H 3.021794 3.795455 4.811292 4.811557 3.796394 20 O 3.490895 3.741021 4.192786 3.789631 2.779559 21 O 2.932107 2.778275 3.789299 4.193219 3.742314 22 H 1.108692 2.143543 2.995170 3.483541 3.280253 23 H 2.180686 3.280677 3.484010 2.995610 2.143482 6 7 8 9 10 6 C 0.000000 7 H 2.191939 0.000000 8 H 3.510746 2.476965 0.000000 9 H 3.991705 4.304253 2.504994 0.000000 10 H 3.474000 4.933612 4.295196 2.507470 0.000000 11 H 2.200325 4.170304 4.854894 4.295163 2.505021 12 H 1.109395 2.318452 4.170167 4.933436 4.304164 13 C 3.338263 2.751282 4.106996 5.443976 5.444494 14 C 2.744338 3.322457 3.633976 3.812502 3.308977 15 C 3.120426 2.778347 2.500934 3.308111 3.812800 16 H 4.414029 3.749564 4.969401 6.326168 6.326734 17 H 3.459581 4.361849 4.431710 4.048856 3.060404 18 H 4.036670 3.539671 2.455884 3.060330 4.049618 19 H 3.022166 2.271867 4.231424 5.768947 5.769334 20 O 2.932511 3.343714 4.457516 5.106192 4.498796 21 O 3.491374 2.404731 2.926637 4.498269 5.106710 22 H 2.180684 1.769055 2.580288 3.801205 4.492801 23 H 1.108700 2.903822 4.214869 4.493243 3.801778 11 12 13 14 15 11 H 0.000000 12 H 2.476832 0.000000 13 C 4.108221 2.751767 0.000000 14 C 2.502488 2.778592 2.320548 0.000000 15 C 3.634893 3.322580 2.320654 1.431660 0.000000 16 H 4.970700 3.750003 1.098276 3.054214 3.054418 17 H 2.456386 3.539095 3.221931 1.076176 2.274408 18 H 4.432782 4.362309 3.221708 2.274151 1.076258 19 H 4.232338 2.272410 1.097717 2.999656 2.999694 20 O 2.927974 2.404904 1.451082 1.416114 2.310754 21 O 4.458654 3.344196 1.451025 2.310711 1.416292 22 H 4.214671 2.904140 4.358084 4.195188 3.784435 23 H 2.580557 1.769068 4.358447 3.785381 4.195400 16 17 18 19 20 16 H 0.000000 17 H 3.766406 0.000000 18 H 3.766020 2.803811 0.000000 19 H 1.860640 3.960720 3.960733 0.000000 20 O 2.074766 2.058874 3.281310 2.082695 0.000000 21 O 2.074743 3.281643 2.058875 2.082699 2.328662 22 H 5.418402 5.058394 4.379212 3.890541 4.560036 23 H 5.418764 4.379304 5.059254 3.890702 3.933287 21 22 23 21 O 0.000000 22 H 3.932703 0.000000 23 H 4.560344 2.287529 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): 1.9066047 1.1037300 1.0281595 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 383.6420970554 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000090 0.000001 -0.000109 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106353112339E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=8.50D-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=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.91D-08 Max=9.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.54D-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 -0.001106413 0.000216101 0.001508448 2 6 0.029919596 -0.005839976 -0.011176374 3 6 -0.004412693 -0.008970178 -0.005142338 4 6 -0.004407798 0.008984497 -0.005132576 5 6 0.029901627 0.005828626 -0.011153962 6 6 -0.001102634 -0.000214305 0.001510432 7 1 -0.000107023 -0.000107425 0.000498654 8 1 -0.000149372 -0.000120973 -0.000050516 9 1 -0.001231374 0.000415404 0.001371218 10 1 -0.001233155 -0.000415094 0.001370972 11 1 -0.000146998 0.000121609 -0.000051798 12 1 -0.000105567 0.000107552 0.000497379 13 6 -0.001707230 0.000001908 -0.001018316 14 6 -0.023905583 -0.014285367 0.016981425 15 6 -0.023918636 0.014275100 0.017005001 16 1 -0.000152492 0.000000318 -0.000121716 17 1 0.002386226 0.001393521 -0.001836070 18 1 0.002385857 -0.001391365 -0.001832147 19 1 -0.000019117 -0.000000093 -0.000054774 20 8 -0.000164164 0.000858062 -0.001314504 21 8 -0.000167543 -0.000858389 -0.001313813 22 1 -0.000278628 0.000128583 -0.000273230 23 1 -0.000276887 -0.000128117 -0.000271396 ------------------------------------------------------------------- Cartesian Forces: Max 0.029919596 RMS 0.008106791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015062 at pt 13 Maximum DWI gradient std dev = 0.011047475 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51542 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724110 0.769860 1.456908 2 6 0 -1.062409 1.344590 0.102303 3 6 0 -2.049860 0.687742 -0.691229 4 6 0 -2.050588 -0.685759 -0.692020 5 6 0 -1.064225 -1.344629 0.100955 6 6 0 -0.724799 -0.771838 1.455987 7 1 0 0.267119 1.156853 1.771886 8 1 0 -0.954868 2.426883 0.027426 9 1 0 -2.661723 1.258506 -1.382195 10 1 0 -2.662967 -1.255024 -1.383799 11 1 0 -0.957166 -2.426794 0.024352 12 1 0 0.266249 -1.160085 1.770032 13 6 0 2.338829 -0.000717 0.376885 14 6 0 0.568135 -0.723087 -0.948211 15 6 0 0.568166 0.724423 -0.946941 16 1 0 3.380772 -0.000701 0.029525 17 1 0 0.395477 -1.391955 -1.775469 18 1 0 0.396689 1.394260 -1.773781 19 1 0 2.198073 -0.001577 1.465636 20 8 0 1.677212 -1.164122 -0.181938 21 8 0 1.677754 1.163801 -0.180111 22 1 0 -1.446900 1.143597 2.208862 23 1 0 -1.447558 -1.145825 2.207861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509872 0.000000 3 C 2.525638 1.426956 0.000000 4 C 2.914835 2.393692 1.373501 0.000000 5 C 2.534827 2.689219 2.393650 1.426826 0.000000 6 C 1.541698 2.534897 2.914909 2.525680 1.509772 7 H 1.109734 2.142521 3.414000 3.851989 3.289666 8 H 2.200544 1.090197 2.177174 3.377387 3.773813 9 H 3.471833 2.183793 1.085165 2.151742 3.395298 10 H 3.991107 3.395332 2.151718 1.085186 2.183689 11 H 3.510716 3.773657 3.377332 2.177146 1.090143 12 H 2.191699 3.289383 3.851834 3.413857 2.142436 13 C 3.337938 3.667923 4.568964 4.569335 3.669198 14 C 3.111813 2.835056 2.985026 2.631490 2.037562 15 C 2.729566 2.035754 2.630741 2.985209 2.836153 16 H 4.413756 4.642947 5.521341 5.521739 4.644270 17 H 4.046625 3.624933 3.388272 2.766913 2.377801 18 H 3.476121 2.377210 2.767073 3.389078 3.626350 19 H 3.022307 3.781743 4.813747 4.814011 3.782688 20 O 3.491769 3.725580 4.192833 3.792824 2.761899 21 O 2.933252 2.760604 3.792490 4.193263 3.726884 22 H 1.107945 2.150772 2.996981 3.482255 3.283441 23 H 2.181091 3.283882 3.482737 2.997436 2.150703 6 7 8 9 10 6 C 0.000000 7 H 2.191698 0.000000 8 H 3.510773 2.479792 0.000000 9 H 3.991146 4.305424 2.503096 0.000000 10 H 3.471937 4.935677 4.297161 2.513531 0.000000 11 H 2.200558 4.170765 4.853678 4.297130 2.503136 12 H 1.109746 2.316939 4.170628 4.935497 4.305342 13 C 3.338399 2.752812 4.106555 5.448443 5.448969 14 C 2.730242 3.320198 3.632315 3.814058 3.303440 15 C 3.112012 2.769413 2.483423 3.302556 3.814351 16 H 4.414200 3.751078 4.968997 6.331690 6.332266 17 H 3.475899 4.369969 4.433664 4.065228 3.086460 18 H 4.047359 3.555968 2.477370 3.086366 4.065992 19 H 3.022677 2.272517 4.231654 5.771964 5.772358 20 O 2.933657 3.345552 4.457240 5.112348 4.504430 21 O 3.492245 2.408367 2.927310 4.503891 5.112869 22 H 2.181087 1.768894 2.578290 3.792715 4.487696 23 H 1.107954 2.903880 4.214413 4.488152 3.793306 11 12 13 14 15 11 H 0.000000 12 H 2.479656 0.000000 13 C 4.107763 2.753285 0.000000 14 C 2.484963 2.769647 2.326597 0.000000 15 C 3.633211 3.320311 2.326713 1.447511 0.000000 16 H 4.970278 3.751505 1.098319 3.064104 3.064318 17 H 2.477881 3.555424 3.216332 1.077753 2.279328 18 H 4.434711 4.370389 3.216089 2.279061 1.077845 19 H 4.232554 2.273047 1.097812 3.000655 3.000701 20 O 2.928626 2.408531 1.450356 1.418357 2.319874 21 O 4.458361 3.346020 1.450298 2.319823 1.418544 22 H 4.214216 2.904204 4.358593 4.184733 3.767664 23 H 2.578581 1.768907 4.358953 3.768623 4.184943 16 17 18 19 20 16 H 0.000000 17 H 3.755739 0.000000 18 H 3.755340 2.786216 0.000000 19 H 1.860428 3.960715 3.960703 0.000000 20 O 2.073736 2.057692 3.273992 2.082620 0.000000 21 O 2.073712 3.274338 2.057674 2.082624 2.327923 22 H 5.418980 5.069347 4.395805 3.892253 4.560874 23 H 5.419338 4.395939 5.070183 3.892406 3.933912 21 22 23 21 O 0.000000 22 H 3.933327 0.000000 23 H 4.561179 2.289423 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): 1.9096950 1.1066340 1.0304704 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 383.7779173120 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168356944734E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.11D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.98D-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 -0.001362414 0.000227217 0.001893686 2 6 0.040975268 -0.008426554 -0.016357150 3 6 -0.005341437 -0.010187596 -0.006526074 4 6 -0.005338133 0.010205299 -0.006512985 5 6 0.040955783 0.008417285 -0.016328028 6 6 -0.001358841 -0.000225035 0.001897595 7 1 -0.000164456 -0.000170379 0.000773513 8 1 -0.000136785 -0.000188349 -0.000090597 9 1 -0.001747140 0.000625292 0.001981733 10 1 -0.001749663 -0.000625045 0.001981263 11 1 -0.000131679 0.000189187 -0.000093528 12 1 -0.000162804 0.000170280 0.000772451 13 6 -0.002566165 0.000002430 -0.001514445 14 6 -0.033031283 -0.018552638 0.023814159 15 6 -0.033041355 0.018534606 0.023845262 16 1 -0.000223324 0.000000466 -0.000188079 17 1 0.003060189 0.001983107 -0.002307478 18 1 0.003056374 -0.001981531 -0.002301990 19 1 -0.000023793 -0.000000156 -0.000079332 20 8 -0.000387734 0.001222923 -0.001841551 21 8 -0.000390521 -0.001221859 -0.001839557 22 1 -0.000445849 0.000225215 -0.000490511 23 1 -0.000444238 -0.000224165 -0.000488357 ------------------------------------------------------------------- Cartesian Forces: Max 0.040975268 RMS 0.011081353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006535472 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77311 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724631 0.769936 1.457633 2 6 0 -1.045440 1.341018 0.095340 3 6 0 -2.051923 0.683845 -0.693818 4 6 0 -2.052650 -0.681854 -0.694605 5 6 0 -1.047262 -1.341060 0.094002 6 6 0 -0.725319 -0.771914 1.456715 7 1 0 0.266234 1.155989 1.775928 8 1 0 -0.955233 2.425944 0.026877 9 1 0 -2.670518 1.261768 -1.372259 10 1 0 -2.671775 -1.258284 -1.373866 11 1 0 -0.957504 -2.425850 0.023787 12 1 0 0.265371 -1.159222 1.774069 13 6 0 2.337715 -0.000716 0.376235 14 6 0 0.554418 -0.730518 -0.938198 15 6 0 0.554447 0.731845 -0.936918 16 1 0 3.379616 -0.000698 0.028545 17 1 0 0.409837 -1.382352 -1.786673 18 1 0 0.411026 1.384666 -1.784956 19 1 0 2.197953 -0.001578 1.465227 20 8 0 1.677051 -1.163732 -0.182516 21 8 0 1.677591 1.163411 -0.180689 22 1 0 -1.449309 1.144832 2.206085 23 1 0 -1.449960 -1.147054 2.205095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511587 0.000000 3 C 2.529399 1.437934 0.000000 4 C 2.916069 2.393845 1.365699 0.000000 5 C 2.533749 2.682079 2.393793 1.437796 0.000000 6 C 1.541850 2.533831 2.916145 2.529445 1.511476 7 H 1.110027 2.139883 3.420002 3.854662 3.284721 8 H 2.200591 1.090820 2.181064 3.373910 3.768725 9 H 3.469390 2.191120 1.084867 2.149103 3.399940 10 H 3.990292 3.399985 2.149080 1.084888 2.191011 11 H 3.510441 3.768574 3.373857 2.181044 1.090760 12 H 2.191321 3.284441 3.854505 3.419861 2.139788 13 C 3.337857 3.650327 4.569744 4.570115 3.651609 14 C 3.102795 2.814073 2.975425 2.618876 2.000895 15 C 2.715026 1.999071 2.618123 2.975603 2.815173 16 H 4.413730 4.624477 5.521958 5.522358 4.625808 17 H 4.055230 3.616151 3.394667 2.783371 2.379450 18 H 3.490272 2.378805 2.783496 3.395448 3.617550 19 H 3.022712 3.768123 4.815882 4.816147 3.769070 20 O 3.492455 3.709842 4.192876 3.795406 2.744045 21 O 2.934211 2.742742 3.795071 4.193306 3.711153 22 H 1.107197 2.157973 2.997515 3.480633 3.286669 23 H 2.181663 3.287127 3.481127 2.997983 2.157896 6 7 8 9 10 6 C 0.000000 7 H 2.191319 0.000000 8 H 3.510497 2.482729 0.000000 9 H 3.990332 4.306597 2.501018 0.000000 10 H 3.469500 4.937793 4.299085 2.520053 0.000000 11 H 2.200613 4.170984 4.851796 4.299056 2.501073 12 H 1.110040 2.315211 4.170847 4.937612 4.306522 13 C 3.338317 2.754658 4.105391 5.452843 5.453377 14 C 2.715704 3.317897 3.629554 3.815471 3.297979 15 C 3.102993 2.760887 2.465361 3.297081 3.815763 16 H 4.414174 3.752922 4.967848 6.337207 6.337792 17 H 3.490097 4.376748 4.433452 4.080649 3.111613 18 H 4.055927 3.571156 2.496731 3.111485 4.081402 19 H 3.023079 2.273331 4.231347 5.774892 5.775293 20 O 2.934618 3.347688 4.456292 5.118583 4.510048 21 O 3.492929 2.412537 2.927257 4.509497 5.119108 22 H 2.181658 1.768685 2.575715 3.782800 4.481678 23 H 1.107207 2.904051 4.213751 4.482147 3.783406 11 12 13 14 15 11 H 0.000000 12 H 2.482591 0.000000 13 C 4.106577 2.755120 0.000000 14 C 2.466876 2.761110 2.332487 0.000000 15 C 3.630426 3.318003 2.332608 1.462363 0.000000 16 H 4.969105 3.753338 1.098383 3.073918 3.074137 17 H 2.497254 3.570650 3.209954 1.079676 2.283161 18 H 4.434463 4.377127 3.209698 2.282884 1.079775 19 H 4.232228 2.273850 1.097924 3.001502 3.001553 20 O 2.928546 2.412692 1.449582 1.420927 2.328642 21 O 4.457392 3.348144 1.449524 2.328585 1.421121 22 H 4.213558 2.904381 4.359150 4.173533 3.750209 23 H 2.576031 1.768698 4.359508 3.751177 4.173745 16 17 18 19 20 16 H 0.000000 17 H 3.744806 0.000000 18 H 3.744403 2.767018 0.000000 19 H 1.860210 3.959640 3.959605 0.000000 20 O 2.072661 2.055953 3.265726 2.082546 0.000000 21 O 2.072636 3.266083 2.055922 2.082550 2.327144 22 H 5.419635 5.077914 4.409851 3.894310 4.561690 23 H 5.419992 4.410037 5.078718 3.894457 3.934357 21 22 23 21 O 0.000000 22 H 3.933770 0.000000 23 H 4.561994 2.291886 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): 1.9131654 1.1097535 1.0328788 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 383.9397829487 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245707594000E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.39D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-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 -0.001311940 0.000176365 0.001883061 2 6 0.047979863 -0.010493212 -0.020513397 3 6 -0.005241291 -0.009489359 -0.006921916 4 6 -0.005242450 0.009508798 -0.006908770 5 6 0.047970733 0.010489412 -0.020485154 6 6 -0.001308923 -0.000173543 0.001889378 7 1 -0.000234371 -0.000215328 0.001036525 8 1 -0.000010273 -0.000290740 -0.000164335 9 1 -0.002085339 0.000784136 0.002463667 10 1 -0.002088548 -0.000783979 0.002463228 11 1 -0.000003544 0.000291763 -0.000168132 12 1 -0.000232549 0.000215073 0.001035753 13 6 -0.003342903 0.000002293 -0.001933857 14 6 -0.039075062 -0.020286953 0.028622296 15 6 -0.039073500 0.020258926 0.028651800 16 1 -0.000287847 0.000000588 -0.000245422 17 1 0.003258172 0.002449547 -0.002313422 18 1 0.003251290 -0.002447587 -0.002306775 19 1 -0.000031024 -0.000000178 -0.000101193 20 8 -0.000814628 0.001500694 -0.002225970 21 8 -0.000818518 -0.001498436 -0.002224210 22 1 -0.000629380 0.000326884 -0.000767784 23 1 -0.000627968 -0.000325162 -0.000765373 ------------------------------------------------------------------- Cartesian Forces: Max 0.047979863 RMS 0.012978654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004540782 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03079 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725040 0.769982 1.458224 2 6 0 -1.028467 1.337198 0.087868 3 6 0 -2.053595 0.680814 -0.696135 4 6 0 -2.054323 -0.678817 -0.696917 5 6 0 -1.030289 -1.337240 0.086539 6 6 0 -0.725727 -0.771958 1.457308 7 1 0 0.265145 1.155077 1.780565 8 1 0 -0.954877 2.424640 0.026030 9 1 0 -2.679420 1.265220 -1.361662 10 1 0 -2.680691 -1.261736 -1.363270 11 1 0 -0.957119 -2.424541 0.022924 12 1 0 0.264290 -1.158311 1.778704 13 6 0 2.336471 -0.000715 0.375524 14 6 0 0.540545 -0.737408 -0.927914 15 6 0 0.540577 0.738724 -0.926625 16 1 0 3.378337 -0.000696 0.027461 17 1 0 0.422730 -1.372121 -1.795983 18 1 0 0.423886 1.374443 -1.794237 19 1 0 2.197808 -0.001579 1.464780 20 8 0 1.676776 -1.163325 -0.183115 21 8 0 1.677316 1.163005 -0.181287 22 1 0 -1.452221 1.146335 2.202415 23 1 0 -1.452867 -1.148548 2.201434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513829 0.000000 3 C 2.532642 1.447891 0.000000 4 C 2.917302 2.394282 1.359632 0.000000 5 C 2.532802 2.674439 2.394217 1.447746 0.000000 6 C 1.541941 2.532895 2.917379 2.532692 1.513707 7 H 1.110256 2.138183 3.425715 3.857593 3.280171 8 H 2.200431 1.091682 2.183949 3.370887 3.763122 9 H 3.466500 2.198173 1.084488 2.147537 3.404368 10 H 3.989146 3.404425 2.147515 1.084508 2.198061 11 H 3.509833 3.762976 3.370836 2.183937 1.091615 12 H 2.190844 3.279896 3.857435 3.425578 2.138077 13 C 3.337523 3.632570 4.570078 4.570452 3.633853 14 C 3.093152 2.792419 2.965575 2.605788 1.963781 15 C 2.700049 1.961955 2.605035 2.965754 2.793519 16 H 4.413472 4.605815 5.522131 5.522533 4.607150 17 H 4.061507 3.604896 3.399469 2.797214 2.378312 18 H 3.501986 2.377612 2.797295 3.400222 3.606268 19 H 3.022977 3.754606 4.817639 4.817905 3.755550 20 O 3.492906 3.693831 4.192816 3.797347 2.726016 21 O 2.934923 2.724711 3.797008 4.193246 3.695143 22 H 1.106460 2.165018 2.996657 3.478481 3.289848 23 H 2.182396 3.290320 3.478986 2.997138 2.164938 6 7 8 9 10 6 C 0.000000 7 H 2.190842 0.000000 8 H 3.509887 2.485686 0.000000 9 H 3.989186 4.307690 2.498798 0.000000 10 H 3.466617 4.939903 4.300925 2.526957 0.000000 11 H 2.200462 4.170960 4.849182 4.300900 2.498870 12 H 1.110269 2.313390 4.170824 4.939720 4.307623 13 C 3.337983 2.756880 4.103348 5.457066 5.457609 14 C 2.700727 3.315601 3.625582 3.816652 3.292539 15 C 3.093351 2.752833 2.446680 3.291631 3.816945 16 H 4.413916 3.755150 4.965783 6.342604 6.343200 17 H 3.501864 4.382152 4.430905 4.094818 3.135386 18 H 4.062166 3.585043 2.513418 3.135213 4.095556 19 H 3.023342 2.274370 4.230361 5.777622 5.778029 20 O 2.935332 3.350184 4.454529 5.124768 4.515526 21 O 3.493378 2.417262 2.926284 4.514962 5.125298 22 H 2.182389 1.768440 2.572560 3.771312 4.474601 23 H 1.106470 2.904373 4.212843 4.475082 3.771933 11 12 13 14 15 11 H 0.000000 12 H 2.485547 0.000000 13 C 4.104509 2.757332 0.000000 14 C 2.448164 2.753046 2.338166 0.000000 15 C 3.626428 3.315702 2.338290 1.476133 0.000000 16 H 4.967014 3.755558 1.098469 3.083594 3.083813 17 H 2.513959 3.584578 3.202905 1.081796 2.285900 18 H 4.431877 4.382491 3.202640 2.285616 1.081899 19 H 4.231225 2.274878 1.098047 3.002158 3.002213 20 O 2.927546 2.417411 1.448771 1.423781 2.336995 21 O 4.455607 3.350629 1.448713 2.336936 1.423979 22 H 4.212655 2.904709 4.359752 4.161558 3.732061 23 H 2.572903 1.768453 4.360109 3.733034 4.161774 16 17 18 19 20 16 H 0.000000 17 H 3.733814 0.000000 18 H 3.733412 2.746565 0.000000 19 H 1.859983 3.957507 3.957452 0.000000 20 O 2.071559 2.053672 3.256641 2.082471 0.000000 21 O 2.071533 3.257006 2.053630 2.082476 2.326330 22 H 5.420369 5.083821 4.420977 3.896732 4.562444 23 H 5.420725 4.421220 5.084592 3.896874 3.934585 21 22 23 21 O 0.000000 22 H 3.933994 0.000000 23 H 4.562749 2.294883 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): 1.9170793 1.1131107 1.0354057 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 384.1312530767 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332381306769E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-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=1.74D-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 -0.001066716 0.000098038 0.001573627 2 6 0.051997860 -0.012074555 -0.023671239 3 6 -0.004503254 -0.007961574 -0.006687596 4 6 -0.004509053 0.007981346 -0.006675476 5 6 0.052007073 0.012079138 -0.023650204 6 6 -0.001064097 -0.000094343 0.001581965 7 1 -0.000312428 -0.000237312 0.001274340 8 1 0.000192501 -0.000405005 -0.000260269 9 1 -0.002278656 0.000895951 0.002837585 10 1 -0.002282438 -0.000895927 0.002837327 11 1 0.000200224 0.000406169 -0.000264504 12 1 -0.000310507 0.000236992 0.001274006 13 6 -0.004032730 0.000001881 -0.002273240 14 6 -0.042725520 -0.020326138 0.031846103 15 6 -0.042706948 0.020286871 0.031867735 16 1 -0.000345396 0.000000655 -0.000292987 17 1 0.003113638 0.002771391 -0.002036719 18 1 0.003104430 -0.002768844 -0.002029694 19 1 -0.000042070 -0.000000159 -0.000120074 20 8 -0.001398991 0.001698847 -0.002493792 21 8 -0.001404249 -0.001695798 -0.002492929 22 1 -0.000816886 0.000419492 -0.001073205 23 1 -0.000815786 -0.000417114 -0.001070760 ------------------------------------------------------------------- Cartesian Forces: Max 0.052007073 RMS 0.014096370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010987 at pt 45 Maximum DWI gradient std dev = 0.003258264 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28847 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725329 0.769999 1.458649 2 6 0 -1.011521 1.333159 0.079953 3 6 0 -2.054875 0.678496 -0.698184 4 6 0 -2.055606 -0.676493 -0.698962 5 6 0 -1.013336 -1.333198 0.078629 6 6 0 -0.726015 -0.771974 1.457736 7 1 0 0.263816 1.154177 1.785788 8 1 0 -0.953692 2.422971 0.024844 9 1 0 -2.688339 1.268826 -1.350403 10 1 0 -2.689625 -1.265342 -1.352012 11 1 0 -0.955903 -2.422867 0.021721 12 1 0 0.262968 -1.157412 1.783927 13 6 0 2.335090 -0.000715 0.374757 14 6 0 0.526582 -0.743752 -0.917384 15 6 0 0.526623 0.745053 -0.916089 16 1 0 3.376925 -0.000693 0.026273 17 1 0 0.433916 -1.361452 -1.803356 18 1 0 0.435035 1.363785 -1.801582 19 1 0 2.197622 -0.001579 1.464294 20 8 0 1.676364 -1.162901 -0.183733 21 8 0 1.676902 1.162582 -0.181905 22 1 0 -1.455675 1.148075 2.197781 23 1 0 -1.456317 -1.150278 2.196809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516528 0.000000 3 C 2.535349 1.456938 0.000000 4 C 2.918435 2.394895 1.354989 0.000000 5 C 2.531964 2.666358 2.394818 1.456789 0.000000 6 C 1.541973 2.532071 2.918513 2.535404 1.516397 7 H 1.110415 2.137380 3.431140 3.860707 3.276056 8 H 2.200060 1.092736 2.185993 3.368202 3.757028 9 H 3.463092 2.204943 1.084046 2.146856 3.408562 10 H 3.987591 3.408631 2.146836 1.084065 2.204831 11 H 3.508892 3.756889 3.368153 2.185990 1.092665 12 H 2.190309 3.275789 3.860548 3.431007 2.137264 13 C 3.336913 3.614683 4.569937 4.570313 3.615960 14 C 3.082897 2.770198 2.955462 2.592282 1.926353 15 C 2.684658 1.924540 2.591533 2.955646 2.771293 16 H 4.412953 4.586992 5.521828 5.522233 4.588322 17 H 4.065416 3.591249 3.402480 2.808304 2.374279 18 H 3.511144 2.373529 2.808338 3.403204 3.592589 19 H 3.023079 3.741192 4.818977 4.819246 3.742129 20 O 3.493086 3.677577 4.192559 3.798638 2.707826 21 O 2.935345 2.706526 3.798295 4.192989 3.678883 22 H 1.105740 2.171802 2.994354 3.475642 3.292899 23 H 2.183274 3.293384 3.476157 2.994847 2.171723 6 7 8 9 10 6 C 0.000000 7 H 2.190306 0.000000 8 H 3.508944 2.488592 0.000000 9 H 3.987633 4.308603 2.496468 0.000000 10 H 3.463214 4.941930 4.302656 2.534169 0.000000 11 H 2.200099 4.170719 4.845840 4.302634 2.496557 12 H 1.110429 2.311590 4.170585 4.941748 4.308546 13 C 3.337372 2.759522 4.100338 5.461020 5.461572 14 C 2.685328 3.313355 3.620378 3.817550 3.287087 15 C 3.083102 2.745285 2.427363 3.286175 3.817848 16 H 4.413397 3.757801 4.962700 6.347782 6.348388 17 H 3.511074 4.386260 4.426017 4.107554 3.157444 18 H 4.066037 3.597566 2.527107 3.157221 4.108275 19 H 3.023443 2.275683 4.228621 5.780057 5.780472 20 O 2.935757 3.353081 4.451873 5.130794 4.520755 21 O 3.493557 2.422540 2.924268 4.520177 5.131327 22 H 2.183267 1.768169 2.568853 3.758145 4.466346 23 H 1.105751 2.904877 4.211671 4.466839 3.758779 11 12 13 14 15 11 H 0.000000 12 H 2.488453 0.000000 13 C 4.101475 2.759963 0.000000 14 C 2.428808 2.745485 2.343594 0.000000 15 C 3.621200 3.313454 2.343716 1.488805 0.000000 16 H 4.963904 3.758200 1.098572 3.093069 3.093284 17 H 2.527667 3.597145 3.195347 1.084014 2.287619 18 H 4.426949 4.386561 3.195077 2.287334 1.084120 19 H 4.229465 2.276181 1.098176 3.002596 3.002652 20 O 2.925501 2.422685 1.447933 1.426860 2.344897 21 O 4.452929 3.353517 1.447875 2.344840 1.427059 22 H 4.211489 2.905216 4.360393 4.148807 3.713235 23 H 2.569223 1.768182 4.360750 3.714209 4.149032 16 17 18 19 20 16 H 0.000000 17 H 3.722970 0.000000 18 H 3.722575 2.725238 0.000000 19 H 1.859748 3.954421 3.954349 0.000000 20 O 2.070444 2.050921 3.246918 2.082395 0.000000 21 O 2.070417 3.247286 2.050871 2.082400 2.325484 22 H 5.421174 5.086980 4.429020 3.899523 4.563100 23 H 5.421531 4.429322 5.087717 3.899661 3.934568 21 22 23 21 O 0.000000 22 H 3.933974 0.000000 23 H 4.563405 2.298353 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): 1.9214701 1.1167170 1.0380634 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 384.3542733753 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424215232212E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=6.26D-05 Max=9.67D-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=9.48D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.55D-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 -0.000727439 0.000015289 0.001061881 2 6 0.053936909 -0.013182293 -0.025881183 3 6 -0.003456545 -0.006313683 -0.006120540 4 6 -0.003465837 0.006332988 -0.006109613 5 6 0.053970315 0.013197355 -0.025872451 6 6 -0.000724851 -0.000010514 0.001071375 7 1 -0.000394737 -0.000236369 0.001476557 8 1 0.000432351 -0.000512257 -0.000365380 9 1 -0.002363684 0.000968191 0.003127055 10 1 -0.002367879 -0.000968350 0.003127101 11 1 0.000440715 0.000513636 -0.000369833 12 1 -0.000392798 0.000236067 0.001476806 13 6 -0.004635315 0.000001333 -0.002534540 14 6 -0.044578420 -0.019400785 0.033857285 15 6 -0.044539532 0.019349540 0.033866752 16 1 -0.000396572 0.000000657 -0.000332130 17 1 0.002754703 0.002958965 -0.001624886 18 1 0.002744152 -0.002955961 -0.001618334 19 1 -0.000056733 -0.000000109 -0.000135928 20 8 -0.002089667 0.001831014 -0.002670667 21 8 -0.002095892 -0.001827659 -0.002671032 22 1 -0.000996957 0.000494240 -0.001380246 23 1 -0.000996286 -0.000491295 -0.001378047 ------------------------------------------------------------------- Cartesian Forces: Max 0.053970315 RMS 0.014668769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007964 at pt 45 Maximum DWI gradient std dev = 0.002425712 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54615 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725500 0.769991 1.458883 2 6 0 -0.994620 1.328940 0.071673 3 6 0 -2.055774 0.676734 -0.699977 4 6 0 -2.056508 -0.674725 -0.700752 5 6 0 -0.996421 -1.328972 0.070349 6 6 0 -0.726185 -0.771964 1.457973 7 1 0 0.262215 1.153339 1.791568 8 1 0 -0.951627 2.420967 0.023294 9 1 0 -2.697205 1.272553 -1.338465 10 1 0 -2.698507 -1.269070 -1.340073 11 1 0 -0.953807 -2.420857 0.020154 12 1 0 0.261374 -1.156575 1.789709 13 6 0 2.333567 -0.000714 0.373937 14 6 0 0.512597 -0.749568 -0.906636 15 6 0 0.512653 0.750851 -0.905341 16 1 0 3.375367 -0.000691 0.024981 17 1 0 0.443270 -1.350518 -1.808877 18 1 0 0.444350 1.352862 -1.807080 19 1 0 2.197379 -0.001580 1.463766 20 8 0 1.675792 -1.162464 -0.184368 21 8 0 1.676328 1.162145 -0.182541 22 1 0 -1.459691 1.150012 2.192148 23 1 0 -1.460332 -1.152204 2.191184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519606 0.000000 3 C 2.537519 1.465218 0.000000 4 C 2.919385 2.395604 1.351459 0.000000 5 C 2.531220 2.657913 2.395514 1.465067 0.000000 6 C 1.541955 2.531340 2.919465 2.537579 1.519469 7 H 1.110502 2.137407 3.436280 3.863930 3.272404 8 H 2.199494 1.093944 2.187376 3.365756 3.750502 9 H 3.459096 2.211439 1.083560 2.146873 3.412530 10 H 3.985559 3.412611 2.146854 1.083578 2.211329 11 H 3.507646 3.750373 3.365708 2.187381 1.093868 12 H 2.189754 3.272148 3.863772 3.436154 2.137281 13 C 3.336013 3.596689 4.569305 4.569684 3.597952 14 C 3.072071 2.747541 2.945093 2.578428 1.888741 15 C 2.668884 1.886959 2.577690 2.945287 2.748626 16 H 4.412157 4.568029 5.521029 5.521438 4.569346 17 H 4.067042 3.575400 3.403620 2.816652 2.367417 18 H 3.517783 2.366626 2.816638 3.404315 3.576702 19 H 3.023006 3.727877 4.819877 4.820148 3.728800 20 O 3.492973 3.661113 4.192026 3.799290 2.689485 21 O 2.935445 2.688198 3.798941 4.192458 3.662405 22 H 1.105048 2.178239 2.990601 3.471992 3.295757 23 H 2.184279 3.296254 3.472517 2.991104 2.178164 6 7 8 9 10 6 C 0.000000 7 H 2.189752 0.000000 8 H 3.507696 2.491402 0.000000 9 H 3.985603 4.309232 2.494050 0.000000 10 H 3.459224 4.943796 4.304269 2.541625 0.000000 11 H 2.199542 4.170311 4.841826 4.304250 2.494155 12 H 1.110517 2.309915 4.170180 4.943615 4.309186 13 C 3.336472 2.762610 4.096338 5.464631 5.465192 14 C 2.669542 3.311201 3.614002 3.818151 3.281606 15 C 3.072285 2.738253 2.407439 3.280695 3.818459 16 H 4.412602 3.760895 4.958559 6.352658 6.353275 17 H 3.517763 4.389224 4.418901 4.118783 3.177605 18 H 4.067629 3.608774 2.537689 3.177328 4.119487 19 H 3.023368 2.277313 4.226101 5.782117 5.782539 20 O 2.935859 3.356407 4.448306 5.136570 4.525650 21 O 3.493442 2.428353 2.921155 4.525057 5.137108 22 H 2.184270 1.767890 2.564641 3.743219 4.456817 23 H 1.105058 2.905579 4.210235 4.457322 3.743863 11 12 13 14 15 11 H 0.000000 12 H 2.491264 0.000000 13 C 4.097448 2.763043 0.000000 14 C 2.408835 2.738438 2.348741 0.000000 15 C 3.614800 3.311300 2.348857 1.500420 0.000000 16 H 4.959735 3.761288 1.098689 3.102286 3.102490 17 H 2.538267 3.608395 3.187455 1.086272 2.288437 18 H 4.419794 4.389492 3.187185 2.288158 1.086377 19 H 4.226925 2.277799 1.098306 3.002796 3.002852 20 O 2.922357 2.428496 1.447079 1.430097 2.352333 21 O 4.449337 3.356833 1.447022 2.352282 1.430294 22 H 4.210058 2.905920 4.361063 4.135310 3.693766 23 H 2.565038 1.767901 4.361420 3.694733 4.135547 16 17 18 19 20 16 H 0.000000 17 H 3.712447 0.000000 18 H 3.712063 2.703381 0.000000 19 H 1.859505 3.950535 3.950451 0.000000 20 O 2.069323 2.047804 3.236743 2.082320 0.000000 21 O 2.069296 3.237110 2.047748 2.082325 2.324610 22 H 5.422040 5.087447 4.433999 3.902675 4.563620 23 H 5.422398 4.434356 5.088151 3.902810 3.934288 21 22 23 21 O 0.000000 22 H 3.933689 0.000000 23 H 4.563926 2.302216 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): 1.9263424 1.1205750 1.0408570 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 384.6093500158 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518266010476E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.86D-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 -0.000361643 -0.000059876 0.000426958 2 6 0.054345869 -0.013828233 -0.027197131 3 6 -0.002295140 -0.004852120 -0.005394385 4 6 -0.002306186 0.004870574 -0.005384507 5 6 0.054407955 0.013855328 -0.027204789 6 6 -0.000358586 0.000065908 0.000436479 7 1 -0.000478047 -0.000215529 0.001637766 8 1 0.000679292 -0.000600134 -0.000469847 9 1 -0.002367835 0.001007787 0.003348375 10 1 -0.002372252 -0.001008187 0.003348825 11 1 0.000688113 0.000601868 -0.000474419 12 1 -0.000476180 0.000215317 0.001638721 13 6 -0.005152987 0.000000699 -0.002723505 14 6 -0.045016411 -0.017953401 0.034883011 15 6 -0.044955172 0.017889843 0.034877202 16 1 -0.000442123 0.000000591 -0.000364269 17 1 0.002279166 0.003032496 -0.001174784 18 1 0.002268303 -0.003029366 -0.001169454 19 1 -0.000074399 -0.000000031 -0.000148898 20 8 -0.002841486 0.001907078 -0.002774964 21 8 -0.002847988 -0.001903986 -0.002776746 22 1 -0.001161201 0.000546904 -0.001670636 23 1 -0.001161062 -0.000543530 -0.001669003 ------------------------------------------------------------------- Cartesian Forces: Max 0.054407955 RMS 0.014829241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905360 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80385 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725558 0.769961 1.458908 2 6 0 -0.977778 1.324585 0.063105 3 6 0 -2.056307 0.675392 -0.701532 4 6 0 -2.057044 -0.673377 -0.702304 5 6 0 -0.979555 -1.324607 0.061777 6 6 0 -0.726243 -0.771932 1.458000 7 1 0 0.260309 1.152609 1.797874 8 1 0 -0.948667 2.418674 0.021368 9 1 0 -2.705976 1.276381 -1.325809 10 1 0 -2.707295 -1.272900 -1.327415 11 1 0 -0.950813 -2.418557 0.018211 12 1 0 0.259476 -1.155846 1.796020 13 6 0 2.331894 -0.000714 0.373069 14 6 0 0.498652 -0.754890 -0.895699 15 6 0 0.498731 0.756152 -0.894409 16 1 0 3.373650 -0.000689 0.023580 17 1 0 0.450766 -1.339449 -1.812708 18 1 0 0.451806 1.341804 -1.810893 19 1 0 2.197066 -0.001579 1.463196 20 8 0 1.675040 -1.162015 -0.185021 21 8 0 1.675575 1.161697 -0.183194 22 1 0 -1.464287 1.152106 2.185489 23 1 0 -1.464928 -1.154284 2.184529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522986 0.000000 3 C 2.539160 1.472870 0.000000 4 C 2.920088 2.396355 1.348769 0.000000 5 C 2.530555 2.649193 2.396253 1.472719 0.000000 6 C 1.541894 2.530689 2.920170 2.539224 1.522845 7 H 1.110519 2.138190 3.441144 3.867200 3.269235 8 H 2.198762 1.095272 2.188260 3.363477 3.743627 9 H 3.454441 2.217673 1.083042 2.147423 3.416294 10 H 3.982983 3.416387 2.147407 1.083059 2.217569 11 H 3.506137 3.743508 3.363430 2.188273 1.095194 12 H 2.189216 3.268994 3.867045 3.441026 2.138054 13 C 3.334816 3.578606 4.568171 4.568553 3.579845 14 C 3.060725 2.724586 2.934488 2.564298 1.851063 15 C 2.652767 1.849332 2.563580 2.934696 2.725652 16 H 4.411074 4.548938 5.519719 5.520131 4.550231 17 H 4.066549 3.557596 3.402897 2.822367 2.357908 18 H 3.522043 2.357091 2.822307 3.403565 3.558853 19 H 3.022752 3.714647 4.820324 4.820597 3.715549 20 O 3.492550 3.644474 4.191157 3.799316 2.670996 21 O 2.935200 2.669734 3.798961 4.191589 3.645742 22 H 1.104389 2.184251 2.985403 3.467434 3.298367 23 H 2.185386 3.298870 3.467966 2.985913 2.184188 6 7 8 9 10 6 C 0.000000 7 H 2.189214 0.000000 8 H 3.506188 2.494096 0.000000 9 H 3.983030 4.309474 2.491557 0.000000 10 H 3.454573 4.945422 4.305776 2.549281 0.000000 11 H 2.198818 4.169801 4.837232 4.305758 2.491679 12 H 1.110535 2.308456 4.169675 4.945245 4.309440 13 C 3.335274 2.766168 4.091358 5.467841 5.468411 14 C 2.653405 3.309184 3.606557 3.818467 3.276096 15 C 3.060952 2.731741 2.386962 3.275193 3.818788 16 H 4.411518 3.764452 4.953357 6.357169 6.357798 17 H 3.522067 4.391233 4.409732 4.128517 3.195823 18 H 4.067105 3.618793 2.545222 3.195493 4.129206 19 H 3.023112 2.279296 4.222811 5.783732 5.784161 20 O 2.935616 3.360182 4.443846 5.142030 4.530145 21 O 3.493017 2.434685 2.916930 4.529537 5.142572 22 H 2.185376 1.767619 2.559977 3.726453 4.445921 23 H 1.104397 2.906493 4.208541 4.446437 3.727103 11 12 13 14 15 11 H 0.000000 12 H 2.493961 0.000000 13 C 4.092439 2.766593 0.000000 14 C 2.388298 2.731908 2.353578 0.000000 15 C 3.607330 3.309287 2.353685 1.511043 0.000000 16 H 4.954502 3.764838 1.098816 3.111191 3.111377 17 H 2.545812 3.618455 3.179383 1.088534 2.288475 18 H 4.410586 4.391476 3.179115 2.288208 1.088638 19 H 4.223613 2.279772 1.098434 3.002745 3.002799 20 O 2.918100 2.434827 1.446216 1.433424 2.359300 21 O 4.444851 3.360600 1.446161 2.359262 1.433616 22 H 4.208370 2.906834 4.361748 4.121102 3.673689 23 H 2.560397 1.767629 4.362106 3.674639 4.121357 16 17 18 19 20 16 H 0.000000 17 H 3.702362 0.000000 18 H 3.701992 2.681253 0.000000 19 H 1.859259 3.946012 3.945918 0.000000 20 O 2.068204 2.044430 3.226277 2.082245 0.000000 21 O 2.068176 3.226640 2.044371 2.082250 2.323713 22 H 5.422952 5.085356 4.436042 3.906175 4.563973 23 H 5.423312 4.436448 5.086032 3.906310 3.933730 21 22 23 21 O 0.000000 22 H 3.933127 0.000000 23 H 4.564279 2.306390 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): 1.9316825 1.1246843 1.0437875 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 384.8961943878 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612236748305E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-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=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012314 -0.000122063 -0.000268326 2 6 0.053511237 -0.014019393 -0.027660208 3 6 -0.001122792 -0.003659579 -0.004598653 4 6 -0.001133599 0.003677040 -0.004589679 5 6 0.053605265 0.014059668 -0.027687371 6 6 -0.000008221 0.000129507 -0.000260027 7 1 -0.000559533 -0.000178916 0.001755816 8 1 0.000911891 -0.000660931 -0.000566212 9 1 -0.002309902 0.001020221 0.003510387 10 1 -0.002314313 -0.001020933 0.003511326 11 1 0.000921104 0.000663180 -0.000570888 12 1 -0.000557824 0.000178847 0.001757565 13 6 -0.005587783 -0.000000028 -0.002846798 14 6 -0.044257224 -0.016219427 0.035037072 15 6 -0.044172558 0.016143617 0.035013684 16 1 -0.000482362 0.000000458 -0.000390353 17 1 0.001757924 0.003013746 -0.000745354 18 1 0.001747683 -0.003010921 -0.000741812 19 1 -0.000094395 0.000000070 -0.000159155 20 8 -0.003614095 0.001932489 -0.002817857 21 8 -0.003620064 -0.001930291 -0.002821219 22 1 -0.001303821 0.000575998 -0.001931333 23 1 -0.001304303 -0.000572361 -0.001930605 ------------------------------------------------------------------- Cartesian Forces: Max 0.053605265 RMS 0.014643371 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= -0.0010599965 Current lowest Hessian eigenvalue = 0.0006211604 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579570 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06154 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725513 0.769913 1.458708 2 6 0 -0.960999 1.320142 0.054326 3 6 0 -2.056481 0.674363 -0.702861 4 6 0 -2.057222 -0.672343 -0.703631 5 6 0 -0.962741 -1.320149 0.052986 6 6 0 -0.726196 -0.771882 1.457803 7 1 0 0.258064 1.152026 1.804690 8 1 0 -0.944810 2.416149 0.019058 9 1 0 -2.714632 1.280300 -1.312362 10 1 0 -2.715967 -1.276823 -1.313964 11 1 0 -0.946921 -2.416022 0.015883 12 1 0 0.257236 -1.155262 1.802844 13 6 0 2.330058 -0.000714 0.372152 14 6 0 0.484806 -0.759752 -0.884601 15 6 0 0.484916 0.760988 -0.883321 16 1 0 3.371752 -0.000688 0.022060 17 1 0 0.456449 -1.328319 -1.815052 18 1 0 0.457454 1.330683 -1.813226 19 1 0 2.196667 -0.001579 1.462580 20 8 0 1.674088 -1.161556 -0.185693 21 8 0 1.674622 1.161238 -0.183867 22 1 0 -1.469484 1.154313 2.177768 23 1 0 -1.470129 -1.156478 2.176809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526596 0.000000 3 C 2.540274 1.480015 0.000000 4 C 2.920490 2.397123 1.346706 0.000000 5 C 2.529960 2.640292 2.397009 1.479868 0.000000 6 C 1.541795 2.530107 2.920574 2.540342 1.526455 7 H 1.110467 2.139661 3.445736 3.870471 3.266570 8 H 2.197903 1.096694 2.188790 3.361327 3.736496 9 H 3.449047 2.223658 1.082504 2.148385 3.419888 10 H 3.979792 3.419993 2.148370 1.082519 2.223563 11 H 3.504419 3.736388 3.361279 2.188809 1.096615 12 H 2.188727 3.266349 3.870320 3.445627 2.139518 13 C 3.333314 3.560440 4.566520 4.566904 3.561643 14 C 3.048910 2.701462 2.923672 2.549960 1.813424 15 C 2.636346 1.811769 2.549269 2.923900 2.702501 16 H 4.409690 4.529720 5.517873 5.518288 4.530978 17 H 4.064126 3.538090 3.400371 2.825615 2.346003 18 H 3.524121 2.345180 2.825515 3.401015 3.539295 19 H 3.022309 3.701483 4.820301 4.820577 3.702356 20 O 3.491806 3.627687 4.189894 3.798719 2.652355 21 O 2.934593 2.651129 3.798359 4.190326 3.628920 22 H 1.103768 2.189763 2.978749 3.461874 3.300675 23 H 2.186574 3.301180 3.462410 2.979261 2.189716 6 7 8 9 10 6 C 0.000000 7 H 2.188725 0.000000 8 H 3.504471 2.496677 0.000000 9 H 3.979843 4.309222 2.488996 0.000000 10 H 3.449181 4.946733 4.307202 2.557124 0.000000 11 H 2.197965 4.169267 4.832173 4.307185 2.489135 12 H 1.110483 2.307289 4.169147 4.946562 4.309200 13 C 3.333770 2.770223 4.085421 5.470602 5.471180 14 C 2.636955 3.307355 3.598160 3.818534 3.270576 15 C 3.049155 2.725762 2.366001 3.269689 3.818872 16 H 4.410133 3.768497 4.947102 6.361264 6.361903 17 H 3.524181 4.392493 4.398696 4.136828 3.212159 18 H 4.064657 3.627808 2.549872 3.211780 4.137505 19 H 3.022667 2.281672 4.218773 5.784840 5.785276 20 O 2.935011 3.364433 4.438527 5.147126 4.534189 21 O 3.492271 2.441532 2.911598 4.533567 5.147672 22 H 2.186562 1.767375 2.554905 3.707732 4.433546 23 H 1.103775 2.907630 4.206603 4.434071 3.708380 11 12 13 14 15 11 H 0.000000 12 H 2.496545 0.000000 13 C 4.086469 2.770641 0.000000 14 C 2.367265 2.725909 2.358076 0.000000 15 C 3.598906 3.307467 2.358167 1.520741 0.000000 16 H 4.948213 3.768879 1.098950 3.119723 3.119886 17 H 2.550464 3.627507 3.171246 1.090784 2.287824 18 H 4.399512 4.392718 3.170984 2.287578 1.090884 19 H 4.219551 2.282139 1.098557 3.002424 3.002474 20 O 2.912732 2.441677 1.445351 1.436771 2.365796 21 O 4.439502 3.364844 1.445298 2.365776 1.436954 22 H 4.206437 2.907967 4.362438 4.106216 3.653033 23 H 2.555347 1.767383 4.362797 3.653956 4.106491 16 17 18 19 20 16 H 0.000000 17 H 3.692773 0.000000 18 H 3.692419 2.659003 0.000000 19 H 1.859011 3.940998 3.940899 0.000000 20 O 2.067085 2.040898 3.215636 2.082171 0.000000 21 O 2.067058 3.215992 2.040838 2.082177 2.322794 22 H 5.423899 5.080875 4.435339 3.910019 4.564126 23 H 5.424261 4.435784 5.081527 3.910155 3.932879 21 22 23 21 O 0.000000 22 H 3.932273 0.000000 23 H 4.564434 2.310792 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): 1.9374687 1.1290464 1.0468558 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 385.2143079098 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704119110528E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=9.86D-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=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-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=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.40D-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 0.000291575 -0.000168738 -0.000973039 2 6 0.051555477 -0.013752704 -0.027290883 3 6 0.000004417 -0.002722582 -0.003775691 4 6 -0.000004067 0.002739047 -0.003767593 5 6 0.051683223 0.013806828 -0.027339531 6 6 0.000297331 0.000177738 -0.000967256 7 1 -0.000636714 -0.000130732 0.001829859 8 1 0.001114906 -0.000689541 -0.000648362 9 1 -0.002202380 0.001009124 0.003616052 10 1 -0.002206520 -0.001010229 0.003617544 11 1 0.001124504 0.000692454 -0.000653166 12 1 -0.000635252 0.000130845 0.001832459 13 6 -0.005939008 -0.000000889 -0.002909908 14 6 -0.042405807 -0.014311478 0.034354825 15 6 -0.042297796 0.014224016 0.034312429 16 1 -0.000517080 0.000000257 -0.000410757 17 1 0.001241550 0.002921896 -0.000371049 18 1 0.001232691 -0.002919835 -0.000369664 19 1 -0.000116108 0.000000190 -0.000166825 20 8 -0.004369239 0.001909070 -0.002804733 21 8 -0.004373863 -0.001908451 -0.002809837 22 1 -0.001420337 0.000581080 -0.002152171 23 1 -0.001421507 -0.000577367 -0.002152703 ------------------------------------------------------------------- Cartesian Forces: Max 0.051683223 RMS 0.014136162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31925 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725375 0.769850 1.458269 2 6 0 -0.944287 1.315662 0.045405 3 6 0 -2.056299 0.673566 -0.703974 4 6 0 -2.057042 -0.671541 -0.704741 5 6 0 -0.945980 -1.315649 0.044044 6 6 0 -0.726055 -0.771815 1.457365 7 1 0 0.255428 1.151625 1.812026 8 1 0 -0.940051 2.413457 0.016355 9 1 0 -2.723179 1.284317 -1.298002 10 1 0 -2.724530 -1.280844 -1.299596 11 1 0 -0.942123 -2.413317 0.013160 12 1 0 0.254605 -1.154861 1.810192 13 6 0 2.328036 -0.000715 0.371181 14 6 0 0.471120 -0.764181 -0.873366 15 6 0 0.471269 0.765386 -0.872103 16 1 0 3.369643 -0.000687 0.020401 17 1 0 0.460413 -1.317146 -1.816126 18 1 0 0.461386 1.319516 -1.814298 19 1 0 2.196160 -0.001578 1.461910 20 8 0 1.672910 -1.161088 -0.186384 21 8 0 1.673443 1.160770 -0.184560 22 1 0 -1.475330 1.156597 2.168921 23 1 0 -1.475981 -1.158747 2.167956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530365 0.000000 3 C 2.540851 1.486751 0.000000 4 C 2.920541 2.397898 1.345107 0.000000 5 C 2.529428 2.631311 2.397773 1.486611 0.000000 6 C 1.541666 2.529588 2.920627 2.540922 1.530228 7 H 1.110347 2.141769 3.450055 3.873702 3.264442 8 H 2.196962 1.098188 2.189088 3.359294 3.729213 9 H 3.442808 2.229391 1.081950 2.149669 3.423353 10 H 3.975901 3.423469 2.149655 1.081963 2.229309 11 H 3.502552 3.729118 3.359243 2.189112 1.098109 12 H 2.188316 3.264245 3.873559 3.449956 2.141620 13 C 3.331493 3.542185 4.564319 4.564704 3.543339 14 C 3.036671 2.678294 2.912672 2.535472 1.775931 15 C 2.619658 1.774380 2.534817 2.912924 2.679296 16 H 4.407989 4.510365 5.515450 5.515867 4.511573 17 H 4.059964 3.517123 3.396124 2.826581 2.331990 18 H 3.524234 2.331185 2.826448 3.396748 3.518268 19 H 3.021669 3.688362 4.819781 4.820058 3.689197 20 O 3.490727 3.610780 4.188180 3.797485 2.633548 21 O 2.933604 2.632372 3.797122 4.188611 3.611964 22 H 1.103192 2.194682 2.970585 3.455201 3.302622 23 H 2.187819 3.303123 3.455738 2.971093 2.194657 6 7 8 9 10 6 C 0.000000 7 H 2.188314 0.000000 8 H 3.502608 2.499164 0.000000 9 H 3.975957 4.308362 2.486370 0.000000 10 H 3.442942 4.947651 4.308591 2.565162 0.000000 11 H 2.197029 4.168795 4.826775 4.308573 2.486523 12 H 1.110363 2.306487 4.168687 4.947490 4.308353 13 C 3.331946 2.774820 4.078544 5.472865 5.473450 14 C 2.620228 3.305778 3.588926 3.818403 3.265087 15 C 3.036939 2.720352 2.344636 3.264227 3.818762 16 H 4.408429 3.773073 4.939795 6.364896 6.365543 17 H 3.524320 4.393215 4.385965 4.143829 3.226760 18 H 4.060475 3.636046 2.551866 3.226338 4.144496 19 H 3.022024 2.284492 4.214006 5.785373 5.785813 20 O 2.934021 3.369205 4.432385 5.151825 4.537737 21 O 3.491188 2.448919 2.905158 4.537103 5.152373 22 H 2.187807 1.767179 2.549463 3.686868 4.419529 23 H 1.103198 2.909000 4.204432 4.420060 3.687507 11 12 13 14 15 11 H 0.000000 12 H 2.499038 0.000000 13 C 4.079555 2.775234 0.000000 14 C 2.345812 2.720477 2.362185 0.000000 15 C 3.589641 3.305904 2.362255 1.529568 0.000000 16 H 4.940866 3.773451 1.099087 3.127808 3.127939 17 H 2.552447 3.635777 3.163119 1.093015 2.286534 18 H 4.386739 4.393430 3.162864 2.286316 1.093109 19 H 4.214758 2.284950 1.098673 3.001807 3.001850 20 O 2.906251 2.449070 1.444484 1.440062 2.371804 21 O 4.433325 3.369612 1.444433 2.371808 1.440231 22 H 4.204271 2.909330 4.363122 4.090668 3.631821 23 H 2.549921 1.767184 4.363483 3.632702 4.090970 16 17 18 19 20 16 H 0.000000 17 H 3.683682 0.000000 18 H 3.683343 2.636663 0.000000 19 H 1.858766 3.935614 3.935514 0.000000 20 O 2.065961 2.037292 3.204885 2.082097 0.000000 21 O 2.065935 3.205233 2.037235 2.082102 2.321859 22 H 5.424870 5.074161 4.432093 3.914214 4.564049 23 H 5.425235 4.432564 5.074793 3.914354 3.931722 21 22 23 21 O 0.000000 22 H 3.931115 0.000000 23 H 4.564358 2.315344 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): 1.9436786 1.1336692 1.0500656 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 385.5634303815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791979175756E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-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 0.000527660 -0.000198203 -0.001644134 2 6 0.048500816 -0.013013706 -0.026089002 3 6 0.001052347 -0.001996114 -0.002942184 4 6 0.001048279 0.002011661 -0.002935083 5 6 0.048661878 0.013081601 -0.026159561 6 6 0.000535723 0.000208905 -0.001642119 7 1 -0.000707201 -0.000074869 0.001859193 8 1 0.001276862 -0.000682367 -0.000710866 9 1 -0.002053329 0.000976104 0.003663452 10 1 -0.002056888 -0.000977697 0.003665535 11 1 0.001286861 0.000686047 -0.000715838 12 1 -0.000706070 0.000075189 0.001862656 13 6 -0.006200838 -0.000001938 -0.002915699 14 6 -0.039491379 -0.012273590 0.032817100 15 6 -0.039361878 0.012175894 0.032755545 16 1 -0.000545444 -0.000000008 -0.000425220 17 1 0.000765912 0.002771666 -0.000071353 18 1 0.000758969 -0.002770799 -0.000072286 19 1 -0.000139023 0.000000327 -0.000171859 20 8 -0.005067684 0.001835409 -0.002736176 21 8 -0.005070214 -0.001837100 -0.002743214 22 1 -0.001506731 0.000561873 -0.002323369 23 1 -0.001508627 -0.000558285 -0.002325519 ------------------------------------------------------------------- Cartesian Forces: Max 0.048661878 RMS 0.013308241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57695 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725157 0.769776 1.457568 2 6 0 -0.927642 1.311204 0.036408 3 6 0 -2.055745 0.672942 -0.704868 4 6 0 -2.056488 -0.670912 -0.705632 5 6 0 -0.929273 -1.311164 0.035019 6 6 0 -0.725834 -0.771736 1.456664 7 1 0 0.252325 1.151446 1.819929 8 1 0 -0.934360 2.410671 0.013239 9 1 0 -2.731649 1.288449 -1.282534 10 1 0 -2.733014 -1.284984 -1.284118 11 1 0 -0.936388 -2.410513 0.010023 12 1 0 0.251506 -1.154680 1.818111 13 6 0 2.325790 -0.000716 0.370148 14 6 0 0.457662 -0.768186 -0.862020 15 6 0 0.457861 0.769355 -0.860782 16 1 0 3.367276 -0.000688 0.018573 17 1 0 0.462773 -1.305888 -1.816152 18 1 0 0.463721 1.308257 -1.814332 19 1 0 2.195517 -0.001576 1.461177 20 8 0 1.671471 -1.160613 -0.187100 21 8 0 1.672003 1.160294 -0.185278 22 1 0 -1.481909 1.158916 2.158834 23 1 0 -1.482570 -1.161051 2.157856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534223 0.000000 3 C 2.540860 1.493146 0.000000 4 C 2.920181 2.398687 1.343854 0.000000 5 C 2.528956 2.622369 2.398552 1.493018 0.000000 6 C 1.541512 2.529129 2.920270 2.540931 1.534094 7 H 1.110157 2.144479 3.454092 3.876862 3.262901 8 H 2.195994 1.099732 2.189266 3.357395 3.721902 9 H 3.435577 2.234852 1.081384 2.151221 3.426732 10 H 3.971192 3.426857 2.151209 1.081396 2.234790 11 H 3.500606 3.721821 3.357339 2.189292 1.099656 12 H 2.188011 3.262735 3.876730 3.454005 2.144329 13 C 3.329327 3.523824 4.561505 4.561889 3.524914 14 C 3.024049 2.655203 2.901511 2.520887 1.738704 15 C 2.602745 1.737288 2.520282 2.901791 2.656155 16 H 4.405943 4.490847 5.512377 5.512794 4.491988 17 H 4.054232 3.494911 3.390229 2.825442 2.316172 18 H 3.522601 2.315413 2.825287 3.390837 3.495983 19 H 3.020817 3.675253 4.818709 4.818985 3.676038 20 O 3.489292 3.593775 4.185946 3.795571 2.614549 21 O 2.932205 2.613441 3.795207 4.186374 3.594896 22 H 1.102669 2.198885 2.960784 3.447256 3.304133 23 H 2.189103 3.304623 3.447789 2.961281 2.198888 6 7 8 9 10 6 C 0.000000 7 H 2.188010 0.000000 8 H 3.500667 2.501598 0.000000 9 H 3.971254 4.306755 2.483679 0.000000 10 H 3.435706 4.948085 4.310007 2.573434 0.000000 11 H 2.196063 4.168495 4.821186 4.309987 2.483844 12 H 1.110173 2.306126 4.168401 4.947938 4.306758 13 C 3.329775 2.780036 4.070718 5.474577 5.475166 14 C 2.603261 3.304542 3.578957 3.818152 3.259702 15 C 3.024343 2.715594 2.322953 3.258881 3.818534 16 H 4.406379 3.778256 4.931405 6.368017 6.368670 17 H 3.522702 4.393616 4.371666 4.149658 3.239838 18 H 4.054729 3.643779 2.551463 3.239382 4.150318 19 H 3.021169 2.287828 4.208514 5.785247 5.785689 20 O 2.932619 3.374575 4.425444 5.156097 4.540749 21 O 3.489748 2.456912 2.897581 4.540104 5.156647 22 H 2.189089 1.767054 2.543674 3.663555 4.403615 23 H 1.102672 2.910618 4.202037 4.404149 3.664171 11 12 13 14 15 11 H 0.000000 12 H 2.501478 0.000000 13 C 4.071685 2.780447 0.000000 14 C 2.324021 2.715692 2.365830 0.000000 15 C 3.579636 3.304688 2.365873 1.537542 0.000000 16 H 4.932429 3.778632 1.099226 3.135339 3.135431 17 H 2.552012 3.643538 3.155030 1.095225 2.284598 18 H 4.372394 4.393829 3.154784 2.284415 1.095311 19 H 4.209234 2.288280 1.098779 3.000845 3.000879 20 O 2.898626 2.457073 1.443614 1.443207 2.377282 21 O 4.426343 3.374979 1.443565 2.377318 1.443357 22 H 4.201881 2.910936 4.363796 4.074459 3.610062 23 H 2.544141 1.767056 4.364159 3.610886 4.074791 16 17 18 19 20 16 H 0.000000 17 H 3.675038 0.000000 18 H 3.674712 2.614146 0.000000 19 H 1.858528 3.929951 3.929852 0.000000 20 O 2.064821 2.033683 3.194035 2.082020 0.000000 21 O 2.064797 3.194377 2.033631 2.082024 2.320908 22 H 5.425864 5.065329 4.426491 3.918792 4.563708 23 H 5.426231 4.426971 5.065946 3.918937 3.930241 21 22 23 21 O 0.000000 22 H 3.929634 0.000000 23 H 4.564017 2.319968 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): 1.9502938 1.1385715 1.0534258 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 385.9439112914 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000267 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873832357463E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.98D-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 0.000674776 -0.000208182 -0.002242128 2 6 0.044309761 -0.011779082 -0.024038805 3 6 0.001993728 -0.001431500 -0.002100380 4 6 0.001996122 0.001446247 -0.002094578 5 6 0.044500430 0.011859461 -0.024129453 6 6 0.000685766 0.000220739 -0.002245002 7 1 -0.000768480 -0.000014947 0.001842175 8 1 0.001388086 -0.000636560 -0.000748438 9 1 -0.001867519 0.000920383 0.003645898 10 1 -0.001870142 -0.000922562 0.003648572 11 1 0.001398478 0.000641026 -0.000753599 12 1 -0.000767761 0.000015486 0.001846463 13 6 -0.006359583 -0.000003249 -0.002863034 14 6 -0.035495154 -0.010114709 0.030365965 15 6 -0.035348824 0.010009484 0.030287088 16 1 -0.000565834 -0.000000332 -0.000432737 17 1 0.000356601 0.002572379 0.000143180 18 1 0.000351850 -0.002573050 0.000139991 19 1 -0.000162715 0.000000472 -0.000173990 20 8 -0.005665132 0.001706508 -0.002608326 21 8 -0.005664967 -0.001711272 -0.002617532 22 1 -0.001558431 0.000517580 -0.002433614 23 1 -0.001561054 -0.000514322 -0.002437713 ------------------------------------------------------------------- Cartesian Forces: Max 0.044500430 RMS 0.012145992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351452 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83465 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724879 0.769693 1.456572 2 6 0 -0.911068 1.306848 0.027406 3 6 0 -2.054781 0.672451 -0.705520 4 6 0 -2.055521 -0.670414 -0.706283 5 6 0 -0.912618 -1.306774 0.025977 6 6 0 -0.725551 -0.771648 1.455666 7 1 0 0.248631 1.151536 1.828506 8 1 0 -0.927658 2.407883 0.009675 9 1 0 -2.740108 1.292727 -1.265644 10 1 0 -2.741483 -1.289274 -1.267215 11 1 0 -0.929637 -2.407702 0.006434 12 1 0 0.247815 -1.154768 1.826711 13 6 0 2.323260 -0.000717 0.369035 14 6 0 0.444531 -0.771753 -0.850597 15 6 0 0.444790 0.772879 -0.849393 16 1 0 3.364578 -0.000690 0.016529 17 1 0 0.463650 -1.294434 -1.815357 18 1 0 0.464582 1.296796 -1.813555 19 1 0 2.194689 -0.001574 1.460361 20 8 0 1.669717 -1.160134 -0.187847 21 8 0 1.670250 1.159814 -0.186028 22 1 0 -1.489376 1.161223 2.147308 23 1 0 -1.490052 -1.163344 2.146305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538089 0.000000 3 C 2.540224 1.499239 0.000000 4 C 2.919325 2.399508 1.342865 0.000000 5 C 2.528549 2.613623 2.399366 1.499129 0.000000 6 C 1.541341 2.528732 2.919417 2.540293 1.537974 7 H 1.109893 2.147786 3.457820 3.879920 3.262039 8 H 2.195062 1.101303 2.189436 3.355679 3.714723 9 H 3.427124 2.239993 1.080812 2.153014 3.430075 10 H 3.965482 3.430205 2.153004 1.080822 2.239955 11 H 3.498666 3.714655 3.355617 2.189463 1.101233 12 H 2.187849 3.261910 3.879803 3.457747 2.147639 13 C 3.326773 3.505326 4.557967 4.558347 3.506334 14 C 3.011080 2.632322 2.890213 2.506263 1.701906 15 C 2.585655 1.700662 2.505721 2.890524 2.633209 16 H 4.403507 4.471121 5.508532 5.508944 4.472175 17 H 4.047066 3.471641 3.382731 2.822352 2.298865 18 H 3.519430 2.298184 2.822186 3.383325 3.472627 19 H 3.019726 3.662111 4.816985 4.817259 3.662835 20 O 3.487468 3.576700 4.183089 3.792888 2.595318 21 O 2.930353 2.594296 3.792525 4.183511 3.577738 22 H 1.102211 2.202188 2.949103 3.437789 3.305103 23 H 2.190400 3.305572 3.438309 2.949575 2.202225 6 7 8 9 10 6 C 0.000000 7 H 2.187848 0.000000 8 H 3.498736 2.504039 0.000000 9 H 3.965553 4.304215 2.480925 0.000000 10 H 3.427243 4.947911 4.311539 2.582001 0.000000 11 H 2.195130 4.168506 4.815586 4.311515 2.481098 12 H 1.109909 2.306305 4.168433 4.947785 4.304227 13 C 3.327213 2.786006 4.061891 5.475662 5.476250 14 C 2.586105 3.303788 3.568340 3.817888 3.254548 15 C 3.011405 2.711643 2.301054 3.253780 3.818296 16 H 4.403935 3.784179 4.921846 6.370565 6.371218 17 H 3.519531 4.393944 4.355873 4.154474 3.251671 18 H 4.047553 3.651349 2.548924 3.251194 4.155129 19 H 3.020073 2.291798 4.202264 5.784336 5.784776 20 O 2.930762 3.380678 4.417705 5.159916 4.543170 21 O 3.487917 2.465647 2.888789 4.542521 5.160463 22 H 2.190385 1.767031 2.537550 3.637288 4.385393 23 H 1.102211 2.912505 4.199421 4.385924 3.637865 11 12 13 14 15 11 H 0.000000 12 H 2.503926 0.000000 13 C 4.062806 2.786417 0.000000 14 C 2.301992 2.711711 2.368886 0.000000 15 C 3.568975 3.303961 2.368896 1.544633 0.000000 16 H 4.922813 3.784556 1.099365 3.142152 3.142196 17 H 2.549419 3.651130 3.146970 1.097417 2.281935 18 H 4.356548 4.394165 3.146733 2.281794 1.097492 19 H 4.202948 2.292245 1.098874 2.999460 2.999482 20 O 2.889777 2.465822 1.442735 1.446084 2.382148 21 O 4.418554 3.381083 1.442688 2.382224 1.446210 22 H 4.199271 2.912804 4.364465 4.057564 3.587761 23 H 2.538019 1.767030 4.364829 3.588506 4.057929 16 17 18 19 20 16 H 0.000000 17 H 3.666737 0.000000 18 H 3.666423 2.591231 0.000000 19 H 1.858304 3.924069 3.923973 0.000000 20 O 2.063646 2.030129 3.183047 2.081934 0.000000 21 O 2.063625 3.183384 2.030085 2.081935 2.319949 22 H 5.426890 5.054431 4.418684 3.923816 4.563060 23 H 5.427259 4.419152 5.055035 3.923971 3.928411 21 22 23 21 O 0.000000 22 H 3.927810 0.000000 23 H 4.563370 2.324568 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): 1.9573040 1.1437902 1.0569542 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 386.3570954327 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947577813135E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-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=4.79D-09 Max=3.57D-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 0.000708264 -0.000194800 -0.002726216 2 6 0.038917068 -0.010023572 -0.021120329 3 6 0.002797882 -0.000986027 -0.001243261 4 6 0.002808598 0.001000101 -0.001239224 5 6 0.039128748 0.010113239 -0.021226019 6 6 0.000722683 0.000209374 -0.002734833 7 1 -0.000817458 0.000045400 0.001775232 8 1 0.001438875 -0.000549967 -0.000755383 9 1 -0.001646982 0.000838353 0.003550758 10 1 -0.001648274 -0.000841210 0.003553958 11 1 0.001449571 0.000555106 -0.000760700 12 1 -0.000817222 -0.000044637 0.001780232 13 6 -0.006389319 -0.000004870 -0.002745036 14 6 -0.030378822 -0.007833414 0.026917390 15 6 -0.030224577 0.007725332 0.026826048 16 1 -0.000575427 -0.000000706 -0.000431230 17 1 0.000032513 0.002327108 0.000267131 18 1 0.000029928 -0.002329516 0.000262009 19 1 -0.000186760 0.000000613 -0.000172574 20 8 -0.006105578 0.001512649 -0.002412206 21 8 -0.006102361 -0.001521289 -0.002423851 22 1 -0.001569028 0.000446395 -0.002467798 23 1 -0.001572318 -0.000443663 -0.002474099 ------------------------------------------------------------------- Cartesian Forces: Max 0.039128748 RMS 0.010630364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563854 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09234 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724572 0.769608 1.455224 2 6 0 -0.894571 1.302715 0.018485 3 6 0 -2.053323 0.672064 -0.705873 4 6 0 -2.054057 -0.670021 -0.706634 5 6 0 -0.896021 -1.302599 0.017005 6 6 0 -0.725237 -0.771556 1.454313 7 1 0 0.244132 1.151973 1.837966 8 1 0 -0.919783 2.405221 0.005594 9 1 0 -2.748672 1.297191 -1.246822 10 1 0 -2.750050 -1.293756 -1.248374 11 1 0 -0.921702 -2.405011 0.002324 12 1 0 0.243317 -1.155199 1.836200 13 6 0 2.320343 -0.000720 0.367815 14 6 0 0.431884 -0.774825 -0.839157 15 6 0 0.432214 0.775902 -0.837997 16 1 0 3.361430 -0.000695 0.014194 17 1 0 0.463158 -1.282596 -1.813989 18 1 0 0.464081 1.284940 -1.812218 19 1 0 2.193595 -0.001570 1.459434 20 8 0 1.667564 -1.159659 -0.188632 21 8 0 1.668099 1.159335 -0.186817 22 1 0 -1.498008 1.163442 2.134006 23 1 0 -1.498703 -1.165550 2.132963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541857 0.000000 3 C 2.538786 1.505032 0.000000 4 C 2.917823 2.400394 1.342085 0.000000 5 C 2.528223 2.605315 2.400249 1.504944 0.000000 6 C 1.541165 2.528414 2.917919 2.538850 1.541761 7 H 1.109542 2.151716 3.461175 3.882824 3.262019 8 H 2.194257 1.102870 2.189734 3.354245 3.707914 9 H 3.417071 2.244710 1.080241 2.155045 3.433436 10 H 3.958469 3.433569 2.155037 1.080247 2.244702 11 H 3.496854 3.707860 3.354177 2.189758 1.102809 12 H 2.187884 3.261935 3.882729 3.461117 2.151578 13 C 3.323759 3.486639 4.553505 4.553875 3.487543 14 C 2.997808 2.609829 2.878804 2.491675 1.665800 15 C 2.568474 1.664768 2.491211 2.879148 2.610633 16 H 4.400608 4.451117 5.503695 5.504097 4.452061 17 H 4.038565 3.447495 3.373618 2.817420 2.280419 18 H 3.514917 2.279852 2.817258 3.374197 3.448375 19 H 3.018349 3.648871 4.814421 4.814688 3.649521 20 O 3.485205 3.559596 4.179444 3.789265 2.575788 21 O 2.927979 2.574875 3.788909 4.179855 3.560529 22 H 1.101840 2.204305 2.935087 3.426370 3.305365 23 H 2.191676 3.305802 3.426867 2.935520 2.204379 6 7 8 9 10 6 C 0.000000 7 H 2.187883 0.000000 8 H 3.496934 2.506575 0.000000 9 H 3.958552 4.300451 2.478127 0.000000 10 H 3.417174 4.946940 4.313322 2.590948 0.000000 11 H 2.194321 4.169039 4.810234 4.313292 2.478304 12 H 1.109557 2.307173 4.168994 4.946841 4.300470 13 C 3.324188 2.792973 4.051934 5.475997 5.476577 14 C 2.568841 3.303754 3.557148 3.817772 3.249838 15 C 2.998167 2.708797 2.279083 3.249141 3.818206 16 H 4.401024 3.791086 4.910936 6.372442 6.373090 17 H 3.515003 4.394528 4.338595 4.158466 3.262629 18 H 4.039044 3.659222 2.544514 3.262147 4.159114 19 H 3.018689 2.296595 4.195165 5.782439 5.782870 20 O 2.928376 3.387757 4.409134 5.163238 4.544925 21 O 3.485642 2.475375 2.878608 4.544280 5.163777 22 H 2.191660 1.767151 2.531106 3.607221 4.364164 23 H 1.101838 2.914689 4.196576 4.364683 3.607734 11 12 13 14 15 11 H 0.000000 12 H 2.506472 0.000000 13 C 4.052784 2.793388 0.000000 14 C 2.279866 2.708833 2.371139 0.000000 15 C 3.557729 3.303962 2.371109 1.550728 0.000000 16 H 4.911832 3.791466 1.099504 3.147972 3.147959 17 H 2.544925 3.659022 3.138887 1.099594 2.278362 18 H 4.339204 4.394766 3.138658 2.278271 1.099655 19 H 4.195804 2.297041 1.098954 2.997511 2.997519 20 O 2.879524 2.475569 1.441837 1.448511 2.386245 21 O 4.409921 3.388166 1.441793 2.386368 1.448609 22 H 4.196433 2.914961 4.365147 4.039933 3.564933 23 H 2.531564 1.767147 4.365512 3.565576 4.040332 16 17 18 19 20 16 H 0.000000 17 H 3.658621 0.000000 18 H 3.658316 2.567537 0.000000 19 H 1.858106 3.918002 3.917912 0.000000 20 O 2.062406 2.026695 3.171824 2.081826 0.000000 21 O 2.062389 3.172160 2.026663 2.081824 2.318995 22 H 5.427979 5.041422 4.408768 3.929405 4.562049 23 H 5.428348 4.409199 5.042011 3.929574 3.926205 21 22 23 21 O 0.000000 22 H 3.925617 0.000000 23 H 4.562357 2.328992 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): 1.9647063 1.1493924 1.0606827 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 386.8057658027 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101099903188 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594831 -0.000151687 -0.003047250 2 6 0.032270144 -0.007736062 -0.017333402 3 6 0.003419899 -0.000625001 -0.000357013 4 6 0.003440378 0.000638458 -0.000355351 5 6 0.032487428 0.007829024 -0.017444695 6 6 0.000612867 0.000168397 -0.003061951 7 1 -0.000849707 0.000101799 0.001651353 8 1 0.001417470 -0.000421880 -0.000724837 9 1 -0.001390928 0.000722537 0.003356619 10 1 -0.001390483 -0.000726122 0.003360174 11 1 0.001428219 0.000427381 -0.000730171 12 1 -0.000850006 -0.000100811 0.001656838 13 6 -0.006243819 -0.000006814 -0.002545840 14 6 -0.024128904 -0.005446058 0.022378444 15 6 -0.023981531 0.005342603 0.022283741 16 1 -0.000569392 -0.000001107 -0.000416826 17 1 -0.000191124 0.002031433 0.000298547 18 1 -0.000191917 -0.002035542 0.000292154 19 1 -0.000210506 0.000000724 -0.000166313 20 8 -0.006309494 0.001237478 -0.002131849 21 8 -0.006303277 -0.001250806 -0.002146212 22 1 -0.001528179 0.000345225 -0.002403796 23 1 -0.001531970 -0.000343168 -0.002412365 ------------------------------------------------------------------- Cartesian Forces: Max 0.032487428 RMS 0.008749614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002058748 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.35001 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724311 0.769537 1.453418 2 6 0 -0.878182 1.299024 0.009775 3 6 0 -2.051211 0.671769 -0.705781 4 6 0 -2.051929 -0.669719 -0.706543 5 6 0 -0.879510 -1.298855 0.008232 6 6 0 -0.724964 -0.771475 1.452496 7 1 0 0.238423 1.152887 1.848696 8 1 0 -0.910408 2.402904 0.000873 9 1 0 -2.757542 1.301875 -1.225186 10 1 0 -2.758910 -1.298466 -1.226715 11 1 0 -0.912254 -2.402656 -0.002433 12 1 0 0.237605 -1.156107 1.846969 13 6 0 2.316861 -0.000724 0.366440 14 6 0 0.420017 -0.777275 -0.827843 15 6 0 0.420426 0.778296 -0.826737 16 1 0 3.357625 -0.000704 0.011447 17 1 0 0.461399 -1.270079 -1.812374 18 1 0 0.462320 1.272390 -1.810647 19 1 0 2.192069 -0.001565 1.458346 20 8 0 1.664865 -1.159210 -0.189466 21 8 0 1.665402 1.158878 -0.187658 22 1 0 -1.508320 1.165417 2.118348 23 1 0 -1.509044 -1.167515 2.117241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545360 0.000000 3 C 2.536211 1.510452 0.000000 4 C 2.915383 2.401404 1.341489 0.000000 5 C 2.528022 2.597880 2.401262 1.510392 0.000000 6 C 1.541012 2.528218 2.915484 2.536265 1.545287 7 H 1.109081 2.156339 3.463994 3.885467 3.263146 8 H 2.193720 1.104386 2.190347 3.353285 3.701895 9 H 3.404751 2.248806 1.079684 2.157327 3.436877 10 H 3.949601 3.437004 2.157322 1.079687 2.248831 11 H 3.495373 3.701857 3.353209 2.190365 1.104338 12 H 2.188211 3.263117 3.885401 3.463952 2.156218 13 C 3.320173 3.467687 4.547742 4.548095 3.468464 14 C 2.984337 2.588039 2.867333 2.477257 1.630901 15 C 2.551393 1.630120 2.476887 2.867705 2.588738 16 H 4.397130 4.430729 5.497467 5.497851 4.431537 17 H 4.028814 3.422717 3.362816 2.810714 2.261299 18 H 3.509284 2.260883 2.810572 3.363374 3.423468 19 H 3.016603 3.635428 4.810640 4.810893 3.635985 20 O 3.482426 3.542555 4.174720 3.784379 2.555861 21 O 2.924969 2.555082 3.784038 4.175112 3.543361 22 H 1.101601 2.204769 2.917897 3.412219 3.304637 23 H 2.192860 3.305028 3.412677 2.918266 2.204877 6 7 8 9 10 6 C 0.000000 7 H 2.188209 0.000000 8 H 3.495465 2.509343 0.000000 9 H 3.949700 4.294969 2.475357 0.000000 10 H 3.404824 4.944825 4.315562 2.600342 0.000000 11 H 2.193775 4.170447 4.805562 4.315525 2.475528 12 H 1.109095 2.308995 4.170439 4.944766 4.294986 13 C 3.320583 2.801393 4.040585 5.475363 5.475922 14 C 2.551659 3.304901 3.545468 3.818066 3.245970 15 C 2.984729 2.707653 2.257301 3.245362 3.818521 16 H 4.397527 3.799431 4.898321 6.373479 6.374107 17 H 3.509336 4.395898 4.319783 4.161888 3.273254 18 H 4.029284 3.668134 2.538514 3.272789 4.162524 19 H 3.016932 2.302578 4.187011 5.779182 5.779594 20 O 2.925347 3.396267 4.399649 5.165978 4.545884 21 O 3.482847 2.486572 2.866695 4.545255 5.166500 22 H 2.192842 1.767479 2.524396 3.571889 4.338680 23 H 1.101596 2.917194 4.193479 4.339176 3.572304 11 12 13 14 15 11 H 0.000000 12 H 2.509253 0.000000 13 C 4.041352 2.801817 0.000000 14 C 2.257900 2.707657 2.372205 0.000000 15 C 3.545979 3.305154 2.372132 1.555572 0.000000 16 H 4.899126 3.799819 1.099641 3.152302 3.152227 17 H 2.538807 3.667951 3.130692 1.101757 2.273544 18 H 4.320307 4.396163 3.130471 2.273504 1.101800 19 H 4.187593 2.303025 1.099014 2.994755 2.994746 20 O 2.867522 2.486794 1.440909 1.450188 2.389283 21 O 4.400358 3.396685 1.440868 2.389459 1.450252 22 H 4.193346 2.917426 4.365899 4.021515 3.541673 23 H 2.524827 1.767473 4.366263 3.542187 4.021944 16 17 18 19 20 16 H 0.000000 17 H 3.650447 0.000000 18 H 3.650149 2.542469 0.000000 19 H 1.857966 3.911772 3.911688 0.000000 20 O 2.061053 2.023476 3.160225 2.081674 0.000000 21 O 2.061042 3.160564 2.023459 2.081666 2.318089 22 H 5.429208 5.026133 4.396802 3.935776 4.560592 23 H 5.429575 4.397163 5.026700 3.935965 3.923603 21 22 23 21 O 0.000000 22 H 3.923037 0.000000 23 H 4.560896 2.332932 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): 1.9724921 1.1554970 1.0646636 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 387.2944376733 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106187767806 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=2.62D-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=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286433 -0.000069682 -0.003135088 2 6 0.024410484 -0.004960566 -0.012754567 3 6 0.003781980 -0.000321504 0.000575808 4 6 0.003812686 0.000334159 0.000574392 5 6 0.024609595 0.005047144 -0.012856791 6 6 0.000307555 0.000088492 -0.003155239 7 1 -0.000857858 0.000147416 0.001457392 8 1 0.001307423 -0.000255732 -0.000647707 9 1 -0.001094686 0.000559809 0.003027505 10 1 -0.001092160 -0.000564049 0.003031062 11 1 0.001317679 0.000261017 -0.000652729 12 1 -0.000858704 -0.000146201 0.001462947 13 6 -0.005840366 -0.000008956 -0.002234264 14 6 -0.016853466 -0.003037081 0.016688203 15 6 -0.016734481 0.002949239 0.016604458 16 1 -0.000539128 -0.000001481 -0.000382184 17 1 -0.000300088 0.001671070 0.000239916 18 1 -0.000299883 -0.001676421 0.000233360 19 1 -0.000232349 0.000000756 -0.000152704 20 8 -0.006150087 0.000855839 -0.001740492 21 8 -0.006141622 -0.000874611 -0.001757790 22 1 -0.001417512 0.000210256 -0.002207499 23 1 -0.001421444 -0.000208912 -0.002217989 ------------------------------------------------------------------- Cartesian Forces: Max 0.024609595 RMS 0.006527113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003135017 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60758 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724301 0.769518 1.450946 2 6 0 -0.862012 1.296243 0.001526 3 6 0 -2.048104 0.671576 -0.704858 4 6 0 -2.048794 -0.669516 -0.705622 5 6 0 -0.863194 -1.296011 -0.000090 6 6 0 -0.724937 -0.771440 1.450006 7 1 0 0.230658 1.154542 1.861439 8 1 0 -0.898903 2.401372 -0.004699 9 1 0 -2.767062 1.306709 -1.199165 10 1 0 -2.768398 -1.303343 -1.200665 11 1 0 -0.900657 -2.401077 -0.008050 12 1 0 0.229833 -1.157750 1.859763 13 6 0 2.312476 -0.000733 0.364838 14 6 0 0.409581 -0.778841 -0.817087 15 6 0 0.410067 0.779802 -0.816038 16 1 0 3.352783 -0.000720 0.008098 17 1 0 0.458523 -1.256493 -1.811078 18 1 0 0.459447 1.258752 -1.809407 19 1 0 2.189749 -0.001558 1.457011 20 8 0 1.661356 -1.158858 -0.190346 21 8 0 1.661899 1.158513 -0.188550 22 1 0 -1.521342 1.166757 2.099344 23 1 0 -1.522105 -1.168846 2.098135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548296 0.000000 3 C 2.531707 1.515257 0.000000 4 C 2.911337 2.402648 1.341091 0.000000 5 C 2.528083 2.592254 2.402521 1.515228 0.000000 6 C 1.540958 2.528279 2.911444 2.531742 1.548247 7 H 1.108466 2.161777 3.465818 3.887530 3.266039 8 H 2.193704 1.105763 2.191594 3.353192 3.697558 9 H 3.388884 2.251885 1.079182 2.159852 3.440443 10 H 3.937782 3.440555 2.159850 1.079183 2.251941 11 H 3.494631 3.697534 3.353114 2.191605 1.105730 12 H 2.189033 3.266075 3.887507 3.465791 2.161684 13 C 3.315861 3.448407 4.539924 4.540246 3.449029 14 C 2.971040 2.567693 2.855962 2.463327 1.598407 15 C 2.534978 1.597907 2.463063 2.856345 2.568260 16 H 4.392915 4.409836 5.489069 5.489419 4.410478 17 H 4.018034 3.397912 3.350276 2.802359 2.242359 18 H 3.502929 2.242128 2.802252 3.350795 3.398503 19 H 3.014347 3.621598 4.804809 4.805039 3.622046 20 O 3.479056 3.525864 4.168369 3.777588 2.535421 21 O 2.921167 2.534802 3.777275 4.168728 3.526514 22 H 1.101586 2.202798 2.895899 3.393808 3.302424 23 H 2.193763 3.302749 3.394200 2.896167 2.202925 6 7 8 9 10 6 C 0.000000 7 H 2.189028 0.000000 8 H 3.494735 2.512562 0.000000 9 H 3.937904 4.286815 2.472864 0.000000 10 H 3.388911 4.940852 4.318595 2.610053 0.000000 11 H 2.193747 4.173403 4.802451 4.318554 2.473016 12 H 1.108477 2.312292 4.173441 4.940848 4.286818 13 C 3.316241 2.812194 4.027359 5.473319 5.473836 14 C 2.535133 3.308245 3.533534 3.819236 3.243730 15 C 2.971454 2.709520 2.236328 3.243234 3.819695 16 H 4.393281 3.810140 4.883344 6.373332 6.373916 17 H 3.502931 4.399135 4.299487 4.165194 3.284482 18 H 4.018485 3.679445 2.531337 3.284061 4.165799 19 H 3.014658 2.310447 4.177373 5.773804 5.774177 20 O 2.921513 3.407130 4.389149 5.167942 4.545805 21 O 3.479449 2.500183 2.852403 4.545217 5.168428 22 H 2.193742 1.768121 2.517678 3.528678 4.306577 23 H 1.101580 2.919989 4.190078 4.307027 3.528940 11 12 13 14 15 11 H 0.000000 12 H 2.512488 0.000000 13 C 4.028017 2.812631 0.000000 14 C 2.236719 2.709503 2.371373 0.000000 15 C 3.533954 3.308550 2.371258 1.558643 0.000000 16 H 4.884028 3.810539 1.099774 3.154179 3.154045 17 H 2.531472 3.679283 3.122289 1.103886 2.266924 18 H 4.299897 4.399433 3.122076 2.266929 1.103908 19 H 4.177883 2.310901 1.099047 2.990768 2.990744 20 O 2.853112 2.500441 1.439945 1.450571 2.390735 21 O 4.389756 3.407561 1.439909 2.390962 1.450603 22 H 4.189964 2.920161 4.366886 4.002422 3.518455 23 H 2.518056 1.768114 4.367243 3.518811 4.002863 16 17 18 19 20 16 H 0.000000 17 H 3.641855 0.000000 18 H 3.641564 2.515245 0.000000 19 H 1.857955 3.905433 3.905358 0.000000 20 O 2.059513 2.020671 3.148139 2.081424 0.000000 21 O 2.059510 3.148486 2.020673 2.081409 2.317372 22 H 5.430783 5.008333 4.382958 3.943317 4.558588 23 H 5.431142 4.383208 5.008858 3.943534 3.920671 21 22 23 21 O 0.000000 22 H 3.920146 0.000000 23 H 4.558882 2.335603 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): 1.9805644 1.1623065 1.0689686 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 387.8273903916 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109838037008 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-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 -0.000279320 0.000059164 -0.002873874 2 6 0.015693320 -0.001916060 -0.007691421 3 6 0.003730806 -0.000059423 0.001557551 4 6 0.003769883 0.000070417 0.001552386 5 6 0.015843677 0.001983027 -0.007766042 6 6 -0.000257188 -0.000038782 -0.002896894 7 1 -0.000827827 0.000168231 0.001169460 8 1 0.001084772 -0.000067758 -0.000511979 9 1 -0.000747630 0.000330500 0.002503486 10 1 -0.000742968 -0.000335028 0.002506349 11 1 0.001093533 0.000071965 -0.000516071 12 1 -0.000829160 -0.000166764 0.001174342 13 6 -0.005028181 -0.000010799 -0.001752146 14 6 -0.009041405 -0.000874066 0.009956981 15 6 -0.008975737 0.000815584 0.009902548 16 1 -0.000468530 -0.000001701 -0.000312611 17 1 -0.000280068 0.001218820 0.000105080 18 1 -0.000280130 -0.001224168 0.000100022 19 1 -0.000247379 0.000000619 -0.000126800 20 8 -0.005405623 0.000338929 -0.001197016 21 8 -0.005396836 -0.000363563 -0.001217150 22 1 -0.001202341 0.000042290 -0.001827510 23 1 -0.001205666 -0.000041433 -0.001838689 ------------------------------------------------------------------- Cartesian Forces: Max 0.015843677 RMS 0.004098606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005675074 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86479 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725280 0.769670 1.447449 2 6 0 -0.846523 1.295515 -0.005659 3 6 0 -2.043339 0.671536 -0.701909 4 6 0 -2.043973 -0.669464 -0.702682 5 6 0 -0.847546 -1.295212 -0.007352 6 6 0 -0.725888 -0.771563 1.446479 7 1 0 0.218974 1.157402 1.877441 8 1 0 -0.884230 2.401658 -0.011336 9 1 0 -2.777659 1.311015 -1.166377 10 1 0 -2.778913 -1.307717 -1.167851 11 1 0 -0.885866 -2.401308 -0.014739 12 1 0 0.218133 -1.160587 1.875833 13 6 0 2.306605 -0.000748 0.362974 14 6 0 0.402200 -0.779102 -0.808504 15 6 0 0.402734 0.780008 -0.807502 16 1 0 3.346293 -0.000746 0.004073 17 1 0 0.455160 -1.241932 -1.811428 18 1 0 0.456071 1.244124 -1.809814 19 1 0 2.185720 -0.001552 1.455344 20 8 0 1.656656 -1.158867 -0.191175 21 8 0 1.657207 1.158494 -0.189400 22 1 0 -1.539060 1.166365 2.075746 23 1 0 -1.539876 -1.168445 2.074381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550076 0.000000 3 C 2.523222 1.518711 0.000000 4 C 2.903984 2.404344 1.341001 0.000000 5 C 2.528860 2.590728 2.404252 1.518710 0.000000 6 C 1.541234 2.529045 2.904097 2.523225 1.550043 7 H 1.107630 2.168046 3.465136 3.887853 3.271884 8 H 2.194699 1.106800 2.194025 3.354811 3.697054 9 H 3.367106 2.253174 1.078837 2.162315 3.443994 10 H 3.920809 3.444073 2.162317 1.078836 2.253240 11 H 3.495552 3.697043 3.354745 2.194028 1.106784 12 H 2.190762 3.271994 3.887890 3.465122 2.167991 13 C 3.310885 3.429053 4.528571 4.528834 3.429497 14 C 2.959600 2.551060 2.845413 2.450914 1.571649 15 C 2.521374 1.571415 2.450753 2.845757 2.551466 16 H 4.388005 4.388633 5.477089 5.477376 4.389084 17 H 4.007526 3.375473 3.336899 2.793332 2.225887 18 H 3.497208 2.225841 2.793271 3.337332 3.375873 19 H 3.011440 3.607133 4.794969 4.795152 3.607456 20 O 3.475337 3.510600 4.159470 3.767733 2.514639 21 O 2.916625 2.514200 3.767470 4.159762 3.511069 22 H 1.101981 2.197392 2.866098 3.368214 3.298007 23 H 2.193833 3.298243 3.368500 2.866213 2.197499 6 7 8 9 10 6 C 0.000000 7 H 2.190753 0.000000 8 H 3.495659 2.516488 0.000000 9 H 3.920958 4.274135 2.471577 0.000000 10 H 3.367060 4.933350 4.322825 2.618733 0.000000 11 H 2.194725 4.179166 4.802968 4.322787 2.471687 12 H 1.107638 2.317990 4.179259 4.933420 4.274102 13 C 3.311216 2.827212 4.011620 5.468947 5.469377 14 C 2.521426 3.316311 3.522445 3.822063 3.244695 15 C 2.959998 2.717556 2.218086 3.244327 3.822476 16 H 4.388320 3.825041 4.865091 6.371300 6.371791 17 H 3.497152 4.406851 4.279024 4.169503 3.298143 18 H 4.007926 3.695888 2.524047 3.297802 4.170028 19 H 3.011720 2.321515 4.165473 5.764667 5.764963 20 O 2.916921 3.422164 4.377875 5.168606 4.544263 21 O 3.475681 2.518005 2.834796 4.543763 5.169016 22 H 2.193808 1.769206 2.512104 3.473674 4.263712 23 H 1.101977 2.922653 4.186374 4.264076 3.473713 11 12 13 14 15 11 H 0.000000 12 H 2.516439 0.000000 13 C 4.012135 2.827665 0.000000 14 C 2.218271 2.717550 2.367479 0.000000 15 C 3.522745 3.316667 2.367344 1.559111 0.000000 16 H 4.865616 3.825454 1.099891 3.151793 3.151630 17 H 2.524003 3.695767 3.113906 1.105835 2.258065 18 H 4.279283 4.407182 3.113710 2.258090 1.105838 19 H 4.165887 2.321976 1.099039 2.985053 2.985021 20 O 2.835349 2.518307 1.439012 1.448785 2.389857 21 O 4.378346 3.422610 1.438985 2.390107 1.448794 22 H 4.186297 2.922739 4.368625 3.983997 3.497565 23 H 2.512390 1.769203 4.368964 3.497753 3.984401 16 17 18 19 20 16 H 0.000000 17 H 3.632524 0.000000 18 H 3.632255 2.486057 0.000000 19 H 1.858257 3.899382 3.899315 0.000000 20 O 2.057727 2.018839 3.136203 2.080940 0.000000 21 O 2.057737 3.136549 2.018862 2.080917 2.317362 22 H 5.433292 4.988680 4.368544 3.952584 4.556121 23 H 5.433630 4.368647 4.989115 3.952836 3.917990 21 22 23 21 O 0.000000 22 H 3.917534 0.000000 23 H 4.556390 2.334811 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): 1.9882597 1.1700198 1.0735629 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 388.3871382223 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000777 -0.000001 0.000347 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019206235 A.U. after 11 cycles NFock= 10 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 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=3.18D-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 -0.001088801 0.000210014 -0.002086455 2 6 0.007451433 0.000627156 -0.003119927 3 6 0.002958529 0.000143230 0.002448196 4 6 0.002998512 -0.000136263 0.002438944 5 6 0.007530394 -0.000591231 -0.003154845 6 6 -0.001070515 -0.000189865 -0.002106070 7 1 -0.000729931 0.000131761 0.000756888 8 1 0.000729108 0.000084847 -0.000312043 9 1 -0.000343704 0.000032503 0.001712633 10 1 -0.000337840 -0.000036433 0.001713558 11 1 0.000734930 -0.000082535 -0.000314321 12 1 -0.000731515 -0.000129973 0.000759879 13 6 -0.003576833 -0.000010973 -0.001015141 14 6 -0.002290992 0.000370949 0.003052144 15 6 -0.002287978 -0.000390989 0.003039287 16 1 -0.000330607 -0.000001480 -0.000181304 17 1 -0.000131141 0.000651968 -0.000054842 18 1 -0.000132805 -0.000654893 -0.000056594 19 1 -0.000239704 0.000000231 -0.000079829 20 8 -0.003730593 -0.000267769 -0.000484836 21 8 -0.003724951 0.000238697 -0.000506457 22 1 -0.000826814 -0.000121344 -0.001219918 23 1 -0.000828182 0.000122393 -0.001228947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007530394 RMS 0.001942236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004007 at pt 33 Maximum DWI gradient std dev = 0.012343548 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 4.12027 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729380 0.770199 1.443044 2 6 0 -0.833312 1.298440 -0.010759 3 6 0 -2.036922 0.671724 -0.694102 4 6 0 -2.037459 -0.669644 -0.694907 5 6 0 -0.834188 -1.298072 -0.012516 6 6 0 -0.729948 -0.772036 1.442031 7 1 0 0.201452 1.161126 1.896148 8 1 0 -0.866927 2.405084 -0.018176 9 1 0 -2.788208 1.312163 -1.128784 10 1 0 -2.789290 -1.308961 -1.130289 11 1 0 -0.868427 -2.404680 -0.021620 12 1 0 0.200601 -1.164258 1.894607 13 6 0 2.299349 -0.000775 0.361519 14 6 0 0.400714 -0.778363 -0.807006 15 6 0 0.401218 0.779250 -0.806002 16 1 0 3.338677 -0.000783 0.001398 17 1 0 0.454202 -1.230736 -1.815900 18 1 0 0.455033 1.232908 -1.814295 19 1 0 2.178391 -0.001552 1.453850 20 8 0 1.651410 -1.159863 -0.191477 21 8 0 1.651968 1.159430 -0.189746 22 1 0 -1.562252 1.162833 2.049938 23 1 0 -1.563108 -1.164884 2.048392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550285 0.000000 3 C 2.507341 1.519345 0.000000 4 C 2.890511 2.406529 1.341368 0.000000 5 C 2.531282 2.596513 2.406497 1.519355 0.000000 6 C 1.542236 2.531433 2.890621 2.507304 1.550254 7 H 1.106606 2.173910 3.458212 3.883041 3.280732 8 H 2.197028 1.107179 2.197794 3.358877 3.703305 9 H 3.338682 2.252063 1.078675 2.163199 3.446386 10 H 3.897202 3.446409 2.163199 1.078673 2.252101 11 H 3.499205 3.703302 3.358850 2.197794 1.107174 12 H 2.193377 3.280895 3.883137 3.458198 2.173893 13 C 3.307159 3.411761 4.513296 4.513460 3.412028 14 C 2.955992 2.543607 2.838586 2.443168 1.557658 15 C 2.517249 1.557573 2.443074 2.838799 2.543839 16 H 4.384273 4.369624 5.461964 5.462147 4.369892 17 H 4.003165 3.363474 3.329187 2.789233 2.217359 18 H 3.496741 2.217402 2.789194 3.329451 3.363683 19 H 3.008463 3.592410 4.778689 4.778796 3.592607 20 O 3.473466 3.499965 4.148631 3.755197 2.495862 21 O 2.913473 2.495591 3.755016 4.148803 3.500243 22 H 1.102795 2.190026 2.827765 3.334362 3.292392 23 H 2.192281 3.292517 3.334502 2.827713 2.190069 6 7 8 9 10 6 C 0.000000 7 H 2.193363 0.000000 8 H 3.499294 2.520616 0.000000 9 H 3.897359 4.255713 2.473711 0.000000 10 H 3.338564 4.919877 4.327401 2.621125 0.000000 11 H 2.197038 4.187773 4.809765 4.327388 2.473754 12 H 1.106609 2.325385 4.187906 4.920013 4.255629 13 C 3.307414 2.847151 3.994700 5.461506 5.461784 14 C 2.517261 3.332922 3.516177 3.826625 3.249949 15 C 2.956295 2.736303 2.207305 3.249712 3.826895 16 H 4.384514 3.844774 4.845171 6.367092 6.367419 17 H 3.496675 4.423143 4.265721 4.177521 3.316085 18 H 4.003454 3.719791 2.519448 3.315844 4.177869 19 H 3.008691 2.335751 4.151231 5.750039 5.750213 20 O 2.913696 3.442027 4.368169 5.167172 4.541301 21 O 3.473727 2.540660 2.815301 4.540956 5.167431 22 H 2.192259 1.770397 2.510730 3.410211 4.210610 23 H 1.102796 2.923555 4.183305 4.210829 3.410029 11 12 13 14 15 11 H 0.000000 12 H 2.520593 0.000000 13 C 3.995042 2.847595 0.000000 14 C 2.207364 2.736361 2.361125 0.000000 15 C 3.516342 3.333280 2.361026 1.557613 0.000000 16 H 4.845511 3.845183 1.099950 3.144801 3.144679 17 H 2.519312 3.719757 3.107817 1.106964 2.250054 18 H 4.265826 4.423471 3.107674 2.250064 1.106958 19 H 4.151522 2.336195 1.099008 2.979101 2.979081 20 O 2.815670 2.540986 1.438442 1.445220 2.387631 21 O 4.368470 3.442458 1.438426 2.387821 1.445228 22 H 4.183287 2.923548 4.372265 3.972859 3.486939 23 H 2.510901 1.770401 4.372558 3.487018 3.973135 16 17 18 19 20 16 H 0.000000 17 H 3.624301 0.000000 18 H 3.624105 2.463644 0.000000 19 H 1.858999 3.895509 3.895462 0.000000 20 O 2.056098 2.019179 3.128931 2.080023 0.000000 21 O 2.056117 3.129204 2.019211 2.080002 2.319294 22 H 5.437796 4.973929 4.359662 3.962767 4.554831 23 H 5.438089 4.359659 4.974199 3.963034 3.917928 21 22 23 21 O 0.000000 22 H 3.917577 0.000000 23 H 4.555042 2.327718 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): 1.9929147 1.1775474 1.0774614 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 388.8277478363 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072353750 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=2.36D-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 -0.001484155 0.000229902 -0.000921088 2 6 0.002616043 0.001053381 -0.000901360 3 6 0.001340083 0.000174711 0.002472044 4 6 0.001366701 -0.000174271 0.002459839 5 6 0.002644880 -0.001041062 -0.000913025 6 6 -0.001473986 -0.000213619 -0.000930827 7 1 -0.000518332 0.000022178 0.000306460 8 1 0.000339052 0.000082679 -0.000119969 9 1 -0.000025156 -0.000149977 0.000821171 10 1 -0.000021160 0.000147208 0.000819254 11 1 0.000341680 -0.000081846 -0.000120399 12 1 -0.000519421 -0.000020202 0.000306910 13 6 -0.001693862 -0.000007818 -0.000132172 14 6 0.000422756 0.000181718 -0.000914735 15 6 0.000405508 -0.000179272 -0.000905772 16 1 -0.000138843 -0.000000728 0.000000346 17 1 0.000032990 0.000139976 -0.000115117 18 1 0.000030563 -0.000139372 -0.000114404 19 1 -0.000183923 -0.000000110 -0.000015052 20 8 -0.001391280 -0.000472688 0.000039987 21 8 -0.001389606 0.000447758 0.000022110 22 1 -0.000350776 -0.000133567 -0.000570071 23 1 -0.000349755 0.000135021 -0.000574129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644880 RMS 0.000871843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025682631 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25139 NET REACTION COORDINATE UP TO THIS POINT = 4.37166 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736973 0.770841 1.439127 2 6 0 -0.823021 1.301989 -0.014861 3 6 0 -2.032787 0.671952 -0.681491 4 6 0 -2.033212 -0.669889 -0.682373 5 6 0 -0.823782 -1.301573 -0.016675 6 6 0 -0.737491 -0.772589 1.438069 7 1 0 0.182176 1.163133 1.912116 8 1 0 -0.851203 2.408742 -0.024070 9 1 0 -2.797287 1.310382 -1.095073 10 1 0 -2.798140 -1.307285 -1.096749 11 1 0 -0.852575 -2.408294 -0.027521 12 1 0 0.181357 -1.166159 1.910580 13 6 0 2.292862 -0.000811 0.363013 14 6 0 0.403781 -0.778136 -0.813554 15 6 0 0.404219 0.779044 -0.812504 16 1 0 3.333661 -0.000823 0.007147 17 1 0 0.458265 -1.228323 -1.823430 18 1 0 0.458966 1.230568 -1.821764 19 1 0 2.166402 -0.001560 1.454749 20 8 0 1.648816 -1.161106 -0.191630 21 8 0 1.649386 1.160587 -0.189963 22 1 0 -1.584769 1.159665 2.028588 23 1 0 -1.585597 -1.161663 2.026923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550357 0.000000 3 C 2.487154 1.518182 0.000000 4 C 2.873448 2.407995 1.341842 0.000000 5 C 2.534127 2.603563 2.408003 1.518190 0.000000 6 C 1.543431 2.534206 2.873504 2.487109 1.550339 7 H 1.105643 2.177830 3.445884 3.872891 3.287394 8 H 2.199253 1.107149 2.201087 3.362808 3.710424 9 H 3.310313 2.250478 1.078473 2.162315 3.446734 10 H 3.872685 3.446721 2.162310 1.078469 2.250485 11 H 3.503045 3.710422 3.362810 2.201087 1.107148 12 H 2.194896 3.287530 3.872973 3.445867 2.177832 13 C 3.306565 3.398354 4.500538 4.500602 3.398472 14 C 2.962301 2.543595 2.838497 2.442921 1.554321 15 C 2.524327 1.554292 2.442873 2.838558 2.543678 16 H 4.383616 4.356123 5.452120 5.452194 4.356243 17 H 4.008682 3.363792 3.334728 2.796662 2.216613 18 H 3.503574 2.216639 2.796625 3.334802 3.363856 19 H 3.004403 3.577100 4.759236 4.759276 3.577195 20 O 3.476173 3.494004 4.141771 3.746926 2.482756 21 O 2.915569 2.482630 3.746834 4.141816 3.494112 22 H 1.103361 2.185452 2.789823 3.301163 3.289361 23 H 2.190945 3.289375 3.301156 2.789710 2.185459 6 7 8 9 10 6 C 0.000000 7 H 2.194887 0.000000 8 H 3.503092 2.523536 0.000000 9 H 3.872769 4.235808 2.478041 0.000000 10 H 3.310208 4.902909 4.330134 2.617668 0.000000 11 H 2.199256 4.193804 4.817037 4.330141 2.478042 12 H 1.105642 2.329292 4.193920 4.903012 4.235723 13 C 3.306725 2.865220 3.980066 5.454802 5.454914 14 C 2.524350 3.353642 3.514891 3.832493 3.257683 15 C 2.962456 2.760504 2.203094 3.257577 3.832579 16 H 4.383771 3.862066 4.829085 6.365742 6.365879 17 H 3.503555 4.444051 4.263876 4.192153 3.337435 18 H 4.008823 3.744732 2.517208 3.337310 4.192265 19 H 3.004557 2.345815 4.135505 5.732451 5.732516 20 O 2.915703 3.461049 4.361419 5.166459 4.540488 21 O 3.476326 2.563483 2.799706 4.540327 5.166540 22 H 2.190936 1.770783 2.512313 3.354128 4.162432 23 H 1.103363 2.922820 4.182547 4.162458 3.353922 11 12 13 14 15 11 H 0.000000 12 H 2.523519 0.000000 13 C 3.980235 2.865564 0.000000 14 C 2.203110 2.760605 2.357365 0.000000 15 C 3.514947 3.353903 2.357327 1.557180 0.000000 16 H 4.829254 3.862394 1.099955 3.140376 3.140327 17 H 2.517125 3.744779 3.106938 1.107016 2.248202 18 H 4.263891 4.444295 3.106882 2.248204 1.107013 19 H 4.135664 2.346162 1.099036 2.975752 2.975747 20 O 2.799887 2.563737 1.438300 1.443456 2.387192 21 O 4.361549 3.461377 1.438294 2.387267 1.443459 22 H 4.182586 2.922770 4.376856 3.973308 3.488946 23 H 2.512399 1.770786 4.377056 3.488987 3.973418 16 17 18 19 20 16 H 0.000000 17 H 3.622937 0.000000 18 H 3.622859 2.458892 0.000000 19 H 1.859582 3.894757 3.894742 0.000000 20 O 2.055352 2.021064 3.129406 2.079183 0.000000 21 O 2.055361 3.129517 2.021082 2.079175 2.321693 22 H 5.442785 4.971369 4.359712 3.968504 4.557567 23 H 5.442991 4.359705 4.971458 3.968718 3.922168 21 22 23 21 O 0.000000 22 H 3.921954 0.000000 23 H 4.557690 2.321329 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): 1.9944366 1.1819358 1.0791214 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 389.0028378879 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000895 0.000002 0.000421 Rot= 1.000000 0.000000 0.000088 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524673115 A.U. after 10 cycles NFock= 9 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 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 -0.000687824 0.000100732 -0.000243772 2 6 0.000742924 0.000190025 -0.000371342 3 6 0.000063422 0.000078267 0.001141114 4 6 0.000073156 -0.000080300 0.001132500 5 6 0.000751687 -0.000185942 -0.000375716 6 6 -0.000682478 -0.000092191 -0.000247839 7 1 -0.000236586 -0.000020657 0.000056733 8 1 0.000099674 0.000001330 -0.000040354 9 1 0.000024135 -0.000081039 0.000306935 10 1 0.000024722 0.000078938 0.000304574 11 1 0.000100626 -0.000001056 -0.000040209 12 1 -0.000236459 0.000021867 0.000056269 13 6 -0.000543737 -0.000003632 0.000396711 14 6 0.000358881 0.000023675 -0.000714102 15 6 0.000353132 -0.000020902 -0.000709247 16 1 -0.000026634 -0.000000371 0.000106046 17 1 0.000043936 -0.000001458 -0.000052295 18 1 0.000042938 0.000002160 -0.000051892 19 1 -0.000125303 -0.000000048 0.000017279 20 8 -0.000014810 -0.000063545 -0.000130345 21 8 -0.000011812 0.000053592 -0.000138307 22 1 -0.000057326 -0.000044116 -0.000200907 23 1 -0.000056264 0.000044669 -0.000201835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141114 RMS 0.000327213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038417794 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62542 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741096 0.771189 1.436234 2 6 0 -0.817123 1.302651 -0.018500 3 6 0 -2.034086 0.672024 -0.670430 4 6 0 -2.034440 -0.669998 -0.671389 5 6 0 -0.817815 -1.302203 -0.020354 6 6 0 -0.741536 -0.772856 1.435138 7 1 0 0.171346 1.164405 1.919723 8 1 0 -0.842226 2.409449 -0.029212 9 1 0 -2.807200 1.309828 -1.068270 10 1 0 -2.807890 -1.306822 -1.070139 11 1 0 -0.843507 -2.408970 -0.032646 12 1 0 0.170663 -1.167278 1.918099 13 6 0 2.282843 -0.000851 0.375171 14 6 0 0.407079 -0.778003 -0.819764 15 6 0 0.407483 0.778943 -0.818671 16 1 0 3.332001 -0.000896 0.044323 17 1 0 0.461962 -1.229025 -1.829131 18 1 0 0.462585 1.231354 -1.827404 19 1 0 2.129626 -0.001568 1.463802 20 8 0 1.652087 -1.160204 -0.197013 21 8 0 1.652695 1.159628 -0.195401 22 1 0 -1.596310 1.158617 2.016198 23 1 0 -1.596993 -1.160619 2.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 C 2.473801 1.517795 0.000000 4 C 2.862139 2.408210 1.342022 0.000000 5 C 2.535052 2.604855 2.408211 1.517796 0.000000 6 C 1.544046 2.535056 2.862128 2.473790 1.550640 7 H 1.104957 2.180112 3.437333 3.865797 3.290363 8 H 2.200376 1.107134 2.202348 3.364039 3.711742 9 H 3.291118 2.249995 1.078321 2.162032 3.446517 10 H 3.856381 3.446513 2.162030 1.078319 2.249993 11 H 3.504498 3.711742 3.364040 2.202348 1.107133 12 H 2.195712 3.290394 3.865802 3.437327 2.180113 13 C 3.296378 3.385835 4.492429 4.492436 3.385858 14 C 2.967799 2.543583 2.843266 2.448406 1.553771 15 C 2.530591 1.553770 2.448401 2.843257 2.543587 16 H 4.373060 4.349530 5.455142 5.455147 4.349547 17 H 4.013828 3.365089 3.344672 2.808006 2.216947 18 H 3.508837 2.216950 2.807989 3.344644 3.365080 19 H 2.973039 3.547046 4.727068 4.727080 3.547080 20 O 3.482112 3.492065 4.143555 3.749109 2.480280 21 O 2.922901 2.480272 3.749102 4.143557 3.492087 22 H 1.103562 2.183547 2.765211 3.280079 3.287740 23 H 2.190629 3.287714 3.280027 2.765170 2.183545 6 7 8 9 10 6 C 0.000000 7 H 2.195713 0.000000 8 H 3.504500 2.525036 0.000000 9 H 3.856370 4.221491 2.479905 0.000000 10 H 3.291102 4.891021 4.331055 2.616651 0.000000 11 H 2.200376 4.196508 4.818420 4.331058 2.479904 12 H 1.104955 2.331684 4.196539 4.891024 4.221471 13 C 3.296420 2.863892 3.967257 5.450682 5.450692 14 C 2.530597 3.366497 3.513628 3.840883 3.267776 15 C 2.967824 2.775454 2.200811 3.267771 3.840870 16 H 4.373099 3.855488 4.820720 6.375394 6.375401 17 H 3.508838 4.457226 4.263696 4.208575 3.357686 18 H 4.013844 3.759024 2.514743 3.357668 4.208539 19 H 2.973092 2.324268 4.107797 5.701175 5.701194 20 O 2.922907 3.475194 4.358001 5.171594 4.547004 21 O 3.482168 2.582279 2.795407 4.546990 5.171592 22 H 2.190630 1.770296 2.513349 3.317087 4.131803 23 H 1.103562 2.922626 4.182331 4.131742 3.317040 11 12 13 14 15 11 H 0.000000 12 H 2.525024 0.000000 13 C 3.967293 2.863998 0.000000 14 C 2.200811 2.775486 2.355913 0.000000 15 C 3.513630 3.366567 2.355910 1.556947 0.000000 16 H 4.820748 3.855586 1.100088 3.147334 3.147334 17 H 2.514731 3.759042 3.111747 1.106912 2.248540 18 H 4.263682 4.457292 3.111753 2.248541 1.106912 19 H 4.107853 2.324393 1.099360 2.963898 2.963892 20 O 2.795428 2.582318 1.438523 1.443586 2.386585 21 O 4.358027 3.475312 1.438524 2.386588 1.443586 22 H 4.182362 2.922602 4.368657 3.975770 3.492252 23 H 2.513365 1.770296 4.368712 3.492256 3.975775 16 17 18 19 20 16 H 0.000000 17 H 3.640777 0.000000 18 H 3.640790 2.460380 0.000000 19 H 1.860276 3.889879 3.889879 0.000000 20 O 2.055323 2.021124 3.129320 2.080573 0.000000 21 O 2.055323 3.129311 2.021124 2.080575 2.319833 22 H 5.433324 4.972310 4.360919 3.941291 4.563696 23 H 5.433379 4.360918 4.972300 3.941367 3.930317 21 22 23 21 O 0.000000 22 H 3.930293 0.000000 23 H 4.563744 2.319237 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): 1.9962062 1.1829001 1.0794546 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 389.0508379498 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000868 0.000001 0.000796 Rot= 1.000000 0.000000 0.000174 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645335825 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=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040765 0.000018612 0.000010903 2 6 0.000008599 -0.000009541 -0.000025527 3 6 -0.000037808 0.000035841 0.000074848 4 6 -0.000037307 -0.000035400 0.000074907 5 6 0.000008951 0.000009980 -0.000025615 6 6 0.000041964 -0.000017990 0.000010527 7 1 -0.000028915 -0.000006686 -0.000010662 8 1 0.000000199 -0.000007633 -0.000000954 9 1 0.000053976 -0.000035982 0.000051438 10 1 0.000053155 0.000035074 0.000050961 11 1 0.000000270 0.000007623 -0.000000917 12 1 -0.000028313 0.000006691 -0.000010600 13 6 -0.000286973 -0.000000042 0.000319442 14 6 0.000020129 -0.000000686 -0.000068912 15 6 0.000020124 0.000001164 -0.000068570 16 1 -0.000181417 -0.000000044 0.000129498 17 1 -0.000001805 0.000000056 -0.000005466 18 1 -0.000001820 -0.000000023 -0.000005426 19 1 -0.000069765 0.000000173 -0.000161875 20 8 0.000184175 0.000139736 -0.000151273 21 8 0.000184799 -0.000140726 -0.000151454 22 1 0.000028549 -0.000008676 -0.000017771 23 1 0.000028469 0.000008476 -0.000017502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319442 RMS 0.000082464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 16 Maximum DWI gradient std dev = 0.136384862 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 -0.741217 0.771183 1.436301 2 6 0 -0.817302 1.302640 -0.018433 3 6 0 -2.033964 0.672023 -0.670814 4 6 0 -2.034320 -0.669997 -0.671773 5 6 0 -0.817996 -1.302192 -0.020286 6 6 0 -0.741662 -0.772852 1.435206 7 1 0 0.171282 1.164340 1.919616 8 1 0 -0.842483 2.409425 -0.029092 9 1 0 -2.806738 1.309832 -1.068922 10 1 0 -2.807432 -1.306826 -1.070789 11 1 0 -0.843765 -2.408947 -0.032526 12 1 0 0.170590 -1.167221 1.917999 13 6 0 2.283757 -0.000849 0.373871 14 6 0 0.407031 -0.778000 -0.819517 15 6 0 0.407436 0.778938 -0.818426 16 1 0 3.331822 -0.000891 0.040546 17 1 0 0.462051 -1.228988 -1.828891 18 1 0 0.462675 1.231313 -1.827166 19 1 0 2.133281 -0.001567 1.462559 20 8 0 1.651791 -1.160308 -0.196351 21 8 0 1.652397 1.159732 -0.194737 22 1 0 -1.596261 1.158658 2.016352 23 1 0 -1.596955 -1.160656 2.014670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550641 0.000000 3 C 2.474058 1.517743 0.000000 4 C 2.862358 2.408170 1.342021 0.000000 5 C 2.535039 2.604832 2.408171 1.517744 0.000000 6 C 1.544035 2.535045 2.862346 2.474045 1.550640 7 H 1.104907 2.180014 3.437414 3.865846 3.290238 8 H 2.200334 1.107123 2.202272 3.363980 3.711708 9 H 3.291300 2.249763 1.078178 2.161962 3.446360 10 H 3.856536 3.446358 2.161962 1.078178 2.249764 11 H 3.504454 3.711708 3.363980 2.202272 1.107123 12 H 2.195640 3.290275 3.865854 3.437408 2.180015 13 C 3.297767 3.386673 4.492977 4.492986 3.386698 14 C 2.967686 2.543578 2.843086 2.448201 1.553782 15 C 2.530466 1.553780 2.448194 2.843078 2.543582 16 H 4.374229 4.349470 5.454402 5.454409 4.349491 17 H 4.013728 3.365061 3.344409 2.807714 2.216964 18 H 3.508746 2.216967 2.807696 3.344383 3.365053 19 H 2.976672 3.549681 4.729792 4.729806 3.549716 20 O 3.481767 3.492017 4.143349 3.748845 2.480116 21 O 2.922438 2.480104 3.748835 4.143350 3.492040 22 H 1.103492 2.183543 2.765730 3.280533 3.287761 23 H 2.190616 3.287734 3.280475 2.765684 2.183542 6 7 8 9 10 6 C 0.000000 7 H 2.195639 0.000000 8 H 3.504457 2.524959 0.000000 9 H 3.856522 4.221508 2.479647 0.000000 10 H 3.291284 4.891004 4.330899 2.616658 0.000000 11 H 2.200334 4.196374 4.818374 4.330900 2.479648 12 H 1.104907 2.331561 4.196412 4.891008 4.221488 13 C 3.297815 2.865231 3.968019 5.450933 5.450948 14 C 2.530474 3.366172 3.513650 3.840515 3.267349 15 C 2.967715 2.775099 2.200871 3.267340 3.840505 16 H 4.374274 3.857159 4.820715 6.374231 6.374243 17 H 3.508748 4.456890 4.263699 4.208103 3.357126 18 H 4.013748 3.758693 2.514847 3.357106 4.208071 19 H 2.976731 2.327591 4.110119 5.703678 5.703701 20 O 2.922450 3.474653 4.358024 5.171213 4.546513 21 O 3.481826 2.581514 2.795281 4.546494 5.171214 22 H 2.190616 1.770197 2.513253 3.317683 4.132311 23 H 1.103493 2.922551 4.182304 4.132241 3.317632 11 12 13 14 15 11 H 0.000000 12 H 2.524945 0.000000 13 C 3.968059 2.865350 0.000000 14 C 2.200871 2.775138 2.355895 0.000000 15 C 3.513652 3.366252 2.355891 1.556939 0.000000 16 H 4.820747 3.857271 1.099793 3.146110 3.146108 17 H 2.514833 3.758716 3.111125 1.106911 2.248508 18 H 4.263685 4.456965 3.111130 2.248509 1.106911 19 H 4.110177 2.327730 1.099039 2.964904 2.964898 20 O 2.795306 2.581565 1.438360 1.443579 2.386645 21 O 4.358051 3.474782 1.438360 2.386649 1.443579 22 H 4.182339 2.922524 4.369982 3.975673 3.492127 23 H 2.513272 1.770198 4.370046 3.492134 3.975681 16 17 18 19 20 16 H 0.000000 17 H 3.638489 0.000000 18 H 3.638499 2.460301 0.000000 19 H 1.859737 3.890143 3.890143 0.000000 20 O 2.054963 2.021234 3.129442 2.080023 0.000000 21 O 2.054962 3.129435 2.021234 2.080023 2.320041 22 H 5.434552 4.972262 4.360863 3.944907 4.563277 23 H 5.434616 4.360863 4.972252 3.944993 3.929753 21 22 23 21 O 0.000000 22 H 3.929719 0.000000 23 H 4.563328 2.319315 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): 1.9962789 1.1828664 1.0793769 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 389.0516598926 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000045 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113641873503 A.U. after 9 cycles NFock= 8 Conv=0.35D-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 0.000029412 0.000002671 -0.000020319 2 6 0.000051188 -0.000001338 -0.000025268 3 6 -0.000025051 0.000000417 0.000114646 4 6 -0.000024664 -0.000000722 0.000114363 5 6 0.000051623 0.000001607 -0.000025474 6 6 0.000030838 -0.000002085 -0.000020587 7 1 -0.000001074 0.000001799 0.000002462 8 1 0.000005369 -0.000000120 -0.000003069 9 1 -0.000007398 -0.000000238 0.000021124 10 1 -0.000007383 0.000000129 0.000021026 11 1 0.000005425 0.000000142 -0.000003056 12 1 -0.000000828 -0.000001619 0.000002319 13 6 -0.000294860 -0.000000508 0.000344268 14 6 0.000020618 -0.000002625 -0.000075253 15 6 0.000020559 0.000003069 -0.000074841 16 1 -0.000008731 -0.000000109 0.000090599 17 1 -0.000000765 -0.000001174 -0.000005879 18 1 -0.000000787 0.000001255 -0.000005827 19 1 -0.000088596 -0.000000006 0.000017224 20 8 0.000122356 0.000055530 -0.000229055 21 8 0.000123070 -0.000055983 -0.000229551 22 1 -0.000000290 -0.000000860 -0.000004967 23 1 -0.000000033 0.000000766 -0.000004885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344268 RMS 0.000077407 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 = 0.0006437698 Magnitude of analytic gradient = 0.0006429875 Magnitude of difference = 0.0000049907 Angle between gradients (degrees)= 0.4389 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 31 Maximum DWI gradient std dev = 0.199642524 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22586 NET REACTION COORDINATE UP TO THIS POINT = 4.85128 # OF POINTS ALONG THE PATH = 69 # 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 -0.737754 0.771245 1.436162 2 6 0 -0.815252 1.302598 -0.018593 3 6 0 -2.034079 0.672028 -0.667009 4 6 0 -2.034431 -0.670013 -0.667963 5 6 0 -0.815938 -1.302144 -0.020442 6 6 0 -0.738162 -0.772898 1.435067 7 1 0 0.173892 1.165402 1.919977 8 1 0 -0.840329 2.409399 -0.029268 9 1 0 -2.808351 1.309825 -1.062205 10 1 0 -2.809038 -1.306841 -1.064064 11 1 0 -0.841597 -2.408915 -0.032688 12 1 0 0.173275 -1.168223 1.918323 13 6 0 2.267157 -0.000868 0.391989 14 6 0 0.407028 -0.778257 -0.822990 15 6 0 0.407435 0.779207 -0.821888 16 1 0 3.327031 -0.000939 0.097262 17 1 0 0.459917 -1.229777 -1.832143 18 1 0 0.460555 1.232127 -1.830403 19 1 0 2.076179 -0.001580 1.474997 20 8 0 1.655624 -1.158187 -0.205586 21 8 0 1.656233 1.157611 -0.203957 22 1 0 -1.593110 1.158235 2.016286 23 1 0 -1.593723 -1.160259 2.014639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550695 0.000000 3 C 2.472576 1.517762 0.000000 4 C 2.861108 2.408167 1.342041 0.000000 5 C 2.535104 2.604743 2.408168 1.517762 0.000000 6 C 1.544144 2.535104 2.861107 2.472576 1.550695 7 H 1.104779 2.180661 3.436722 3.865601 3.291470 8 H 2.200353 1.107136 2.202320 3.364013 3.711633 9 H 3.289267 2.249805 1.078175 2.161975 3.446355 10 H 3.854840 3.446355 2.161975 1.078175 2.249804 11 H 3.504529 3.711633 3.364013 2.202320 1.107136 12 H 2.196359 3.291472 3.865602 3.436721 2.180661 13 C 3.273522 3.371772 4.480502 4.480504 3.371778 14 C 2.969048 2.543812 2.843704 2.448770 1.553765 15 C 2.531860 1.553765 2.448768 2.843702 2.543812 16 H 4.348724 4.344093 5.456967 5.456968 4.344096 17 H 4.015013 3.365701 3.345806 2.808991 2.217049 18 H 3.509815 2.217049 2.808984 3.345797 3.365698 19 H 2.918387 3.506004 4.683605 4.683609 3.506015 20 O 3.485155 3.492228 4.144455 3.750815 2.482663 21 O 2.927533 2.482664 3.750815 4.144456 3.492235 22 H 1.103602 2.183262 2.762413 3.277567 3.287206 23 H 2.190440 3.287205 3.277564 2.762412 2.183263 6 7 8 9 10 6 C 0.000000 7 H 2.196358 0.000000 8 H 3.504530 2.525020 0.000000 9 H 3.854839 4.219958 2.479745 0.000000 10 H 3.289267 4.890231 4.330942 2.616666 0.000000 11 H 2.200353 4.197602 4.818315 4.330942 2.479744 12 H 1.104779 2.333626 4.197604 4.890231 4.219957 13 C 3.273528 2.841952 3.955162 5.439979 5.439983 14 C 2.531858 3.369871 3.513835 3.841350 3.268118 15 C 2.969052 2.778762 2.200611 3.268116 3.841346 16 H 4.348728 3.824255 4.815872 6.380076 6.380078 17 H 3.509814 4.460617 4.264341 4.209983 3.358862 18 H 4.015014 3.761911 2.514429 3.358855 4.209972 19 H 2.918397 2.275642 4.072057 5.658251 5.658258 20 O 2.927524 3.480318 4.357584 5.172229 4.548878 21 O 3.485168 2.590076 2.798269 4.548875 5.172229 22 H 2.190440 1.769639 2.513241 3.313140 4.128394 23 H 1.103602 2.922692 4.181820 4.128390 3.313139 11 12 13 14 15 11 H 0.000000 12 H 2.525020 0.000000 13 C 3.955172 2.841963 0.000000 14 C 2.200611 2.778760 2.353845 0.000000 15 C 3.513836 3.369877 2.353844 1.557464 0.000000 16 H 4.815879 3.824263 1.100090 3.158718 3.158719 17 H 2.514427 3.761907 3.118188 1.106824 2.249308 18 H 4.264336 4.460622 3.118191 2.249308 1.106824 19 H 4.072075 2.275662 1.099718 2.944492 2.944489 20 O 2.798271 2.590066 1.438908 1.443789 2.385645 21 O 4.357591 3.480337 1.438908 2.385645 1.443789 22 H 4.181821 2.922691 4.345517 3.976435 3.493004 23 H 2.513242 1.769639 4.345524 3.493003 3.976437 16 17 18 19 20 16 H 0.000000 17 H 3.667831 0.000000 18 H 3.667837 2.461904 0.000000 19 H 1.860856 3.880457 3.880456 0.000000 20 O 2.055369 2.020032 3.127590 2.083019 0.000000 21 O 2.055368 3.127584 2.020031 2.083019 2.315800 22 H 5.406859 4.972719 4.361194 3.886109 4.566924 23 H 5.406864 4.361193 4.972717 3.886120 3.935436 21 22 23 21 O 0.000000 22 H 3.935443 0.000000 23 H 4.566937 2.318495 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): 1.9947739 1.1846645 1.0819697 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 389.1601206885 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= -0.000594 0.000000 0.000894 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670914421 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005124 0.000003516 0.000000233 2 6 0.000006661 -0.000000084 -0.000002028 3 6 0.000001098 0.000001184 0.000009242 4 6 0.000001116 -0.000001230 0.000009274 5 6 0.000006695 0.000000103 -0.000001994 6 6 -0.000005137 -0.000003446 0.000000216 7 1 0.000005866 0.000000182 0.000001685 8 1 -0.000000009 -0.000000527 -0.000000004 9 1 0.000002035 -0.000001190 0.000002337 10 1 0.000002043 0.000001181 0.000002337 11 1 -0.000000001 0.000000530 0.000000001 12 1 0.000005912 -0.000000185 0.000001702 13 6 -0.000005574 -0.000000097 -0.000018823 14 6 0.000028744 -0.000007755 -0.000013047 15 6 0.000028746 0.000007750 -0.000013014 16 1 -0.000360936 0.000000005 0.000085735 17 1 -0.000003490 0.000003658 0.000000038 18 1 -0.000003479 -0.000003648 0.000000029 19 1 0.000033297 0.000000214 -0.000356557 20 8 0.000130236 0.000207389 0.000146322 21 8 0.000130048 -0.000207545 0.000146112 22 1 0.000000627 -0.000000197 0.000000099 23 1 0.000000628 0.000000190 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360936 RMS 0.000079087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000643 at pt 40 Maximum DWI gradient std dev = 0.539706629 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 -0.737751 0.771250 1.436100 2 6 0 -0.815221 1.302602 -0.018668 3 6 0 -2.034061 0.672028 -0.667032 4 6 0 -2.034414 -0.670015 -0.667986 5 6 0 -0.815905 -1.302148 -0.020516 6 6 0 -0.738158 -0.772902 1.435004 7 1 0 0.173929 1.165371 1.919907 8 1 0 -0.840294 2.409400 -0.029346 9 1 0 -2.808350 1.309813 -1.062161 10 1 0 -2.809022 -1.306817 -1.064012 11 1 0 -0.841561 -2.408915 -0.032765 12 1 0 0.173314 -1.168190 1.918252 13 6 0 2.267152 -0.000869 0.391578 14 6 0 0.407090 -0.778267 -0.823026 15 6 0 0.407497 0.779218 -0.821924 16 1 0 3.326228 -0.000939 0.096444 17 1 0 0.460122 -1.229795 -1.832147 18 1 0 0.460760 1.232146 -1.830406 19 1 0 2.076887 -0.001581 1.474070 20 8 0 1.655526 -1.158125 -0.205221 21 8 0 1.656135 1.157548 -0.203591 22 1 0 -1.593092 1.158254 2.016221 23 1 0 -1.593704 -1.160278 2.014575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472535 1.517752 0.000000 4 C 2.861075 2.408166 1.342043 0.000000 5 C 2.535116 2.604750 2.408164 1.517753 0.000000 6 C 1.544152 2.535117 2.861074 2.472535 1.550705 7 H 1.104790 2.180670 3.436693 3.865567 3.291452 8 H 2.200359 1.107134 2.202314 3.364012 3.711639 9 H 3.289185 2.249777 1.078157 2.161959 3.446332 10 H 3.854748 3.446310 2.161940 1.078133 2.249760 11 H 3.504539 3.711637 3.364010 2.202312 1.107133 12 H 2.196346 3.291454 3.865566 3.436694 2.180670 13 C 3.273627 3.371699 4.480388 4.480391 3.371704 14 C 2.969059 2.543826 2.843748 2.448815 1.553766 15 C 2.531863 1.553766 2.448813 2.843748 2.543826 16 H 4.348204 4.343278 5.456050 5.456052 4.343281 17 H 4.015036 3.365745 3.345948 2.809152 2.217089 18 H 3.509831 2.217089 2.809146 3.345942 3.365742 19 H 2.919058 3.506201 4.683798 4.683803 3.506210 20 O 3.484852 3.492072 4.144367 3.750741 2.482505 21 O 2.927200 2.482506 3.750740 4.144370 3.492077 22 H 1.103594 2.183275 2.762375 3.277544 3.287232 23 H 2.190454 3.287231 3.277541 2.762375 2.183276 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504540 2.525043 0.000000 9 H 3.854768 4.219903 2.479727 0.000000 10 H 3.289167 4.890141 4.330900 2.616631 0.000000 11 H 2.200359 4.197579 4.818317 4.330919 2.479716 12 H 1.104791 2.333561 4.197581 4.890162 4.219886 13 C 3.273631 2.842091 3.955097 5.439850 5.439833 14 C 2.531861 3.369833 3.513847 3.841396 3.268151 15 C 2.969062 2.778724 2.200604 3.268167 3.841373 16 H 4.348207 3.823909 4.815129 6.379145 6.379128 17 H 3.509829 4.460564 4.264377 4.210154 3.359057 18 H 4.015037 3.761858 2.514456 3.359065 4.210127 19 H 2.919066 2.276356 4.072228 5.658425 5.658411 20 O 2.927193 3.479932 4.357440 5.172161 4.548826 21 O 3.484863 2.589640 2.798152 4.548841 5.172141 22 H 2.190454 1.769658 2.513248 3.313044 4.128304 23 H 1.103595 2.922692 4.181846 4.128319 3.313029 11 12 13 14 15 11 H 0.000000 12 H 2.525042 0.000000 13 C 3.955104 2.842099 0.000000 14 C 2.200603 2.778722 2.353602 0.000000 15 C 3.513846 3.369838 2.353601 1.557486 0.000000 16 H 4.815134 3.823915 1.099430 3.157695 3.157695 17 H 2.514454 3.761854 3.117783 1.106804 2.249323 18 H 4.264373 4.460568 3.117785 2.249323 1.106804 19 H 4.072242 2.276371 1.099086 2.944167 2.944164 20 O 2.798153 2.589632 1.438575 1.443803 2.385623 21 O 4.357445 3.479947 1.438575 2.385623 1.443803 22 H 4.181846 2.922692 4.345631 3.976451 3.493006 23 H 2.513248 1.769659 4.345636 3.493005 3.976453 16 17 18 19 20 16 H 0.000000 17 H 3.666622 0.000000 18 H 3.666627 2.461941 0.000000 19 H 1.859760 3.879886 3.879885 0.000000 20 O 2.054587 2.020152 3.127632 2.082105 0.000000 21 O 2.054587 3.127627 2.020151 2.082105 2.315674 22 H 5.406383 4.972765 4.361227 3.886887 4.566611 23 H 5.406388 4.361227 4.972765 3.886897 3.935098 21 22 23 21 O 0.000000 22 H 3.935103 0.000000 23 H 4.566621 2.318532 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): 1.9949224 1.1847472 1.0820131 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 389.1703104927 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000007 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671547354 A.U. after 8 cycles NFock= 7 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 0.000004269 -0.000000573 -0.000001294 2 6 0.000002125 -0.000001177 -0.000000362 3 6 0.000005801 -0.000004936 0.000006336 4 6 0.000012959 0.000012163 0.000009996 5 6 0.000002857 0.000001687 0.000000077 6 6 0.000004308 0.000000523 -0.000001205 7 1 0.000001226 0.000000449 0.000000397 8 1 0.000000156 0.000001044 -0.000000017 9 1 -0.000005510 0.000004561 -0.000002274 10 1 -0.000014004 -0.000011708 -0.000006628 11 1 0.000000164 -0.000001669 -0.000000008 12 1 0.000001093 -0.000000392 0.000000325 13 6 -0.000016867 -0.000000043 0.000017182 14 6 -0.000000148 -0.000000136 -0.000003429 15 6 -0.000000084 0.000000175 -0.000003446 16 1 -0.000000475 -0.000000004 0.000004301 17 1 -0.000000148 -0.000000179 -0.000000520 18 1 -0.000000144 0.000000165 -0.000000477 19 1 -0.000004408 -0.000000005 0.000000987 20 8 0.000003866 0.000002856 -0.000010622 21 8 0.000003828 -0.000002851 -0.000010512 22 1 -0.000000484 0.000000354 0.000000631 23 1 -0.000000380 -0.000000306 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017182 RMS 0.000005283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0000439343 Magnitude of analytic gradient = 0.0000438850 Magnitude of difference = 0.0000003306 Angle between gradients (degrees)= 0.4266 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.910613751 at pt 889 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 -0.737713 0.771250 1.436111 2 6 0 -0.815226 1.302602 -0.018654 3 6 0 -2.034081 0.672028 -0.666989 4 6 0 -2.034434 -0.670014 -0.667942 5 6 0 -0.815910 -1.302148 -0.020502 6 6 0 -0.738121 -0.772902 1.435016 7 1 0 0.173987 1.165368 1.919886 8 1 0 -0.840300 2.409400 -0.029332 9 1 0 -2.808373 1.309806 -1.062094 10 1 0 -2.809058 -1.306822 -1.063950 11 1 0 -0.841566 -2.408916 -0.032751 12 1 0 0.173371 -1.168186 1.918232 13 6 0 2.267224 -0.000869 0.391449 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407478 0.779217 -0.821931 16 1 0 3.326249 -0.000939 0.096135 17 1 0 0.460088 -1.229793 -1.832155 18 1 0 0.460727 1.232143 -1.830413 19 1 0 2.077148 -0.001582 1.473970 20 8 0 1.655504 -1.158134 -0.205230 21 8 0 1.656112 1.157557 -0.203599 22 1 0 -1.593035 1.158256 2.016261 23 1 0 -1.593647 -1.160279 2.014615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472539 1.517752 0.000000 4 C 2.861078 2.408165 1.342043 0.000000 5 C 2.535116 2.604751 2.408165 1.517752 0.000000 6 C 1.544152 2.535117 2.861077 2.472538 1.550705 7 H 1.104792 2.180668 3.436695 3.865566 3.291449 8 H 2.200360 1.107133 2.202313 3.364011 3.711638 9 H 3.289179 2.249767 1.078144 2.161949 3.446320 10 H 3.854758 3.446318 2.161947 1.078142 2.249766 11 H 3.504539 3.711638 3.364011 2.202312 1.107133 12 H 2.196344 3.291451 3.865567 3.436695 2.180668 13 C 3.273704 3.371753 4.480436 4.480438 3.371757 14 C 2.969051 2.543825 2.843752 2.448819 1.553766 15 C 2.531853 1.553766 2.448817 2.843750 2.543825 16 H 4.348287 4.343294 5.456041 5.456042 4.343297 17 H 4.015030 3.365744 3.345955 2.809161 2.217091 18 H 3.509824 2.217091 2.809155 3.345949 3.365741 19 H 2.919271 3.506372 4.683979 4.683982 3.506380 20 O 3.484825 3.492067 4.144364 3.750733 2.482489 21 O 2.927163 2.482490 3.750733 4.144365 3.492072 22 H 1.103595 2.183278 2.762385 3.277552 3.287235 23 H 2.190455 3.287234 3.277550 2.762384 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196344 0.000000 8 H 3.504540 2.525044 0.000000 9 H 3.854759 4.219898 2.479721 0.000000 10 H 3.289177 4.890149 4.330906 2.616628 0.000000 11 H 2.200360 4.197576 4.818317 4.330908 2.479719 12 H 1.104792 2.333555 4.197578 4.890152 4.219895 13 C 3.273708 2.842160 3.955143 5.439884 5.439884 14 C 2.531852 3.369814 3.513845 3.841389 3.268164 15 C 2.969053 2.778704 2.200604 3.268164 3.841385 16 H 4.348290 3.824016 4.815143 6.379116 6.379116 17 H 3.509823 4.460545 4.264376 4.210153 3.359076 18 H 4.015031 3.761838 2.514458 3.359071 4.210144 19 H 2.919279 2.276540 4.072376 5.658592 5.658595 20 O 2.927157 3.479895 4.357438 5.172150 4.548826 21 O 3.484836 2.589584 2.798134 4.548826 5.172148 22 H 2.190455 1.769662 2.513249 3.313047 4.128319 23 H 1.103595 2.922694 4.181849 4.128319 3.313044 11 12 13 14 15 11 H 0.000000 12 H 2.525043 0.000000 13 C 3.955150 2.842168 0.000000 14 C 2.200604 2.778703 2.353611 0.000000 15 C 3.513845 3.369819 2.353610 1.557484 0.000000 16 H 4.815148 3.824022 1.099429 3.157643 3.157644 17 H 2.514456 3.761835 3.117757 1.106804 2.249320 18 H 4.264372 4.460549 3.117759 2.249320 1.106804 19 H 4.072390 2.276555 1.099082 2.944252 2.944250 20 O 2.798136 2.589577 1.438572 1.443803 2.385627 21 O 4.357444 3.479910 1.438572 2.385627 1.443802 22 H 4.181850 2.922693 4.345708 3.976446 3.493001 23 H 2.513250 1.769662 4.345714 3.493000 3.976448 16 17 18 19 20 16 H 0.000000 17 H 3.666505 0.000000 18 H 3.666510 2.461937 0.000000 19 H 1.859754 3.879929 3.879928 0.000000 20 O 2.054583 2.020158 3.127641 2.082092 0.000000 21 O 2.054582 3.127636 2.020157 2.082093 2.315691 22 H 5.406474 4.972765 4.361227 3.887100 4.566583 23 H 5.406479 4.361226 4.972764 3.887108 3.935060 21 22 23 21 O 0.000000 22 H 3.935065 0.000000 23 H 4.566593 2.318536 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): 1.9949318 1.1847434 1.0820044 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 389.1700646268 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.chk" B after Tr= 0.000007 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671536931 A.U. after 7 cycles NFock= 6 Conv=0.31D-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 0.000004166 -0.000000336 -0.000000717 2 6 0.000002481 -0.000001494 0.000000086 3 6 0.000009867 -0.000008885 0.000008471 4 6 0.000010551 0.000009534 0.000008868 5 6 0.000002560 0.000001548 0.000000165 6 6 0.000004191 0.000000340 -0.000000664 7 1 0.000000759 0.000000291 0.000000207 8 1 0.000000163 0.000001342 0.000000004 9 1 -0.000010071 0.000008440 -0.000004635 10 1 -0.000010870 -0.000009112 -0.000005084 11 1 0.000000166 -0.000001397 0.000000007 12 1 0.000000717 -0.000000265 0.000000183 13 6 -0.000017392 -0.000000037 0.000018364 14 6 -0.000000417 -0.000000135 -0.000003353 15 6 -0.000000404 0.000000149 -0.000003340 16 1 0.000001468 -0.000000004 0.000004403 17 1 -0.000000166 -0.000000188 -0.000000489 18 1 -0.000000162 0.000000191 -0.000000483 19 1 -0.000005127 -0.000000006 0.000002930 20 8 0.000003822 0.000001964 -0.000012848 21 8 0.000003794 -0.000001963 -0.000012741 22 1 -0.000000072 0.000000163 0.000000347 23 1 -0.000000023 -0.000000141 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018364 RMS 0.000005507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000452405 Magnitude of analytic gradient = 0.0000457452 Magnitude of difference = 0.0000035288 Angle between gradients (degrees)= 4.3998 Pt 70 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 72 Maximum DWI gradient std dev = 0.903975960 at pt 295 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034081 0.672028 -0.666989 4 6 0 -2.034433 -0.670014 -0.667941 5 6 0 -0.815909 -1.302148 -0.020502 6 6 0 -0.738120 -0.772902 1.435016 7 1 0 0.173986 1.165368 1.919887 8 1 0 -0.840299 2.409400 -0.029332 9 1 0 -2.808371 1.309805 -1.062092 10 1 0 -2.809059 -1.306823 -1.063950 11 1 0 -0.841566 -2.408916 -0.032751 12 1 0 0.173371 -1.168187 1.918233 13 6 0 2.267216 -0.000869 0.391460 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407478 0.779217 -0.821932 16 1 0 3.326251 -0.000939 0.096168 17 1 0 0.460087 -1.229793 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077115 -0.001582 1.473981 20 8 0 1.655506 -1.158133 -0.205235 21 8 0 1.656115 1.157556 -0.203604 22 1 0 -1.593035 1.158256 2.016260 23 1 0 -1.593647 -1.160279 2.014614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472538 1.517752 0.000000 4 C 2.861077 2.408165 1.342043 0.000000 5 C 2.535116 2.604750 2.408165 1.517752 0.000000 6 C 1.544152 2.535117 2.861077 2.472538 1.550705 7 H 1.104792 2.180668 3.436695 3.865566 3.291450 8 H 2.200360 1.107133 2.202312 3.364011 3.711638 9 H 3.289177 2.249766 1.078142 2.161948 3.446318 10 H 3.854759 3.446319 2.161948 1.078143 2.249767 11 H 3.504539 3.711638 3.364011 2.202312 1.107133 12 H 2.196345 3.291451 3.865567 3.436695 2.180668 13 C 3.273692 3.371746 4.480431 4.480432 3.371751 14 C 2.969051 2.543825 2.843752 2.448818 1.553766 15 C 2.531854 1.553766 2.448817 2.843750 2.543825 16 H 4.348278 4.343297 5.456047 5.456048 4.343299 17 H 4.015030 3.365744 3.345955 2.809160 2.217091 18 H 3.509824 2.217091 2.809154 3.345948 3.365741 19 H 2.919240 3.506349 4.683955 4.683958 3.506358 20 O 3.484829 3.492068 4.144365 3.750734 2.482491 21 O 2.927168 2.482492 3.750734 4.144366 3.492073 22 H 1.103595 2.183277 2.762384 3.277551 3.287234 23 H 2.190455 3.287234 3.277549 2.762383 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196345 0.000000 8 H 3.504540 2.525044 0.000000 9 H 3.854757 4.219896 2.479720 0.000000 10 H 3.289178 4.890151 4.330907 2.616628 0.000000 11 H 2.200360 4.197577 4.818317 4.330907 2.479720 12 H 1.104792 2.333556 4.197578 4.890150 4.219896 13 C 3.273696 2.842149 3.955137 5.439878 5.439881 14 C 2.531853 3.369816 3.513845 3.841387 3.268164 15 C 2.969054 2.778706 2.200604 3.268162 3.841385 16 H 4.348281 3.824002 4.815145 6.379123 6.379125 17 H 3.509823 4.460547 4.264376 4.210151 3.359075 18 H 4.015031 3.761840 2.514457 3.359069 4.210144 19 H 2.919247 2.276511 4.072357 5.658567 5.658573 20 O 2.927161 3.479900 4.357439 5.172149 4.548828 21 O 3.484839 2.589591 2.798136 4.548826 5.172150 22 H 2.190455 1.769662 2.513249 3.313044 4.128319 23 H 1.103595 2.922694 4.181849 4.128316 3.313044 11 12 13 14 15 11 H 0.000000 12 H 2.525043 0.000000 13 C 3.955145 2.842157 0.000000 14 C 2.200604 2.778705 2.353611 0.000000 15 C 3.513845 3.369821 2.353611 1.557484 0.000000 16 H 4.815150 3.824009 1.099433 3.157655 3.157656 17 H 2.514455 3.761837 3.117762 1.106804 2.249320 18 H 4.264372 4.460552 3.117764 2.249320 1.106804 19 H 4.072370 2.276526 1.099086 2.944243 2.944241 20 O 2.798138 2.589584 1.438574 1.443803 2.385627 21 O 4.357444 3.479915 1.438574 2.385626 1.443802 22 H 4.181850 2.922693 4.345697 3.976447 3.493001 23 H 2.513250 1.769662 4.345702 3.493000 3.976448 16 17 18 19 20 16 H 0.000000 17 H 3.666526 0.000000 18 H 3.666531 2.461938 0.000000 19 H 1.859760 3.879926 3.879926 0.000000 20 O 2.054588 2.020157 3.127640 2.082098 0.000000 21 O 2.054587 3.127635 2.020156 2.082099 2.315690 22 H 5.406464 4.972765 4.361227 3.887067 4.566587 23 H 5.406468 4.361226 4.972764 3.887076 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566597 2.318536 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): 1.9949302 1.1847438 1.0820054 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 389.1700660108 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538575 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 0.000004122 -0.000000314 -0.000000662 2 6 0.000002560 -0.000001475 0.000000148 3 6 0.000010280 -0.000009362 0.000008685 4 6 0.000010062 0.000009100 0.000008621 5 6 0.000002560 0.000001463 0.000000175 6 6 0.000004148 0.000000314 -0.000000604 7 1 0.000000763 0.000000277 0.000000200 8 1 0.000000163 0.000001384 0.000000006 9 1 -0.000010629 0.000008905 -0.000004949 10 1 -0.000010375 -0.000008678 -0.000004824 11 1 0.000000166 -0.000001358 0.000000008 12 1 0.000000721 -0.000000251 0.000000178 13 6 -0.000017328 -0.000000033 0.000018137 14 6 -0.000000215 -0.000000123 -0.000003412 15 6 -0.000000208 0.000000137 -0.000003398 16 1 -0.000000737 -0.000000003 0.000004795 17 1 -0.000000186 -0.000000173 -0.000000514 18 1 -0.000000180 0.000000176 -0.000000512 19 1 -0.000004793 -0.000000006 0.000000758 20 8 0.000004601 0.000003079 -0.000011801 21 8 0.000004572 -0.000003081 -0.000011681 22 1 -0.000000058 0.000000156 0.000000338 23 1 -0.000000008 -0.000000134 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018137 RMS 0.000005444 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 = 0.0000453147 Magnitude of analytic gradient = 0.0000452239 Magnitude of difference = 0.0000004845 Angle between gradients (degrees)= 0.6023 Pt 70 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904975359 at pt 443 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 -0.737712 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034081 0.672028 -0.666988 4 6 0 -2.034434 -0.670014 -0.667941 5 6 0 -0.815910 -1.302148 -0.020502 6 6 0 -0.738119 -0.772902 1.435016 7 1 0 0.173987 1.165369 1.919887 8 1 0 -0.840300 2.409400 -0.029332 9 1 0 -2.808372 1.309804 -1.062091 10 1 0 -2.809060 -1.306823 -1.063949 11 1 0 -0.841566 -2.408916 -0.032751 12 1 0 0.173372 -1.168187 1.918233 13 6 0 2.267218 -0.000869 0.391458 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096160 17 1 0 0.460086 -1.229793 -1.832156 18 1 0 0.460726 1.232144 -1.830414 19 1 0 2.077123 -0.001582 1.473979 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203603 22 1 0 -1.593034 1.158256 2.016261 23 1 0 -1.593646 -1.160279 2.014615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472538 1.517752 0.000000 4 C 2.861077 2.408165 1.342043 0.000000 5 C 2.535116 2.604751 2.408165 1.517752 0.000000 6 C 1.544152 2.535117 2.861077 2.472538 1.550705 7 H 1.104792 2.180668 3.436695 3.865566 3.291450 8 H 2.200360 1.107133 2.202312 3.364011 3.711638 9 H 3.289177 2.249766 1.078142 2.161947 3.446318 10 H 3.854759 3.446319 2.161949 1.078144 2.249767 11 H 3.504539 3.711638 3.364011 2.202312 1.107133 12 H 2.196345 3.291451 3.865567 3.436695 2.180668 13 C 3.273694 3.371748 4.480432 4.480434 3.371752 14 C 2.969051 2.543825 2.843752 2.448818 1.553766 15 C 2.531854 1.553766 2.448817 2.843750 2.543825 16 H 4.348280 4.343296 5.456046 5.456047 4.343299 17 H 4.015030 3.365744 3.345955 2.809160 2.217091 18 H 3.509824 2.217091 2.809155 3.345948 3.365741 19 H 2.919247 3.506355 4.683961 4.683964 3.506363 20 O 3.484828 3.492068 4.144364 3.750734 2.482490 21 O 2.927166 2.482491 3.750734 4.144365 3.492073 22 H 1.103595 2.183277 2.762384 3.277551 3.287234 23 H 2.190455 3.287234 3.277550 2.762383 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196345 0.000000 8 H 3.504540 2.525044 0.000000 9 H 3.854757 4.219896 2.479720 0.000000 10 H 3.289178 4.890151 4.330907 2.616628 0.000000 11 H 2.200360 4.197577 4.818317 4.330906 2.479720 12 H 1.104792 2.333556 4.197578 4.890150 4.219896 13 C 3.273698 2.842151 3.955139 5.439878 5.439882 14 C 2.531853 3.369816 3.513845 3.841387 3.268165 15 C 2.969054 2.778705 2.200604 3.268162 3.841386 16 H 4.348283 3.824005 4.815145 6.379121 6.379123 17 H 3.509823 4.460547 4.264376 4.210151 3.359076 18 H 4.015031 3.761840 2.514457 3.359070 4.210145 19 H 2.919254 2.276518 4.072362 5.658573 5.658579 20 O 2.927160 3.479899 4.357439 5.172148 4.548828 21 O 3.484838 2.589589 2.798135 4.548825 5.172150 22 H 2.190455 1.769662 2.513249 3.313044 4.128320 23 H 1.103595 2.922694 4.181849 4.128316 3.313044 11 12 13 14 15 11 H 0.000000 12 H 2.525043 0.000000 13 C 3.955146 2.842159 0.000000 14 C 2.200604 2.778704 2.353611 0.000000 15 C 3.513845 3.369820 2.353611 1.557484 0.000000 16 H 4.815149 3.824011 1.099432 3.157653 3.157653 17 H 2.514456 3.761837 3.117761 1.106804 2.249320 18 H 4.264373 4.460551 3.117763 2.249320 1.106804 19 H 4.072375 2.276532 1.099086 2.944246 2.944244 20 O 2.798137 2.589582 1.438574 1.443802 2.385627 21 O 4.357444 3.479913 1.438574 2.385627 1.443802 22 H 4.181850 2.922693 4.345699 3.976447 3.493001 23 H 2.513250 1.769662 4.345704 3.493000 3.976448 16 17 18 19 20 16 H 0.000000 17 H 3.666522 0.000000 18 H 3.666526 2.461938 0.000000 19 H 1.859759 3.879927 3.879927 0.000000 20 O 2.054587 2.020157 3.127640 2.082098 0.000000 21 O 2.054586 3.127635 2.020156 2.082098 2.315690 22 H 5.406466 4.972765 4.361227 3.887074 4.566586 23 H 5.406470 4.361226 4.972764 3.887083 3.935063 21 22 23 21 O 0.000000 22 H 3.935068 0.000000 23 H 4.566595 2.318536 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): 1.9949306 1.1847439 1.0820053 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 389.1700709103 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538225 A.U. after 4 cycles NFock= 3 Conv=0.83D-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 0.000004127 -0.000000315 -0.000000667 2 6 0.000002551 -0.000001495 0.000000152 3 6 0.000010380 -0.000009475 0.000008761 4 6 0.000009958 0.000008987 0.000008554 5 6 0.000002528 0.000001470 0.000000152 6 6 0.000004150 0.000000348 -0.000000638 7 1 0.000000761 0.000000279 0.000000203 8 1 0.000000163 0.000001398 0.000000006 9 1 -0.000010766 0.000009020 -0.000005017 10 1 -0.000010244 -0.000008569 -0.000004761 11 1 0.000000164 -0.000001355 0.000000009 12 1 0.000000753 -0.000000270 0.000000198 13 6 -0.000017333 -0.000000033 0.000018155 14 6 -0.000000256 -0.000000119 -0.000003377 15 6 -0.000000256 0.000000130 -0.000003358 16 1 -0.000000396 -0.000000005 0.000004758 17 1 -0.000000172 -0.000000182 -0.000000507 18 1 -0.000000168 0.000000185 -0.000000507 19 1 -0.000004860 -0.000000005 0.000001058 20 8 0.000004530 0.000002905 -0.000011977 21 8 0.000004505 -0.000002909 -0.000011876 22 1 -0.000000067 0.000000159 0.000000343 23 1 -0.000000050 -0.000000150 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018155 RMS 0.000005454 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 = 0.0000452606 Magnitude of analytic gradient = 0.0000453024 Magnitude of difference = 0.0000001398 Angle between gradients (degrees)= 0.1688 Pt 70 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904738163 at pt 443 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 -0.737711 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034079 0.672026 -0.666986 4 6 0 -2.034430 -0.670011 -0.667938 5 6 0 -0.815909 -1.302147 -0.020502 6 6 0 -0.738119 -0.772902 1.435016 7 1 0 0.173990 1.165369 1.919888 8 1 0 -0.840299 2.409404 -0.029332 9 1 0 -2.808404 1.309832 -1.062106 10 1 0 -2.809101 -1.306858 -1.063969 11 1 0 -0.841565 -2.408921 -0.032751 12 1 0 0.173373 -1.168188 1.918233 13 6 0 2.267214 -0.000869 0.391462 14 6 0 0.407070 -0.778266 -0.823035 15 6 0 0.407477 0.779217 -0.821933 16 1 0 3.326249 -0.000939 0.096174 17 1 0 0.460086 -1.229794 -1.832157 18 1 0 0.460725 1.232144 -1.830416 19 1 0 2.077108 -0.001582 1.473982 20 8 0 1.655506 -1.158133 -0.205237 21 8 0 1.656115 1.157556 -0.203606 22 1 0 -1.593035 1.158256 2.016262 23 1 0 -1.593646 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408161 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472534 1.550704 7 H 1.104794 2.180670 3.436695 3.865564 3.291451 8 H 2.200363 1.107138 2.202316 3.364010 3.711642 9 H 3.289214 2.249802 1.078191 2.161985 3.446362 10 H 3.854814 3.446376 2.161998 1.078207 2.249814 11 H 3.504544 3.711643 3.364012 2.202317 1.107139 12 H 2.196346 3.291452 3.865564 3.436693 2.180669 13 C 3.273688 3.371744 4.480426 4.480426 3.371748 14 C 2.969051 2.543824 2.843748 2.448815 1.553766 15 C 2.531854 1.553766 2.448815 2.843745 2.543825 16 H 4.348274 4.343295 5.456044 5.456043 4.343297 17 H 4.015031 3.365745 3.345953 2.809159 2.217091 18 H 3.509825 2.217091 2.809154 3.345945 3.365742 19 H 2.919232 3.506344 4.683946 4.683948 3.506352 20 O 3.484828 3.492067 4.144361 3.750731 2.482491 21 O 2.927167 2.482492 3.750732 4.144361 3.492072 22 H 1.103598 2.183279 2.762383 3.277549 3.287236 23 H 2.190456 3.287234 3.277547 2.762381 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854799 4.219932 2.479742 0.000000 10 H 3.289226 4.890209 4.330965 2.616690 0.000000 11 H 2.200364 4.197583 4.818327 4.330952 2.479748 12 H 1.104793 2.333558 4.197583 4.890194 4.219943 13 C 3.273692 2.842144 3.955138 5.439916 5.439932 14 C 2.531853 3.369817 3.513849 3.841429 3.268213 15 C 2.969054 2.778707 2.200607 3.268199 3.841441 16 H 4.348277 3.823996 4.815146 6.379162 6.379176 17 H 3.509824 4.460549 4.264381 4.210190 3.359113 18 H 4.015032 3.761842 2.514460 3.359098 4.210194 19 H 2.919239 2.276503 4.072354 5.658602 5.658621 20 O 2.927161 3.479900 4.357442 5.172191 4.548875 21 O 3.484839 2.589591 2.798138 4.548861 5.172206 22 H 2.190457 1.769665 2.513252 3.313072 4.128369 23 H 1.103597 2.922696 4.181853 4.128353 3.313080 11 12 13 14 15 11 H 0.000000 12 H 2.525046 0.000000 13 C 3.955146 2.842153 0.000000 14 C 2.200608 2.778705 2.353611 0.000000 15 C 3.513850 3.369822 2.353610 1.557484 0.000000 16 H 4.815151 3.824003 1.099432 3.157656 3.157657 17 H 2.514458 3.761838 3.117764 1.106805 2.249321 18 H 4.264378 4.460553 3.117766 2.249321 1.106805 19 H 4.072369 2.276519 1.099086 2.944241 2.944239 20 O 2.798140 2.589584 1.438574 1.443803 2.385626 21 O 4.357448 3.479915 1.438574 2.385626 1.443802 22 H 4.181856 2.922696 4.345695 3.976449 3.493003 23 H 2.513253 1.769664 4.345699 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666530 0.000000 18 H 3.666534 2.461939 0.000000 19 H 1.859760 3.879926 3.879925 0.000000 20 O 2.054587 2.020157 3.127640 2.082099 0.000000 21 O 2.054587 3.127635 2.020156 2.082099 2.315689 22 H 5.406462 4.972768 4.361229 3.887061 4.566589 23 H 5.406465 4.361228 4.972766 3.887069 3.935066 21 22 23 21 O 0.000000 22 H 3.935071 0.000000 23 H 4.566598 2.318537 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): 1.9949291 1.1847439 1.0820054 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 389.1698175037 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538954 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 0.000004282 0.000000572 0.000000558 2 6 0.000001719 0.000001207 -0.000000141 3 6 -0.000007135 0.000006400 -0.000000262 4 6 -0.000012032 -0.000011388 -0.000002727 5 6 0.000001248 -0.000001508 -0.000000447 6 6 0.000004304 -0.000000207 0.000000237 7 1 -0.000000263 -0.000000155 -0.000000311 8 1 0.000000171 -0.000001128 -0.000000002 9 1 0.000007065 -0.000006026 0.000004089 10 1 0.000012878 0.000010904 0.000007083 11 1 0.000000169 0.000001509 -0.000000001 12 1 0.000000125 0.000000008 -0.000000109 13 6 -0.000017162 -0.000000024 0.000017962 14 6 -0.000000097 -0.000000476 -0.000003823 15 6 -0.000000127 0.000000476 -0.000003786 16 1 -0.000000664 -0.000000003 0.000004799 17 1 -0.000000202 0.000000040 -0.000000045 18 1 -0.000000195 -0.000000026 -0.000000071 19 1 -0.000004818 -0.000000006 0.000000875 20 8 0.000004646 0.000002976 -0.000011801 21 8 0.000004622 -0.000002989 -0.000011667 22 1 0.000000913 -0.000000273 -0.000000330 23 1 0.000000554 0.000000115 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017962 RMS 0.000005238 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 = 0.0000435530 Magnitude of analytic gradient = 0.0000435109 Magnitude of difference = 0.0000002612 Angle between gradients (degrees)= 0.3392 Pt 70 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905184787 at pt 443 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 -0.737714 0.771250 1.436111 2 6 0 -0.815226 1.302602 -0.018654 3 6 0 -2.034081 0.672028 -0.666990 4 6 0 -2.034433 -0.670014 -0.667942 5 6 0 -0.815910 -1.302148 -0.020502 6 6 0 -0.738121 -0.772902 1.435016 7 1 0 0.173985 1.165368 1.919887 8 1 0 -0.840300 2.409400 -0.029332 9 1 0 -2.808369 1.309804 -1.062095 10 1 0 -2.809058 -1.306824 -1.063954 11 1 0 -0.841566 -2.408916 -0.032751 12 1 0 0.173370 -1.168187 1.918233 13 6 0 2.267221 -0.000869 0.391454 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821931 16 1 0 3.326252 -0.000939 0.096149 17 1 0 0.460087 -1.229793 -1.832155 18 1 0 0.460726 1.232144 -1.830413 19 1 0 2.077135 -0.001582 1.473977 20 8 0 1.655504 -1.158134 -0.205232 21 8 0 1.656113 1.157557 -0.203600 22 1 0 -1.593036 1.158256 2.016261 23 1 0 -1.593648 -1.160280 2.014615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472539 1.517752 0.000000 4 C 2.861078 2.408164 1.342043 0.000000 5 C 2.535116 2.604751 2.408165 1.517752 0.000000 6 C 1.544152 2.535117 2.861077 2.472538 1.550705 7 H 1.104792 2.180668 3.436695 3.865566 3.291449 8 H 2.200360 1.107133 2.202312 3.364010 3.711638 9 H 3.289177 2.249765 1.078141 2.161946 3.446317 10 H 3.854761 3.446320 2.161950 1.078145 2.249768 11 H 3.504539 3.711638 3.364011 2.202312 1.107133 12 H 2.196344 3.291451 3.865567 3.436695 2.180668 13 C 3.273700 3.371751 4.480435 4.480436 3.371756 14 C 2.969051 2.543825 2.843751 2.448818 1.553766 15 C 2.531853 1.553766 2.448817 2.843749 2.543825 16 H 4.348286 4.343297 5.456045 5.456046 4.343300 17 H 4.015030 3.365744 3.345954 2.809159 2.217091 18 H 3.509824 2.217091 2.809154 3.345947 3.365741 19 H 2.919260 3.506365 4.683972 4.683974 3.506373 20 O 3.484827 3.492068 4.144364 3.750733 2.482490 21 O 2.927165 2.482491 3.750733 4.144365 3.492073 22 H 1.103595 2.183277 2.762385 3.277552 3.287234 23 H 2.190455 3.287234 3.277550 2.762384 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196344 0.000000 8 H 3.504540 2.525044 0.000000 9 H 3.854757 4.219896 2.479719 0.000000 10 H 3.289180 4.890153 4.330909 2.616628 0.000000 11 H 2.200360 4.197577 4.818317 4.330905 2.479720 12 H 1.104792 2.333555 4.197578 4.890149 4.219898 13 C 3.273704 2.842156 3.955142 5.439880 5.439885 14 C 2.531852 3.369815 3.513845 3.841385 3.268164 15 C 2.969053 2.778705 2.200604 3.268160 3.841386 16 H 4.348289 3.824013 4.815146 6.379118 6.379122 17 H 3.509823 4.460546 4.264376 4.210149 3.359074 18 H 4.015030 3.761839 2.514457 3.359067 4.210143 19 H 2.919267 2.276530 4.072370 5.658582 5.658590 20 O 2.927159 3.479898 4.357439 5.172146 4.548828 21 O 3.484837 2.589587 2.798135 4.548823 5.172150 22 H 2.190455 1.769662 2.513249 3.313046 4.128323 23 H 1.103595 2.922694 4.181849 4.128317 3.313048 11 12 13 14 15 11 H 0.000000 12 H 2.525043 0.000000 13 C 3.955149 2.842164 0.000000 14 C 2.200604 2.778703 2.353612 0.000000 15 C 3.513845 3.369820 2.353611 1.557484 0.000000 16 H 4.815151 3.824019 1.099432 3.157650 3.157650 17 H 2.514456 3.761836 3.117760 1.106804 2.249320 18 H 4.264372 4.460550 3.117762 2.249320 1.106804 19 H 4.072383 2.276544 1.099085 2.944250 2.944248 20 O 2.798137 2.589580 1.438574 1.443802 2.385627 21 O 4.357444 3.479912 1.438573 2.385627 1.443802 22 H 4.181850 2.922693 4.345705 3.976447 3.493001 23 H 2.513250 1.769662 4.345710 3.493000 3.976448 16 17 18 19 20 16 H 0.000000 17 H 3.666515 0.000000 18 H 3.666520 2.461937 0.000000 19 H 1.859759 3.879930 3.879929 0.000000 20 O 2.054586 2.020157 3.127640 2.082097 0.000000 21 O 2.054586 3.127636 2.020156 2.082097 2.315691 22 H 5.406473 4.972765 4.361227 3.887088 4.566585 23 H 5.406477 4.361226 4.972764 3.887096 3.935062 21 22 23 21 O 0.000000 22 H 3.935067 0.000000 23 H 4.566595 2.318536 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): 1.9949308 1.1847434 1.0820047 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 389.1700429024 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671537548 A.U. after 6 cycles NFock= 5 Conv=0.27D-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 0.000004143 -0.000000323 -0.000000672 2 6 0.000002599 -0.000001513 0.000000167 3 6 0.000010754 -0.000009826 0.000008884 4 6 0.000009600 0.000008596 0.000008299 5 6 0.000002510 0.000001435 0.000000128 6 6 0.000004163 0.000000339 -0.000000626 7 1 0.000000759 0.000000280 0.000000201 8 1 0.000000163 0.000001426 0.000000006 9 1 -0.000011211 0.000009371 -0.000005174 10 1 -0.000009828 -0.000008187 -0.000004454 11 1 0.000000166 -0.000001318 0.000000008 12 1 0.000000738 -0.000000266 0.000000191 13 6 -0.000017409 -0.000000032 0.000018244 14 6 -0.000000256 -0.000000116 -0.000003394 15 6 -0.000000262 0.000000127 -0.000003374 16 1 -0.000000262 -0.000000005 0.000004751 17 1 -0.000000175 -0.000000182 -0.000000507 18 1 -0.000000170 0.000000186 -0.000000512 19 1 -0.000004895 -0.000000005 0.000001194 20 8 0.000004500 0.000002840 -0.000012068 21 8 0.000004476 -0.000002842 -0.000011964 22 1 -0.000000068 0.000000160 0.000000346 23 1 -0.000000036 -0.000000144 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018244 RMS 0.000005465 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 = 0.0000453197 Magnitude of analytic gradient = 0.0000453990 Magnitude of difference = 0.0000003945 Angle between gradients (degrees)= 0.4881 Pt 70 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904382278 at pt 295 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 -0.737712 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672025 -0.666986 4 6 0 -2.034431 -0.670011 -0.667939 5 6 0 -0.815909 -1.302147 -0.020502 6 6 0 -0.738119 -0.772902 1.435016 7 1 0 0.173990 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808411 1.309837 -1.062109 10 1 0 -2.809096 -1.306854 -1.063967 11 1 0 -0.841565 -2.408921 -0.032751 12 1 0 0.173374 -1.168188 1.918234 13 6 0 2.267214 -0.000869 0.391462 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821933 16 1 0 3.326250 -0.000939 0.096173 17 1 0 0.460086 -1.229794 -1.832157 18 1 0 0.460725 1.232144 -1.830416 19 1 0 2.077110 -0.001582 1.473982 20 8 0 1.655506 -1.158133 -0.205236 21 8 0 1.656115 1.157556 -0.203605 22 1 0 -1.593035 1.158257 2.016263 23 1 0 -1.593647 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180670 3.436695 3.865565 3.291451 8 H 2.200364 1.107139 2.202317 3.364011 3.711643 9 H 3.289221 2.249809 1.078201 2.161993 3.446371 10 H 3.854807 3.446369 2.161992 1.078199 2.249808 11 H 3.504544 3.711643 3.364011 2.202316 1.107139 12 H 2.196346 3.291453 3.865565 3.436694 2.180670 13 C 3.273689 3.371744 4.480426 4.480427 3.371749 14 C 2.969051 2.543824 2.843748 2.448816 1.553766 15 C 2.531854 1.553766 2.448814 2.843746 2.543825 16 H 4.348275 4.343295 5.456043 5.456044 4.343298 17 H 4.015031 3.365745 3.345952 2.809159 2.217091 18 H 3.509825 2.217091 2.809154 3.345945 3.365742 19 H 2.919234 3.506345 4.683947 4.683950 3.506353 20 O 3.484828 3.492067 4.144360 3.750732 2.482491 21 O 2.927167 2.482491 3.750731 4.144362 3.492072 22 H 1.103598 2.183279 2.762383 3.277549 3.287236 23 H 2.190457 3.287235 3.277547 2.762382 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196347 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854808 4.219940 2.479746 0.000000 10 H 3.289220 4.890202 4.330959 2.616691 0.000000 11 H 2.200364 4.197583 4.818327 4.330961 2.479745 12 H 1.104794 2.333558 4.197584 4.890204 4.219938 13 C 3.273693 2.842145 3.955139 5.439925 5.439926 14 C 2.531853 3.369817 3.513850 3.841438 3.268207 15 C 2.969054 2.778707 2.200608 3.268207 3.841434 16 H 4.348278 3.823997 4.815147 6.379170 6.379170 17 H 3.509824 4.460549 4.264381 4.210198 3.359108 18 H 4.015032 3.761842 2.514460 3.359104 4.210188 19 H 2.919241 2.276505 4.072356 5.658612 5.658616 20 O 2.927161 3.479900 4.357443 5.172200 4.548869 21 O 3.484839 2.589591 2.798138 4.548869 5.172199 22 H 2.190457 1.769666 2.513253 3.313078 4.128363 23 H 1.103598 2.922698 4.181855 4.128362 3.313076 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955146 2.842153 0.000000 14 C 2.200607 2.778706 2.353611 0.000000 15 C 3.513850 3.369822 2.353610 1.557484 0.000000 16 H 4.815151 3.824003 1.099433 3.157656 3.157656 17 H 2.514458 3.761839 3.117763 1.106805 2.249321 18 H 4.264378 4.460554 3.117766 2.249321 1.106805 19 H 4.072370 2.276520 1.099086 2.944242 2.944239 20 O 2.798140 2.589583 1.438574 1.443803 2.385627 21 O 4.357448 3.479915 1.438574 2.385626 1.443802 22 H 4.181856 2.922697 4.345696 3.976449 3.493003 23 H 2.513254 1.769666 4.345701 3.493002 3.976451 16 17 18 19 20 16 H 0.000000 17 H 3.666529 0.000000 18 H 3.666534 2.461939 0.000000 19 H 1.859760 3.879926 3.879926 0.000000 20 O 2.054587 2.020157 3.127640 2.082099 0.000000 21 O 2.054587 3.127636 2.020157 2.082099 2.315689 22 H 5.406463 4.972768 4.361230 3.887063 4.566589 23 H 5.406467 4.361229 4.972767 3.887072 3.935066 21 22 23 21 O 0.000000 22 H 3.935072 0.000000 23 H 4.566599 2.318537 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): 1.9949291 1.1847437 1.0820053 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 389.1697992396 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538866 A.U. after 6 cycles NFock= 5 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 0.000004270 0.000000631 0.000000748 2 6 0.000001427 0.000001481 -0.000000280 3 6 -0.000010235 0.000009524 -0.000001826 4 6 -0.000009669 -0.000008963 -0.000001533 5 6 0.000001499 -0.000001432 -0.000000239 6 6 0.000004297 -0.000000527 0.000000687 7 1 -0.000000405 -0.000000215 -0.000000382 8 1 0.000000170 -0.000001451 -0.000000004 9 1 0.000010689 -0.000009081 0.000005941 10 1 0.000010021 0.000008498 0.000005617 11 1 0.000000174 0.000001398 0.000000002 12 1 -0.000000330 0.000000193 -0.000000345 13 6 -0.000017178 -0.000000030 0.000017980 14 6 -0.000000120 -0.000000481 -0.000003822 15 6 -0.000000106 0.000000498 -0.000003810 16 1 -0.000000743 -0.000000003 0.000004819 17 1 -0.000000199 0.000000040 -0.000000043 18 1 -0.000000194 -0.000000039 -0.000000039 19 1 -0.000004815 -0.000000003 0.000000814 20 8 0.000004691 0.000003029 -0.000011789 21 8 0.000004664 -0.000003035 -0.000011672 22 1 0.000001081 -0.000000344 -0.000000440 23 1 0.000001011 0.000000314 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017980 RMS 0.000005246 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 = 0.0000436030 Magnitude of analytic gradient = 0.0000435754 Magnitude of difference = 0.0000003711 Angle between gradients (degrees)= 0.4864 Pt 70 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905126130 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672025 -0.666987 4 6 0 -2.034430 -0.670011 -0.667940 5 6 0 -0.815910 -1.302147 -0.020502 6 6 0 -0.738120 -0.772902 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840300 2.409405 -0.029332 9 1 0 -2.808410 1.309838 -1.062115 10 1 0 -2.809093 -1.306852 -1.063970 11 1 0 -0.841566 -2.408921 -0.032751 12 1 0 0.173372 -1.168187 1.918234 13 6 0 2.267217 -0.000869 0.391459 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096162 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077122 -0.001582 1.473980 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203603 22 1 0 -1.593036 1.158257 2.016262 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861074 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180670 3.436694 3.865564 3.291451 8 H 2.200364 1.107139 2.202317 3.364012 3.711643 9 H 3.289224 2.249811 1.078203 2.161995 3.446373 10 H 3.854806 3.446367 2.161990 1.078197 2.249806 11 H 3.504544 3.711643 3.364011 2.202316 1.107138 12 H 2.196346 3.291452 3.865564 3.436694 2.180669 13 C 3.273694 3.371747 4.480428 4.480430 3.371752 14 C 2.969051 2.543824 2.843747 2.448815 1.553766 15 C 2.531854 1.553766 2.448814 2.843746 2.543825 16 H 4.348280 4.343296 5.456042 5.456043 4.343299 17 H 4.015031 3.365745 3.345951 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345945 3.365742 19 H 2.919246 3.506354 4.683957 4.683960 3.506363 20 O 3.484828 3.492067 4.144360 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277550 3.287236 23 H 2.190456 3.287235 3.277547 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854811 4.219942 2.479747 0.000000 10 H 3.289219 4.890201 4.330957 2.616691 0.000000 11 H 2.200363 4.197582 4.818327 4.330962 2.479744 12 H 1.104793 2.333557 4.197584 4.890206 4.219937 13 C 3.273698 2.842150 3.955142 5.439928 5.439926 14 C 2.531852 3.369817 3.513850 3.841439 3.268204 15 C 2.969053 2.778706 2.200608 3.268207 3.841431 16 H 4.348283 3.824005 4.815147 6.379169 6.379166 17 H 3.509824 4.460548 4.264381 4.210198 3.359105 18 H 4.015031 3.761841 2.514460 3.359103 4.210185 19 H 2.919254 2.276517 4.072364 5.658623 5.658623 20 O 2.927160 3.479899 4.357443 5.172201 4.548866 21 O 3.484838 2.589589 2.798138 4.548869 5.172196 22 H 2.190457 1.769665 2.513253 3.313082 4.128363 23 H 1.103597 2.922696 4.181854 4.128365 3.313077 11 12 13 14 15 11 H 0.000000 12 H 2.525046 0.000000 13 C 3.955149 2.842158 0.000000 14 C 2.200607 2.778705 2.353611 0.000000 15 C 3.513849 3.369821 2.353611 1.557484 0.000000 16 H 4.815152 3.824011 1.099432 3.157653 3.157653 17 H 2.514458 3.761838 3.117762 1.106805 2.249321 18 H 4.264377 4.460553 3.117764 2.249321 1.106805 19 H 4.072377 2.276531 1.099086 2.944246 2.944243 20 O 2.798139 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479913 1.438574 2.385627 1.443802 22 H 4.181855 2.922696 4.345701 3.976449 3.493003 23 H 2.513253 1.769665 4.345706 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666522 0.000000 18 H 3.666527 2.461938 0.000000 19 H 1.859759 3.879928 3.879928 0.000000 20 O 2.054587 2.020157 3.127641 2.082098 0.000000 21 O 2.054586 3.127636 2.020157 2.082098 2.315690 22 H 5.406468 4.972768 4.361229 3.887076 4.566588 23 H 5.406472 4.361228 4.972766 3.887084 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566597 2.318537 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): 1.9949293 1.1847434 1.0820048 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 389.1697864327 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538227 A.U. after 5 cycles NFock= 4 Conv=0.39D-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 0.000004295 0.000000468 0.000000469 2 6 0.000001376 0.000001477 -0.000000369 3 6 -0.000010785 0.000010109 -0.000002173 4 6 -0.000008984 -0.000008297 -0.000001258 5 6 0.000001570 -0.000001333 -0.000000266 6 6 0.000004325 -0.000000334 0.000000374 7 1 -0.000000145 -0.000000106 -0.000000247 8 1 0.000000169 -0.000001453 -0.000000005 9 1 0.000011338 -0.000009662 0.000006367 10 1 0.000009212 0.000007846 0.000005288 11 1 0.000000174 0.000001282 0.000000002 12 1 -0.000000046 0.000000072 -0.000000197 13 6 -0.000017252 -0.000000035 0.000018088 14 6 -0.000000142 -0.000000470 -0.000003805 15 6 -0.000000121 0.000000491 -0.000003798 16 1 -0.000000472 -0.000000004 0.000004785 17 1 -0.000000193 0.000000029 -0.000000054 18 1 -0.000000189 -0.000000031 -0.000000042 19 1 -0.000004861 -0.000000004 0.000001067 20 8 0.000004624 0.000002893 -0.000011943 21 8 0.000004597 -0.000002895 -0.000011839 22 1 0.000000807 -0.000000226 -0.000000257 23 1 0.000000704 0.000000182 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018088 RMS 0.000005257 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 = 0.0000436433 Magnitude of analytic gradient = 0.0000436698 Magnitude of difference = 0.0000001593 Angle between gradients (degrees)= 0.2062 Pt 70 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904768485 at pt 443 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 -0.737714 0.771250 1.436111 2 6 0 -0.815226 1.302602 -0.018654 3 6 0 -2.034078 0.672026 -0.666988 4 6 0 -2.034430 -0.670011 -0.667941 5 6 0 -0.815910 -1.302147 -0.020502 6 6 0 -0.738121 -0.772902 1.435016 7 1 0 0.173987 1.165369 1.919888 8 1 0 -0.840300 2.409405 -0.029332 9 1 0 -2.808408 1.309837 -1.062115 10 1 0 -2.809095 -1.306854 -1.063972 11 1 0 -0.841567 -2.408921 -0.032751 12 1 0 0.173371 -1.168187 1.918234 13 6 0 2.267222 -0.000869 0.391454 14 6 0 0.407070 -0.778266 -0.823032 15 6 0 0.407477 0.779217 -0.821931 16 1 0 3.326252 -0.000939 0.096147 17 1 0 0.460087 -1.229793 -1.832155 18 1 0 0.460726 1.232144 -1.830414 19 1 0 2.077137 -0.001581 1.473977 20 8 0 1.655504 -1.158134 -0.205231 21 8 0 1.656113 1.157557 -0.203601 22 1 0 -1.593037 1.158257 2.016262 23 1 0 -1.593650 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472536 1.517750 0.000000 4 C 2.861074 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180669 3.436694 3.865564 3.291450 8 H 2.200363 1.107139 2.202317 3.364011 3.711643 9 H 3.289223 2.249809 1.078200 2.161993 3.446370 10 H 3.854809 3.446369 2.161992 1.078199 2.249808 11 H 3.504544 3.711643 3.364011 2.202316 1.107139 12 H 2.196346 3.291452 3.865565 3.436694 2.180669 13 C 3.273701 3.371751 4.480432 4.480433 3.371756 14 C 2.969050 2.543824 2.843747 2.448815 1.553766 15 C 2.531853 1.553766 2.448814 2.843745 2.543825 16 H 4.348287 4.343298 5.456042 5.456043 4.343301 17 H 4.015030 3.365744 3.345951 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345944 3.365741 19 H 2.919262 3.506366 4.683969 4.683972 3.506374 20 O 3.484827 3.492068 4.144360 3.750731 2.482490 21 O 2.927165 2.482490 3.750730 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277550 3.287236 23 H 2.190457 3.287235 3.277548 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854809 4.219940 2.479746 0.000000 10 H 3.289221 4.890203 4.330960 2.616691 0.000000 11 H 2.200364 4.197582 4.818327 4.330960 2.479745 12 H 1.104794 2.333557 4.197584 4.890204 4.219939 13 C 3.273705 2.842157 3.955145 5.439930 5.439931 14 C 2.531852 3.369816 3.513849 3.841437 3.268206 15 C 2.969053 2.778705 2.200608 3.268205 3.841433 16 H 4.348290 3.824014 4.815149 6.379166 6.379167 17 H 3.509824 4.460548 4.264381 4.210196 3.359106 18 H 4.015031 3.761841 2.514460 3.359101 4.210186 19 H 2.919269 2.276530 4.072374 5.658633 5.658638 20 O 2.927159 3.479898 4.357443 5.172199 4.548868 21 O 3.484838 2.589588 2.798137 4.548867 5.172199 22 H 2.190457 1.769665 2.513252 3.313081 4.128366 23 H 1.103597 2.922697 4.181854 4.128364 3.313079 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955152 2.842165 0.000000 14 C 2.200608 2.778704 2.353612 0.000000 15 C 3.513850 3.369821 2.353611 1.557483 0.000000 16 H 4.815154 3.824020 1.099432 3.157650 3.157650 17 H 2.514458 3.761837 3.117760 1.106805 2.249321 18 H 4.264377 4.460552 3.117762 2.249321 1.106805 19 H 4.072388 2.276545 1.099086 2.944251 2.944249 20 O 2.798139 2.589580 1.438574 1.443802 2.385627 21 O 4.357449 3.479913 1.438574 2.385627 1.443802 22 H 4.181856 2.922696 4.345708 3.976448 3.493002 23 H 2.513253 1.769665 4.345713 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666515 0.000000 18 H 3.666520 2.461938 0.000000 19 H 1.859759 3.879931 3.879930 0.000000 20 O 2.054587 2.020158 3.127641 2.082097 0.000000 21 O 2.054587 3.127636 2.020157 2.082097 2.315691 22 H 5.406476 4.972767 4.361229 3.887091 4.566587 23 H 5.406480 4.361229 4.972766 3.887100 3.935064 21 22 23 21 O 0.000000 22 H 3.935069 0.000000 23 H 4.566597 2.318537 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): 1.9949297 1.1847428 1.0820040 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 389.1697480031 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671537469 A.U. after 5 cycles NFock= 4 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000004322 0.000000436 0.000000446 2 6 0.000001457 0.000001431 -0.000000330 3 6 -0.000010061 0.000009377 -0.000001797 4 6 -0.000009773 -0.000009091 -0.000001632 5 6 0.000001501 -0.000001404 -0.000000279 6 6 0.000004347 -0.000000426 0.000000489 7 1 -0.000000123 -0.000000096 -0.000000236 8 1 0.000000171 -0.000001391 -0.000000005 9 1 0.000010486 -0.000008940 0.000005928 10 1 0.000010143 0.000008627 0.000005759 11 1 0.000000174 0.000001369 0.000000001 12 1 -0.000000152 0.000000118 -0.000000254 13 6 -0.000017346 -0.000000031 0.000018189 14 6 -0.000000139 -0.000000475 -0.000003834 15 6 -0.000000128 0.000000491 -0.000003820 16 1 -0.000000459 -0.000000003 0.000004804 17 1 -0.000000196 0.000000032 -0.000000050 18 1 -0.000000191 -0.000000030 -0.000000046 19 1 -0.000004889 -0.000000005 0.000001095 20 8 0.000004638 0.000002897 -0.000012021 21 8 0.000004610 -0.000002902 -0.000011904 22 1 0.000000786 -0.000000216 -0.000000242 23 1 0.000000823 0.000000232 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018189 RMS 0.000005271 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 = 0.0000437553 Magnitude of analytic gradient = 0.0000437839 Magnitude of difference = 0.0000001929 Angle between gradients (degrees)= 0.2498 Pt 70 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904351437 at pt 295 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 -0.737714 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672025 -0.666988 4 6 0 -2.034430 -0.670011 -0.667940 5 6 0 -0.815910 -1.302147 -0.020501 6 6 0 -0.738121 -0.772901 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840300 2.409405 -0.029332 9 1 0 -2.808408 1.309837 -1.062114 10 1 0 -2.809095 -1.306854 -1.063972 11 1 0 -0.841566 -2.408921 -0.032751 12 1 0 0.173372 -1.168187 1.918234 13 6 0 2.267219 -0.000869 0.391457 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821931 16 1 0 3.326251 -0.000939 0.096158 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830414 19 1 0 2.077126 -0.001582 1.473979 20 8 0 1.655505 -1.158133 -0.205233 21 8 0 1.656114 1.157556 -0.203602 22 1 0 -1.593037 1.158257 2.016262 23 1 0 -1.593649 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180670 3.436695 3.865564 3.291451 8 H 2.200363 1.107139 2.202317 3.364011 3.711643 9 H 3.289222 2.249809 1.078200 2.161993 3.446370 10 H 3.854809 3.446370 2.161992 1.078200 2.249809 11 H 3.504544 3.711643 3.364011 2.202316 1.107139 12 H 2.196346 3.291452 3.865565 3.436694 2.180669 13 C 3.273696 3.371748 4.480429 4.480431 3.371753 14 C 2.969051 2.543824 2.843747 2.448815 1.553766 15 C 2.531853 1.553766 2.448814 2.843745 2.543825 16 H 4.348282 4.343297 5.456043 5.456043 4.343300 17 H 4.015030 3.365745 3.345951 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345945 3.365742 19 H 2.919250 3.506357 4.683960 4.683963 3.506366 20 O 3.484828 3.492068 4.144360 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277550 3.287236 23 H 2.190457 3.287235 3.277548 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854808 4.219940 2.479746 0.000000 10 H 3.289222 4.890203 4.330960 2.616691 0.000000 11 H 2.200364 4.197582 4.818327 4.330960 2.479745 12 H 1.104794 2.333557 4.197584 4.890204 4.219939 13 C 3.273700 2.842152 3.955143 5.439927 5.439929 14 C 2.531852 3.369817 3.513850 3.841436 3.268206 15 C 2.969053 2.778706 2.200608 3.268205 3.841434 16 H 4.348285 3.824008 4.815148 6.379167 6.379168 17 H 3.509824 4.460548 4.264381 4.210195 3.359106 18 H 4.015031 3.761841 2.514460 3.359101 4.210187 19 H 2.919258 2.276520 4.072367 5.658624 5.658629 20 O 2.927160 3.479899 4.357443 5.172199 4.548868 21 O 3.484838 2.589589 2.798138 4.548867 5.172199 22 H 2.190457 1.769665 2.513253 3.313080 4.128366 23 H 1.103597 2.922697 4.181854 4.128363 3.313079 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955150 2.842160 0.000000 14 C 2.200608 2.778705 2.353612 0.000000 15 C 3.513850 3.369821 2.353611 1.557484 0.000000 16 H 4.815153 3.824014 1.099432 3.157652 3.157653 17 H 2.514458 3.761838 3.117762 1.106805 2.249321 18 H 4.264377 4.460553 3.117764 2.249321 1.106805 19 H 4.072380 2.276535 1.099086 2.944247 2.944245 20 O 2.798139 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479913 1.438574 2.385627 1.443802 22 H 4.181856 2.922696 4.345703 3.976449 3.493003 23 H 2.513253 1.769665 4.345708 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666521 0.000000 18 H 3.666526 2.461938 0.000000 19 H 1.859760 3.879929 3.879929 0.000000 20 O 2.054587 2.020157 3.127641 2.082098 0.000000 21 O 2.054587 3.127636 2.020157 2.082098 2.315690 22 H 5.406471 4.972768 4.361229 3.887080 4.566588 23 H 5.406475 4.361229 4.972766 3.887088 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566598 2.318537 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): 1.9949293 1.1847432 1.0820045 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 389.1697676754 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538034 A.U. after 5 cycles NFock= 4 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000004300 0.000000501 0.000000520 2 6 0.000001463 0.000001433 -0.000000308 3 6 -0.000009979 0.000009288 -0.000001757 4 6 -0.000009868 -0.000009193 -0.000001701 5 6 0.000001491 -0.000001410 -0.000000296 6 6 0.000004326 -0.000000383 0.000000450 7 1 -0.000000196 -0.000000129 -0.000000275 8 1 0.000000170 -0.000001392 -0.000000004 9 1 0.000010383 -0.000008852 0.000005872 10 1 0.000010263 0.000008728 0.000005821 11 1 0.000000174 0.000001373 0.000000001 12 1 -0.000000109 0.000000100 -0.000000230 13 6 -0.000017276 -0.000000033 0.000018099 14 6 -0.000000118 -0.000000477 -0.000003832 15 6 -0.000000111 0.000000492 -0.000003818 16 1 -0.000000643 -0.000000004 0.000004826 17 1 -0.000000200 0.000000036 -0.000000049 18 1 -0.000000195 -0.000000034 -0.000000047 19 1 -0.000004850 -0.000000004 0.000000911 20 8 0.000004680 0.000002988 -0.000011882 21 8 0.000004654 -0.000002991 -0.000011777 22 1 0.000000861 -0.000000249 -0.000000292 23 1 0.000000779 0.000000214 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018099 RMS 0.000005258 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 = 0.0000437045 Magnitude of analytic gradient = 0.0000436735 Magnitude of difference = 0.0000001525 Angle between gradients (degrees)= 0.1958 Pt 70 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904673775 at pt 443 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 -0.737712 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034077 0.672025 -0.666986 4 6 0 -2.034432 -0.670013 -0.667940 5 6 0 -0.815909 -1.302147 -0.020502 6 6 0 -0.738119 -0.772902 1.435016 7 1 0 0.173989 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808416 1.309843 -1.062116 10 1 0 -2.809076 -1.306838 -1.063960 11 1 0 -0.841565 -2.408919 -0.032751 12 1 0 0.173373 -1.168188 1.918234 13 6 0 2.267213 -0.000869 0.391464 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821933 16 1 0 3.326249 -0.000939 0.096178 17 1 0 0.460086 -1.229794 -1.832157 18 1 0 0.460725 1.232144 -1.830416 19 1 0 2.077105 -0.001582 1.473983 20 8 0 1.655506 -1.158132 -0.205236 21 8 0 1.656115 1.157556 -0.203605 22 1 0 -1.593035 1.158256 2.016262 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861075 2.408162 1.342038 0.000000 5 C 2.535116 2.604750 2.408160 1.517751 0.000000 6 C 1.544152 2.535116 2.861072 2.472536 1.550704 7 H 1.104793 2.180670 3.436694 3.865566 3.291451 8 H 2.200364 1.107139 2.202317 3.364013 3.711643 9 H 3.289231 2.249818 1.078212 2.162003 3.446381 10 H 3.854783 3.446344 2.161969 1.078171 2.249787 11 H 3.504542 3.711641 3.364009 2.202315 1.107137 12 H 2.196346 3.291453 3.865564 3.436696 2.180670 13 C 3.273687 3.371743 4.480424 4.480428 3.371748 14 C 2.969051 2.543824 2.843747 2.448817 1.553766 15 C 2.531854 1.553766 2.448814 2.843747 2.543825 16 H 4.348272 4.343294 5.456042 5.456045 4.343297 17 H 4.015031 3.365745 3.345951 2.809159 2.217091 18 H 3.509825 2.217091 2.809153 3.345946 3.365742 19 H 2.919229 3.506341 4.683943 4.683948 3.506350 20 O 3.484829 3.492067 4.144359 3.750733 2.482491 21 O 2.927168 2.482492 3.750731 4.144363 3.492073 22 H 1.103597 2.183279 2.762383 3.277551 3.287236 23 H 2.190457 3.287235 3.277546 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854818 4.219948 2.479751 0.000000 10 H 3.289199 4.890177 4.330935 2.616682 0.000000 11 H 2.200362 4.197581 4.818326 4.330969 2.479733 12 H 1.104794 2.333558 4.197584 4.890214 4.219918 13 C 3.273691 2.842143 3.955138 5.439933 5.439901 14 C 2.531853 3.369817 3.513850 3.841447 3.268184 15 C 2.969054 2.778707 2.200608 3.268214 3.841409 16 H 4.348276 3.823995 4.815146 6.379178 6.379146 17 H 3.509824 4.460549 4.264381 4.210205 3.359090 18 H 4.015032 3.761842 2.514460 3.359108 4.210165 19 H 2.919236 2.276501 4.072353 5.658618 5.658588 20 O 2.927161 3.479900 4.357443 5.172209 4.548848 21 O 3.484839 2.589591 2.798139 4.548876 5.172174 22 H 2.190456 1.769664 2.513252 3.313086 4.128343 23 H 1.103597 2.922697 4.181855 4.128372 3.313062 11 12 13 14 15 11 H 0.000000 12 H 2.525046 0.000000 13 C 3.955144 2.842151 0.000000 14 C 2.200606 2.778706 2.353611 0.000000 15 C 3.513848 3.369823 2.353610 1.557484 0.000000 16 H 4.815150 3.824001 1.099432 3.157657 3.157657 17 H 2.514457 3.761839 3.117764 1.106804 2.249321 18 H 4.264376 4.460554 3.117766 2.249321 1.106805 19 H 4.072366 2.276516 1.099086 2.944240 2.944238 20 O 2.798140 2.589584 1.438574 1.443802 2.385626 21 O 4.357447 3.479915 1.438574 2.385626 1.443802 22 H 4.181854 2.922696 4.345693 3.976449 3.493003 23 H 2.513253 1.769665 4.345699 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666531 0.000000 18 H 3.666536 2.461939 0.000000 19 H 1.859760 3.879925 3.879925 0.000000 20 O 2.054587 2.020157 3.127640 2.082099 0.000000 21 O 2.054587 3.127635 2.020156 2.082099 2.315689 22 H 5.406460 4.972768 4.361229 3.887058 4.566589 23 H 5.406464 4.361229 4.972767 3.887067 3.935067 21 22 23 21 O 0.000000 22 H 3.935071 0.000000 23 H 4.566599 2.318537 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): 1.9949289 1.1847440 1.0820057 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 389.1698563165 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539079 A.U. after 5 cycles NFock= 4 Conv=0.70D-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 0.000004222 0.000000363 0.000000404 2 6 0.000000995 0.000001441 -0.000000585 3 6 -0.000013196 0.000012860 -0.000003404 4 6 -0.000000681 -0.000000153 0.000002969 5 6 0.000002252 -0.000000567 0.000000152 6 6 0.000004270 -0.000000445 0.000000493 7 1 -0.000000054 -0.000000067 -0.000000196 8 1 0.000000162 -0.000001531 -0.000000008 9 1 0.000014658 -0.000012456 0.000008052 10 1 -0.000000202 -0.000000083 0.000000459 11 1 0.000000176 0.000000447 0.000000007 12 1 -0.000000232 0.000000148 -0.000000301 13 6 -0.000017159 -0.000000050 0.000017967 14 6 -0.000000183 -0.000000405 -0.000003715 15 6 -0.000000072 0.000000459 -0.000003756 16 1 -0.000000684 -0.000000003 0.000004802 17 1 -0.000000194 -0.000000008 -0.000000147 18 1 -0.000000191 -0.000000018 -0.000000077 19 1 -0.000004809 -0.000000003 0.000000846 20 8 0.000004665 0.000003010 -0.000011769 21 8 0.000004623 -0.000002994 -0.000011673 22 1 0.000000751 -0.000000203 -0.000000219 23 1 0.000000882 0.000000257 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017967 RMS 0.000005212 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 = 0.0000433298 Magnitude of analytic gradient = 0.0000432954 Magnitude of difference = 0.0000002689 Angle between gradients (degrees)= 0.3528 Pt 70 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905248529 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672026 -0.666988 4 6 0 -2.034430 -0.670011 -0.667940 5 6 0 -0.815910 -1.302147 -0.020501 6 6 0 -0.738120 -0.772901 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840300 2.409405 -0.029332 9 1 0 -2.808406 1.309835 -1.062113 10 1 0 -2.809097 -1.306856 -1.063971 11 1 0 -0.841566 -2.408921 -0.032750 12 1 0 0.173372 -1.168187 1.918234 13 6 0 2.267218 -0.000869 0.391458 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096159 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077124 -0.001582 1.473979 20 8 0 1.655505 -1.158133 -0.205233 21 8 0 1.656114 1.157556 -0.203602 22 1 0 -1.593036 1.158257 2.016261 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472536 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408161 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180670 3.436694 3.865564 3.291450 8 H 2.200363 1.107139 2.202316 3.364011 3.711643 9 H 3.289220 2.249807 1.078197 2.161990 3.446367 10 H 3.854811 3.446372 2.161995 1.078203 2.249811 11 H 3.504544 3.711643 3.364012 2.202316 1.107139 12 H 2.196346 3.291452 3.865565 3.436694 2.180669 13 C 3.273695 3.371748 4.480429 4.480430 3.371752 14 C 2.969051 2.543824 2.843747 2.448815 1.553766 15 C 2.531854 1.553766 2.448814 2.843745 2.543825 16 H 4.348281 4.343296 5.456042 5.456043 4.343299 17 H 4.015031 3.365745 3.345952 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345945 3.365742 19 H 2.919248 3.506356 4.683959 4.683961 3.506364 20 O 3.484828 3.492067 4.144360 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277549 3.287235 23 H 2.190457 3.287235 3.277548 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854806 4.219938 2.479745 0.000000 10 H 3.289223 4.890205 4.330962 2.616691 0.000000 11 H 2.200364 4.197582 4.818327 4.330958 2.479747 12 H 1.104794 2.333557 4.197584 4.890201 4.219941 13 C 3.273699 2.842151 3.955142 5.439924 5.439931 14 C 2.531852 3.369817 3.513849 3.841433 3.268209 15 C 2.969053 2.778706 2.200607 3.268203 3.841437 16 H 4.348284 3.824006 4.815147 6.379164 6.379170 17 H 3.509824 4.460548 4.264381 4.210193 3.359109 18 H 4.015031 3.761841 2.514460 3.359099 4.210190 19 H 2.919255 2.276519 4.072365 5.658620 5.658630 20 O 2.927160 3.479899 4.357443 5.172196 4.548870 21 O 3.484838 2.589589 2.798138 4.548864 5.172202 22 H 2.190456 1.769665 2.513252 3.313079 4.128367 23 H 1.103597 2.922697 4.181854 4.128361 3.313080 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955149 2.842159 0.000000 14 C 2.200608 2.778705 2.353611 0.000000 15 C 3.513850 3.369821 2.353611 1.557484 0.000000 16 H 4.815152 3.824012 1.099432 3.157652 3.157653 17 H 2.514458 3.761838 3.117762 1.106805 2.249321 18 H 4.264377 4.460553 3.117764 2.249321 1.106805 19 H 4.072379 2.276533 1.099085 2.944246 2.944244 20 O 2.798139 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479913 1.438574 2.385627 1.443802 22 H 4.181855 2.922696 4.345702 3.976448 3.493003 23 H 2.513253 1.769665 4.345707 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666521 0.000000 18 H 3.666526 2.461938 0.000000 19 H 1.859759 3.879928 3.879928 0.000000 20 O 2.054587 2.020158 3.127641 2.082097 0.000000 21 O 2.054586 3.127636 2.020157 2.082098 2.315690 22 H 5.406469 4.972767 4.361229 3.887078 4.566588 23 H 5.406473 4.361229 4.972767 3.887086 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566597 2.318537 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): 1.9949294 1.1847434 1.0820047 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 389.1697831459 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538128 A.U. after 5 cycles NFock= 4 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000004301 0.000000423 0.000000416 2 6 0.000001549 0.000001354 -0.000000291 3 6 -0.000009054 0.000008347 -0.000001296 4 6 -0.000010739 -0.000010073 -0.000002122 5 6 0.000001386 -0.000001461 -0.000000338 6 6 0.000004327 -0.000000407 0.000000470 7 1 -0.000000104 -0.000000088 -0.000000229 8 1 0.000000172 -0.000001297 -0.000000004 9 1 0.000009281 -0.000007930 0.000005330 10 1 0.000011300 0.000009591 0.000006316 11 1 0.000000173 0.000001448 0.000000001 12 1 -0.000000129 0.000000108 -0.000000237 13 6 -0.000017264 -0.000000031 0.000018109 14 6 -0.000000137 -0.000000479 -0.000003811 15 6 -0.000000143 0.000000484 -0.000003788 16 1 -0.000000424 -0.000000003 0.000004775 17 1 -0.000000190 0.000000033 -0.000000043 18 1 -0.000000187 -0.000000023 -0.000000048 19 1 -0.000004869 -0.000000005 0.000001118 20 8 0.000004609 0.000002866 -0.000011981 21 8 0.000004586 -0.000002875 -0.000011875 22 1 0.000000758 -0.000000203 -0.000000225 23 1 0.000000797 0.000000223 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018109 RMS 0.000005262 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 = 0.0000436516 Magnitude of analytic gradient = 0.0000437057 Magnitude of difference = 0.0000002593 Angle between gradients (degrees)= 0.3327 Pt 70 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904711463 at pt 443 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 -0.737712 0.771250 1.436111 2 6 0 -0.815225 1.302601 -0.018654 3 6 0 -2.034077 0.672025 -0.666987 4 6 0 -2.034431 -0.670012 -0.667940 5 6 0 -0.815909 -1.302147 -0.020502 6 6 0 -0.738120 -0.772902 1.435016 7 1 0 0.173989 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808416 1.309843 -1.062117 10 1 0 -2.809079 -1.306841 -1.063963 11 1 0 -0.841566 -2.408920 -0.032751 12 1 0 0.173372 -1.168188 1.918234 13 6 0 2.267215 -0.000869 0.391461 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096171 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460725 1.232144 -1.830415 19 1 0 2.077113 -0.001582 1.473982 20 8 0 1.655506 -1.158133 -0.205235 21 8 0 1.656115 1.157556 -0.203604 22 1 0 -1.593036 1.158256 2.016262 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861075 2.408162 1.342038 0.000000 5 C 2.535116 2.604750 2.408160 1.517751 0.000000 6 C 1.544152 2.535116 2.861072 2.472536 1.550704 7 H 1.104794 2.180670 3.436694 3.865566 3.291451 8 H 2.200364 1.107139 2.202317 3.364013 3.711643 9 H 3.289231 2.249817 1.078211 2.162003 3.446381 10 H 3.854788 3.446348 2.161973 1.078176 2.249791 11 H 3.504542 3.711641 3.364009 2.202315 1.107137 12 H 2.196346 3.291452 3.865564 3.436695 2.180669 13 C 3.273690 3.371745 4.480426 4.480429 3.371750 14 C 2.969051 2.543824 2.843747 2.448816 1.553766 15 C 2.531854 1.553766 2.448814 2.843747 2.543825 16 H 4.348276 4.343295 5.456042 5.456045 4.343298 17 H 4.015031 3.365745 3.345951 2.809159 2.217091 18 H 3.509825 2.217091 2.809153 3.345946 3.365742 19 H 2.919237 3.506347 4.683949 4.683954 3.506356 20 O 3.484828 3.492067 4.144359 3.750732 2.482491 21 O 2.927167 2.482491 3.750731 4.144363 3.492073 22 H 1.103597 2.183279 2.762383 3.277551 3.287236 23 H 2.190456 3.287235 3.277546 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854818 4.219948 2.479751 0.000000 10 H 3.289203 4.890182 4.330940 2.616685 0.000000 11 H 2.200363 4.197581 4.818326 4.330969 2.479735 12 H 1.104793 2.333558 4.197584 4.890214 4.219922 13 C 3.273695 2.842146 3.955140 5.439934 5.439907 14 C 2.531853 3.369817 3.513850 3.841447 3.268188 15 C 2.969054 2.778706 2.200608 3.268214 3.841413 16 H 4.348279 3.823999 4.815147 6.379177 6.379150 17 H 3.509824 4.460549 4.264381 4.210205 3.359093 18 H 4.015032 3.761842 2.514460 3.359108 4.210169 19 H 2.919244 2.276508 4.072358 5.658624 5.658599 20 O 2.927161 3.479900 4.357443 5.172209 4.548851 21 O 3.484839 2.589590 2.798138 4.548875 5.172178 22 H 2.190457 1.769665 2.513253 3.313086 4.128347 23 H 1.103597 2.922697 4.181854 4.128371 3.313065 11 12 13 14 15 11 H 0.000000 12 H 2.525046 0.000000 13 C 3.955146 2.842155 0.000000 14 C 2.200606 2.778705 2.353611 0.000000 15 C 3.513848 3.369822 2.353610 1.557484 0.000000 16 H 4.815151 3.824006 1.099432 3.157655 3.157656 17 H 2.514458 3.761838 3.117763 1.106804 2.249321 18 H 4.264376 4.460553 3.117765 2.249321 1.106805 19 H 4.072371 2.276523 1.099086 2.944242 2.944240 20 O 2.798139 2.589583 1.438574 1.443802 2.385627 21 O 4.357447 3.479915 1.438574 2.385626 1.443802 22 H 4.181854 2.922696 4.345697 3.976449 3.493003 23 H 2.513253 1.769665 4.345702 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666527 0.000000 18 H 3.666532 2.461939 0.000000 19 H 1.859760 3.879926 3.879926 0.000000 20 O 2.054587 2.020157 3.127640 2.082098 0.000000 21 O 2.054587 3.127635 2.020157 2.082099 2.315689 22 H 5.406464 4.972768 4.361229 3.887066 4.566589 23 H 5.406468 4.361228 4.972766 3.887075 3.935066 21 22 23 21 O 0.000000 22 H 3.935071 0.000000 23 H 4.566598 2.318537 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): 1.9949291 1.1847437 1.0820053 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 389.1698284480 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538698 A.U. after 5 cycles NFock= 4 Conv=0.57D-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 0.000004249 0.000000465 0.000000488 2 6 0.000001035 0.000001510 -0.000000543 3 6 -0.000013210 0.000012794 -0.000003408 4 6 -0.000002381 -0.000001791 0.000002109 5 6 0.000002132 -0.000000738 0.000000049 6 6 0.000004296 -0.000000303 0.000000323 7 1 -0.000000144 -0.000000106 -0.000000243 8 1 0.000000164 -0.000001583 -0.000000008 9 1 0.000014549 -0.000012363 0.000007994 10 1 0.000001685 0.000001506 0.000001430 11 1 0.000000176 0.000000616 0.000000005 12 1 -0.000000046 0.000000072 -0.000000205 13 6 -0.000017204 -0.000000046 0.000018019 14 6 -0.000000172 -0.000000421 -0.000003748 15 6 -0.000000076 0.000000472 -0.000003784 16 1 -0.000000631 -0.000000005 0.000004802 17 1 -0.000000198 0.000000003 -0.000000125 18 1 -0.000000194 -0.000000027 -0.000000066 19 1 -0.000004829 -0.000000003 0.000000906 20 8 0.000004655 0.000002983 -0.000011823 21 8 0.000004614 -0.000002970 -0.000011721 22 1 0.000000836 -0.000000240 -0.000000275 23 1 0.000000695 0.000000175 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018019 RMS 0.000005225 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 = 0.0000434332 Magnitude of analytic gradient = 0.0000434054 Magnitude of difference = 0.0000001660 Angle between gradients (degrees)= 0.2159 Pt 70 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905039698 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672025 -0.666987 4 6 0 -2.034431 -0.670012 -0.667940 5 6 0 -0.815910 -1.302147 -0.020501 6 6 0 -0.738120 -0.772901 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808411 1.309839 -1.062115 10 1 0 -2.809093 -1.306852 -1.063968 11 1 0 -0.841566 -2.408921 -0.032750 12 1 0 0.173372 -1.168187 1.918234 13 6 0 2.267217 -0.000869 0.391459 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096164 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077120 -0.001582 1.473980 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203603 22 1 0 -1.593036 1.158257 2.016261 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861074 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180669 3.436694 3.865564 3.291451 8 H 2.200364 1.107139 2.202317 3.364012 3.711643 9 H 3.289225 2.249812 1.078204 2.161996 3.446374 10 H 3.854804 3.446366 2.161989 1.078195 2.249805 11 H 3.504543 3.711642 3.364011 2.202316 1.107138 12 H 2.196346 3.291452 3.865564 3.436694 2.180669 13 C 3.273693 3.371747 4.480427 4.480429 3.371751 14 C 2.969051 2.543824 2.843747 2.448816 1.553766 15 C 2.531854 1.553766 2.448814 2.843746 2.543825 16 H 4.348279 4.343296 5.456042 5.456043 4.343298 17 H 4.015031 3.365745 3.345951 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345945 3.365742 19 H 2.919244 3.506353 4.683955 4.683958 3.506361 20 O 3.484828 3.492067 4.144360 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277549 3.287235 23 H 2.190456 3.287235 3.277547 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854812 4.219943 2.479748 0.000000 10 H 3.289218 4.890199 4.330956 2.616691 0.000000 11 H 2.200363 4.197582 4.818327 4.330963 2.479743 12 H 1.104793 2.333557 4.197584 4.890207 4.219935 13 C 3.273697 2.842149 3.955141 5.439929 5.439924 14 C 2.531852 3.369817 3.513850 3.841440 3.268203 15 C 2.969053 2.778706 2.200608 3.268208 3.841430 16 H 4.348282 3.824004 4.815147 6.379170 6.379165 17 H 3.509824 4.460549 4.264381 4.210198 3.359104 18 H 4.015032 3.761841 2.514460 3.359103 4.210184 19 H 2.919251 2.276515 4.072363 5.658623 5.658620 20 O 2.927160 3.479900 4.357443 5.172202 4.548865 21 O 3.484838 2.589589 2.798138 4.548870 5.172195 22 H 2.190456 1.769665 2.513252 3.313083 4.128361 23 H 1.103597 2.922696 4.181854 4.128366 3.313076 11 12 13 14 15 11 H 0.000000 12 H 2.525046 0.000000 13 C 3.955148 2.842157 0.000000 14 C 2.200607 2.778705 2.353611 0.000000 15 C 3.513849 3.369821 2.353611 1.557484 0.000000 16 H 4.815152 3.824009 1.099432 3.157653 3.157654 17 H 2.514458 3.761838 3.117762 1.106805 2.249321 18 H 4.264377 4.460553 3.117764 2.249321 1.106805 19 H 4.072376 2.276529 1.099086 2.944245 2.944243 20 O 2.798139 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479913 1.438574 2.385626 1.443802 22 H 4.181855 2.922696 4.345700 3.976448 3.493003 23 H 2.513253 1.769665 4.345705 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666523 0.000000 18 H 3.666528 2.461938 0.000000 19 H 1.859760 3.879928 3.879927 0.000000 20 O 2.054587 2.020157 3.127640 2.082098 0.000000 21 O 2.054587 3.127636 2.020157 2.082098 2.315690 22 H 5.406467 4.972767 4.361229 3.887073 4.566588 23 H 5.406471 4.361228 4.972767 3.887082 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566597 2.318537 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): 1.9949293 1.1847435 1.0820049 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 389.1697916464 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538341 A.U. after 5 cycles NFock= 4 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 0.000004291 0.000000430 0.000000420 2 6 0.000001339 0.000001496 -0.000000403 3 6 -0.000011142 0.000010478 -0.000002360 4 6 -0.000008516 -0.000007823 -0.000001000 5 6 0.000001603 -0.000001290 -0.000000227 6 6 0.000004324 -0.000000354 0.000000384 7 1 -0.000000093 -0.000000084 -0.000000221 8 1 0.000000169 -0.000001478 -0.000000005 9 1 0.000011773 -0.000010030 0.000006600 10 1 0.000008673 0.000007381 0.000004975 11 1 0.000000173 0.000001235 0.000000002 12 1 -0.000000062 0.000000081 -0.000000205 13 6 -0.000017240 -0.000000039 0.000018076 14 6 -0.000000146 -0.000000469 -0.000003800 15 6 -0.000000116 0.000000489 -0.000003797 16 1 -0.000000506 -0.000000003 0.000004786 17 1 -0.000000193 0.000000029 -0.000000058 18 1 -0.000000190 -0.000000030 -0.000000040 19 1 -0.000004853 -0.000000005 0.000001036 20 8 0.000004631 0.000002910 -0.000011922 21 8 0.000004602 -0.000002910 -0.000011822 22 1 0.000000757 -0.000000203 -0.000000224 23 1 0.000000720 0.000000189 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018076 RMS 0.000005255 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 = 0.0000436295 Magnitude of analytic gradient = 0.0000436515 Magnitude of difference = 0.0000001068 Angle between gradients (degrees)= 0.1372 Pt 70 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904831818 at pt 443 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 -0.737711 0.771250 1.436111 2 6 0 -0.815224 1.302602 -0.018654 3 6 0 -2.034077 0.672025 -0.666986 4 6 0 -2.034432 -0.670013 -0.667939 5 6 0 -0.815909 -1.302148 -0.020502 6 6 0 -0.738118 -0.772902 1.435016 7 1 0 0.173989 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808416 1.309843 -1.062115 10 1 0 -2.809076 -1.306838 -1.063958 11 1 0 -0.841565 -2.408919 -0.032751 12 1 0 0.173371 -1.168187 1.918233 13 6 0 2.267209 -0.000869 0.391467 14 6 0 0.407070 -0.778266 -0.823035 15 6 0 0.407477 0.779217 -0.821933 16 1 0 3.326248 -0.000939 0.096188 17 1 0 0.460086 -1.229794 -1.832157 18 1 0 0.460725 1.232144 -1.830416 19 1 0 2.077095 -0.001582 1.473986 20 8 0 1.655507 -1.158132 -0.205238 21 8 0 1.656116 1.157555 -0.203607 22 1 0 -1.593034 1.158256 2.016262 23 1 0 -1.593644 -1.160279 2.014614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861075 2.408162 1.342038 0.000000 5 C 2.535116 2.604750 2.408160 1.517751 0.000000 6 C 1.544152 2.535116 2.861072 2.472536 1.550705 7 H 1.104793 2.180669 3.436693 3.865566 3.291451 8 H 2.200364 1.107139 2.202317 3.364013 3.711643 9 H 3.289231 2.249818 1.078212 2.162003 3.446381 10 H 3.854782 3.446343 2.161968 1.078170 2.249786 11 H 3.504542 3.711641 3.364009 2.202315 1.107136 12 H 2.196344 3.291450 3.865561 3.436693 2.180668 13 C 3.273682 3.371740 4.480421 4.480425 3.371745 14 C 2.969051 2.543825 2.843747 2.448817 1.553766 15 C 2.531854 1.553766 2.448814 2.843748 2.543825 16 H 4.348268 4.343293 5.456043 5.456046 4.343296 17 H 4.015031 3.365745 3.345951 2.809159 2.217091 18 H 3.509825 2.217091 2.809153 3.345947 3.365742 19 H 2.919218 3.506334 4.683934 4.683940 3.506342 20 O 3.484829 3.492067 4.144360 3.750733 2.482491 21 O 2.927168 2.482492 3.750731 4.144363 3.492073 22 H 1.103597 2.183278 2.762382 3.277550 3.287235 23 H 2.190454 3.287232 3.277544 2.762381 2.183276 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854819 4.219948 2.479751 0.000000 10 H 3.289199 4.890176 4.330935 2.616682 0.000000 11 H 2.200362 4.197581 4.818325 4.330968 2.479732 12 H 1.104790 2.333557 4.197582 4.890211 4.219915 13 C 3.273687 2.842139 3.955135 5.439931 5.439898 14 C 2.531853 3.369818 3.513850 3.841447 3.268184 15 C 2.969054 2.778707 2.200608 3.268214 3.841408 16 H 4.348271 3.823989 4.815145 6.379179 6.379146 17 H 3.509824 4.460549 4.264381 4.210205 3.359090 18 H 4.015032 3.761842 2.514460 3.359108 4.210164 19 H 2.919226 2.276492 4.072346 5.658610 5.658579 20 O 2.927162 3.479901 4.357443 5.172209 4.548847 21 O 3.484839 2.589593 2.798139 4.548876 5.172173 22 H 2.190456 1.769664 2.513252 3.313086 4.128341 23 H 1.103594 2.922694 4.181852 4.128370 3.313060 11 12 13 14 15 11 H 0.000000 12 H 2.525044 0.000000 13 C 3.955141 2.842148 0.000000 14 C 2.200606 2.778705 2.353610 0.000000 15 C 3.513848 3.369822 2.353610 1.557484 0.000000 16 H 4.815149 3.823996 1.099432 3.157659 3.157659 17 H 2.514457 3.761838 3.117765 1.106804 2.249321 18 H 4.264376 4.460553 3.117767 2.249321 1.106804 19 H 4.072358 2.276508 1.099086 2.944236 2.944234 20 O 2.798140 2.589586 1.438574 1.443803 2.385626 21 O 4.357446 3.479915 1.438574 2.385626 1.443802 22 H 4.181853 2.922693 4.345688 3.976448 3.493002 23 H 2.513251 1.769660 4.345691 3.492999 3.976447 16 17 18 19 20 16 H 0.000000 17 H 3.666536 0.000000 18 H 3.666541 2.461939 0.000000 19 H 1.859760 3.879923 3.879923 0.000000 20 O 2.054587 2.020157 3.127640 2.082099 0.000000 21 O 2.054587 3.127635 2.020156 2.082099 2.315688 22 H 5.406454 4.972767 4.361229 3.887047 4.566589 23 H 5.406456 4.361226 4.972764 3.887053 3.935064 21 22 23 21 O 0.000000 22 H 3.935072 0.000000 23 H 4.566596 2.318535 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): 1.9949287 1.1847445 1.0820063 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 389.1699011324 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671539607 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 0.000004234 0.000000413 0.000000129 2 6 0.000000984 0.000001324 -0.000000603 3 6 -0.000013161 0.000012831 -0.000003400 4 6 -0.000000398 0.000000135 0.000003110 5 6 0.000002260 -0.000000360 -0.000000071 6 6 0.000004303 0.000000629 -0.000000993 7 1 0.000000153 0.000000012 -0.000000092 8 1 0.000000160 -0.000001425 -0.000000006 9 1 0.000014644 -0.000012445 0.000008048 10 1 -0.000000506 -0.000000344 0.000000293 11 1 0.000000170 0.000000188 0.000000002 12 1 0.000001220 -0.000000449 0.000000449 13 6 -0.000017098 -0.000000052 0.000017922 14 6 -0.000000169 -0.000000383 -0.000003678 15 6 -0.000000061 0.000000441 -0.000003724 16 1 -0.000000719 -0.000000004 0.000004792 17 1 -0.000000199 -0.000000017 -0.000000167 18 1 -0.000000193 -0.000000009 -0.000000103 19 1 -0.000004782 -0.000000002 0.000000785 20 8 0.000004648 0.000003021 -0.000011711 21 8 0.000004607 -0.000003004 -0.000011610 22 1 0.000000518 -0.000000104 -0.000000065 23 1 -0.000000615 -0.000000395 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017922 RMS 0.000005201 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 = 0.0000432584 Magnitude of analytic gradient = 0.0000432066 Magnitude of difference = 0.0000003364 Angle between gradients (degrees)= 0.4406 Pt 70 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.905543701 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034081 0.672028 -0.666989 4 6 0 -2.034434 -0.670014 -0.667941 5 6 0 -0.815910 -1.302148 -0.020501 6 6 0 -0.738120 -0.772901 1.435016 7 1 0 0.173987 1.165369 1.919887 8 1 0 -0.840299 2.409400 -0.029332 9 1 0 -2.808374 1.309808 -1.062097 10 1 0 -2.809055 -1.306820 -1.063949 11 1 0 -0.841566 -2.408916 -0.032750 12 1 0 0.173371 -1.168187 1.918233 13 6 0 2.267217 -0.000869 0.391459 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096162 17 1 0 0.460087 -1.229794 -1.832155 18 1 0 0.460726 1.232143 -1.830414 19 1 0 2.077121 -0.001582 1.473980 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203603 22 1 0 -1.593035 1.158256 2.016261 23 1 0 -1.593647 -1.160279 2.014615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550705 0.000000 3 C 2.472538 1.517752 0.000000 4 C 2.861078 2.408165 1.342043 0.000000 5 C 2.535116 2.604751 2.408164 1.517752 0.000000 6 C 1.544152 2.535117 2.861077 2.472538 1.550705 7 H 1.104792 2.180668 3.436695 3.865567 3.291450 8 H 2.200360 1.107134 2.202313 3.364011 3.711638 9 H 3.289183 2.249771 1.078148 2.161953 3.446324 10 H 3.854755 3.446314 2.161944 1.078138 2.249763 11 H 3.504539 3.711638 3.364010 2.202312 1.107133 12 H 2.196345 3.291451 3.865567 3.436695 2.180668 13 C 3.273694 3.371747 4.480431 4.480433 3.371752 14 C 2.969051 2.543825 2.843751 2.448818 1.553766 15 C 2.531854 1.553766 2.448817 2.843750 2.543825 16 H 4.348279 4.343296 5.456045 5.456046 4.343298 17 H 4.015030 3.365744 3.345954 2.809160 2.217091 18 H 3.509824 2.217091 2.809154 3.345948 3.365741 19 H 2.919246 3.506354 4.683960 4.683963 3.506362 20 O 3.484828 3.492068 4.144364 3.750734 2.482490 21 O 2.927166 2.482491 3.750733 4.144366 3.492073 22 H 1.103595 2.183277 2.762384 3.277552 3.287234 23 H 2.190455 3.287234 3.277550 2.762383 2.183278 6 7 8 9 10 6 C 0.000000 7 H 2.196345 0.000000 8 H 3.504540 2.525044 0.000000 9 H 3.854764 4.219901 2.479722 0.000000 10 H 3.289174 4.890146 4.330903 2.616629 0.000000 11 H 2.200360 4.197577 4.818317 4.330912 2.479717 12 H 1.104792 2.333556 4.197578 4.890156 4.219893 13 C 3.273698 2.842150 3.955139 5.439883 5.439877 14 C 2.531853 3.369816 3.513845 3.841391 3.268160 15 C 2.969054 2.778705 2.200604 3.268166 3.841380 16 H 4.348282 3.824005 4.815144 6.379125 6.379118 17 H 3.509823 4.460547 4.264376 4.210155 3.359072 18 H 4.015031 3.761840 2.514457 3.359071 4.210139 19 H 2.919253 2.276517 4.072361 5.658577 5.658573 20 O 2.927160 3.479899 4.357439 5.172153 4.548824 21 O 3.484838 2.589589 2.798136 4.548829 5.172145 22 H 2.190455 1.769662 2.513249 3.313050 4.128316 23 H 1.103595 2.922694 4.181849 4.128323 3.313042 11 12 13 14 15 11 H 0.000000 12 H 2.525043 0.000000 13 C 3.955145 2.842158 0.000000 14 C 2.200604 2.778704 2.353611 0.000000 15 C 3.513845 3.369821 2.353611 1.557484 0.000000 16 H 4.815149 3.824010 1.099432 3.157652 3.157653 17 H 2.514455 3.761837 3.117761 1.106804 2.249320 18 H 4.264372 4.460551 3.117763 2.249320 1.106804 19 H 4.072374 2.276531 1.099085 2.944245 2.944243 20 O 2.798137 2.589582 1.438574 1.443802 2.385627 21 O 4.357444 3.479913 1.438573 2.385627 1.443802 22 H 4.181850 2.922693 4.345699 3.976447 3.493001 23 H 2.513250 1.769662 4.345704 3.493000 3.976448 16 17 18 19 20 16 H 0.000000 17 H 3.666522 0.000000 18 H 3.666526 2.461938 0.000000 19 H 1.859759 3.879927 3.879927 0.000000 20 O 2.054586 2.020157 3.127640 2.082097 0.000000 21 O 2.054586 3.127635 2.020156 2.082098 2.315690 22 H 5.406466 4.972765 4.361227 3.887073 4.566586 23 H 5.406470 4.361226 4.972764 3.887082 3.935063 21 22 23 21 O 0.000000 22 H 3.935068 0.000000 23 H 4.566596 2.318536 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): 1.9949304 1.1847440 1.0820054 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 389.1700737625 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538260 A.U. after 5 cycles NFock= 4 Conv=0.99D-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 0.000004118 -0.000000311 -0.000000648 2 6 0.000002373 -0.000001344 0.000000030 3 6 0.000008441 -0.000007488 0.000007684 4 6 0.000011636 0.000010683 0.000009352 5 6 0.000002694 0.000001577 0.000000255 6 6 0.000004150 0.000000330 -0.000000620 7 1 0.000000754 0.000000279 0.000000200 8 1 0.000000163 0.000001218 0.000000004 9 1 -0.000008491 0.000007068 -0.000003755 10 1 -0.000012258 -0.000010249 -0.000005752 11 1 0.000000165 -0.000001495 0.000000009 12 1 0.000000716 -0.000000254 0.000000179 13 6 -0.000017329 -0.000000038 0.000018164 14 6 -0.000000277 -0.000000114 -0.000003367 15 6 -0.000000244 0.000000134 -0.000003364 16 1 -0.000000262 -0.000000003 0.000004727 17 1 -0.000000170 -0.000000184 -0.000000515 18 1 -0.000000168 0.000000183 -0.000000493 19 1 -0.000004871 -0.000000005 0.000001189 20 8 0.000004484 0.000002829 -0.000012014 21 8 0.000004455 -0.000002831 -0.000011921 22 1 -0.000000055 0.000000154 0.000000334 23 1 -0.000000025 -0.000000139 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018164 RMS 0.000005450 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 = 0.0000451926 Magnitude of analytic gradient = 0.0000452688 Magnitude of difference = 0.0000003911 Angle between gradients (degrees)= 0.4860 Pt 70 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 72 Maximum DWI gradient std dev = 0.904763203 at pt 443 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 -0.737712 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672025 -0.666986 4 6 0 -2.034431 -0.670011 -0.667939 5 6 0 -0.815909 -1.302147 -0.020502 6 6 0 -0.738119 -0.772902 1.435016 7 1 0 0.173989 1.165369 1.919888 8 1 0 -0.840299 2.409405 -0.029332 9 1 0 -2.808410 1.309837 -1.062110 10 1 0 -2.809097 -1.306854 -1.063967 11 1 0 -0.841566 -2.408921 -0.032751 12 1 0 0.173373 -1.168188 1.918234 13 6 0 2.267216 -0.000869 0.391460 14 6 0 0.407070 -0.778266 -0.823034 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096167 17 1 0 0.460086 -1.229794 -1.832157 18 1 0 0.460725 1.232144 -1.830415 19 1 0 2.077116 -0.001581 1.473980 20 8 0 1.655506 -1.158133 -0.205235 21 8 0 1.656114 1.157556 -0.203604 22 1 0 -1.593035 1.158257 2.016262 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472535 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408160 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104794 2.180670 3.436694 3.865564 3.291451 8 H 2.200364 1.107139 2.202317 3.364011 3.711643 9 H 3.289221 2.249809 1.078200 2.161993 3.446370 10 H 3.854808 3.446370 2.161992 1.078200 2.249808 11 H 3.504544 3.711643 3.364011 2.202316 1.107139 12 H 2.196346 3.291452 3.865564 3.436694 2.180670 13 C 3.273691 3.371746 4.480427 4.480429 3.371750 14 C 2.969051 2.543824 2.843748 2.448816 1.553766 15 C 2.531854 1.553766 2.448814 2.843746 2.543825 16 H 4.348277 4.343296 5.456043 5.456044 4.343298 17 H 4.015031 3.365745 3.345952 2.809159 2.217091 18 H 3.509825 2.217091 2.809154 3.345945 3.365742 19 H 2.919240 3.506350 4.683952 4.683955 3.506358 20 O 3.484828 3.492067 4.144360 3.750731 2.482490 21 O 2.927167 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762383 3.277549 3.287236 23 H 2.190457 3.287235 3.277547 2.762382 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854807 4.219939 2.479746 0.000000 10 H 3.289220 4.890202 4.330960 2.616692 0.000000 11 H 2.200364 4.197583 4.818327 4.330960 2.479745 12 H 1.104794 2.333558 4.197584 4.890203 4.219938 13 C 3.273696 2.842147 3.955140 5.439926 5.439928 14 C 2.531852 3.369817 3.513850 3.841438 3.268208 15 C 2.969054 2.778706 2.200607 3.268206 3.841435 16 H 4.348280 3.824001 4.815147 6.379169 6.379170 17 H 3.509824 4.460549 4.264381 4.210198 3.359109 18 H 4.015032 3.761842 2.514460 3.359103 4.210189 19 H 2.919247 2.276511 4.072360 5.658617 5.658621 20 O 2.927160 3.479900 4.357443 5.172200 4.548869 21 O 3.484838 2.589590 2.798138 4.548868 5.172200 22 H 2.190457 1.769665 2.513253 3.313078 4.128364 23 H 1.103597 2.922697 4.181854 4.128361 3.313077 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955148 2.842156 0.000000 14 C 2.200607 2.778705 2.353611 0.000000 15 C 3.513850 3.369822 2.353610 1.557484 0.000000 16 H 4.815152 3.824007 1.099432 3.157654 3.157655 17 H 2.514458 3.761838 3.117763 1.106805 2.249321 18 H 4.264377 4.460553 3.117765 2.249321 1.106805 19 H 4.072374 2.276526 1.099086 2.944244 2.944241 20 O 2.798140 2.589583 1.438574 1.443803 2.385627 21 O 4.357448 3.479914 1.438574 2.385626 1.443802 22 H 4.181856 2.922696 4.345698 3.976449 3.493003 23 H 2.513253 1.769665 4.345703 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666525 0.000000 18 H 3.666530 2.461939 0.000000 19 H 1.859760 3.879927 3.879927 0.000000 20 O 2.054587 2.020157 3.127640 2.082098 0.000000 21 O 2.054587 3.127636 2.020157 2.082098 2.315690 22 H 5.406466 4.972768 4.361229 3.887069 4.566588 23 H 5.406470 4.361229 4.972767 3.887078 3.935066 21 22 23 21 O 0.000000 22 H 3.935071 0.000000 23 H 4.566598 2.318537 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): 1.9949293 1.1847435 1.0820050 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 389.1697926146 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538550 A.U. after 5 cycles NFock= 4 Conv=0.57D-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 0.000004294 0.000000475 0.000000499 2 6 0.000001446 0.000001437 -0.000000304 3 6 -0.000010041 0.000009329 -0.000001745 4 6 -0.000009898 -0.000009175 -0.000001621 5 6 0.000001479 -0.000001414 -0.000000270 6 6 0.000004322 -0.000000428 0.000000506 7 1 -0.000000170 -0.000000118 -0.000000261 8 1 0.000000168 -0.000001395 -0.000000005 9 1 0.000010471 -0.000008897 0.000005832 10 1 0.000010282 0.000008713 0.000005743 11 1 0.000000173 0.000001379 0.000000002 12 1 -0.000000159 0.000000124 -0.000000258 13 6 -0.000017212 -0.000000033 0.000018021 14 6 -0.000000125 -0.000000477 -0.000003826 15 6 -0.000000112 0.000000492 -0.000003817 16 1 -0.000000601 -0.000000003 0.000004797 17 1 -0.000000201 0.000000037 -0.000000048 18 1 -0.000000195 -0.000000036 -0.000000046 19 1 -0.000004839 -0.000000005 0.000000949 20 8 0.000004642 0.000002954 -0.000011866 21 8 0.000004610 -0.000002957 -0.000011738 22 1 0.000000834 -0.000000238 -0.000000276 23 1 0.000000833 0.000000235 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018021 RMS 0.000005251 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 = 0.0000436414 Magnitude of analytic gradient = 0.0000436208 Magnitude of difference = 0.0000001797 Angle between gradients (degrees)= 0.2344 Pt 70 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904955957 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672026 -0.666988 4 6 0 -2.034430 -0.670011 -0.667940 5 6 0 -0.815910 -1.302147 -0.020501 6 6 0 -0.738120 -0.772901 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840300 2.409404 -0.029332 9 1 0 -2.808402 1.309832 -1.062111 10 1 0 -2.809099 -1.306858 -1.063974 11 1 0 -0.841566 -2.408921 -0.032750 12 1 0 0.173372 -1.168187 1.918234 13 6 0 2.267217 -0.000869 0.391459 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326250 -0.000939 0.096162 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077122 -0.001582 1.473980 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203602 22 1 0 -1.593037 1.158257 2.016261 23 1 0 -1.593648 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472536 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408161 1.517750 0.000000 6 C 1.544152 2.535116 2.861074 2.472535 1.550704 7 H 1.104793 2.180670 3.436695 3.865564 3.291451 8 H 2.200363 1.107138 2.202316 3.364010 3.711642 9 H 3.289215 2.249802 1.078191 2.161985 3.446362 10 H 3.854815 3.446376 2.161998 1.078207 2.249814 11 H 3.504544 3.711643 3.364012 2.202317 1.107139 12 H 2.196346 3.291452 3.865565 3.436694 2.180669 13 C 3.273694 3.371747 4.480429 4.480429 3.371752 14 C 2.969051 2.543824 2.843748 2.448815 1.553766 15 C 2.531854 1.553766 2.448814 2.843745 2.543825 16 H 4.348280 4.343296 5.456043 5.456043 4.343299 17 H 4.015031 3.365745 3.345952 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345945 3.365742 19 H 2.919246 3.506354 4.683957 4.683959 3.506362 20 O 3.484828 3.492068 4.144361 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277549 3.287235 23 H 2.190457 3.287235 3.277548 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854801 4.219933 2.479742 0.000000 10 H 3.289227 4.890209 4.330965 2.616690 0.000000 11 H 2.200364 4.197583 4.818327 4.330953 2.479748 12 H 1.104794 2.333557 4.197583 4.890196 4.219944 13 C 3.273698 2.842150 3.955141 5.439919 5.439934 14 C 2.531852 3.369817 3.513849 3.841428 3.268212 15 C 2.969053 2.778706 2.200607 3.268198 3.841440 16 H 4.348283 3.824005 4.815147 6.379160 6.379174 17 H 3.509824 4.460549 4.264380 4.210188 3.359110 18 H 4.015031 3.761841 2.514460 3.359096 4.210193 19 H 2.919253 2.276517 4.072364 5.658614 5.658632 20 O 2.927160 3.479900 4.357443 5.172191 4.548873 21 O 3.484838 2.589589 2.798138 4.548860 5.172205 22 H 2.190456 1.769665 2.513252 3.313075 4.128371 23 H 1.103597 2.922696 4.181854 4.128357 3.313083 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955149 2.842158 0.000000 14 C 2.200608 2.778705 2.353611 0.000000 15 C 3.513850 3.369821 2.353611 1.557484 0.000000 16 H 4.815152 3.824010 1.099432 3.157653 3.157653 17 H 2.514459 3.761838 3.117762 1.106805 2.249321 18 H 4.264378 4.460552 3.117764 2.249321 1.106805 19 H 4.072377 2.276531 1.099086 2.944246 2.944243 20 O 2.798140 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479913 1.438574 2.385627 1.443802 22 H 4.181855 2.922696 4.345701 3.976448 3.493003 23 H 2.513253 1.769665 4.345706 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666523 0.000000 18 H 3.666527 2.461938 0.000000 19 H 1.859760 3.879928 3.879928 0.000000 20 O 2.054587 2.020157 3.127640 2.082098 0.000000 21 O 2.054587 3.127636 2.020157 2.082098 2.315690 22 H 5.406468 4.972767 4.361229 3.887076 4.566588 23 H 5.406472 4.361229 4.972767 3.887084 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566597 2.318537 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): 1.9949293 1.1847434 1.0820048 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 389.1697898922 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538233 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 0.000004298 0.000000403 0.000000381 2 6 0.000001717 0.000001197 -0.000000194 3 6 -0.000007195 0.000006487 -0.000000345 4 6 -0.000011932 -0.000011327 -0.000002762 5 6 0.000001269 -0.000001523 -0.000000428 6 6 0.000004309 -0.000000392 0.000000451 7 1 -0.000000086 -0.000000081 -0.000000219 8 1 0.000000172 -0.000001114 -0.000000003 9 1 0.000007118 -0.000006103 0.000004214 10 1 0.000012763 0.000010837 0.000007109 11 1 0.000000173 0.000001535 0.000000001 12 1 -0.000000101 0.000000095 -0.000000223 13 6 -0.000017251 -0.000000030 0.000018086 14 6 -0.000000112 -0.000000477 -0.000003814 15 6 -0.000000147 0.000000474 -0.000003775 16 1 -0.000000519 -0.000000005 0.000004792 17 1 -0.000000195 0.000000034 -0.000000043 18 1 -0.000000189 -0.000000021 -0.000000067 19 1 -0.000004855 -0.000000006 0.000001023 20 8 0.000004636 0.000002916 -0.000011924 21 8 0.000004616 -0.000002923 -0.000011818 22 1 0.000000733 -0.000000192 -0.000000208 23 1 0.000000777 0.000000215 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018086 RMS 0.000005253 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 = 0.0000436110 Magnitude of analytic gradient = 0.0000436318 Magnitude of difference = 0.0000000823 Angle between gradients (degrees)= 0.1046 Pt 70 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904777380 at pt 443 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 -0.737713 0.771250 1.436111 2 6 0 -0.815225 1.302602 -0.018654 3 6 0 -2.034078 0.672026 -0.666987 4 6 0 -2.034430 -0.670011 -0.667940 5 6 0 -0.815910 -1.302147 -0.020502 6 6 0 -0.738120 -0.772902 1.435016 7 1 0 0.173988 1.165369 1.919888 8 1 0 -0.840300 2.409404 -0.029332 9 1 0 -2.808406 1.309834 -1.062112 10 1 0 -2.809097 -1.306856 -1.063973 11 1 0 -0.841566 -2.408921 -0.032751 12 1 0 0.173372 -1.168188 1.918234 13 6 0 2.267218 -0.000869 0.391458 14 6 0 0.407070 -0.778266 -0.823033 15 6 0 0.407477 0.779217 -0.821932 16 1 0 3.326251 -0.000939 0.096161 17 1 0 0.460087 -1.229794 -1.832156 18 1 0 0.460726 1.232144 -1.830415 19 1 0 2.077123 -0.001582 1.473980 20 8 0 1.655505 -1.158133 -0.205234 21 8 0 1.656114 1.157556 -0.203603 22 1 0 -1.593036 1.158256 2.016262 23 1 0 -1.593649 -1.160280 2.014616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550704 0.000000 3 C 2.472536 1.517750 0.000000 4 C 2.861073 2.408160 1.342037 0.000000 5 C 2.535116 2.604750 2.408161 1.517750 0.000000 6 C 1.544152 2.535116 2.861073 2.472535 1.550704 7 H 1.104793 2.180669 3.436694 3.865564 3.291450 8 H 2.200363 1.107138 2.202316 3.364011 3.711642 9 H 3.289219 2.249806 1.078196 2.161989 3.446366 10 H 3.854812 3.446373 2.161996 1.078203 2.249811 11 H 3.504544 3.711643 3.364012 2.202316 1.107139 12 H 2.196346 3.291452 3.865565 3.436694 2.180669 13 C 3.273695 3.371748 4.480429 4.480430 3.371752 14 C 2.969051 2.543824 2.843748 2.448815 1.553766 15 C 2.531854 1.553766 2.448814 2.843745 2.543825 16 H 4.348281 4.343296 5.456043 5.456043 4.343299 17 H 4.015031 3.365745 3.345952 2.809158 2.217091 18 H 3.509825 2.217091 2.809153 3.345944 3.365742 19 H 2.919247 3.506355 4.683958 4.683961 3.506363 20 O 3.484828 3.492068 4.144360 3.750731 2.482490 21 O 2.927166 2.482491 3.750731 4.144361 3.492072 22 H 1.103597 2.183279 2.762384 3.277549 3.287236 23 H 2.190457 3.287235 3.277548 2.762383 2.183279 6 7 8 9 10 6 C 0.000000 7 H 2.196346 0.000000 8 H 3.504544 2.525047 0.000000 9 H 3.854805 4.219937 2.479744 0.000000 10 H 3.289224 4.890206 4.330963 2.616691 0.000000 11 H 2.200364 4.197582 4.818327 4.330957 2.479747 12 H 1.104794 2.333557 4.197584 4.890200 4.219942 13 C 3.273699 2.842151 3.955142 5.439923 5.439932 14 C 2.531852 3.369816 3.513849 3.841433 3.268209 15 C 2.969053 2.778706 2.200607 3.268202 3.841437 16 H 4.348284 3.824005 4.815147 6.379164 6.379171 17 H 3.509824 4.460548 4.264381 4.210193 3.359108 18 H 4.015031 3.761841 2.514460 3.359099 4.210190 19 H 2.919255 2.276517 4.072365 5.658618 5.658630 20 O 2.927160 3.479899 4.357443 5.172195 4.548871 21 O 3.484838 2.589589 2.798138 4.548864 5.172202 22 H 2.190456 1.769665 2.513252 3.313078 4.128369 23 H 1.103597 2.922697 4.181854 4.128360 3.313081 11 12 13 14 15 11 H 0.000000 12 H 2.525047 0.000000 13 C 3.955149 2.842159 0.000000 14 C 2.200608 2.778705 2.353611 0.000000 15 C 3.513850 3.369822 2.353611 1.557484 0.000000 16 H 4.815152 3.824012 1.099432 3.157653 3.157653 17 H 2.514458 3.761838 3.117762 1.106805 2.249321 18 H 4.264377 4.460553 3.117764 2.249321 1.106805 19 H 4.072378 2.276532 1.099086 2.944246 2.944244 20 O 2.798140 2.589582 1.438574 1.443802 2.385627 21 O 4.357448 3.479914 1.438574 2.385627 1.443802 22 H 4.181856 2.922696 4.345701 3.976448 3.493003 23 H 2.513253 1.769665 4.345707 3.493002 3.976450 16 17 18 19 20 16 H 0.000000 17 H 3.666522 0.000000 18 H 3.666527 2.461938 0.000000 19 H 1.859760 3.879928 3.879928 0.000000 20 O 2.054587 2.020157 3.127641 2.082098 0.000000 21 O 2.054587 3.127636 2.020157 2.082098 2.315690 22 H 5.406469 4.972768 4.361229 3.887076 4.566588 23 H 5.406473 4.361229 4.972767 3.887086 3.935065 21 22 23 21 O 0.000000 22 H 3.935070 0.000000 23 H 4.566598 2.318537 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): 1.9949293 1.1847433 1.0820047 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 389.1697805881 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo from TS PM6 IRC.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538184 A.U. after 4 cycles NFock= 3 Conv=0.27D-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 0.000004303 0.000000404 0.000000397 2 6 0.000001577 0.000001322 -0.000000256 3 6 -0.000008682 0.000007980 -0.000001106 4 6 -0.000011008 -0.000010353 -0.000002278 5 6 0.000001370 -0.000001483 -0.000000353 6 6 0.000004320 -0.000000429 0.000000488 7 1 -0.000000086 -0.000000082 -0.000000217 8 1 0.000000170 -0.000001258 -0.000000004 9 1 0.000008865 -0.000007566 0.000005078 10 1 0.000011618 0.000009873 0.000006525 11 1 0.000000173 0.000001473 0.000000001 12 1 -0.000000144 0.000000114 -0.000000249 13 6 -0.000017259 -0.000000024 0.000018092 14 6 -0.000000119 -0.000000477 -0.000003822 15 6 -0.000000130 0.000000486 -0.000003799 16 1 -0.000000553 -0.000000004 0.000004803 17 1 -0.000000197 0.000000035 -0.000000044 18 1 -0.000000191 -0.000000029 -0.000000055 19 1 -0.000004856 -0.000000004 0.000000994 20 8 0.000004648 0.000002934 -0.000011926 21 8 0.000004624 -0.000002946 -0.000011801 22 1 0.000000740 -0.000000197 -0.000000213 23 1 0.000000818 0.000000230 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018092 RMS 0.000005257 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 = 0.0000436603 Magnitude of analytic gradient = 0.0000436670 Magnitude of difference = 0.0000000247 Angle between gradients (degrees)= 0.0312 Pt 70 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 72 Maximum DWI gradient std dev = 0.904745528 at pt 443 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 Thu Nov 16 15:42:09 2017. Job cpu time: 0 days 2 hours 48 minutes 25.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1