Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11648. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0234 -0.70322 -0.70254 C -1.09408 -1.35482 0.10105 C -1.09421 1.35483 0.10102 C -2.02344 0.70312 -0.70257 H -2.61804 -1.24836 -1.42863 H -0.93468 -2.42867 0.00822 H -0.93476 2.42865 0.00805 H -2.61806 1.24819 -1.42873 C -0.70316 0.77053 1.43444 H -1.42181 1.14231 2.19452 H 0.28824 1.16041 1.7412 C -0.70312 -0.77044 1.43447 H -1.42181 -1.14221 2.19451 H 0.28827 -1.16026 1.74131 C 2.3613 0.00004 0.35911 C 0.62825 -0.70047 -0.99625 C 0.62828 0.7004 -0.99635 H 3.40324 0.00004 0.01216 H 0.36797 -1.41662 -1.75231 H 0.36793 1.41653 -1.75239 H 2.21837 0.00009 1.44733 O 1.69727 1.16504 -0.19878 O 1.69731 -1.16503 -0.19868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023401 -0.703219 -0.702536 2 6 0 -1.094081 -1.354821 0.101051 3 6 0 -1.094213 1.354826 0.101023 4 6 0 -2.023435 0.703122 -0.702571 5 1 0 -2.618037 -1.248358 -1.428626 6 1 0 -0.934675 -2.428674 0.008222 7 1 0 -0.934757 2.428652 0.008053 8 1 0 -2.618064 1.248185 -1.428728 9 6 0 -0.703162 0.770529 1.434441 10 1 0 -1.421809 1.142305 2.194515 11 1 0 0.288239 1.160410 1.741200 12 6 0 -0.703122 -0.770437 1.434470 13 1 0 -1.421809 -1.142212 2.194507 14 1 0 0.288273 -1.160263 1.741314 15 6 0 2.361299 0.000037 0.359113 16 6 0 0.628246 -0.700467 -0.996246 17 6 0 0.628281 0.700395 -0.996353 18 1 0 3.403242 0.000040 0.012157 19 1 0 0.367973 -1.416622 -1.752309 20 1 0 0.367933 1.416527 -1.752394 21 1 0 2.218368 0.000088 1.447332 22 8 0 1.697272 1.165043 -0.198775 23 8 0 1.697309 -1.165026 -0.198675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390674 0.000000 3 C 2.396799 2.709647 0.000000 4 C 1.406341 2.396797 1.390660 0.000000 5 H 1.085346 2.161871 3.382075 2.165406 0.000000 6 H 2.160485 1.089581 3.787999 3.390984 2.508263 7 H 3.390973 3.787968 1.089574 2.160477 4.291606 8 H 2.165400 3.382069 2.161859 1.085348 2.496543 9 C 2.912325 2.539264 1.507424 2.512864 3.992468 10 H 3.487230 3.275002 2.129599 2.991311 4.502597 11 H 3.845600 3.305644 2.153869 3.394844 4.929138 12 C 2.512857 1.507435 2.539247 2.912310 3.477445 13 H 2.991235 2.129593 3.274934 3.487158 3.816978 14 H 3.394868 2.153884 3.305676 3.845617 4.301502 15 C 4.565880 3.720469 3.720568 4.565895 5.435834 16 C 2.667865 2.144446 2.897429 3.014584 3.320465 17 C 3.014611 2.897368 2.144644 2.667942 3.810916 18 H 5.518497 4.697815 4.697919 5.518513 6.315865 19 H 2.707330 2.361433 3.640570 3.363643 3.008212 20 H 3.363629 3.640483 2.361532 2.707345 4.015278 21 H 4.807201 3.823685 3.823749 4.807206 5.763728 22 O 4.193756 3.772434 2.813945 3.782967 5.094991 23 O 3.782965 2.813844 3.772541 4.193784 4.487977 6 7 8 9 10 6 H 0.000000 7 H 4.857326 0.000000 8 H 4.291610 2.508259 0.000000 9 C 3.510356 2.199452 3.477462 0.000000 10 H 4.215337 2.583123 3.817083 1.110128 0.000000 11 H 4.168963 2.471428 4.301482 1.108596 1.769205 12 C 2.199443 3.510341 3.992460 1.540966 2.180083 13 H 2.583046 4.215314 4.502539 2.180076 2.284517 14 H 2.471452 4.168970 4.929156 2.192047 2.903720 15 C 4.109161 4.109185 5.435835 3.337800 4.357222 16 C 2.537396 3.639091 3.810881 3.137629 4.216573 17 C 3.639104 2.537477 3.320509 2.772439 3.818349 18 H 4.971538 4.971560 6.315864 4.413513 5.417432 19 H 2.412594 4.425168 4.015261 4.010777 5.032777 20 H 4.425170 2.412586 3.008202 3.423518 4.342403 21 H 4.232210 4.232215 5.763726 3.021437 3.887651 22 O 4.459237 2.926954 4.487964 2.930037 3.931542 23 O 2.926936 4.459263 5.095004 3.489370 4.558512 11 12 13 14 15 11 H 0.000000 12 C 2.192042 0.000000 13 H 2.903760 1.110128 0.000000 14 H 2.320673 1.108594 1.769206 0.000000 15 C 2.748492 3.337769 4.357214 2.748493 0.000000 16 C 3.327473 2.772331 3.818215 2.796646 2.308934 17 C 2.796684 3.137655 4.216593 3.327533 2.308926 18 H 3.746904 4.413483 5.417426 3.746908 1.098191 19 H 4.341896 3.423501 4.342347 3.503923 3.230847 20 H 3.503876 4.010745 5.032728 4.341911 3.230853 21 H 2.271146 3.021420 3.887674 2.271147 1.097565 22 O 2.397686 3.489336 4.558497 3.340101 1.452381 23 O 3.340097 2.930005 3.931506 2.397699 1.452371 16 17 18 19 20 16 C 0.000000 17 C 1.400862 0.000000 18 H 3.034500 3.034468 0.000000 19 H 1.073430 2.262961 3.785912 0.000000 20 H 2.263004 1.073417 3.785918 2.833149 0.000000 21 H 2.998389 2.998400 1.861089 3.958375 3.958365 22 O 2.293230 1.412363 2.076550 3.293250 2.060126 23 O 1.412385 2.293231 2.076544 2.060149 3.293281 21 22 23 21 H 0.000000 22 O 2.082866 0.000000 23 O 2.082866 2.330069 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): 1.8999851 1.0978207 1.0232066 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 383.3651503367 Hartrees. Integral buffers will 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) = -0.543300629175E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.04D-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=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94381 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870180 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258251 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857454 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258257 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857455 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871852 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823252 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876213 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425821 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425838 Mulliken charges: 1 1 C -0.201396 2 C -0.080776 3 C -0.080808 4 C -0.201360 5 H 0.142134 6 H 0.129820 7 H 0.129822 8 H 0.142132 9 C -0.258251 10 H 0.137799 11 H 0.142546 12 C -0.258257 13 H 0.137797 14 H 0.142545 15 C 0.208688 16 C 0.006902 17 C 0.006882 18 H 0.128148 19 H 0.176748 20 H 0.176755 21 H 0.123787 22 O -0.425821 23 O -0.425838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C 0.049044 3 C 0.049014 4 C -0.059228 9 C 0.022093 12 C 0.022086 15 C 0.460624 16 C 0.183651 17 C 0.183638 22 O -0.425821 23 O -0.425838 APT charges: 1 1 C -0.201396 2 C -0.080776 3 C -0.080808 4 C -0.201360 5 H 0.142134 6 H 0.129820 7 H 0.129822 8 H 0.142132 9 C -0.258251 10 H 0.137799 11 H 0.142546 12 C -0.258257 13 H 0.137797 14 H 0.142545 15 C 0.208688 16 C 0.006902 17 C 0.006882 18 H 0.128148 19 H 0.176748 20 H 0.176755 21 H 0.123787 22 O -0.425821 23 O -0.425838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C 0.049044 3 C 0.049014 4 C -0.059228 9 C 0.022093 12 C 0.022086 15 C 0.460624 16 C 0.183651 17 C 0.183638 22 O -0.425821 23 O -0.425838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2347 Tot= 0.2444 N-N= 3.833651503367D+02 E-N=-6.904642038222D+02 KE=-3.754905898613D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.506 0.003 83.843 10.171 -0.001 46.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013596 -0.000010826 0.000013634 2 6 -0.000032657 0.000005067 -0.000002433 3 6 -0.000026808 -0.000002669 -0.000008577 4 6 0.000010388 0.000009960 0.000011591 5 1 0.000001364 0.000000476 -0.000000359 6 1 0.000000667 0.000001603 -0.000000337 7 1 -0.000003142 0.000001388 0.000003479 8 1 0.000000474 -0.000000322 0.000000389 9 6 0.000005098 -0.000000740 -0.000003996 10 1 -0.000001023 -0.000000271 -0.000001650 11 1 -0.000000013 0.000000618 0.000000934 12 6 0.000002781 -0.000000300 -0.000002718 13 1 -0.000000714 0.000000048 -0.000000742 14 1 -0.000000349 -0.000000126 0.000000295 15 6 0.000001454 0.000001117 -0.000002915 16 6 0.000011286 0.000027030 -0.000009826 17 6 0.000006201 -0.000031020 0.000002762 18 1 0.000000449 -0.000000198 0.000000638 19 1 0.000005013 -0.000001051 0.000003605 20 1 0.000001592 0.000000015 0.000000931 21 1 -0.000000719 0.000000168 -0.000000297 22 8 0.000005922 -0.000001368 -0.000001442 23 8 -0.000000860 0.000001399 -0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032657 RMS 0.000008418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040813 -0.708912 -0.680423 2 6 0 -1.130289 -1.358571 0.127005 3 6 0 -1.130417 1.358575 0.126975 4 6 0 -2.040847 0.708816 -0.680459 5 1 0 -2.629727 -1.245697 -1.417469 6 1 0 -0.954671 -2.429559 0.028938 7 1 0 -0.954754 2.429537 0.028770 8 1 0 -2.629752 1.245526 -1.417571 9 6 0 -0.722250 0.770409 1.453067 10 1 0 -1.439143 1.141488 2.216159 11 1 0 0.269371 1.160915 1.756921 12 6 0 -0.722210 -0.770317 1.453095 13 1 0 -1.439143 -1.141394 2.216152 14 1 0 0.269406 -1.160767 1.757034 15 6 0 2.342746 0.000038 0.379174 16 6 0 0.622374 -0.693282 -0.986761 17 6 0 0.622406 0.693212 -0.986866 18 1 0 3.384652 0.000040 0.032270 19 1 0 0.332437 -1.423376 -1.718189 20 1 0 0.332399 1.423281 -1.718274 21 1 0 2.199138 0.000088 1.467230 22 8 0 1.677918 1.165391 -0.178699 23 8 0 1.677955 -1.165372 -0.178599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379512 0.000000 3 C 2.399003 2.717146 0.000000 4 C 1.417727 2.399000 1.379500 0.000000 5 H 1.085447 2.155564 3.378680 2.170273 0.000000 6 H 2.154884 1.089713 3.793476 3.395941 2.509868 7 H 3.395930 3.793445 1.089707 2.154875 4.290045 8 H 2.170267 3.378672 2.155553 1.085450 2.491223 9 C 2.911834 2.541160 1.507003 2.508869 3.992885 10 H 3.489437 3.272651 2.123000 2.989925 4.507704 11 H 3.843677 3.311115 2.157591 3.388558 4.926795 12 C 2.508862 1.507012 2.541143 2.911819 3.479188 13 H 2.989849 2.122991 3.272585 3.489366 3.825124 14 H 3.388582 2.157606 3.311145 3.843694 4.299960 15 C 4.565188 3.737830 3.737925 4.565203 5.431875 16 C 2.680793 2.180576 2.919384 3.025301 3.326685 17 C 3.025325 2.919326 2.180766 2.680867 3.810664 18 H 5.517809 4.715876 4.715976 5.517824 6.310813 19 H 2.686956 2.355527 3.644698 3.354937 2.982686 20 H 3.354924 3.644614 2.355624 2.686972 3.998515 21 H 4.805443 3.837609 3.837670 4.805449 5.761199 22 O 4.194484 3.788121 2.831520 3.780138 5.089568 23 O 3.780135 2.831422 3.788224 4.194512 4.483009 6 7 8 9 10 6 H 0.000000 7 H 4.859096 0.000000 8 H 4.290050 2.509861 0.000000 9 C 3.510265 2.198951 3.479204 0.000000 10 H 4.215569 2.584255 3.825228 1.110831 0.000000 11 H 4.168418 2.468682 4.299939 1.108212 1.769265 12 C 2.198942 3.510248 3.992877 1.540726 2.179737 13 H 2.584180 4.215545 4.507646 2.179730 2.282881 14 H 2.468707 4.168423 4.926812 2.192081 2.903500 15 C 4.110786 4.110809 5.431875 3.337801 4.356616 16 C 2.556046 3.642888 3.810630 3.146930 4.227875 17 C 3.642901 2.556124 3.326724 2.786993 3.835402 18 H 4.973197 4.973219 6.310810 4.413476 5.416758 19 H 2.391966 4.421952 3.998496 3.997740 5.019573 20 H 4.421954 2.391960 2.982677 3.405280 4.324065 21 H 4.233011 4.233016 5.761196 3.021276 3.885972 22 O 4.460639 2.927810 4.482996 2.929074 3.930902 23 O 2.927790 4.460664 5.089580 3.488634 4.557716 11 12 13 14 15 11 H 0.000000 12 C 2.192076 0.000000 13 H 2.903539 1.110831 0.000000 14 H 2.321682 1.108211 1.769266 0.000000 15 C 2.746763 3.337770 4.356608 2.746763 0.000000 16 C 3.330233 2.786887 3.835271 2.805627 2.303508 17 C 2.805663 3.146954 4.227894 3.330291 2.303503 18 H 3.745267 4.413446 5.416752 3.745270 1.098140 19 H 4.331158 3.405262 4.324008 3.485701 3.235179 20 H 3.485655 3.997707 5.019525 4.331171 3.235183 21 H 2.270560 3.021258 3.885995 2.270560 1.097492 22 O 2.393878 3.488600 4.557700 3.337961 1.453019 23 O 3.337957 2.929042 3.930866 2.393890 1.453010 16 17 18 19 20 16 C 0.000000 17 C 1.386495 0.000000 18 H 3.024781 3.024753 0.000000 19 H 1.073353 2.258066 3.795555 0.000000 20 H 2.258105 1.073342 3.795559 2.846658 0.000000 21 H 2.998170 2.998182 1.861331 3.956984 3.956973 22 O 2.285126 1.410742 2.077375 3.298797 2.060879 23 O 1.410761 2.285129 2.077370 2.060903 3.298825 21 22 23 21 H 0.000000 22 O 2.082951 0.000000 23 O 2.082951 2.330763 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): 1.8962325 1.0946187 1.0204756 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 383.2023651147 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.037071 0.000001 0.036929 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) = -0.643980396688E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=9.17D-08 Max=1.22D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581111 -0.002804483 0.001074799 2 6 -0.010272068 -0.003161754 0.005031778 3 6 -0.010263434 0.003163087 0.005024219 4 6 0.000577943 0.002803504 0.001072372 5 1 0.000441187 0.000172333 -0.000420523 6 1 -0.000150257 -0.000057544 0.000151687 7 1 -0.000154097 0.000060495 0.000155538 8 1 0.000440394 -0.000172166 -0.000419745 9 6 0.000099527 -0.000042221 -0.000515296 10 1 0.000171835 -0.000070161 0.000181629 11 1 0.000033262 0.000034406 -0.000281446 12 6 0.000097360 0.000041126 -0.000514182 13 1 0.000172178 0.000069952 0.000182591 14 1 0.000032963 -0.000033924 -0.000282127 15 6 0.000790742 0.000001377 0.000480647 16 6 0.009031729 0.002892495 -0.007089687 17 6 0.009024530 -0.002895740 -0.007075903 18 1 0.000051579 -0.000000197 0.000034034 19 1 -0.000740816 -0.000111327 0.000969870 20 1 -0.000744040 0.000110262 0.000967061 21 1 0.000029151 0.000000158 0.000027572 22 8 0.000378205 0.000285910 0.000623498 23 8 0.000371018 -0.000285587 0.000621615 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272068 RMS 0.002916851 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 = 0.000020146 at pt 18 Maximum DWI gradient std dev = 0.028851582 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.25765 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039671 -0.713534 -0.678491 2 6 0 -1.146684 -1.363245 0.134561 3 6 0 -1.146801 1.363251 0.134521 4 6 0 -2.039710 0.713439 -0.678528 5 1 0 -2.622278 -1.243119 -1.425661 6 1 0 -0.958312 -2.431558 0.032171 7 1 0 -0.958456 2.431559 0.032051 8 1 0 -2.622324 1.242949 -1.425746 9 6 0 -0.722190 0.770354 1.452388 10 1 0 -1.435698 1.140224 2.220144 11 1 0 0.270329 1.161344 1.751673 12 6 0 -0.722153 -0.770262 1.452421 13 1 0 -1.435689 -1.140130 2.220153 14 1 0 0.270366 -1.161194 1.751778 15 6 0 2.343998 0.000039 0.379904 16 6 0 0.636600 -0.688000 -0.997620 17 6 0 0.636616 0.687926 -0.997705 18 1 0 3.385819 0.000037 0.032925 19 1 0 0.318229 -1.429049 -1.704545 20 1 0 0.318161 1.428925 -1.704638 21 1 0 2.199755 0.000089 1.467791 22 8 0 1.678507 1.165760 -0.177948 23 8 0 1.678537 -1.165741 -0.177848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371352 0.000000 3 C 2.402341 2.726496 0.000000 4 C 1.426973 2.402337 1.371346 0.000000 5 H 1.085427 2.150837 3.377035 2.173870 0.000000 6 H 2.150811 1.089616 3.800866 3.400812 2.511263 7 H 3.400810 3.800852 1.089613 2.150807 4.289113 8 H 2.173867 3.377028 2.150831 1.085429 2.486068 9 C 2.911757 2.543444 1.506186 2.505973 3.993441 10 H 3.493321 3.271168 2.117316 2.991534 4.514442 11 H 3.841480 3.316101 2.159678 3.382717 4.923827 12 C 2.505965 1.506190 2.543436 2.911746 3.481009 13 H 2.991475 2.117309 3.271122 3.493266 3.835435 14 H 3.382733 2.159686 3.316129 3.841495 4.297699 15 C 4.565736 3.755476 3.755561 4.565754 5.428573 16 C 2.695353 2.217633 2.944468 3.037842 3.333416 17 C 3.037845 2.944399 2.217786 2.695411 3.812148 18 H 5.518264 4.734179 4.734271 5.518285 6.306357 19 H 2.669165 2.352151 3.650399 3.347064 2.959549 20 H 3.347010 3.650292 2.352218 2.669153 3.982942 21 H 4.805052 3.851601 3.851656 4.805061 5.759308 22 O 4.196087 3.804633 2.849387 3.778930 5.084903 23 O 3.778916 2.849295 3.804722 4.196112 4.478843 6 7 8 9 10 6 H 0.000000 7 H 4.863118 0.000000 8 H 4.289109 2.511260 0.000000 9 C 3.510700 2.198359 3.481022 0.000000 10 H 4.215775 2.585161 3.835511 1.111461 0.000000 11 H 4.168357 2.465859 4.297685 1.107944 1.769304 12 C 2.198360 3.510691 3.993433 1.540616 2.179106 13 H 2.585139 4.215745 4.514394 2.179103 2.280354 14 H 2.465872 4.168374 4.923842 2.192186 2.902851 15 C 4.115682 4.115762 5.428587 3.338431 4.355756 16 C 2.577637 3.651859 3.812144 3.158425 4.241560 17 C 3.651797 2.577771 3.333460 2.802874 3.854038 18 H 4.978366 4.978456 6.306372 4.414069 5.415808 19 H 2.377133 4.421536 3.982982 3.985733 5.008054 20 H 4.421449 2.377207 2.959530 3.388637 4.308513 21 H 4.236425 4.236471 5.759314 3.021806 3.883614 22 O 4.465161 2.932562 4.478851 2.928769 3.930619 23 O 2.932469 4.465239 5.084923 3.488499 4.557006 11 12 13 14 15 11 H 0.000000 12 C 2.192185 0.000000 13 H 2.902887 1.111462 0.000000 14 H 2.322539 1.107943 1.769305 0.000000 15 C 2.744173 3.338404 4.355747 2.744167 0.000000 16 C 3.333593 2.802799 3.853942 2.813758 2.299169 17 C 2.813783 3.158431 4.241562 3.333623 2.299163 18 H 3.742861 4.414042 5.415799 3.742855 1.098082 19 H 4.319476 3.388632 4.308475 3.467017 3.238975 20 H 3.466984 3.985687 5.007995 4.319469 3.238989 21 H 2.269755 3.021792 3.883632 2.269752 1.097408 22 O 2.388812 3.488475 4.556998 3.334880 1.453610 23 O 3.334881 2.928736 3.930581 2.388812 1.453606 16 17 18 19 20 16 C 0.000000 17 C 1.375926 0.000000 18 H 3.015563 3.015545 0.000000 19 H 1.072500 2.254457 3.804103 0.000000 20 H 2.254473 1.072495 3.804126 2.857973 0.000000 21 H 2.999195 2.999199 1.861608 3.955539 3.955537 22 O 2.279004 1.409207 2.078050 3.303617 2.061694 23 O 1.409218 2.279002 2.078046 2.061692 3.303635 21 22 23 21 H 0.000000 22 O 2.083013 0.000000 23 O 2.083016 2.331502 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): 1.8911031 1.0906995 1.0171193 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 382.9627049100 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000119 0.000000 0.000184 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) = -0.888569879766E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-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 0.000609473 -0.003794780 0.001495594 2 6 -0.015974236 -0.005028558 0.008036250 3 6 -0.015969341 0.005027408 0.008032032 4 6 0.000608410 0.003795412 0.001496083 5 1 0.000636577 0.000238730 -0.000660109 6 1 -0.000411299 -0.000190221 0.000338158 7 1 -0.000412131 0.000190810 0.000338604 8 1 0.000636005 -0.000238610 -0.000659712 9 6 -0.000122762 -0.000017204 -0.000604481 10 1 0.000336841 -0.000125867 0.000385319 11 1 0.000076274 0.000038418 -0.000502314 12 6 -0.000123572 0.000017103 -0.000602865 13 1 0.000337072 0.000125823 0.000385804 14 1 0.000076334 -0.000038452 -0.000502508 15 6 0.001363269 0.000000384 0.000799094 16 6 0.014179586 0.004021847 -0.011234471 17 6 0.014171710 -0.004022264 -0.011227195 18 1 0.000100956 -0.000000041 0.000057932 19 1 -0.001040887 -0.000272885 0.001236646 20 1 -0.001040968 0.000272659 0.001236725 21 1 0.000061237 -0.000000051 0.000048573 22 8 0.000951781 0.000487883 0.001053124 23 8 0.000949672 -0.000487542 0.001053717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015974236 RMS 0.004547741 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 = 0.000016909 at pt 45 Maximum DWI gradient std dev = 0.018650441 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51526 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039108 -0.717273 -0.676982 2 6 0 -1.162872 -1.368280 0.142659 3 6 0 -1.162984 1.368286 0.142615 4 6 0 -2.039147 0.717178 -0.677018 5 1 0 -2.615097 -1.240572 -1.433706 6 1 0 -0.964448 -2.434345 0.036845 7 1 0 -0.964599 2.434349 0.036729 8 1 0 -2.615147 1.240403 -1.433787 9 6 0 -0.722456 0.770354 1.451898 10 1 0 -1.431297 1.138694 2.225487 11 1 0 0.271487 1.161690 1.745323 12 6 0 -0.722419 -0.770262 1.451932 13 1 0 -1.431286 -1.138599 2.225501 14 1 0 0.271525 -1.161540 1.745426 15 6 0 2.345430 0.000039 0.380722 16 6 0 0.650993 -0.683894 -1.008961 17 6 0 0.651002 0.683821 -1.009040 18 1 0 3.387175 0.000037 0.033658 19 1 0 0.306019 -1.433985 -1.692348 20 1 0 0.305951 1.433859 -1.692441 21 1 0 2.200577 0.000088 1.468432 22 8 0 1.679379 1.166141 -0.177123 23 8 0 1.679408 -1.166122 -0.177023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365069 0.000000 3 C 2.406010 2.736566 0.000000 4 C 1.434450 2.406006 1.365065 0.000000 5 H 1.085466 2.147136 3.376323 2.176484 0.000000 6 H 2.147738 1.089524 3.809279 3.405389 2.512420 7 H 3.405389 3.809268 1.089522 2.147735 4.288516 8 H 2.176481 3.376317 2.147131 1.085467 2.480976 9 C 2.911827 2.545943 1.505261 2.503755 3.994074 10 H 3.498339 3.270343 2.112596 2.995279 4.522387 11 H 3.838869 3.320642 2.160802 3.377034 4.920311 12 C 2.503747 1.505264 2.545937 2.911817 3.482862 13 H 2.995225 2.112588 3.270302 3.498289 3.847285 14 H 3.377049 2.160809 3.320669 3.838883 4.294847 15 C 4.566996 3.773216 3.773297 4.567014 5.425688 16 C 2.710713 2.254932 2.971209 3.051236 3.340305 17 C 3.051232 2.971139 2.255071 2.710766 3.814581 18 H 5.519428 4.752589 4.752676 5.519449 6.302343 19 H 2.654104 2.351428 3.657565 3.340390 2.938915 20 H 3.340333 3.657461 2.351489 2.654091 3.968885 21 H 4.805448 3.865604 3.865656 4.805459 5.757808 22 O 4.198125 3.821511 2.867425 3.778743 5.080728 23 O 3.778728 2.867337 3.821594 4.198150 4.475217 6 7 8 9 10 6 H 0.000000 7 H 4.868694 0.000000 8 H 4.288512 2.512416 0.000000 9 C 3.511557 2.197776 3.482873 0.000000 10 H 4.216006 2.585961 3.847354 1.112012 0.000000 11 H 4.168681 2.463101 4.294833 1.107775 1.769339 12 C 2.197776 3.511550 3.994066 1.540616 2.178304 13 H 2.585945 4.215979 4.522341 2.178303 2.277293 14 H 2.463110 4.168701 4.920325 2.192343 2.901920 15 C 4.123079 4.123165 5.425705 3.339570 4.354694 16 C 2.601430 3.664293 3.814586 3.171282 4.256691 17 C 3.664221 2.601566 3.340347 2.819590 3.873634 18 H 4.986266 4.986363 6.302362 4.415185 5.414640 19 H 2.367471 4.423594 3.968932 3.975318 4.998638 20 H 4.423499 2.367552 2.938901 3.374126 4.295965 21 H 4.241850 4.241902 5.757816 3.022863 3.880730 22 O 4.472036 2.940188 4.475229 2.929022 3.930598 23 O 2.940086 4.472119 5.080750 3.488878 4.556393 11 12 13 14 15 11 H 0.000000 12 C 2.192343 0.000000 13 H 2.901954 1.112013 0.000000 14 H 2.323230 1.107774 1.769339 0.000000 15 C 2.740950 3.339545 4.354686 2.740943 0.000000 16 C 3.337108 2.819524 3.873550 2.821133 2.295670 17 C 2.821153 3.171281 4.256688 3.337131 2.295666 18 H 3.739886 4.415159 5.414631 3.739878 1.098037 19 H 4.307703 3.374124 4.295932 3.448726 3.242413 20 H 3.448693 3.975270 4.998580 4.307692 3.242424 21 H 2.268782 3.022850 3.880746 2.268777 1.097313 22 O 2.382851 3.488856 4.556387 3.331118 1.454169 23 O 3.331120 2.928989 3.930559 2.382849 1.454165 16 17 18 19 20 16 C 0.000000 17 C 1.367715 0.000000 18 H 3.006910 3.006896 0.000000 19 H 1.071756 2.251894 3.811697 0.000000 20 H 2.251905 1.071752 3.811719 2.867844 0.000000 21 H 3.001086 3.001090 1.861878 3.954295 3.954291 22 O 2.274239 1.407934 2.078652 3.307972 2.062563 23 O 1.407942 2.274238 2.078649 2.062561 3.307986 21 22 23 21 H 0.000000 22 O 2.083069 0.000000 23 O 2.083071 2.332262 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): 1.8852099 1.0863039 1.0134111 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 382.6730220637 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000105 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) = -0.120655261013E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177163 -0.003600810 0.001364007 2 6 -0.018435991 -0.006099092 0.009783152 3 6 -0.018430801 0.006097795 0.009779012 4 6 0.000176147 0.003601316 0.001364391 5 1 0.000696215 0.000259707 -0.000747890 6 1 -0.000745384 -0.000312311 0.000542951 7 1 -0.000745933 0.000312521 0.000543233 8 1 0.000695792 -0.000259602 -0.000747470 9 6 -0.000541635 0.000043710 -0.000437653 10 1 0.000490325 -0.000167793 0.000583309 11 1 0.000110727 0.000029148 -0.000687637 12 6 -0.000542213 -0.000043852 -0.000436295 13 1 0.000490531 0.000167934 0.000583745 14 1 0.000110803 -0.000029177 -0.000687800 15 6 0.001788814 0.000000463 0.001012276 16 6 0.016640200 0.003579677 -0.013495753 17 6 0.016632873 -0.003579756 -0.013489154 18 1 0.000140209 -0.000000011 0.000076619 19 1 -0.000993792 -0.000300251 0.001202539 20 1 -0.000993771 0.000300100 0.001202537 21 1 0.000091631 -0.000000048 0.000064618 22 8 0.001594871 0.000574854 0.001313500 23 8 0.001593221 -0.000574521 0.001313765 ------------------------------------------------------------------- Cartesian Forces: Max 0.018435991 RMS 0.005308017 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 = 0.000011134 at pt 45 Maximum DWI gradient std dev = 0.010322222 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.77288 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039043 -0.720224 -0.675844 2 6 0 -1.178854 -1.373523 0.151151 3 6 0 -1.178962 1.373527 0.151103 4 6 0 -2.039083 0.720129 -0.675880 5 1 0 -2.608333 -1.238140 -1.441412 6 1 0 -0.973476 -2.437947 0.043134 7 1 0 -0.973630 2.437952 0.043020 8 1 0 -2.608387 1.237971 -1.441488 9 6 0 -0.723084 0.770407 1.451646 10 1 0 -1.425868 1.136986 2.232219 11 1 0 0.272840 1.161885 1.737837 12 6 0 -0.723049 -0.770315 1.451681 13 1 0 -1.425855 -1.136890 2.232237 14 1 0 0.272878 -1.161736 1.737939 15 6 0 2.347050 0.000040 0.381616 16 6 0 0.665457 -0.680863 -1.020681 17 6 0 0.665460 0.680790 -1.020754 18 1 0 3.388756 0.000037 0.034509 19 1 0 0.296419 -1.438127 -1.682177 20 1 0 0.296352 1.437999 -1.682269 21 1 0 2.201608 0.000088 1.469148 22 8 0 1.680574 1.166512 -0.176257 23 8 0 1.680601 -1.166493 -0.176157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360385 0.000000 3 C 2.409850 2.747050 0.000000 4 C 1.440353 2.409845 1.360382 0.000000 5 H 1.085551 2.144293 3.376390 2.178279 0.000000 6 H 2.145445 1.089424 3.818536 3.409684 2.513199 7 H 3.409684 3.818527 1.089423 2.145442 4.288291 8 H 2.178277 3.376384 2.144290 1.085552 2.476111 9 C 2.912034 2.548617 1.504324 2.502149 3.994772 10 H 3.504574 3.270247 2.109018 3.001139 4.531556 11 H 3.835752 3.324647 2.161075 3.371374 4.916187 12 C 2.502142 1.504326 2.548612 2.912025 3.484701 13 H 3.001091 2.109010 3.270209 3.504527 3.860596 14 H 3.371388 2.161082 3.324672 3.835766 4.291326 15 C 4.568897 3.791014 3.791090 4.568916 5.423315 16 C 2.726680 2.292258 2.999246 3.065323 3.347428 17 C 3.065312 2.999176 2.292384 2.726727 3.817979 18 H 5.521266 4.771093 4.771175 5.521288 6.298928 19 H 2.642438 2.354081 3.666478 3.335458 2.921566 20 H 3.335399 3.666376 2.354137 2.642426 3.956883 21 H 4.806554 3.879619 3.879669 4.806565 5.756744 22 O 4.200585 3.838659 2.885648 3.779514 5.077173 23 O 3.779497 2.885563 3.838737 4.200610 4.472243 6 7 8 9 10 6 H 0.000000 7 H 4.875899 0.000000 8 H 4.288287 2.513195 0.000000 9 C 3.512853 2.197205 3.484711 0.000000 10 H 4.216265 2.586431 3.860657 1.112465 0.000000 11 H 4.169426 2.460577 4.291313 1.107712 1.769362 12 C 2.197206 3.512848 3.994765 1.540722 2.177382 13 H 2.586420 4.216239 4.531512 2.177381 2.273875 14 H 2.460584 4.169447 4.916201 2.192505 2.900719 15 C 4.133309 4.133399 5.423333 3.341281 4.353423 16 C 2.627764 3.680363 3.817991 3.185378 4.273122 17 C 3.680283 2.627899 3.347468 2.837050 3.894047 18 H 4.997289 4.997391 6.298950 4.416897 5.413242 19 H 2.364100 4.428693 3.956934 3.967097 4.991991 20 H 4.428593 2.364188 2.921557 3.362493 4.287175 21 H 4.249551 4.249607 5.756754 3.024487 3.877293 22 O 4.481544 2.951176 4.472259 2.929939 3.930854 23 O 2.951069 4.481630 5.077197 3.489847 4.555924 11 12 13 14 15 11 H 0.000000 12 C 2.192505 0.000000 13 H 2.900751 1.112466 0.000000 14 H 2.323621 1.107711 1.769362 0.000000 15 C 2.737074 3.341257 4.353415 2.737065 0.000000 16 C 3.340553 2.836992 3.893972 2.827603 2.292994 17 C 2.827620 3.185373 4.273115 3.340570 2.292991 18 H 3.736329 4.416872 5.413232 3.736319 1.098013 19 H 4.296175 3.362493 4.287145 3.431347 3.245405 20 H 3.431315 3.967049 4.991934 4.296161 3.245414 21 H 2.267623 3.024474 3.877307 2.267616 1.097215 22 O 2.376025 3.489826 4.555920 3.326634 1.454672 23 O 3.326637 2.929906 3.930815 2.376020 1.454670 16 17 18 19 20 16 C 0.000000 17 C 1.361653 0.000000 18 H 2.998901 2.998891 0.000000 19 H 1.071081 2.250218 3.818098 0.000000 20 H 2.250226 1.071078 3.818118 2.876126 0.000000 21 H 3.003782 3.003785 1.862125 3.953361 3.953356 22 O 2.270751 1.406968 2.079176 3.311771 2.063455 23 O 1.406974 2.270751 2.079174 2.063454 3.311782 21 22 23 21 H 0.000000 22 O 2.083118 0.000000 23 O 2.083120 2.333006 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): 1.8786579 1.0814473 1.0093847 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 382.3352984716 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.155461984790E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-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 -0.000276659 -0.002984967 0.001090127 2 6 -0.019089103 -0.006444570 0.010523669 3 6 -0.019084197 0.006443091 0.010519759 4 6 -0.000277429 0.002985418 0.001090546 5 1 0.000676286 0.000252771 -0.000740710 6 1 -0.001075250 -0.000410413 0.000728558 7 1 -0.001075558 0.000410529 0.000728684 8 1 0.000675926 -0.000252659 -0.000740333 9 6 -0.001005956 0.000106285 -0.000141876 10 1 0.000617040 -0.000186022 0.000739786 11 1 0.000131690 0.000010394 -0.000827715 12 6 -0.001006504 -0.000106379 -0.000140606 13 1 0.000617224 0.000186194 0.000740199 14 1 0.000131760 -0.000010430 -0.000827864 15 6 0.002083839 0.000000456 0.001133741 16 6 0.017430936 0.002738543 -0.014425142 17 6 0.017424466 -0.002738559 -0.014419309 18 1 0.000170959 0.000000011 0.000094117 19 1 -0.000772323 -0.000268708 0.001000201 20 1 -0.000772238 0.000268630 0.001000169 21 1 0.000115648 -0.000000046 0.000074960 22 8 0.002180328 0.000567193 0.001399510 23 8 0.002179116 -0.000566761 0.001399527 ------------------------------------------------------------------- Cartesian Forces: Max 0.019089103 RMS 0.005551104 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 = 0.000006714 at pt 34 Maximum DWI gradient std dev = 0.007204176 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03052 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039351 -0.722529 -0.674987 2 6 0 -1.194652 -1.378777 0.159863 3 6 0 -1.194756 1.378780 0.159812 4 6 0 -2.039391 0.722435 -0.675022 5 1 0 -2.602079 -1.235864 -1.448619 6 1 0 -0.985441 -2.442270 0.051013 7 1 0 -0.985598 2.442276 0.050900 8 1 0 -2.602136 1.235697 -1.448693 9 6 0 -0.724082 0.770504 1.451658 10 1 0 -1.419457 1.135248 2.240175 11 1 0 0.274334 1.161889 1.729286 12 6 0 -0.724047 -0.770412 1.451694 13 1 0 -1.419442 -1.135150 2.240197 14 1 0 0.274373 -1.161740 1.729386 15 6 0 2.348851 0.000040 0.382570 16 6 0 0.679909 -0.678665 -1.032631 17 6 0 0.679907 0.678592 -1.032700 18 1 0 3.390572 0.000037 0.035519 19 1 0 0.289631 -1.441485 -1.674296 20 1 0 0.289565 1.441356 -1.674388 21 1 0 2.202821 0.000087 1.469926 22 8 0 1.682082 1.166850 -0.175397 23 8 0 1.682110 -1.166830 -0.175297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356890 0.000000 3 C 2.413655 2.757557 0.000000 4 C 1.444964 2.413651 1.356888 0.000000 5 H 1.085672 2.142076 3.376977 2.179451 0.000000 6 H 2.143668 1.089328 3.828325 3.413693 2.513530 7 H 3.413693 3.828319 1.089327 2.143664 4.288390 8 H 2.179449 3.376972 2.142074 1.085673 2.471561 9 C 2.912336 2.551388 1.503463 2.501024 3.995497 10 H 3.511947 3.270865 2.106587 3.008838 4.541803 11 H 3.832061 3.328061 2.160675 3.365582 4.911421 12 C 2.501018 1.503464 2.551383 2.912327 3.486470 13 H 3.008794 2.106579 3.270830 3.511903 3.875067 14 H 3.365595 2.160681 3.328084 3.832075 4.287096 15 C 4.571307 3.808825 3.808897 4.571326 5.421478 16 C 2.743029 2.329416 3.028097 3.079864 3.354843 17 C 3.079848 3.028027 2.329530 2.743072 3.822247 18 H 5.523675 4.789663 4.789741 5.523698 6.296189 19 H 2.634326 2.360332 3.677126 3.332484 2.907783 20 H 3.332424 3.677027 2.360385 2.634316 3.947162 21 H 4.808206 3.893630 3.893677 4.808217 5.756088 22 O 4.203381 3.855933 2.904046 3.781071 5.074266 23 O 3.781053 2.903965 3.856007 4.203406 4.469943 6 7 8 9 10 6 H 0.000000 7 H 4.884546 0.000000 8 H 4.288387 2.513525 0.000000 9 C 3.514546 2.196665 3.486478 0.000000 10 H 4.216566 2.586403 3.875121 1.112808 0.000000 11 H 4.170562 2.458414 4.287083 1.107742 1.769362 12 C 2.196666 3.514542 3.995490 1.540916 2.176428 13 H 2.586397 4.216541 4.541761 2.176427 2.270398 14 H 2.458419 4.170584 4.911435 2.192626 2.899330 15 C 4.146361 4.146452 5.421498 3.343573 4.351957 16 C 2.656685 3.699760 3.822266 3.200465 4.290556 17 C 3.699675 2.656817 3.354881 2.855113 3.915044 18 H 5.011446 5.011550 6.296213 4.419214 5.411616 19 H 2.367291 4.436903 3.947217 3.961325 4.988348 20 H 4.436801 2.367382 2.907778 3.354056 4.282319 21 H 4.259511 4.259570 5.756100 3.026654 3.873341 22 O 4.493627 2.965542 4.469961 2.931557 3.931352 23 O 2.965432 4.493715 5.074292 3.491419 4.555632 11 12 13 14 15 11 H 0.000000 12 C 2.192626 0.000000 13 H 2.899360 1.112809 0.000000 14 H 2.323628 1.107742 1.769362 0.000000 15 C 2.732610 3.343549 4.351949 2.732600 0.000000 16 C 3.343698 2.855063 3.914979 2.833118 2.291026 17 C 2.833131 3.200455 4.290545 3.343710 2.291024 18 H 3.732250 4.419189 5.411607 3.732239 1.098011 19 H 4.285109 3.354057 4.282292 3.415192 3.247934 20 H 3.415162 3.961278 4.988293 4.285092 3.247942 21 H 2.266299 3.026641 3.873354 2.266291 1.097118 22 O 2.368459 3.491399 4.555628 3.321472 1.455112 23 O 3.321476 2.931525 3.931315 2.368452 1.455110 16 17 18 19 20 16 C 0.000000 17 C 1.357257 0.000000 18 H 2.991534 2.991527 0.000000 19 H 1.070488 2.249153 3.823256 0.000000 20 H 2.249158 1.070486 3.823275 2.882842 0.000000 21 H 3.007118 3.007120 1.862331 3.952791 3.952786 22 O 2.268287 1.406314 2.079633 3.314970 2.064323 23 O 1.406318 2.268288 2.079632 2.064323 3.314980 21 22 23 21 H 0.000000 22 O 2.083169 0.000000 23 O 2.083170 2.333680 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): 1.8716562 1.0761929 1.0051116 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 381.9583215017 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.190819460385E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=6.02D-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=5.12D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.36D-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 -0.000616593 -0.002321944 0.000824406 2 6 -0.018774625 -0.006274717 0.010588146 3 6 -0.018770156 0.006273248 0.010584579 4 6 -0.000617163 0.002322341 0.000824804 5 1 0.000613278 0.000230480 -0.000680137 6 1 -0.001358715 -0.000475334 0.000878600 7 1 -0.001358865 0.000475381 0.000878631 8 1 0.000612968 -0.000230368 -0.000679806 9 6 -0.001434721 0.000152179 0.000188757 10 1 0.000709625 -0.000180585 0.000841995 11 1 0.000138582 -0.000012433 -0.000922614 12 6 -0.001435278 -0.000152259 0.000189970 13 1 0.000709790 0.000180777 0.000842386 14 1 0.000138644 0.000012390 -0.000922753 15 6 0.002274357 0.000000421 0.001184306 16 6 0.017260993 0.001949450 -0.014474908 17 6 0.017255508 -0.001949503 -0.014469859 18 1 0.000194354 0.000000027 0.000111243 19 1 -0.000489619 -0.000214884 0.000732232 20 1 -0.000489520 0.000214847 0.000732189 21 1 0.000130886 -0.000000042 0.000080073 22 8 0.002653556 0.000487179 0.001333981 23 8 0.002652714 -0.000486652 0.001333777 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774625 RMS 0.005497191 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 = 0.000004026 at pt 34 Maximum DWI gradient std dev = 0.005230136 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28818 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039925 -0.724324 -0.674340 2 6 0 -1.210295 -1.383884 0.168671 3 6 0 -1.210395 1.383886 0.168617 4 6 0 -2.039966 0.724230 -0.674375 5 1 0 -2.596411 -1.233779 -1.455222 6 1 0 -1.000241 -2.447181 0.060403 7 1 0 -1.000399 2.447187 0.060290 8 1 0 -2.596471 1.233613 -1.455292 9 6 0 -0.725441 0.770631 1.451941 10 1 0 -1.412162 1.133627 2.249127 11 1 0 0.275900 1.161679 1.719775 12 6 0 -0.725406 -0.770540 1.451978 13 1 0 -1.412146 -1.133527 2.249153 14 1 0 0.275939 -1.161530 1.719874 15 6 0 2.350823 0.000040 0.383570 16 6 0 0.694304 -0.677080 -1.044672 17 6 0 0.694297 0.677006 -1.044737 18 1 0 3.392632 0.000037 0.036724 19 1 0 0.285656 -1.444119 -1.668784 20 1 0 0.285591 1.443989 -1.668876 21 1 0 2.204171 0.000087 1.470748 22 8 0 1.683891 1.167129 -0.174597 23 8 0 1.683918 -1.167109 -0.174497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354242 0.000000 3 C 2.417281 2.767771 0.000000 4 C 1.448554 2.417277 1.354241 0.000000 5 H 1.085817 2.140298 3.377878 2.180173 0.000000 6 H 2.142201 1.089240 3.838353 3.417422 2.513408 7 H 3.417423 3.838348 1.089239 2.142198 4.288769 8 H 2.180171 3.377873 2.140296 1.085817 2.467392 9 C 2.912701 2.554174 1.502725 2.500270 3.996221 10 H 3.520330 3.272142 2.105199 3.018046 4.552939 11 H 3.827772 3.330854 2.159755 3.359546 4.906016 12 C 2.500265 1.502726 2.554170 2.912693 3.488131 13 H 3.018007 2.105191 3.272110 3.520289 3.890363 14 H 3.359559 2.159761 3.330876 3.827785 4.282155 15 C 4.574117 3.826616 3.826684 4.574137 5.420202 16 C 2.759599 2.366277 3.057373 3.094676 3.362628 17 C 3.094655 3.057303 2.366381 2.759637 3.827317 18 H 5.526571 4.808283 4.808357 5.526594 6.294191 19 H 2.629705 2.370176 3.689421 3.331532 2.897613 20 H 3.331473 3.689325 2.370225 2.629696 3.939800 21 H 4.810252 3.907602 3.907647 4.810263 5.755806 22 O 4.206441 3.873217 2.922614 3.783259 5.072016 23 O 3.783240 2.922537 3.873287 4.206466 4.468324 6 7 8 9 10 6 H 0.000000 7 H 4.894368 0.000000 8 H 4.288767 2.513403 0.000000 9 C 3.516562 2.196164 3.488138 0.000000 10 H 4.216915 2.585729 3.890411 1.113039 0.000000 11 H 4.172040 2.456697 4.282142 1.107852 1.769337 12 C 2.196165 3.516559 3.996214 1.541171 2.175530 13 H 2.585726 4.216891 4.552899 2.175529 2.267154 14 H 2.456700 4.172062 4.906030 2.192669 2.897851 15 C 4.162086 4.162178 5.420224 3.346435 4.350331 16 C 2.688109 3.722096 3.827342 3.216305 4.308708 17 C 3.722007 2.688237 3.362666 2.873643 3.936396 18 H 5.028595 5.028699 6.294217 4.422124 5.409787 19 H 2.376921 4.448134 3.939858 3.958075 4.987723 20 H 4.448030 2.377013 2.897612 3.348895 4.281289 21 H 4.271586 4.271646 5.755819 3.029310 3.868934 22 O 4.508106 2.983142 4.468344 2.933891 3.932061 23 O 2.983030 4.508194 5.072043 3.493586 4.555551 11 12 13 14 15 11 H 0.000000 12 C 2.192669 0.000000 13 H 2.897880 1.113040 0.000000 14 H 2.323209 1.107851 1.769337 0.000000 15 C 2.727665 3.346413 4.350323 2.727654 0.000000 16 C 3.346380 2.873599 3.936338 2.837681 2.289634 17 C 2.837691 3.216292 4.308694 3.346388 2.289634 18 H 3.727746 4.422100 5.409778 3.727735 1.098029 19 H 4.274647 3.348897 4.281265 3.400434 3.250026 20 H 3.400405 3.958028 4.987670 4.274629 3.250032 21 H 2.264849 3.029297 3.868946 2.264839 1.097024 22 O 2.360321 3.493568 4.555549 3.315720 1.455487 23 O 3.315725 2.933859 3.932024 2.360312 1.455486 16 17 18 19 20 16 C 0.000000 17 C 1.354086 0.000000 18 H 2.984775 2.984770 0.000000 19 H 1.069980 2.248465 3.827224 0.000000 20 H 2.248469 1.069979 3.827241 2.888108 0.000000 21 H 3.010912 3.010913 1.862489 3.952605 3.952599 22 O 2.266587 1.405937 2.080037 3.317570 2.065131 23 O 1.405941 2.266589 2.080036 2.065131 3.317578 21 22 23 21 H 0.000000 22 O 2.083227 0.000000 23 O 2.083228 2.334237 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): 1.8644001 1.0706026 1.0006522 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 381.5509668186 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.225365128784E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830705 -0.001750291 0.000605851 2 6 -0.017954585 -0.005785687 0.010242705 3 6 -0.017950624 0.005784326 0.010239542 4 6 -0.000831124 0.001750641 0.000606189 5 1 0.000529983 0.000200755 -0.000594560 6 1 -0.001575762 -0.000506635 0.000987608 7 1 -0.001575801 0.000506634 0.000987576 8 1 0.000529716 -0.000200650 -0.000594277 9 6 -0.001790962 0.000175787 0.000497797 10 1 0.000766435 -0.000157414 0.000891296 11 1 0.000132506 -0.000034982 -0.000975992 12 6 -0.001791535 -0.000175869 0.000498957 13 1 0.000766582 0.000157615 0.000891659 14 1 0.000132556 0.000034931 -0.000976119 15 6 0.002383871 0.000000374 0.001182672 16 6 0.016564309 0.001342282 -0.013963981 17 6 0.016559809 -0.001342399 -0.013959718 18 1 0.000211375 0.000000037 0.000127767 19 1 -0.000212568 -0.000159432 0.000460775 20 1 -0.000212477 0.000159417 0.000460734 21 1 0.000136625 -0.000000038 0.000080673 22 8 0.003006451 0.000362325 0.001151621 23 8 0.003005925 -0.000361728 0.001151225 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954585 RMS 0.005276193 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 = 0.000002423 at pt 34 Maximum DWI gradient std dev = 0.003937229 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54585 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040690 -0.725723 -0.673853 2 6 0 -1.225806 -1.388728 0.177495 3 6 0 -1.225903 1.388729 0.177438 4 6 0 -2.040731 0.725630 -0.673888 5 1 0 -2.591377 -1.231906 -1.461163 6 1 0 -1.017665 -2.452522 0.071185 7 1 0 -1.017823 2.452528 0.071071 8 1 0 -2.591440 1.231741 -1.461230 9 6 0 -0.727148 0.770774 1.452488 10 1 0 -1.404125 1.132241 2.258826 11 1 0 0.277455 1.161253 1.709440 12 6 0 -0.727113 -0.770683 1.452526 13 1 0 -1.404108 -1.132139 2.258856 14 1 0 0.277495 -1.161105 1.709538 15 6 0 2.352960 0.000041 0.384601 16 6 0 0.708615 -0.675931 -1.056683 17 6 0 0.708605 0.675858 -1.056744 18 1 0 3.394938 0.000038 0.038156 19 1 0 0.284337 -1.446118 -1.665572 20 1 0 0.284273 1.445988 -1.665664 21 1 0 2.205598 0.000087 1.471593 22 8 0 1.685986 1.167330 -0.173907 23 8 0 1.686012 -1.167310 -0.173808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352185 0.000000 3 C 2.420637 2.777458 0.000000 4 C 1.451353 2.420633 1.352184 0.000000 5 H 1.085972 2.138826 3.378944 2.180587 0.000000 6 H 2.140910 1.089165 3.848358 3.420884 2.512879 7 H 3.420884 3.848355 1.089165 2.140907 4.289390 8 H 2.180585 3.378940 2.138824 1.085972 2.463647 9 C 2.913112 2.556896 1.502124 2.499803 3.996929 10 H 3.529568 3.273992 2.104691 3.028434 4.564764 11 H 3.822899 3.333025 2.158439 3.353208 4.900013 12 C 2.499798 1.502125 2.556893 2.913105 3.489669 13 H 3.028398 2.104684 3.273963 3.529530 3.906162 14 H 3.353221 2.158444 3.333045 3.822912 4.276539 15 C 4.577251 3.844365 3.844429 4.577271 5.419503 16 C 2.776277 2.402761 3.086785 3.109632 3.370855 17 C 3.109607 3.086715 2.402856 2.776312 3.833145 18 H 5.529895 4.826941 4.827011 5.529918 6.292981 19 H 2.628350 2.383426 3.703224 3.332547 2.890917 20 H 3.332487 3.703133 2.383472 2.628342 3.934756 21 H 4.812557 3.921484 3.921526 4.812568 5.755852 22 O 4.209716 3.890431 2.941353 3.785961 5.070424 23 O 3.785942 2.941280 3.890496 4.209741 4.467384 6 7 8 9 10 6 H 0.000000 7 H 4.905050 0.000000 8 H 4.289388 2.512874 0.000000 9 C 3.518812 2.195701 3.489674 0.000000 10 H 4.217303 2.584311 3.906204 1.113166 0.000000 11 H 4.173798 2.455482 4.276526 1.108027 1.769287 12 C 2.195702 3.518810 3.996922 1.541457 2.174761 13 H 2.584309 4.217281 4.564726 2.174760 2.264380 14 H 2.455483 4.173820 4.900027 2.192610 2.896377 15 C 4.180241 4.180332 5.419527 3.349847 4.348596 16 C 2.721838 3.746956 3.833175 3.232694 4.327327 17 C 3.746864 2.721962 3.370892 2.892514 3.957893 18 H 5.048485 5.048589 6.293009 4.425602 5.407796 19 H 2.392568 4.462173 3.934815 3.957272 4.989963 20 H 4.462070 2.392661 2.890920 3.346903 4.283777 21 H 4.285541 4.285601 5.755866 3.032379 3.864145 22 O 4.524724 3.003720 4.467406 2.936942 3.932964 23 O 3.003608 4.524812 5.070453 3.496333 4.555720 11 12 13 14 15 11 H 0.000000 12 C 2.192610 0.000000 13 H 2.896404 1.113167 0.000000 14 H 2.322358 1.108026 1.769287 0.000000 15 C 2.722377 3.349826 4.348588 2.722365 0.000000 16 C 3.348519 2.892477 3.957843 2.841344 2.288692 17 C 2.841351 3.232677 4.327310 3.348523 2.288692 18 H 3.722944 4.425580 5.407787 3.722931 1.098062 19 H 4.264872 3.346905 4.283755 3.387129 3.251736 20 H 3.387101 3.957226 4.989912 4.264853 3.251741 21 H 2.263320 3.032367 3.864155 2.263309 1.096935 22 O 2.351807 3.496316 4.555719 3.309505 1.455799 23 O 3.309511 2.936911 3.932929 2.351797 1.455798 16 17 18 19 20 16 C 0.000000 17 C 1.351789 0.000000 18 H 2.978580 2.978577 0.000000 19 H 1.069553 2.247989 3.830129 0.000000 20 H 2.247992 1.069552 3.830145 2.892105 0.000000 21 H 3.014985 3.014987 1.862597 3.952790 3.952784 22 O 2.265427 1.405781 2.080399 3.319607 2.065862 23 O 1.405783 2.265429 2.080398 2.065862 3.319613 21 22 23 21 H 0.000000 22 O 2.083297 0.000000 23 O 2.083297 2.334640 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): 1.8570533 1.0647311 0.9960524 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 381.1210796831 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258354296877E-01 A.U. after 12 cycles NFock= 11 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=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948345 -0.001298747 0.000432690 2 6 -0.016882247 -0.005131385 0.009674828 3 6 -0.016878806 0.005130182 0.009672080 4 6 -0.000948648 0.001299056 0.000432943 5 1 0.000440923 0.000168579 -0.000502317 6 1 -0.001721213 -0.000507891 0.001056462 7 1 -0.001721176 0.000507858 0.001056390 8 1 0.000440695 -0.000168486 -0.000502082 9 6 -0.002064018 0.000178804 0.000757582 10 1 0.000789844 -0.000124703 0.000896302 11 1 0.000115648 -0.000054288 -0.000993244 12 6 -0.002064598 -0.000178895 0.000758673 13 1 0.000789972 0.000124903 0.000896631 14 1 0.000115684 0.000054229 -0.000993358 15 6 0.002431437 0.000000326 0.001143732 16 6 0.015594555 0.000912324 -0.013116013 17 6 0.015590977 -0.000912498 -0.013112516 18 1 0.000223045 0.000000043 0.000143262 19 1 0.000025896 -0.000111783 0.000219837 20 1 0.000025971 0.000111777 0.000219805 21 1 0.000133432 -0.000000034 0.000077712 22 8 0.003255616 0.000220710 0.000890582 23 8 0.003255357 -0.000220081 0.000890017 ------------------------------------------------------------------- Cartesian Forces: Max 0.016882247 RMS 0.004966150 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 = 0.000001449 at pt 34 Maximum DWI gradient std dev = 0.003088841 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80353 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041596 -0.726817 -0.673496 2 6 0 -1.241207 -1.393232 0.186293 3 6 0 -1.241301 1.393232 0.186234 4 6 0 -2.041637 0.726724 -0.673530 5 1 0 -2.586998 -1.230258 -1.466436 6 1 0 -1.037432 -2.458127 0.083214 7 1 0 -1.037589 2.458133 0.083099 8 1 0 -2.587063 1.230094 -1.466501 9 6 0 -0.729184 0.770920 1.453284 10 1 0 -1.395508 1.131161 2.269037 11 1 0 0.278911 1.160627 1.698433 12 6 0 -0.729150 -0.770828 1.453323 13 1 0 -1.395489 -1.131057 2.269071 14 1 0 0.278952 -1.160480 1.698530 15 6 0 2.355256 0.000041 0.385649 16 6 0 0.722833 -0.675092 -1.068566 17 6 0 0.722820 0.675018 -1.068624 18 1 0 3.397493 0.000038 0.039846 19 1 0 0.285427 -1.447589 -1.664480 20 1 0 0.285363 1.447459 -1.664573 21 1 0 2.207037 0.000086 1.472440 22 8 0 1.688360 1.167445 -0.173377 23 8 0 1.688386 -1.167425 -0.173278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350543 0.000000 3 C 2.423677 2.786463 0.000000 4 C 1.453541 2.423674 1.350542 0.000000 5 H 1.086127 2.137575 3.380077 2.180802 0.000000 6 H 2.139717 1.089106 3.858126 3.424086 2.512018 7 H 3.424087 3.858124 1.089105 2.139714 4.290217 8 H 2.180801 3.380073 2.137574 1.086128 2.460352 9 C 2.913560 2.559489 1.501650 2.499565 3.997618 10 H 3.539493 3.276308 2.104882 3.039696 4.577085 11 H 3.817492 3.334595 2.156825 3.346554 4.893482 12 C 2.499561 1.501650 2.559486 2.913553 3.491084 13 H 3.039664 2.104876 3.276281 3.539457 3.922186 14 H 3.346566 2.156830 3.334614 3.817504 4.270310 15 C 4.580656 3.862059 3.862120 4.580676 5.419385 16 C 2.792995 2.438822 3.116137 3.124650 3.379570 17 C 3.124622 3.116068 2.438909 2.793027 3.839691 18 H 5.533612 4.845636 4.845702 5.533635 6.292587 19 H 2.629942 2.399777 3.718374 3.335393 2.887435 20 H 3.335333 3.718285 2.399820 2.629935 3.931906 21 H 4.815008 3.935213 3.935253 4.815020 5.756172 22 O 4.213184 3.907530 2.960273 3.789099 5.069485 23 O 3.789079 2.960202 3.907592 4.213209 4.467116 6 7 8 9 10 6 H 0.000000 7 H 4.916260 0.000000 8 H 4.290215 2.512013 0.000000 9 C 3.521200 2.195270 3.491088 0.000000 10 H 4.217704 2.582109 3.922223 1.113201 0.000000 11 H 4.175772 2.454791 4.270297 1.108253 1.769219 12 C 2.195270 3.521198 3.997612 1.541748 2.174164 13 H 2.582110 4.217683 4.577049 2.174163 2.262218 14 H 2.454790 4.175794 4.893496 2.192439 2.894981 15 C 4.200522 4.200613 5.419410 3.353784 4.346816 16 C 2.757598 3.773926 3.839726 3.249466 4.346207 17 C 3.773833 2.757718 3.379607 2.911620 3.979368 18 H 5.070800 5.070903 6.292617 4.429619 5.405700 19 H 2.413623 4.478735 3.931969 3.958745 4.994802 20 H 4.478632 2.413716 2.887441 3.347842 4.289366 21 H 4.301086 4.301146 5.756187 3.035777 3.859045 22 O 4.543188 3.026954 4.467140 2.940710 3.934075 23 O 3.026844 4.543274 5.069516 3.499646 4.556183 11 12 13 14 15 11 H 0.000000 12 C 2.192439 0.000000 13 H 2.895006 1.113201 0.000000 14 H 2.321108 1.108253 1.769219 0.000000 15 C 2.716904 3.353763 4.346809 2.716892 0.000000 16 C 3.350107 2.911588 3.979323 2.844196 2.288089 17 C 2.844201 3.249447 4.346188 3.350107 2.288089 18 H 3.717988 4.429598 5.405691 3.717975 1.098107 19 H 4.255822 3.347845 4.289347 3.375249 3.253130 20 H 3.375222 3.958701 4.994754 4.255802 3.253135 21 H 2.261769 3.035765 3.859055 2.261757 1.096851 22 O 2.343132 3.499630 4.556181 3.302984 1.456054 23 O 3.302991 2.940680 3.934041 2.343121 1.456053 16 17 18 19 20 16 C 0.000000 17 C 1.350109 0.000000 18 H 2.972908 2.972907 0.000000 19 H 1.069201 2.247625 3.832142 0.000000 20 H 2.247626 1.069200 3.832156 2.895047 0.000000 21 H 3.019178 3.019179 1.862662 3.953305 3.953298 22 O 2.264630 1.405781 2.080730 3.321147 2.066512 23 O 1.405783 2.264632 2.080730 2.066512 3.321152 21 22 23 21 H 0.000000 22 O 2.083378 0.000000 23 O 2.083379 2.334870 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): 1.8497424 1.0586226 0.9913431 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 380.6749788362 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.289396948226E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=5.75D-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=5.53D-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 -0.001002575 -0.000956527 0.000295882 2 6 -0.015700957 -0.004418747 0.009003455 3 6 -0.015698013 0.004417720 0.009001103 4 6 -0.001002783 0.000956798 0.000296043 5 1 0.000355338 0.000137090 -0.000414378 6 1 -0.001798951 -0.000484775 0.001089073 7 1 -0.001798863 0.000484719 0.001088977 8 1 0.000355146 -0.000137010 -0.000414191 9 6 -0.002257684 0.000166535 0.000959201 10 1 0.000784520 -0.000089981 0.000868152 11 1 0.000090716 -0.000068717 -0.000980528 12 6 -0.002258257 -0.000166636 0.000960208 13 1 0.000784627 0.000090173 0.000868442 14 1 0.000090737 0.000068650 -0.000980624 15 6 0.002431893 0.000000280 0.001078938 16 6 0.014497615 0.000619000 -0.012085921 17 6 0.014494855 -0.000619210 -0.012083141 18 1 0.000230265 0.000000046 0.000157396 19 1 0.000213995 -0.000074898 0.000024388 20 1 0.000214053 0.000074897 0.000024367 21 1 0.000122710 -0.000000031 0.000072037 22 8 0.003425822 0.000085629 0.000585910 23 8 0.003425790 -0.000085004 0.000585212 ------------------------------------------------------------------- Cartesian Forces: Max 0.015700957 RMS 0.004614731 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 = 0.000000841 at pt 34 Maximum DWI gradient std dev = 0.002566317 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06122 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042613 -0.727676 -0.673246 2 6 0 -1.256519 -1.397349 0.195047 3 6 0 -1.256611 1.397347 0.194986 4 6 0 -2.042655 0.727583 -0.673281 5 1 0 -2.583262 -1.228840 -1.471073 6 1 0 -1.059222 -2.463832 0.096333 7 1 0 -1.059378 2.463838 0.096217 8 1 0 -2.583329 1.228676 -1.471136 9 6 0 -0.731534 0.771056 1.454312 10 1 0 -1.386484 1.130413 2.279556 11 1 0 0.280180 1.159830 1.686915 12 6 0 -0.731501 -0.770965 1.454352 13 1 0 -1.386464 -1.130306 2.279593 14 1 0 0.280221 -1.159684 1.687010 15 6 0 2.357704 0.000041 0.386701 16 6 0 0.736954 -0.674469 -1.080246 17 6 0 0.736938 0.674395 -1.080302 18 1 0 3.400301 0.000039 0.041822 19 1 0 0.288636 -1.448641 -1.665265 20 1 0 0.288573 1.448510 -1.665358 21 1 0 2.208417 0.000086 1.473268 22 8 0 1.691017 1.167474 -0.173046 23 8 0 1.691043 -1.167452 -0.172947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349199 0.000000 3 C 2.426386 2.794696 0.000000 4 C 1.455259 2.426384 1.349198 0.000000 5 H 1.086276 2.136493 3.381215 2.180899 0.000000 6 H 2.138586 1.089063 3.867480 3.427036 2.510910 7 H 3.427037 3.867478 1.089063 2.138583 4.291210 8 H 2.180898 3.381212 2.136491 1.086276 2.457516 9 C 2.914040 2.561900 1.501282 2.499515 3.998294 10 H 3.549935 3.278970 2.105600 3.051569 4.589724 11 H 3.811615 3.335607 2.154992 3.339599 4.886506 12 C 2.499512 1.501282 2.561898 2.914033 3.492389 13 H 3.051541 2.105594 3.278945 3.549902 3.938215 14 H 3.339611 2.154996 3.335625 3.811627 4.263545 15 C 4.584305 3.879696 3.879754 4.584325 5.419836 16 C 2.809710 2.474442 3.145304 3.139681 3.388792 17 C 3.139650 3.145236 2.474522 2.809739 3.846913 18 H 5.537708 4.864375 4.864438 5.537731 6.293014 19 H 2.634125 2.418863 3.734698 3.339895 2.886836 20 H 3.339836 3.734613 2.418903 2.634118 3.931080 21 H 4.817511 3.948728 3.948767 4.817524 5.756700 22 O 4.216846 3.924510 2.979396 3.792630 5.069187 23 O 3.792610 2.979329 3.924569 4.216871 4.467504 6 7 8 9 10 6 H 0.000000 7 H 4.927670 0.000000 8 H 4.291209 2.510905 0.000000 9 C 3.523632 2.194861 3.492393 0.000000 10 H 4.218075 2.579145 3.938246 1.113160 0.000000 11 H 4.177904 2.454623 4.263533 1.108519 1.769140 12 C 2.194861 3.523631 3.998288 1.542021 2.173753 13 H 2.579147 4.218055 4.589690 2.173753 2.260719 14 H 2.454621 4.177925 4.886519 2.192157 2.893710 15 C 4.222602 4.222691 5.419862 3.358220 4.345063 16 C 2.795068 3.802610 3.846952 3.266493 4.365186 17 C 3.802517 2.795184 3.388828 2.930873 4.000689 18 H 5.095192 5.095292 6.293045 4.434146 5.403564 19 H 2.439378 4.497493 3.931144 3.962267 5.001915 20 H 4.497392 2.439469 2.886845 3.351403 4.297598 21 H 4.317905 4.317966 5.756716 3.039418 3.853706 22 O 4.563197 3.052497 4.467529 2.945198 3.935434 23 O 3.052388 4.563281 5.069220 3.503522 4.556987 11 12 13 14 15 11 H 0.000000 12 C 2.192157 0.000000 13 H 2.893734 1.113161 0.000000 14 H 2.319514 1.108519 1.769140 0.000000 15 C 2.711415 3.358200 4.345056 2.711402 0.000000 16 C 3.351190 2.930845 4.000650 2.846356 2.287734 17 C 2.846360 3.266473 4.365166 3.351187 2.287735 18 H 3.713032 4.434126 5.403556 3.713018 1.098158 19 H 4.247506 3.351407 4.297581 3.364717 3.254272 20 H 3.364691 3.962223 5.001868 4.247484 3.254276 21 H 2.260254 3.039406 3.853714 2.260241 1.096774 22 O 2.334518 3.503506 4.556986 3.296334 1.456258 23 O 3.296341 2.945170 3.935401 2.334507 1.456257 16 17 18 19 20 16 C 0.000000 17 C 1.348864 0.000000 18 H 2.967729 2.967729 0.000000 19 H 1.068915 2.247318 3.833442 0.000000 20 H 2.247319 1.068914 3.833456 2.897151 0.000000 21 H 3.023352 3.023352 1.862693 3.954081 3.954075 22 O 2.264067 1.405882 2.081039 3.322265 2.067082 23 O 1.405884 2.264070 2.081039 2.067082 3.322270 21 22 23 21 H 0.000000 22 O 2.083470 0.000000 23 O 2.083470 2.334926 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): 1.8425592 1.0523106 0.9865422 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 380.2174140620 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000060 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) = -0.318310273776E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019271 -0.000702742 0.000188841 2 6 -0.014493410 -0.003715886 0.008298320 3 6 -0.014490913 0.003715031 0.008296323 4 6 -0.001019407 0.000702978 0.000188924 5 1 0.000278762 0.000108268 -0.000336393 6 1 -0.001817750 -0.000443711 0.001090609 7 1 -0.001817634 0.000443642 0.001090504 8 1 0.000278604 -0.000108203 -0.000336250 9 6 -0.002383030 0.000145062 0.001104386 10 1 0.000756116 -0.000058576 0.000817627 11 1 0.000060522 -0.000077729 -0.000944235 12 6 -0.002383585 -0.000145168 0.001105299 13 1 0.000756201 0.000058754 0.000817875 14 1 0.000060531 0.000077655 -0.000944311 15 6 0.002396905 0.000000236 0.000997199 16 6 0.013357287 0.000421844 -0.010978621 17 6 0.013355212 -0.000422062 -0.010976462 18 1 0.000233832 0.000000048 0.000169971 19 1 0.000351737 -0.000048373 -0.000122682 20 1 0.000351783 0.000048373 -0.000122698 21 1 0.000106301 -0.000000029 0.000064427 22 8 0.003540523 -0.000027323 0.000266064 23 8 0.003540685 0.000027909 0.000265282 ------------------------------------------------------------------- Cartesian Forces: Max 0.014493410 RMS 0.004250978 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 = 0.002305591 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31892 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043729 -0.728353 -0.673088 2 6 0 -1.271764 -1.401057 0.203754 3 6 0 -1.271853 1.401055 0.203690 4 6 0 -2.043771 0.728261 -0.673123 5 1 0 -2.580131 -1.227644 -1.475132 6 1 0 -1.082710 -2.469485 0.110376 7 1 0 -1.082864 2.469489 0.110259 8 1 0 -2.580200 1.227481 -1.475193 9 6 0 -0.734185 0.771175 1.455554 10 1 0 -1.377223 1.129981 2.290217 11 1 0 0.281178 1.158898 1.675044 12 6 0 -0.734153 -0.771084 1.455595 13 1 0 -1.377202 -1.129873 2.290257 14 1 0 0.281219 -1.158753 1.675139 15 6 0 2.360300 0.000042 0.387745 16 6 0 0.750975 -0.674001 -1.091667 17 6 0 0.750958 0.673927 -1.091721 18 1 0 3.403367 0.000039 0.044113 19 1 0 0.293671 -1.449372 -1.667654 20 1 0 0.293609 1.449242 -1.667748 21 1 0 2.209670 0.000086 1.474056 22 8 0 1.693970 1.167423 -0.172950 23 8 0 1.693997 -1.167402 -0.172852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348077 0.000000 3 C 2.428767 2.802111 0.000000 4 C 1.456614 2.428765 1.348077 0.000000 5 H 1.086413 2.135545 3.382321 2.180932 0.000000 6 H 2.137502 1.089036 3.876282 3.429736 2.509636 7 H 3.429736 3.876281 1.089036 2.137500 4.292327 8 H 2.180931 3.382318 2.135544 1.086413 2.455126 9 C 2.914551 2.564095 1.500998 2.499624 3.998964 10 H 3.560732 3.281860 2.106698 3.063829 4.602525 11 H 3.805344 3.336120 2.153004 3.332375 4.879169 12 C 2.499621 1.500999 2.564093 2.914545 3.493600 13 H 3.063804 2.106693 3.281837 3.560701 3.954080 14 H 3.332387 2.153008 3.336137 3.805356 4.256322 15 C 4.588181 3.897284 3.897339 4.588201 5.420829 16 C 2.826400 2.509621 3.174215 3.154699 3.398505 17 C 3.154666 3.174148 2.509695 2.826427 3.854755 18 H 5.542183 4.883176 4.883236 5.542206 6.294248 19 H 2.640543 2.440305 3.752030 3.345865 2.888766 20 H 3.345806 3.751948 2.440343 2.640538 3.932074 21 H 4.819985 3.961975 3.962012 4.819997 5.757362 22 O 4.220723 3.941393 2.998758 3.796544 5.069514 23 O 3.796524 2.998694 3.941449 4.220748 4.468527 6 7 8 9 10 6 H 0.000000 7 H 4.938974 0.000000 8 H 4.292326 2.509632 0.000000 9 C 3.526025 2.194463 3.493602 0.000000 10 H 4.218365 2.575490 3.954108 1.113060 0.000000 11 H 4.180137 2.454957 4.256310 1.108814 1.769058 12 C 2.194463 3.526024 3.998958 1.542259 2.173519 13 H 2.575494 4.218345 4.602492 2.173519 2.259854 14 H 2.454955 4.180158 4.879183 2.191777 2.892586 15 C 4.246153 4.246240 5.420856 3.363139 4.343413 16 C 2.833914 3.832640 3.854796 3.283682 4.384144 17 C 3.832547 2.834026 3.398542 2.950206 4.021771 18 H 5.121311 5.121409 6.294281 4.439161 5.401462 19 H 2.469098 4.518108 3.932139 3.967587 5.010958 20 H 4.518008 2.469188 2.888777 3.357253 4.308026 21 H 4.335685 4.335744 5.757379 3.043223 3.848192 22 O 4.584466 3.079999 4.468554 2.950420 3.937108 23 O 3.079893 4.584549 5.069548 3.507970 4.558187 11 12 13 14 15 11 H 0.000000 12 C 2.191777 0.000000 13 H 2.892608 1.113060 0.000000 14 H 2.317652 1.108813 1.769057 0.000000 15 C 2.706074 3.363120 4.343406 2.706061 0.000000 16 C 3.351854 2.950182 4.021737 2.847959 2.287558 17 C 2.847961 3.283661 4.384123 3.351848 2.287559 18 H 3.708228 4.439142 5.401454 3.708214 1.098213 19 H 4.239914 3.357258 4.308011 3.355426 3.255215 20 H 3.355401 3.967544 5.010912 4.239892 3.255218 21 H 2.258832 3.043211 3.848199 2.258819 1.096704 22 O 2.326185 3.507955 4.558186 3.289741 1.456418 23 O 3.289749 2.950393 3.937077 2.326174 1.456418 16 17 18 19 20 16 C 0.000000 17 C 1.347929 0.000000 18 H 2.963024 2.963025 0.000000 19 H 1.068686 2.247045 3.834208 0.000000 20 H 2.247046 1.068685 3.834221 2.898614 0.000000 21 H 3.027394 3.027394 1.862700 3.955038 3.955031 22 O 2.263653 1.406041 2.081331 3.323041 2.067572 23 O 1.406042 2.263655 2.081331 2.067572 3.323044 21 22 23 21 H 0.000000 22 O 2.083567 0.000000 23 O 2.083567 2.334825 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): 1.8355669 1.0458183 0.9816570 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 379.7517259410 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345035076751E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.73D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-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 -0.001016123 -0.000516837 0.000108426 2 6 -0.013306554 -0.003062396 0.007597389 3 6 -0.013304451 0.003061692 0.007595714 4 6 -0.001016200 0.000517041 0.000108433 5 1 0.000213835 0.000083201 -0.000270573 6 1 -0.001788451 -0.000391075 0.001066628 7 1 -0.001788319 0.000391004 0.001066521 8 1 0.000213711 -0.000083150 -0.000270468 9 6 -0.002453908 0.000119845 0.001199990 10 1 0.000710387 -0.000033282 0.000753758 11 1 0.000027676 -0.000081631 -0.000890568 12 6 -0.002454435 -0.000119953 0.001200805 13 1 0.000710449 0.000033446 0.000753968 14 1 0.000027672 0.000081554 -0.000890625 15 6 0.002335894 0.000000201 0.000905628 16 6 0.012222005 0.000289642 -0.009862739 17 6 0.012220482 -0.000289849 -0.009861116 18 1 0.000234430 0.000000048 0.000180894 19 1 0.000444908 -0.000030325 -0.000225379 20 1 0.000444946 0.000030325 -0.000225394 21 1 0.000086152 -0.000000027 0.000055570 22 8 0.003617792 -0.000110508 -0.000048011 23 8 0.003618101 0.000111036 -0.000048852 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306554 RMS 0.003892173 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 = 0.002253393 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57663 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044942 -0.728889 -0.673006 2 6 0 -1.286963 -1.404352 0.212413 3 6 0 -1.287049 1.404349 0.212348 4 6 0 -2.044984 0.728797 -0.673040 5 1 0 -2.577546 -1.226659 -1.478684 6 1 0 -1.107575 -2.474952 0.125173 7 1 0 -1.107728 2.474955 0.125054 8 1 0 -2.577616 1.226497 -1.478744 9 6 0 -0.737134 0.771273 1.456993 10 1 0 -1.367891 1.129827 2.300891 11 1 0 0.281826 1.157873 1.662972 12 6 0 -0.737102 -0.771182 1.457035 13 1 0 -1.367870 -1.129716 2.300934 14 1 0 0.281867 -1.157729 1.663066 15 6 0 2.363043 0.000042 0.388771 16 6 0 0.764897 -0.673645 -1.102791 17 6 0 0.764878 0.673570 -1.102844 18 1 0 3.406697 0.000040 0.046750 19 1 0 0.300256 -1.449867 -1.671378 20 1 0 0.300195 1.449736 -1.671472 21 1 0 2.210732 0.000085 1.474784 22 8 0 1.697243 1.167307 -0.173119 23 8 0 1.697270 -1.167285 -0.173021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347127 0.000000 3 C 2.430835 2.808701 0.000000 4 C 1.457685 2.430833 1.347126 0.000000 5 H 1.086535 2.134711 3.383367 2.180938 0.000000 6 H 2.136465 1.089024 3.884428 3.432183 2.508268 7 H 3.432184 3.884428 1.089024 2.136463 4.293517 8 H 2.180937 3.383365 2.134710 1.086536 2.453156 9 C 2.915089 2.566055 1.500778 2.499864 3.999631 10 H 3.571734 3.284867 2.108058 3.076288 4.615352 11 H 3.798751 3.336197 2.150914 3.324922 4.871550 12 C 2.499862 1.500778 2.566052 2.915084 3.494731 13 H 3.076265 2.108054 3.284846 3.571705 3.969664 14 H 3.324932 2.150917 3.336214 3.798764 4.248716 15 C 4.592281 3.914839 3.914892 4.592301 5.422324 16 C 2.843055 2.544371 3.202832 3.169694 3.408672 17 C 3.169659 3.202766 2.544439 2.843080 3.863149 18 H 5.547050 4.902061 4.902118 5.547073 6.296261 19 H 2.648870 2.463738 3.770214 3.353119 2.892870 20 H 3.353060 3.770134 2.463774 2.648865 3.934673 21 H 4.822361 3.974907 3.974943 4.822373 5.758079 22 O 4.224854 3.958225 3.018405 3.800852 5.070443 23 O 3.800832 3.018344 3.958279 4.224880 4.470160 6 7 8 9 10 6 H 0.000000 7 H 4.949907 0.000000 8 H 4.293517 2.508264 0.000000 9 C 3.528306 2.194068 3.494733 0.000000 10 H 4.218523 2.571249 3.969687 1.112915 0.000000 11 H 4.182424 2.455760 4.248705 1.109128 1.768981 12 C 2.194069 3.528306 3.999626 1.542455 2.173436 13 H 2.571254 4.218505 4.615321 2.173436 2.259543 14 H 2.455756 4.182445 4.871564 2.191318 2.891614 15 C 4.270862 4.270947 5.422353 3.368530 4.341945 16 C 2.873805 3.863678 3.863194 3.300966 4.402993 17 C 3.863586 2.873913 3.408708 2.969571 4.042559 18 H 5.148824 5.148919 6.296295 4.444651 5.399469 19 H 2.502076 4.540244 3.934740 3.974462 5.021599 20 H 4.540146 2.502164 2.892884 3.365064 4.320245 21 H 4.354126 4.354185 5.758097 3.047123 3.842565 22 O 4.606738 3.109133 4.470187 2.956399 3.939185 23 O 3.109030 4.606818 5.070478 3.513015 4.559844 11 12 13 14 15 11 H 0.000000 12 C 2.191318 0.000000 13 H 2.891635 1.112915 0.000000 14 H 2.315601 1.109128 1.768980 0.000000 15 C 2.701042 3.368512 4.341939 2.701028 0.000000 16 C 3.352202 2.969550 4.042529 2.849144 2.287505 17 C 2.849144 3.300944 4.402971 3.352195 2.287506 18 H 3.703724 4.444632 5.399462 3.703710 1.098268 19 H 4.233029 3.365070 4.320232 3.347267 3.256000 20 H 3.347243 3.974420 5.021556 4.233007 3.256003 21 H 2.257557 3.047112 3.842572 2.257543 1.096642 22 O 2.318345 3.513001 4.559843 3.283391 1.456543 23 O 3.283399 2.956374 3.939156 2.318334 1.456543 16 17 18 19 20 16 C 0.000000 17 C 1.347215 0.000000 18 H 2.958785 2.958787 0.000000 19 H 1.068505 2.246795 3.834602 0.000000 20 H 2.246796 1.068505 3.834614 2.899604 0.000000 21 H 3.031212 3.031211 1.862690 3.956085 3.956079 22 O 2.263330 1.406225 2.081608 3.323545 2.067987 23 O 1.406226 2.263332 2.081608 2.067987 3.323548 21 22 23 21 H 0.000000 22 O 2.083665 0.000000 23 O 2.083665 2.334593 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): 1.8288062 1.0391611 0.9766865 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 379.2800826864 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.369587466992E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004431 -0.000381612 0.000053157 2 6 -0.012165462 -0.002478529 0.006919634 3 6 -0.012163700 0.002477954 0.006918238 4 6 -0.001004458 0.000381785 0.000053099 5 1 0.000161079 0.000062328 -0.000216852 6 1 -0.001722118 -0.000332609 0.001022616 7 1 -0.001721980 0.000332541 0.001022513 8 1 0.000160984 -0.000062289 -0.000216777 9 6 -0.002484108 0.000094980 0.001254594 10 1 0.000652636 -0.000014794 0.000683446 11 1 -0.000005587 -0.000081298 -0.000825154 12 6 -0.002484603 -0.000095085 0.001255310 13 1 0.000652677 0.000014943 0.000683620 14 1 -0.000005600 0.000081219 -0.000825193 15 6 0.002256622 0.000000175 0.000809961 16 6 0.011120096 0.000200489 -0.008781225 17 6 0.011119009 -0.000200674 -0.008780048 18 1 0.000232631 0.000000047 0.000190127 19 1 0.000501391 -0.000018534 -0.000290909 20 1 0.000501425 0.000018531 -0.000290926 21 1 0.000064074 -0.000000025 0.000046042 22 8 0.003669504 -0.000162813 -0.000342201 23 8 0.003669921 0.000163271 -0.000343071 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165462 RMS 0.003548166 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 = 0.002353529 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83435 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046258 -0.729314 -0.672980 2 6 0 -1.302133 -1.407243 0.221028 3 6 0 -1.302217 1.407239 0.220961 4 6 0 -2.046300 0.729222 -0.673015 5 1 0 -2.575438 -1.225864 -1.481807 6 1 0 -1.133519 -2.480122 0.140557 7 1 0 -1.133669 2.480125 0.140437 8 1 0 -2.575509 1.225702 -1.481866 9 6 0 -0.740381 0.771347 1.458617 10 1 0 -1.358645 1.129898 2.311481 11 1 0 0.282054 1.156791 1.650835 12 6 0 -0.740350 -0.771257 1.458660 13 1 0 -1.358623 -1.129785 2.311527 14 1 0 0.282095 -1.156648 1.650929 15 6 0 2.365933 0.000042 0.389768 16 6 0 0.778717 -0.673369 -1.113591 17 6 0 0.778697 0.673294 -1.113642 18 1 0 3.410302 0.000041 0.049765 19 1 0 0.308146 -1.450190 -1.676188 20 1 0 0.308085 1.450059 -1.676281 21 1 0 2.211545 0.000085 1.475434 22 8 0 1.700864 1.167143 -0.173578 23 8 0 1.700891 -1.167121 -0.173482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346313 0.000000 3 C 2.432609 2.814482 0.000000 4 C 1.458536 2.432607 1.346313 0.000000 5 H 1.086643 2.133975 3.384338 2.180939 0.000000 6 H 2.135478 1.089026 3.891851 3.434379 2.506863 7 H 3.434380 3.891851 1.089025 2.135476 4.294732 8 H 2.180938 3.384336 2.133974 1.086644 2.451566 9 C 2.915649 2.567771 1.500604 2.500211 4.000298 10 H 3.582805 3.287898 2.109592 3.088790 4.628092 11 H 3.791905 3.335906 2.148762 3.317277 4.863718 12 C 2.500209 1.500604 2.567769 2.915644 3.495792 13 H 3.088770 2.109588 3.287878 3.582777 3.984878 14 H 3.317287 2.148765 3.335921 3.791918 4.240792 15 C 4.596610 3.932382 3.932432 4.596630 5.424277 16 C 2.859677 2.578704 3.231137 3.184665 3.419238 17 C 3.184630 3.231072 2.578768 2.859701 3.872023 18 H 5.552330 4.921058 4.921113 5.552353 6.299018 19 H 2.658817 2.488829 3.789109 3.361489 2.898821 20 H 3.361431 3.789031 2.488862 2.658812 3.938666 21 H 4.824583 3.987485 3.987520 4.824595 5.758770 22 O 4.229288 3.975068 3.038388 3.805581 5.071952 23 O 3.805562 3.038330 3.975119 4.229313 4.472377 6 7 8 9 10 6 H 0.000000 7 H 4.960247 0.000000 8 H 4.294732 2.506859 0.000000 9 C 3.530424 2.193672 3.495793 0.000000 10 H 4.218511 2.566547 3.984899 1.112738 0.000000 11 H 4.184725 2.456988 4.240782 1.109454 1.768917 12 C 2.193672 3.530424 4.000293 1.542604 2.173472 13 H 2.566553 4.218493 4.628062 2.173472 2.259683 14 H 2.456983 4.184745 4.863732 2.190801 2.890787 15 C 4.296450 4.296532 5.424306 3.374394 4.340741 16 C 2.914428 3.895424 3.872070 3.318301 4.421675 17 C 3.895333 2.914532 3.419275 2.988935 4.063027 18 H 5.177427 5.177519 6.299053 4.450612 5.397665 19 H 2.537660 4.563587 3.938734 3.982667 5.033542 20 H 4.563491 2.537746 2.898836 3.374540 4.333906 21 H 4.372959 4.373017 5.758789 3.051065 3.836888 22 O 4.629789 3.139602 4.472405 2.963173 3.941764 23 O 3.139502 4.629868 5.071988 3.518695 4.562028 11 12 13 14 15 11 H 0.000000 12 C 2.190801 0.000000 13 H 2.890807 1.112738 0.000000 14 H 2.313439 1.109453 1.768917 0.000000 15 C 2.696463 3.374377 4.340735 2.696449 0.000000 16 C 3.352344 2.988916 4.063000 2.850046 2.287536 17 C 2.850046 3.318278 4.421653 3.352336 2.287537 18 H 3.699653 4.450595 5.397658 3.699640 1.098321 19 H 4.226832 3.374546 4.333895 3.340142 3.256659 20 H 3.340118 3.982627 5.033501 4.226810 3.256662 21 H 2.256473 3.051055 3.836894 2.256459 1.096588 22 O 2.311193 3.518681 4.562027 3.277459 1.456640 23 O 3.277468 2.963149 3.941737 2.311183 1.456640 16 17 18 19 20 16 C 0.000000 17 C 1.346662 0.000000 18 H 2.955015 2.955017 0.000000 19 H 1.068365 2.246566 3.834769 0.000000 20 H 2.246566 1.068365 3.834780 2.900249 0.000000 21 H 3.034730 3.034729 1.862672 3.957138 3.957132 22 O 2.263065 1.406413 2.081871 3.323842 2.068330 23 O 1.406414 2.263066 2.081871 2.068330 3.323845 21 22 23 21 H 0.000000 22 O 2.083761 0.000000 23 O 2.083761 2.334263 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): 1.8223021 1.0323479 0.9716240 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 378.8037338910 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000101 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) = -0.392030393730E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=6.99D-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=3.34D-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 -0.000991032 -0.000283633 0.000021804 2 6 -0.011081941 -0.001972090 0.006273425 3 6 -0.011080469 0.001971624 0.006272269 4 6 -0.000991012 0.000283778 0.000021698 5 1 0.000119538 0.000045601 -0.000173889 6 1 -0.001628968 -0.000273043 0.000963704 7 1 -0.001628833 0.000272982 0.000963608 8 1 0.000119469 -0.000045572 -0.000173841 9 6 -0.002485604 0.000073041 0.001276583 10 1 0.000587421 -0.000002451 0.000611575 11 1 -0.000037500 -0.000077891 -0.000752777 12 6 -0.002486063 -0.000073141 0.001277206 13 1 0.000587442 0.000002584 0.000611718 14 1 -0.000037519 0.000077812 -0.000752800 15 6 0.002165444 0.000000154 0.000714699 16 6 0.010068241 0.000139811 -0.007759577 17 6 0.010067489 -0.000139966 -0.007758753 18 1 0.000228897 0.000000045 0.000197646 19 1 0.000529152 -0.000011020 -0.000327229 20 1 0.000529186 0.000011017 -0.000327249 21 1 0.000041610 -0.000000024 0.000036311 22 8 0.003702279 -0.000187491 -0.000607630 23 8 0.003702771 0.000187875 -0.000608500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081941 RMS 0.003224179 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 = 0.002551662 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09206 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047693 -0.729652 -0.672987 2 6 0 -1.317287 -1.409746 0.229596 3 6 0 -1.317370 1.409742 0.229528 4 6 0 -2.047735 0.729561 -0.673022 5 1 0 -2.573739 -1.225236 -1.484572 6 1 0 -1.160263 -2.484912 0.156363 7 1 0 -1.160411 2.484914 0.156241 8 1 0 -2.573811 1.225074 -1.484630 9 6 0 -0.743939 0.771399 1.460414 10 1 0 -1.349631 1.130143 2.321915 11 1 0 0.281799 1.155685 1.638760 12 6 0 -0.743909 -0.771309 1.460458 13 1 0 -1.349609 -1.130028 2.321963 14 1 0 0.281840 -1.155544 1.638853 15 6 0 2.368972 0.000042 0.390730 16 6 0 0.792434 -0.673153 -1.124047 17 6 0 0.792413 0.673078 -1.124097 18 1 0 3.414191 0.000042 0.053190 19 1 0 0.317126 -1.450389 -1.681864 20 1 0 0.317066 1.450258 -1.681958 21 1 0 2.212061 0.000084 1.475989 22 8 0 1.704869 1.166948 -0.174352 23 8 0 1.704897 -1.166925 -0.174257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345614 0.000000 3 C 2.434115 2.819488 0.000000 4 C 1.459213 2.434113 1.345613 0.000000 5 H 1.086737 2.133328 3.385219 2.180945 0.000000 6 H 2.134547 1.089037 3.898509 3.436324 2.505468 7 H 3.436325 3.898509 1.089037 2.134546 4.295925 8 H 2.180945 3.385218 2.133327 1.086737 2.450310 9 C 2.916219 2.569248 1.500462 2.500636 4.000958 10 H 3.593824 3.290878 2.111232 3.101203 4.640645 11 H 3.784865 3.335305 2.146583 3.309478 4.855727 12 C 2.500635 1.500462 2.569247 2.916215 3.496788 13 H 3.101185 2.111229 3.290859 3.593798 3.999658 14 H 3.309488 2.146586 3.335320 3.784878 4.232608 15 C 4.601182 3.949933 3.949981 4.601202 5.426643 16 C 2.876276 2.612631 3.259123 3.199622 3.430145 17 C 3.199586 3.259060 2.612691 2.876299 3.881303 18 H 5.558053 4.940193 4.940244 5.558076 6.302485 19 H 2.670142 2.515281 3.808588 3.370832 2.906324 20 H 3.370774 3.808513 2.515313 2.670138 3.943854 21 H 4.826605 3.999677 3.999710 4.826618 5.759358 22 O 4.234082 3.991986 3.058757 3.810776 5.074023 23 O 3.810757 3.058701 3.992036 4.234108 4.475160 6 7 8 9 10 6 H 0.000000 7 H 4.969827 0.000000 8 H 4.295926 2.505465 0.000000 9 C 3.532342 2.193274 3.496789 0.000000 10 H 4.218305 2.561514 3.999676 1.112539 0.000000 11 H 4.187003 2.458593 4.232598 1.109785 1.768874 12 C 2.193274 3.532342 4.000953 1.542708 2.173597 13 H 2.561520 4.218288 4.640617 2.173598 2.260170 14 H 2.458589 4.187023 4.855742 2.190245 2.890092 15 C 4.322664 4.322744 5.426673 3.380744 4.339886 16 C 2.955495 3.927611 3.881352 3.335658 4.440154 17 C 3.927521 2.955595 3.430182 3.008279 4.083168 18 H 5.206848 5.206937 6.302520 4.457053 5.396132 19 H 2.575267 4.587849 3.943922 3.992007 5.046531 20 H 4.587755 2.575350 2.906341 3.385423 4.348719 21 H 4.391946 4.392002 5.759378 3.055013 3.831223 22 O 4.653433 3.171145 4.475188 2.970788 3.944955 23 O 3.171048 4.653509 5.074060 3.525060 4.564815 11 12 13 14 15 11 H 0.000000 12 C 2.190245 0.000000 13 H 2.890111 1.112539 0.000000 14 H 2.311229 1.109784 1.768874 0.000000 15 C 2.692467 3.380729 4.339881 2.692455 0.000000 16 C 3.352387 3.008263 4.083144 2.850794 2.287622 17 C 2.850792 3.335635 4.440132 3.352378 2.287622 18 H 3.696136 4.457037 5.396126 3.696124 1.098370 19 H 4.221305 3.385429 4.348709 3.333968 3.257218 20 H 3.333945 3.991968 5.046491 4.221284 3.257220 21 H 2.255619 3.055003 3.831229 2.255605 1.096544 22 O 2.304914 3.525047 4.564813 3.272108 1.456715 23 O 3.272118 2.970766 3.944931 2.304905 1.456715 16 17 18 19 20 16 C 0.000000 17 C 1.346230 0.000000 18 H 2.951726 2.951729 0.000000 19 H 1.068258 2.246355 3.834837 0.000000 20 H 2.246356 1.068257 3.834847 2.900647 0.000000 21 H 3.037890 3.037888 1.862652 3.958117 3.958111 22 O 2.262836 1.406591 2.082121 3.323985 2.068608 23 O 1.406592 2.262837 2.082121 2.068609 3.323987 21 22 23 21 H 0.000000 22 O 2.083852 0.000000 23 O 2.083851 2.333873 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): 1.8160686 1.0253829 0.9664584 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 378.3232516394 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.412456273002E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=6.07D-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 -0.000979857 -0.000212860 0.000012476 2 6 -0.010060187 -0.001543267 0.005661684 3 6 -0.010058958 0.001542890 0.005660731 4 6 -0.000979797 0.000212977 0.000012336 5 1 0.000087393 0.000032651 -0.000139759 6 1 -0.001517815 -0.000215962 0.000894479 7 1 -0.001517686 0.000215907 0.000894392 8 1 0.000087347 -0.000032631 -0.000139731 9 6 -0.002467615 0.000055237 0.001273301 10 1 0.000518438 0.000005049 0.000541405 11 1 -0.000066778 -0.000072599 -0.000677252 12 6 -0.002468038 -0.000055328 0.001273839 13 1 0.000518443 -0.000004931 0.000541521 14 1 -0.000066801 0.000072522 -0.000677263 15 6 0.002067447 0.000000137 0.000623191 16 6 0.009076217 0.000098107 -0.006811837 17 6 0.009075717 -0.000098231 -0.006811282 18 1 0.000223597 0.000000042 0.000203421 19 1 0.000535278 -0.000006277 -0.000341657 20 1 0.000535313 0.000006273 -0.000341682 21 1 0.000019990 -0.000000022 0.000026726 22 8 0.003718906 -0.000190124 -0.000839098 23 8 0.003719445 0.000190438 -0.000839941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010060187 RMS 0.002922622 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 = 0.002805612 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.34978 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049265 -0.729922 -0.673001 2 6 0 -1.332430 -1.411886 0.238111 3 6 0 -1.332511 1.411881 0.238042 4 6 0 -2.049307 0.729830 -0.673036 5 1 0 -2.572394 -1.224749 -1.487036 6 1 0 -1.187555 -2.489263 0.172433 7 1 0 -1.187701 2.489264 0.172310 8 1 0 -2.572466 1.224588 -1.487093 9 6 0 -0.747827 0.771431 1.462377 10 1 0 -1.340988 1.130515 2.332139 11 1 0 0.281008 1.154578 1.626860 12 6 0 -0.747796 -0.771341 1.462421 13 1 0 -1.340966 -1.130398 2.332189 14 1 0 0.281048 -1.154438 1.626954 15 6 0 2.372166 0.000042 0.391651 16 6 0 0.806043 -0.672982 -1.134145 17 6 0 0.806021 0.672907 -1.134194 18 1 0 3.418378 0.000042 0.057057 19 1 0 0.327011 -1.450499 -1.688219 20 1 0 0.326952 1.450368 -1.688314 21 1 0 2.212237 0.000084 1.476433 22 8 0 1.709296 1.166739 -0.175459 23 8 0 1.709325 -1.166715 -0.175365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345010 0.000000 3 C 2.435376 2.823766 0.000000 4 C 1.459752 2.435374 1.345010 0.000000 5 H 1.086817 2.132759 3.386004 2.180962 0.000000 6 H 2.133679 1.089057 3.904387 3.438022 2.504119 7 H 3.438022 3.904387 1.089057 2.133677 4.297056 8 H 2.180962 3.386003 2.132758 1.086817 2.449337 9 C 2.916786 2.570498 1.500343 2.501113 4.001602 10 H 3.604684 3.293756 2.112932 3.113413 4.652927 11 H 3.777681 3.334448 2.144403 3.301560 4.847623 12 C 2.501112 1.500343 2.570496 2.916782 3.497718 13 H 3.113396 2.112929 3.293737 3.604660 4.013950 14 H 3.301570 2.144405 3.334463 3.777694 4.224216 15 C 4.606017 3.967512 3.967558 4.606037 5.429388 16 C 2.892867 2.646154 3.286786 3.214580 3.441339 17 C 3.214543 3.286724 2.646211 2.892889 3.890923 18 H 5.564256 4.959486 4.959535 5.564279 6.306638 19 H 2.682646 2.542830 3.828539 3.381024 2.915131 20 H 3.380966 3.828467 2.542862 2.682642 3.950060 21 H 4.828393 4.011454 4.011486 4.828406 5.759779 22 O 4.239299 4.009045 3.079557 3.816487 5.076644 23 O 3.816468 3.079504 4.009093 4.239325 4.478500 6 7 8 9 10 6 H 0.000000 7 H 4.978526 0.000000 8 H 4.297057 2.504116 0.000000 9 C 3.534040 2.192877 3.497718 0.000000 10 H 4.217898 2.556277 4.013966 1.112325 0.000000 11 H 4.189226 2.460530 4.224207 1.110116 1.768860 12 C 2.192877 3.534041 4.001598 1.542772 2.173785 13 H 2.556285 4.217881 4.652899 2.173785 2.260914 14 H 2.460524 4.189245 4.847639 2.189667 2.889515 15 C 4.349289 4.349366 5.429419 3.387602 4.339467 16 C 2.996741 3.960004 3.890973 3.353023 4.458415 17 C 3.959916 2.996837 3.441376 3.027595 4.102989 18 H 5.236847 5.236933 6.306673 4.463992 5.394954 19 H 2.614377 4.612770 3.950128 4.002312 5.060349 20 H 4.612678 2.614459 2.915149 3.397492 4.364444 21 H 4.410878 4.410933 5.759799 3.058946 3.825639 22 O 4.677512 3.203531 4.478529 2.979300 3.948872 23 O 3.203437 4.677587 5.076682 3.532167 4.568287 11 12 13 14 15 11 H 0.000000 12 C 2.189667 0.000000 13 H 2.889534 1.112326 0.000000 14 H 2.309017 1.110115 1.768859 0.000000 15 C 2.689171 3.387587 4.339462 2.689159 0.000000 16 C 3.352430 3.027581 4.102968 2.851506 2.287741 17 C 2.851503 3.353000 4.458393 3.352420 2.287741 18 H 3.693282 4.463977 5.394949 3.693270 1.098413 19 H 4.216432 3.397499 4.364435 3.328684 3.257697 20 H 3.328661 4.002275 5.060311 4.216411 3.257699 21 H 2.255024 3.058936 3.825645 2.255010 1.096508 22 O 2.299677 3.532153 4.568286 3.267483 1.456774 23 O 3.267493 2.979280 3.948850 2.299669 1.456774 16 17 18 19 20 16 C 0.000000 17 C 1.345888 0.000000 18 H 2.948935 2.948937 0.000000 19 H 1.068177 2.246162 3.834919 0.000000 20 H 2.246162 1.068177 3.834928 2.900867 0.000000 21 H 3.040644 3.040643 1.862634 3.958951 3.958945 22 O 2.262635 1.406751 2.082355 3.324017 2.068828 23 O 1.406752 2.262636 2.082356 2.068829 3.324018 21 22 23 21 H 0.000000 22 O 2.083934 0.000000 23 O 2.083933 2.333454 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): 1.8101131 1.0182676 0.9611760 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 377.8387301000 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.430975823034E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.12D-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 -0.000973048 -0.000161812 0.000022390 2 6 -0.009100476 -0.001187768 0.005084910 3 6 -0.009099448 0.001187463 0.005084128 4 6 -0.000972954 0.000161905 0.000022229 5 1 0.000062494 0.000022944 -0.000112461 6 1 -0.001395872 -0.000163844 0.000818876 7 1 -0.001395753 0.000163798 0.000818800 8 1 0.000062467 -0.000022929 -0.000112449 9 6 -0.002436406 0.000041761 0.001250794 10 1 0.000448577 0.000009095 0.000474902 11 1 -0.000092554 -0.000066427 -0.000601454 12 6 -0.002436793 -0.000041842 0.001251254 13 1 0.000448570 -0.000008991 0.000474996 14 1 -0.000092579 0.000066354 -0.000601453 15 6 0.001966563 0.000000122 0.000537699 16 6 0.008149604 0.000069158 -0.005944658 17 6 0.008149286 -0.000069252 -0.005944299 18 1 0.000217000 0.000000041 0.000207411 19 1 0.000525632 -0.000003275 -0.000340285 20 1 0.000525669 0.000003271 -0.000340314 21 1 0.000000149 -0.000000021 0.000017525 22 8 0.003719659 -0.000177076 -0.001033873 23 8 0.003720215 0.000177326 -0.001034668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100476 RMS 0.002644235 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 = 0.003086443 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60750 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051002 -0.730136 -0.672990 2 6 0 -1.347558 -1.413689 0.246560 3 6 0 -1.347637 1.413684 0.246489 4 6 0 -2.051044 0.730045 -0.673025 5 1 0 -2.571362 -1.224380 -1.489242 6 1 0 -1.215158 -2.493138 0.188613 7 1 0 -1.215302 2.493137 0.188488 8 1 0 -2.571435 1.224219 -1.489299 9 6 0 -0.752067 0.771446 1.464497 10 1 0 -1.332848 1.130979 2.342109 11 1 0 0.279633 1.153484 1.615243 12 6 0 -0.752037 -0.771356 1.464542 13 1 0 -1.332826 -1.130860 2.342161 14 1 0 0.279673 -1.153346 1.615337 15 6 0 2.375525 0.000043 0.392527 16 6 0 0.819541 -0.672845 -1.143874 17 6 0 0.819519 0.672770 -1.143923 18 1 0 3.422876 0.000043 0.061397 19 1 0 0.337645 -1.450543 -1.695090 20 1 0 0.337586 1.450412 -1.695185 21 1 0 2.212041 0.000084 1.476754 22 8 0 1.714185 1.166531 -0.176916 23 8 0 1.714215 -1.166507 -0.176823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.436417 2.827372 0.000000 4 C 1.460181 2.436416 1.344489 0.000000 5 H 1.086884 2.132262 3.386687 2.180990 0.000000 6 H 2.132878 1.089081 3.909495 3.439481 2.502845 7 H 3.439482 3.909495 1.089081 2.132877 4.298094 8 H 2.180990 3.386686 2.132262 1.086884 2.448600 9 C 2.917334 2.571536 1.500239 2.501611 4.002216 10 H 3.615290 3.296495 2.114655 3.125315 4.664857 11 H 3.770398 3.333380 2.142242 3.293559 4.839446 12 C 2.501610 1.500239 2.571535 2.917331 3.498573 13 H 3.125299 2.114652 3.296477 3.615267 4.027700 14 H 3.293569 2.142244 3.333395 3.770412 4.215668 15 C 4.611142 3.985133 3.985178 4.611162 5.432490 16 C 2.909473 2.679267 3.314117 3.229560 3.452780 17 C 3.229522 3.314057 2.679321 2.909494 3.900832 18 H 5.570981 4.978952 4.979000 5.571004 6.311464 19 H 2.696166 2.571239 3.848857 3.391963 2.925037 20 H 3.391907 3.848787 2.571269 2.696163 3.957134 21 H 4.829923 4.022794 4.022825 4.829937 5.759981 22 O 4.245006 4.026305 3.100825 3.822773 5.079819 23 O 3.822755 3.100774 4.026352 4.245032 4.482405 6 7 8 9 10 6 H 0.000000 7 H 4.986275 0.000000 8 H 4.298095 2.502842 0.000000 9 C 3.535511 2.192488 3.498573 0.000000 10 H 4.217300 2.550956 4.027714 1.112103 0.000000 11 H 4.191363 2.462749 4.215658 1.110443 1.768880 12 C 2.192489 3.535512 4.002213 1.542802 2.174015 13 H 2.550964 4.217283 4.664830 2.174016 2.261839 14 H 2.462743 4.191382 4.839462 2.189078 2.889042 15 C 4.376132 4.376207 5.432521 3.394998 4.339575 16 C 3.037924 3.992395 3.900883 3.370390 4.476454 17 C 3.992309 3.038017 3.452817 3.046879 4.122506 18 H 5.267209 5.267292 6.311500 4.471455 5.394217 19 H 2.654531 4.638116 3.957202 4.013440 5.074818 20 H 4.638027 2.654611 2.925057 3.410562 4.380883 21 H 4.429577 4.429630 5.760002 3.062856 3.820210 22 O 4.701897 3.236557 4.482434 2.988767 3.953627 23 O 3.236466 4.701969 5.079858 3.540076 4.572532 11 12 13 14 15 11 H 0.000000 12 C 2.189079 0.000000 13 H 2.889059 1.112103 0.000000 14 H 2.306830 1.110442 1.768879 0.000000 15 C 2.686675 3.394984 4.339571 2.686663 0.000000 16 C 3.352567 3.046867 4.122487 2.852294 2.287880 17 C 2.852290 3.370368 4.476433 3.352558 2.287880 18 H 3.691184 4.471440 5.394213 3.691173 1.098450 19 H 4.212200 3.410568 4.380875 3.324246 3.258113 20 H 3.324223 4.013404 5.074782 4.212180 3.258114 21 H 2.254709 3.062847 3.820216 2.254695 1.096483 22 O 2.295636 3.540063 4.572530 3.263713 1.456822 23 O 3.263723 2.988749 3.953607 2.295630 1.456822 16 17 18 19 20 16 C 0.000000 17 C 1.345615 0.000000 18 H 2.946661 2.946664 0.000000 19 H 1.068118 2.245985 3.835114 0.000000 20 H 2.245985 1.068118 3.835123 2.900956 0.000000 21 H 3.042956 3.042954 1.862621 3.959580 3.959575 22 O 2.262454 1.406886 2.082573 3.323972 2.068998 23 O 1.406887 2.262455 2.082574 2.068998 3.323973 21 22 23 21 H 0.000000 22 O 2.084007 0.000000 23 O 2.084006 2.333038 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): 1.8044393 1.0110020 0.9557619 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 377.3499541290 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447710455499E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=3.26D-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 -0.000971692 -0.000124991 0.000047936 2 6 -0.008201394 -0.000898839 0.004542706 3 6 -0.008200535 0.000898593 0.004542068 4 6 -0.000971571 0.000125062 0.000047763 5 1 0.000042767 0.000015885 -0.000090203 6 1 -0.001268823 -0.000118197 0.000740146 7 1 -0.001268715 0.000118159 0.000740080 8 1 0.000042756 -0.000015876 -0.000090202 9 6 -0.002395477 0.000032166 0.001213776 10 1 0.000379983 0.000010884 0.000413232 11 1 -0.000114298 -0.000060102 -0.000527412 12 6 -0.002395829 -0.000032236 0.001214168 13 1 0.000379966 -0.000010793 0.000413308 14 1 -0.000114324 0.000060033 -0.000527404 15 6 0.001865701 0.000000109 0.000459540 16 6 0.007291197 0.000048921 -0.005159976 17 6 0.007291011 -0.000048989 -0.005159759 18 1 0.000209299 0.000000038 0.000209543 19 1 0.000504864 -0.000001367 -0.000327883 20 1 0.000504900 0.000001363 -0.000327913 21 1 -0.000017237 -0.000000019 0.000008856 22 8 0.003703448 -0.000154369 -0.001190818 23 8 0.003704002 0.000154565 -0.001191552 ------------------------------------------------------------------- Cartesian Forces: Max 0.008201394 RMS 0.002388767 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= -0.0000018029 Current lowest Hessian eigenvalue = 0.0000034174 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 = 0.003371757 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.86522 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052937 -0.730307 -0.672922 2 6 0 -1.362655 -1.415187 0.254922 3 6 0 -1.362733 1.415181 0.254850 4 6 0 -2.052978 0.730216 -0.672957 5 1 0 -2.570627 -1.224105 -1.491214 6 1 0 -1.242851 -2.496521 0.204753 7 1 0 -1.242993 2.496520 0.204626 8 1 0 -2.570700 1.223944 -1.491271 9 6 0 -0.756688 0.771448 1.466771 10 1 0 -1.325339 1.131506 2.351792 11 1 0 0.277638 1.152409 1.604011 12 6 0 -0.756659 -0.771358 1.466817 13 1 0 -1.325318 -1.131385 2.351846 14 1 0 0.277677 -1.152272 1.604105 15 6 0 2.379058 0.000043 0.393356 16 6 0 0.832923 -0.672736 -1.153227 17 6 0 0.832900 0.672660 -1.153276 18 1 0 3.427701 0.000044 0.066236 19 1 0 0.348888 -1.450540 -1.702333 20 1 0 0.348830 1.450409 -1.702429 21 1 0 2.211453 0.000083 1.476937 22 8 0 1.719574 1.166336 -0.178736 23 8 0 1.719604 -1.166312 -0.178644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.437265 2.830368 0.000000 4 C 1.460523 2.437265 1.344040 0.000000 5 H 1.086941 2.131830 3.387267 2.181026 0.000000 6 H 2.132150 1.089107 3.913860 3.440714 2.501666 7 H 3.440714 3.913860 1.089107 2.132149 4.299016 8 H 2.181026 3.387267 2.131829 1.086941 2.448050 9 C 2.917845 2.572382 1.500145 2.502100 4.002784 10 H 3.625554 3.299076 2.116373 3.136814 4.676360 11 H 3.763060 3.332139 2.140117 3.285514 4.831237 12 C 2.502100 1.500145 2.572381 2.917842 3.499343 13 H 3.136800 2.116371 3.299059 3.625532 4.040854 14 H 3.285524 2.140119 3.332154 3.763074 4.207017 15 C 4.616594 4.002806 4.002849 4.616613 5.435947 16 C 2.926122 2.711952 3.341105 3.244588 3.464447 17 C 3.244551 3.341046 2.712003 2.926143 3.911000 18 H 5.578275 4.998599 4.998644 5.578297 6.316971 19 H 2.710569 2.600284 3.869441 3.403567 2.935883 20 H 3.403512 3.869373 2.600314 2.710566 3.964955 21 H 4.831188 4.033678 4.033708 4.831202 5.759934 22 O 4.251272 4.043817 3.122585 3.829700 5.083565 23 O 3.829683 3.122538 4.043863 4.251298 4.486899 6 7 8 9 10 6 H 0.000000 7 H 4.993041 0.000000 8 H 4.299017 2.501665 0.000000 9 C 3.536760 2.192116 3.499344 0.000000 10 H 4.216534 2.545656 4.040867 1.111876 0.000000 11 H 4.193388 2.465204 4.207008 1.110763 1.768940 12 C 2.192117 3.536760 4.002782 1.542807 2.174275 13 H 2.545664 4.216518 4.676334 2.174275 2.262890 14 H 2.465197 4.193406 4.831253 2.188486 2.888656 15 C 4.403025 4.403098 5.435978 3.402967 4.340304 16 C 3.078821 4.024596 3.911051 3.387760 4.494279 17 C 4.024512 3.078911 3.464484 3.066137 4.141744 18 H 5.297743 5.297822 6.317007 4.479472 5.394011 19 H 2.695308 4.663675 3.965023 4.025264 5.089787 20 H 4.663588 2.695386 2.935904 3.424469 4.397869 21 H 4.447887 4.447939 5.759955 3.066752 3.815021 22 O 4.726473 3.270039 4.486928 2.999250 3.959329 23 O 3.269952 4.726544 5.083604 3.548848 4.577636 11 12 13 14 15 11 H 0.000000 12 C 2.188486 0.000000 13 H 2.888674 1.111877 0.000000 14 H 2.304680 1.110763 1.768939 0.000000 15 C 2.685070 3.402954 4.340301 2.685059 0.000000 16 C 3.352888 3.066125 4.141727 2.853267 2.288031 17 C 2.853262 3.387738 4.494259 3.352879 2.288031 18 H 3.689931 4.479459 5.394008 3.689921 1.098480 19 H 4.208602 3.424475 4.397862 3.320627 3.258480 20 H 3.320605 4.025230 5.089752 4.208584 3.258482 21 H 2.254694 3.066743 3.815027 2.254680 1.096467 22 O 2.292937 3.548835 4.577634 3.260909 1.456862 23 O 3.260919 2.999234 3.959312 2.292933 1.456862 16 17 18 19 20 16 C 0.000000 17 C 1.345396 0.000000 18 H 2.944927 2.944930 0.000000 19 H 1.068076 2.245821 3.835508 0.000000 20 H 2.245821 1.068076 3.835516 2.900949 0.000000 21 H 3.044798 3.044797 1.862615 3.959951 3.959947 22 O 2.262292 1.406994 2.082773 3.323878 2.069125 23 O 1.406995 2.262293 2.082774 2.069125 3.323879 21 22 23 21 H 0.000000 22 O 2.084069 0.000000 23 O 2.084068 2.332648 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): 1.7990488 1.0035854 0.9502012 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 376.8565243301 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.462786819082E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.000976205 -0.000098362 0.000084976 2 6 -0.007361045 -0.000668485 0.004034601 3 6 -0.007360334 0.000668287 0.004034083 4 6 -0.000976056 0.000098413 0.000084801 5 1 0.000026450 0.000010907 -0.000071566 6 1 -0.001140992 -0.000079741 0.000660887 7 1 -0.001140898 0.000079711 0.000660831 8 1 0.000026449 -0.000010901 -0.000071573 9 6 -0.002346179 0.000025697 0.001165862 10 1 0.000314231 0.000011303 0.000356954 11 1 -0.000131750 -0.000054047 -0.000456523 12 6 -0.002346497 -0.000025759 0.001166191 13 1 0.000314207 -0.000011223 0.000357014 14 1 -0.000131775 0.000053984 -0.000456509 15 6 0.001766884 0.000000096 0.000389215 16 6 0.006501844 0.000034692 -0.004456593 17 6 0.006501748 -0.000034738 -0.004456468 18 1 0.000200634 0.000000036 0.000209729 19 1 0.000476569 -0.000000163 -0.000308078 20 1 0.000476605 0.000000160 -0.000308107 21 1 -0.000031704 -0.000000017 0.000000794 22 8 0.003668642 -0.000127093 -0.001309931 23 8 0.003669171 0.000127244 -0.001310589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361045 RMS 0.002155370 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 = 0.003643950 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12293 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055108 -0.730443 -0.672761 2 6 0 -1.377699 -1.416413 0.263170 3 6 0 -1.377775 1.416407 0.263097 4 6 0 -2.055149 0.730352 -0.672797 5 1 0 -2.570199 -1.223903 -1.492959 6 1 0 -1.270422 -2.499417 0.220707 7 1 0 -1.270562 2.499415 0.220579 8 1 0 -2.570272 1.223742 -1.493016 9 6 0 -0.761716 0.771441 1.469192 10 1 0 -1.318586 1.132074 2.361157 11 1 0 0.274990 1.151352 1.593265 12 6 0 -0.761688 -0.771351 1.469238 13 1 0 -1.318566 -1.131951 2.361212 14 1 0 0.275029 -1.151216 1.593360 15 6 0 2.382780 0.000043 0.394134 16 6 0 0.846184 -0.672647 -1.162200 17 6 0 0.846162 0.672571 -1.162248 18 1 0 3.432863 0.000045 0.071594 19 1 0 0.360615 -1.450502 -1.709822 20 1 0 0.360559 1.450371 -1.709919 21 1 0 2.210463 0.000083 1.476971 22 8 0 1.725497 1.166164 -0.180927 23 8 0 1.725528 -1.166140 -0.180835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343654 0.000000 3 C 2.437945 2.832819 0.000000 4 C 1.460795 2.437944 1.343654 0.000000 5 H 1.086989 2.131456 3.387748 2.181067 0.000000 6 H 2.131498 1.089132 3.917524 3.441736 2.500601 7 H 3.441736 3.917524 1.089132 2.131497 4.299809 8 H 2.181067 3.387748 2.131455 1.086989 2.447645 9 C 2.918301 2.573058 1.500058 2.502554 4.003292 10 H 3.635395 3.301489 2.118066 3.147822 4.687362 11 H 3.755714 3.330758 2.138045 3.277473 4.823040 12 C 2.502553 1.500058 2.573057 2.918299 3.500018 13 H 3.147808 2.118064 3.301472 3.635373 4.053353 14 H 3.277483 2.138046 3.330773 3.755728 4.198329 15 C 4.622415 4.020535 4.020576 4.622435 5.439776 16 C 2.942853 2.744180 3.367731 3.259701 3.476343 17 C 3.259664 3.367674 2.744230 2.942873 3.921416 18 H 5.586189 5.018422 5.018465 5.586210 6.323182 19 H 2.725747 2.629752 3.890190 3.415766 2.947550 20 H 3.415712 3.890124 2.629781 2.725746 3.973431 21 H 4.832195 4.044092 4.044121 4.832209 5.759631 22 O 4.258167 4.061619 3.144849 3.837336 5.087912 23 O 3.837321 3.144804 4.061663 4.258195 4.492023 6 7 8 9 10 6 H 0.000000 7 H 4.998831 0.000000 8 H 4.299810 2.500599 0.000000 9 C 3.537797 2.191769 3.500018 0.000000 10 H 4.215634 2.540473 4.053365 1.111649 0.000000 11 H 4.195275 2.467848 4.198320 1.111074 1.769043 12 C 2.191769 3.537798 4.003289 1.542792 2.174554 13 H 2.540481 4.215618 4.687337 2.174554 2.264025 14 H 2.467841 4.195293 4.823057 2.187891 2.888345 15 C 4.429815 4.429885 5.439807 3.411548 4.341749 16 C 3.119221 4.056435 3.921467 3.405136 4.511905 17 C 4.056353 3.119308 3.476380 3.085372 4.160728 18 H 5.328268 5.328344 6.323217 4.488075 5.394428 19 H 2.736320 4.689246 3.973498 4.037671 5.105123 20 H 4.689161 2.736397 2.947571 3.439068 4.415257 21 H 4.465676 4.465727 5.759652 3.070652 3.810168 22 O 4.751139 3.303806 4.492051 3.010801 3.966080 23 O 3.303722 4.751208 5.087951 3.558537 4.583682 11 12 13 14 15 11 H 0.000000 12 C 2.187892 0.000000 13 H 2.888362 1.111649 0.000000 14 H 2.302568 1.111073 1.769043 0.000000 15 C 2.684438 3.411535 4.341747 2.684428 0.000000 16 C 3.353479 3.085362 4.160713 2.854533 2.288190 17 C 2.854527 3.405115 4.511886 3.353471 2.288190 18 H 3.689601 4.488063 5.394427 3.689592 1.098502 19 H 4.205634 3.439074 4.415251 3.317816 3.258812 20 H 3.317794 4.037638 5.105091 4.205618 3.258813 21 H 2.254995 3.070643 3.810175 2.254982 1.096462 22 O 2.291713 3.558524 4.583679 3.259171 1.456898 23 O 3.259181 3.010787 3.966066 2.291710 1.456898 16 17 18 19 20 16 C 0.000000 17 C 1.345218 0.000000 18 H 2.943751 2.943753 0.000000 19 H 1.068047 2.245669 3.836175 0.000000 20 H 2.245669 1.068048 3.836182 2.900873 0.000000 21 H 3.046152 3.046151 1.862617 3.960023 3.960018 22 O 2.262148 1.407074 2.082954 3.323757 2.069214 23 O 1.407074 2.262148 2.082955 2.069214 3.323758 21 22 23 21 H 0.000000 22 O 2.084121 0.000000 23 O 2.084120 2.332303 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): 1.7939431 0.9960174 0.9444794 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 376.3579598466 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.476332773287E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000986521 -0.000078917 0.000129192 2 6 -0.006577623 -0.000488285 0.003560279 3 6 -0.006577025 0.000488121 0.003559859 4 6 -0.000986373 0.000078952 0.000129022 5 1 0.000012215 0.000007501 -0.000055542 6 1 -0.001015608 -0.000048605 0.000583134 7 1 -0.001015524 0.000048582 0.000583086 8 1 0.000012224 -0.000007497 -0.000055553 9 6 -0.002288398 0.000021514 0.001109751 10 1 0.000252456 0.000010944 0.000306254 11 1 -0.000144839 -0.000048438 -0.000389710 12 6 -0.002288685 -0.000021565 0.001110032 13 1 0.000252428 -0.000010876 0.000306304 14 1 -0.000144863 0.000048380 -0.000389693 15 6 0.001671430 0.000000088 0.000326607 16 6 0.005780902 0.000024654 -0.003831188 17 6 0.005780852 -0.000024683 -0.003831124 18 1 0.000191102 0.000000032 0.000207861 19 1 0.000443508 0.000000571 -0.000283607 20 1 0.000443542 -0.000000574 -0.000283635 21 1 -0.000042961 -0.000000016 -0.000006623 22 8 0.003613638 -0.000099112 -0.001392058 23 8 0.003614126 0.000099227 -0.001392646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006577623 RMS 0.001942827 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 = 0.003886188 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38064 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057563 -0.730551 -0.672474 2 6 0 -1.392656 -1.417399 0.271271 3 6 0 -1.392731 1.417393 0.271197 4 6 0 -2.057603 0.730460 -0.672510 5 1 0 -2.570110 -1.223755 -1.494469 6 1 0 -1.297666 -2.501841 0.236330 7 1 0 -1.297803 2.501838 0.236201 8 1 0 -2.570183 1.223594 -1.494527 9 6 0 -0.767176 0.771428 1.471754 10 1 0 -1.312710 1.132668 2.370174 11 1 0 0.271669 1.150312 1.583108 12 6 0 -0.767148 -0.771338 1.471801 13 1 0 -1.312691 -1.132544 2.370231 14 1 0 0.271707 -1.150177 1.583202 15 6 0 2.386705 0.000043 0.394858 16 6 0 0.859322 -0.672574 -1.170788 17 6 0 0.859299 0.672499 -1.170837 18 1 0 3.438374 0.000046 0.077479 19 1 0 0.372716 -1.450439 -1.717439 20 1 0 0.372660 1.450308 -1.717537 21 1 0 2.209079 0.000082 1.476843 22 8 0 1.731983 1.166020 -0.183488 23 8 0 1.732015 -1.165996 -0.183398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.438479 2.834793 0.000000 4 C 1.461011 2.438478 1.343322 0.000000 5 H 1.087029 2.131134 3.388135 2.181108 0.000000 6 H 2.130924 1.089154 3.920542 3.442566 2.499657 7 H 3.442566 3.920542 1.089154 2.130923 4.300468 8 H 2.181108 3.388135 2.131134 1.087029 2.447349 9 C 2.918690 2.573587 1.499976 2.502948 4.003724 10 H 3.644735 3.303730 2.119712 3.158253 4.697792 11 H 3.748414 3.329269 2.136041 3.269495 4.814912 12 C 2.502947 1.499976 2.573587 2.918688 3.500587 13 H 3.158240 2.119710 3.303714 3.644715 4.065135 14 H 3.269504 2.136042 3.329284 3.748429 4.189678 15 C 4.628659 4.038315 4.038355 4.628678 5.444011 16 C 2.959712 2.775915 3.393969 3.274941 3.488492 17 C 3.274904 3.393914 2.775963 2.959731 3.932094 18 H 5.594776 5.038408 5.038450 5.594797 6.330134 19 H 2.741614 2.659436 3.911002 3.428505 2.959954 20 H 3.428453 3.910939 2.659465 2.741613 3.982495 21 H 4.832972 4.054030 4.054058 4.832985 5.759090 22 O 4.265764 4.079734 3.167612 3.845754 5.092907 23 O 3.845739 3.167569 4.079778 4.265792 4.497836 6 7 8 9 10 6 H 0.000000 7 H 5.003679 0.000000 8 H 4.300469 2.499656 0.000000 9 C 3.538642 2.191455 3.500587 0.000000 10 H 4.214638 2.535486 4.065147 1.111423 0.000000 11 H 4.197004 2.470633 4.189669 1.111373 1.769192 12 C 2.191455 3.538642 4.003722 1.542767 2.174846 13 H 2.535494 4.214622 4.697768 2.174846 2.265212 14 H 2.470626 4.197022 4.814930 2.187297 2.888094 15 C 4.456360 4.456428 5.444042 3.420775 4.344006 16 C 3.158923 4.087750 3.932145 3.422523 4.529353 17 C 4.087671 3.159008 3.488528 3.104592 4.179490 18 H 5.358614 5.358688 6.330168 4.497297 5.395561 19 H 2.777200 4.714641 3.982562 4.050556 5.120712 20 H 4.714559 2.777275 2.959976 3.454226 4.432917 21 H 4.482829 4.482878 5.759112 3.074589 3.805758 22 O 4.775796 3.337687 4.497863 3.023462 3.973973 23 O 3.337607 4.775863 5.092947 3.569187 4.590745 11 12 13 14 15 11 H 0.000000 12 C 2.187297 0.000000 13 H 2.888111 1.111423 0.000000 14 H 2.300489 1.111373 1.769192 0.000000 15 C 2.684852 3.420764 4.344005 2.684844 0.000000 16 C 3.354429 3.104583 4.179477 2.856197 2.288354 17 C 2.856190 3.422503 4.529335 3.354422 2.288355 18 H 3.690264 4.497286 5.395561 3.690257 1.098516 19 H 4.203299 3.454232 4.432911 3.315810 3.259119 20 H 3.315788 4.050525 5.120681 4.203284 3.259120 21 H 2.255633 3.074581 3.805765 2.255620 1.096467 22 O 2.292079 3.569173 4.590742 3.258585 1.456931 23 O 3.258594 3.023451 3.973962 2.292079 1.456931 16 17 18 19 20 16 C 0.000000 17 C 1.345073 0.000000 18 H 2.943144 2.943146 0.000000 19 H 1.068029 2.245530 3.837173 0.000000 20 H 2.245530 1.068029 3.837179 2.900747 0.000000 21 H 3.047009 3.047007 1.862628 3.959758 3.959754 22 O 2.262019 1.407124 2.083115 3.323623 2.069271 23 O 1.407124 2.262019 2.083116 2.069272 3.323624 21 22 23 21 H 0.000000 22 O 2.084162 0.000000 23 O 2.084161 2.332016 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): 1.7891237 0.9882987 0.9385838 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 375.8537803095 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.488474405633E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.001002107 -0.000064428 0.000176390 2 6 -0.005849643 -0.000349960 0.003119653 3 6 -0.005849136 0.000349828 0.003119308 4 6 -0.001001957 0.000064450 0.000176237 5 1 -0.000000826 0.000005238 -0.000041480 6 1 -0.000895016 -0.000024490 0.000508424 7 1 -0.000894943 0.000024471 0.000508385 8 1 -0.000000813 -0.000005236 -0.000041494 9 6 -0.002221280 0.000018833 0.001047448 10 1 0.000195491 0.000010173 0.000261093 11 1 -0.000153640 -0.000043283 -0.000327602 12 6 -0.002221536 -0.000018876 0.001047686 13 1 0.000195463 -0.000010116 0.000261134 14 1 -0.000153662 0.000043231 -0.000327585 15 6 0.001580121 0.000000077 0.000271150 16 6 0.005126466 0.000017539 -0.003278966 17 6 0.005126445 -0.000017552 -0.003278928 18 1 0.000180808 0.000000029 0.000203852 19 1 0.000407804 0.000000980 -0.000256546 20 1 0.000407835 -0.000000981 -0.000256570 21 1 -0.000050865 -0.000000014 -0.000013391 22 8 0.003537274 -0.000073078 -0.001438845 23 8 0.003537717 0.000073164 -0.001439352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849643 RMS 0.001749701 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 = 0.004081658 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.63834 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060354 -0.730637 -0.672025 2 6 0 -1.407485 -1.418180 0.279185 3 6 0 -1.407559 1.418174 0.279111 4 6 0 -2.060394 0.730545 -0.672061 5 1 0 -2.570416 -1.223645 -1.495726 6 1 0 -1.324380 -2.503823 0.251483 7 1 0 -1.324515 2.503820 0.251353 8 1 0 -2.570489 1.223484 -1.495784 9 6 0 -0.773086 0.771413 1.474449 10 1 0 -1.307823 1.133275 2.378818 11 1 0 0.267664 1.149284 1.573638 12 6 0 -0.773059 -0.771323 1.474496 13 1 0 -1.307804 -1.133148 2.378875 14 1 0 0.267701 -1.149152 1.573733 15 6 0 2.390853 0.000043 0.395527 16 6 0 0.872333 -0.672515 -1.178990 17 6 0 0.872311 0.672440 -1.179038 18 1 0 3.444241 0.000047 0.083883 19 1 0 0.385087 -1.450360 -1.725079 20 1 0 0.385032 1.450229 -1.725177 21 1 0 2.207326 0.000082 1.476542 22 8 0 1.739056 1.165908 -0.186416 23 8 0 1.739089 -1.165883 -0.186326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343039 0.000000 3 C 2.438890 2.836354 0.000000 4 C 1.461182 2.438890 1.343039 0.000000 5 H 1.087062 2.130859 3.388434 2.181148 0.000000 6 H 2.130426 1.089172 3.922976 3.443224 2.498840 7 H 3.443224 3.922977 1.089172 2.130426 4.300994 8 H 2.181148 3.388434 2.130859 1.087062 2.447130 9 C 2.919000 2.573992 1.499896 2.503266 4.004072 10 H 3.653506 3.305800 2.121293 3.168030 4.707579 11 H 3.741226 3.327703 2.134122 3.261650 4.806921 12 C 2.503265 1.499897 2.573992 2.918998 3.501044 13 H 3.168018 2.121291 3.305784 3.653486 4.076139 14 H 3.261660 2.134123 3.327718 3.741241 4.181153 15 C 4.635386 4.056140 4.056178 4.635405 5.448711 16 C 2.976751 2.807110 3.419788 3.290357 3.500942 17 C 3.290321 3.419734 2.807156 2.976770 3.943070 18 H 5.604093 5.058533 5.058573 5.604114 6.337877 19 H 2.758098 2.689131 3.931773 3.441740 2.973046 20 H 3.441688 3.931712 2.689160 2.758098 3.992108 21 H 4.833569 4.063495 4.063523 4.833582 5.758360 22 O 4.274133 4.098173 3.190853 3.855025 5.098609 23 O 3.855011 3.190812 4.098216 4.274161 4.504409 6 7 8 9 10 6 H 0.000000 7 H 5.007643 0.000000 8 H 4.300995 2.498839 0.000000 9 C 3.539314 2.191181 3.501044 0.000000 10 H 4.213586 2.530767 4.076150 1.111203 0.000000 11 H 4.198558 2.473507 4.181145 1.111659 1.769387 12 C 2.191181 3.539314 4.004070 1.542736 2.175146 13 H 2.530775 4.213569 4.707555 2.175147 2.266423 14 H 2.473500 4.198577 4.806939 2.186701 2.887890 15 C 4.482527 4.482593 5.448741 3.430684 4.347167 16 C 3.197732 4.118389 3.943120 3.439923 4.546642 17 C 4.118311 3.197814 3.500978 3.123799 4.198058 18 H 5.388617 5.388688 6.337912 4.507163 5.397503 19 H 2.817598 4.739679 3.992173 4.063817 5.136446 20 H 4.739599 2.817672 2.973069 3.469817 4.450729 21 H 4.499251 4.499299 5.758381 3.078605 3.801908 22 O 4.800346 3.371516 4.504435 3.037261 3.983084 23 O 3.371439 4.800412 5.098649 3.580825 4.598887 11 12 13 14 15 11 H 0.000000 12 C 2.186702 0.000000 13 H 2.887907 1.111203 0.000000 14 H 2.298436 1.111658 1.769386 0.000000 15 C 2.686379 3.430673 4.347167 2.686372 0.000000 16 C 3.355822 3.123791 4.198046 2.858365 2.288524 17 C 2.858357 3.439904 4.546625 3.355816 2.288524 18 H 3.691986 4.507154 5.397504 3.691980 1.098521 19 H 4.201603 3.469823 4.450724 3.314614 3.259407 20 H 3.314593 4.063788 5.136417 4.201590 3.259408 21 H 2.256631 3.078598 3.801915 2.256619 1.096483 22 O 2.294136 3.580812 4.598884 3.259219 1.456961 23 O 3.259228 3.037251 3.983075 2.294138 1.456961 16 17 18 19 20 16 C 0.000000 17 C 1.344955 0.000000 18 H 2.943110 2.943112 0.000000 19 H 1.068019 2.245400 3.838547 0.000000 20 H 2.245400 1.068019 3.838552 2.900588 0.000000 21 H 3.047367 3.047366 1.862648 3.959130 3.959127 22 O 2.261904 1.407145 2.083254 3.323488 2.069301 23 O 1.407146 2.261905 2.083255 2.069301 3.323488 21 22 23 21 H 0.000000 22 O 2.084192 0.000000 23 O 2.084191 2.331791 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): 1.7845931 0.9804318 0.9325040 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 375.3435777727 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499333872424E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.001021908 -0.000053237 0.000222783 2 6 -0.005175924 -0.000245779 0.002712749 3 6 -0.005175495 0.000245671 0.002712466 4 6 -0.001021763 0.000053249 0.000222645 5 1 -0.000013177 0.000003767 -0.000029009 6 1 -0.000780922 -0.000006812 0.000437930 7 1 -0.000780859 0.000006797 0.000437897 8 1 -0.000013161 -0.000003765 -0.000029023 9 6 -0.002143816 0.000016996 0.000980435 10 1 0.000143945 0.000009211 0.000221269 11 1 -0.000158352 -0.000038511 -0.000270643 12 6 -0.002144041 -0.000017033 0.000980635 13 1 0.000143917 -0.000009163 0.000221303 14 1 -0.000158372 0.000038464 -0.000270626 15 6 0.001493384 0.000000067 0.000222020 16 6 0.004535636 0.000012489 -0.002794199 17 6 0.004535627 -0.000012493 -0.002794175 18 1 0.000169865 0.000000026 0.000197643 19 1 0.000371097 0.000001166 -0.000228480 20 1 0.000371122 -0.000001166 -0.000228499 21 1 -0.000055403 -0.000000013 -0.000019500 22 8 0.003439103 -0.000050522 -0.001452593 23 8 0.003439495 0.000050589 -0.001453026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005175924 RMS 0.001574438 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 = 0.004213792 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89604 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063542 -0.730705 -0.671384 2 6 0 -1.422141 -1.418787 0.286872 3 6 0 -1.422213 1.418780 0.286796 4 6 0 -2.063582 0.730614 -0.671421 5 1 0 -2.571192 -1.223562 -1.496702 6 1 0 -1.350366 -2.505402 0.266030 7 1 0 -1.350499 2.505398 0.265899 8 1 0 -2.571264 1.223401 -1.496761 9 6 0 -0.779455 0.771397 1.477265 10 1 0 -1.304026 1.133881 2.387061 11 1 0 0.262977 1.148269 1.564952 12 6 0 -0.779428 -0.771307 1.477313 13 1 0 -1.304008 -1.133753 2.387120 14 1 0 0.263013 -1.148138 1.565048 15 6 0 2.395243 0.000044 0.396135 16 6 0 0.885217 -0.672466 -1.186804 17 6 0 0.885195 0.672391 -1.186852 18 1 0 3.450468 0.000048 0.090780 19 1 0 0.397635 -1.450270 -1.732642 20 1 0 0.397581 1.450139 -1.732741 21 1 0 2.205251 0.000082 1.476058 22 8 0 1.746729 1.165828 -0.189694 23 8 0 1.746762 -1.165804 -0.189606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342798 0.000000 3 C 2.439200 2.837566 0.000000 4 C 1.461318 2.439199 1.342798 0.000000 5 H 1.087091 2.130626 3.388656 2.181183 0.000000 6 H 2.130004 1.089183 3.924894 3.443732 2.498150 7 H 3.443732 3.924895 1.089183 2.130003 4.301394 8 H 2.181183 3.388656 2.130625 1.087091 2.446964 9 C 2.919227 2.574293 1.499820 2.503498 4.004331 10 H 3.661644 3.307697 2.122793 3.177084 4.716658 11 H 3.734225 3.326092 2.132305 3.254025 4.799148 12 C 2.503497 1.499820 2.574293 2.919225 3.501388 13 H 3.177072 2.122791 3.307681 3.661624 4.086305 14 H 3.254035 2.132306 3.326107 3.734240 4.172856 15 C 4.642667 4.073995 4.074033 4.642686 5.453946 16 C 2.994033 2.837713 3.445148 3.306005 3.513760 17 C 3.305969 3.445095 2.837758 2.994051 3.954397 18 H 5.614197 5.078766 5.078804 5.614217 6.346473 19 H 2.775146 2.718641 3.952395 3.455435 2.986804 20 H 3.455385 3.952336 2.718669 2.775146 4.002250 21 H 4.834061 4.072508 4.072535 4.834074 5.757518 22 O 4.283343 4.116926 3.214533 3.865222 5.105085 23 O 3.865209 3.214495 4.116969 4.283371 4.511825 6 7 8 9 10 6 H 0.000000 7 H 5.010800 0.000000 8 H 4.301395 2.498149 0.000000 9 C 3.539836 2.190950 3.501388 0.000000 10 H 4.212517 2.526371 4.086316 1.110990 0.000000 11 H 4.199927 2.476417 4.172847 1.111928 1.769623 12 C 2.190950 3.539837 4.004329 1.542704 2.175451 13 H 2.526379 4.212500 4.716635 2.175451 2.267634 14 H 2.476410 4.199945 4.799167 2.186106 2.887721 15 C 4.508190 4.508253 5.453976 3.441299 4.351318 16 C 3.235462 4.148204 3.954447 3.457331 4.563791 17 C 4.148128 3.235541 3.513796 3.142989 4.216458 18 H 5.418118 5.418186 6.346506 4.517695 5.400343 19 H 2.857184 4.764184 4.002314 4.077358 5.152227 20 H 4.764106 2.857256 2.986827 3.485720 4.468585 21 H 4.514867 4.514915 5.757539 3.082758 3.798743 22 O 4.824688 3.405119 4.511851 3.052201 3.993469 23 O 3.405045 4.824752 5.105125 3.593463 4.608152 11 12 13 14 15 11 H 0.000000 12 C 2.186107 0.000000 13 H 2.887737 1.110990 0.000000 14 H 2.296408 1.111928 1.769623 0.000000 15 C 2.689074 3.441289 4.351319 2.689068 0.000000 16 C 3.357741 3.142982 4.216447 2.861135 2.288699 17 C 2.861126 3.457313 4.563775 3.357736 2.288699 18 H 3.694821 4.517686 5.400345 3.694816 1.098518 19 H 4.200556 3.485725 4.468580 3.314237 3.259684 20 H 3.314215 4.077330 5.152199 4.200544 3.259684 21 H 2.258023 3.082751 3.798752 2.258011 1.096509 22 O 2.297958 3.593449 4.608149 3.261130 1.456990 23 O 3.261139 3.052193 3.993462 2.297963 1.456990 16 17 18 19 20 16 C 0.000000 17 C 1.344857 0.000000 18 H 2.943639 2.943640 0.000000 19 H 1.068014 2.245282 3.840323 0.000000 20 H 2.245282 1.068014 3.840328 2.900409 0.000000 21 H 3.047235 3.047234 1.862676 3.958124 3.958122 22 O 2.261803 1.407140 2.083372 3.323358 2.069305 23 O 1.407140 2.261804 2.083372 2.069305 3.323359 21 22 23 21 H 0.000000 22 O 2.084211 0.000000 23 O 2.084211 2.331631 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): 1.7803548 0.9724213 0.9262330 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 374.8270794038 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.509027908128E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.001044324 -0.000044158 0.000265175 2 6 -0.004555572 -0.000168848 0.002339642 3 6 -0.004555210 0.000168761 0.002339409 4 6 -0.001044187 0.000044163 0.000265053 5 1 -0.000025042 0.000002819 -0.000017945 6 1 -0.000674554 0.000005199 0.000372509 7 1 -0.000674499 -0.000005211 0.000372481 8 1 -0.000025025 -0.000002818 -0.000017959 9 6 -0.002055306 0.000015500 0.000909814 10 1 0.000098265 0.000008186 0.000186478 11 1 -0.000159276 -0.000034030 -0.000219165 12 6 -0.002055504 -0.000015532 0.000909980 13 1 0.000098239 -0.000008146 0.000186506 14 1 -0.000159294 0.000033988 -0.000219149 15 6 0.001411414 0.000000057 0.000178288 16 6 0.004004754 0.000008870 -0.002370646 17 6 0.004004753 -0.000008864 -0.002370630 18 1 0.000158432 0.000000023 0.000189232 19 1 0.000334639 0.000001201 -0.000200608 20 1 0.000334660 -0.000001200 -0.000200624 21 1 -0.000056684 -0.000000011 -0.000024921 22 8 0.003319490 -0.000032170 -0.001436277 23 8 0.003319832 0.000032222 -0.001436643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555572 RMS 0.001415463 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 = 0.004267773 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.15374 # 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 -2.067191 -0.730759 -0.670525 2 6 0 -1.436572 -1.419248 0.294285 3 6 0 -1.436644 1.419241 0.294209 4 6 0 -2.067230 0.730667 -0.670563 5 1 0 -2.572527 -1.223496 -1.497365 6 1 0 -1.375437 -2.506622 0.279844 7 1 0 -1.375569 2.506618 0.279711 8 1 0 -2.572598 1.223336 -1.497424 9 6 0 -0.786281 0.771382 1.480189 10 1 0 -1.301403 1.134476 2.394881 11 1 0 0.257622 1.147267 1.557137 12 6 0 -0.786255 -0.771293 1.480237 13 1 0 -1.301387 -1.134347 2.394940 14 1 0 0.257658 -1.147138 1.557233 15 6 0 2.399898 0.000044 0.396674 16 6 0 0.897973 -0.672426 -1.194226 17 6 0 0.897950 0.672351 -1.194274 18 1 0 3.457056 0.000048 0.098122 19 1 0 0.410275 -1.450176 -1.740039 20 1 0 0.410221 1.450045 -1.740138 21 1 0 2.202922 0.000081 1.475381 22 8 0 1.755003 1.165779 -0.193300 23 8 0 1.755038 -1.165755 -0.193212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439426 2.838489 0.000000 4 C 1.461426 2.439426 1.342593 0.000000 5 H 1.087115 2.130428 3.388809 2.181212 0.000000 6 H 2.129652 1.089187 3.926366 3.444110 2.497580 7 H 3.444110 3.926366 1.089187 2.129651 4.301681 8 H 2.181211 3.388809 2.130428 1.087115 2.446832 9 C 2.919371 2.574511 1.499747 2.503641 4.004503 10 H 3.669093 3.309423 2.124194 3.185356 4.724973 11 H 3.727495 3.324468 2.130608 3.246712 4.791685 12 C 2.503641 1.499747 2.574511 2.919370 3.501624 13 H 3.185344 2.124193 3.309407 3.669074 4.095581 14 H 3.246722 2.130610 3.324483 3.727510 4.164895 15 C 4.650578 4.091867 4.091903 4.650596 5.459803 16 C 3.011621 2.867666 3.470006 3.321946 3.527030 17 C 3.321911 3.469955 2.867709 3.011639 3.966146 18 H 5.625140 5.099066 5.099103 5.625160 6.355983 19 H 2.792715 2.747776 3.972760 3.469566 3.001230 20 H 3.469517 3.972702 2.747804 2.792716 4.012923 21 H 4.834553 4.081103 4.081130 4.834566 5.756673 22 O 4.293457 4.135971 3.238598 3.876412 5.112411 23 O 3.876401 3.238562 4.136014 4.293485 4.520173 6 7 8 9 10 6 H 0.000000 7 H 5.013240 0.000000 8 H 4.301681 2.497579 0.000000 9 C 3.540233 2.190764 3.501624 0.000000 10 H 4.211468 2.522343 4.095592 1.110788 0.000000 11 H 4.201104 2.479307 4.164886 1.112180 1.769898 12 C 2.190764 3.540233 4.004502 1.542675 2.175754 13 H 2.522352 4.211451 4.724950 2.175755 2.268823 14 H 2.479299 4.201122 4.791705 2.185512 2.887575 15 C 4.533231 4.533292 5.459833 3.452637 4.356535 16 C 3.271933 4.177056 3.966195 3.474735 4.580812 17 C 4.176982 3.272010 3.527066 3.162150 4.234707 18 H 5.446964 5.447029 6.356016 4.528904 5.404161 19 H 2.895647 4.787989 4.012986 4.091079 5.167961 20 H 4.787914 2.895718 3.001253 3.501814 4.486382 21 H 4.529628 4.529674 5.756694 3.087112 3.796397 22 O 4.848717 3.438323 4.520198 3.068263 4.005157 23 O 3.438253 4.848780 5.112451 3.607086 4.618562 11 12 13 14 15 11 H 0.000000 12 C 2.185513 0.000000 13 H 2.887592 1.110788 0.000000 14 H 2.294405 1.112179 1.769898 0.000000 15 C 2.692980 3.452628 4.356537 2.692975 0.000000 16 C 3.360257 3.162143 4.234698 2.864591 2.288877 17 C 2.864581 3.474718 4.580796 3.360254 2.288878 18 H 3.698812 4.528896 5.404165 3.698809 1.098506 19 H 4.200164 3.501820 4.486377 3.314684 3.259951 20 H 3.314662 4.091053 5.167935 4.200154 3.259952 21 H 2.259848 3.087106 3.796406 2.259837 1.096543 22 O 2.303589 3.607072 4.618559 3.264352 1.457017 23 O 3.264360 3.068257 4.005153 2.303595 1.457017 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 2.944706 2.944707 0.000000 19 H 1.068015 2.245174 3.842507 0.000000 20 H 2.245174 1.068015 3.842511 2.900221 0.000000 21 H 3.046631 3.046630 1.862711 3.956735 3.956733 22 O 2.261715 1.407111 2.083468 3.323239 2.069288 23 O 1.407111 2.261715 2.083468 2.069288 3.323239 21 22 23 21 H 0.000000 22 O 2.084221 0.000000 23 O 2.084221 2.331534 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): 1.7764139 0.9642750 0.9197674 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 374.3042078349 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.517666869225E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=5.43D-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 -0.001067242 -0.000036405 0.000301109 2 6 -0.003987909 -0.000113244 0.002000361 3 6 -0.003987600 0.000113172 0.002000168 4 6 -0.001067121 0.000036404 0.000301004 5 1 -0.000036409 0.000002194 -0.000008222 6 1 -0.000576788 0.000012433 0.000312769 7 1 -0.000576740 -0.000012441 0.000312745 8 1 -0.000036392 -0.000002194 -0.000008235 9 6 -0.001955613 0.000014035 0.000836430 10 1 0.000058749 0.000007167 0.000156335 11 1 -0.000156824 -0.000029771 -0.000173424 12 6 -0.001955785 -0.000014065 0.000836569 13 1 0.000058725 -0.000007134 0.000156358 14 1 -0.000156839 0.000029736 -0.000173409 15 6 0.001334288 0.000000051 0.000139059 16 6 0.003529609 0.000006266 -0.002001980 17 6 0.003529609 -0.000006254 -0.002001968 18 1 0.000146712 0.000000020 0.000178699 19 1 0.000299369 0.000001137 -0.000173804 20 1 0.000299386 -0.000001135 -0.000173816 21 1 -0.000054919 -0.000000010 -0.000029602 22 8 0.003179723 -0.000018100 -0.001393421 23 8 0.003180012 0.000018140 -0.001393724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987909 RMS 0.001271259 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 = 0.004234326 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41143 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071367 -0.730801 -0.669427 2 6 0 -1.450728 -1.419591 0.301380 3 6 0 -1.450799 1.419583 0.301303 4 6 0 -2.071406 0.730710 -0.669464 5 1 0 -2.574522 -1.223442 -1.497682 6 1 0 -1.399420 -2.507534 0.292808 7 1 0 -1.399549 2.507529 0.292674 8 1 0 -2.574592 1.223281 -1.497742 9 6 0 -0.793549 0.771371 1.483197 10 1 0 -1.300014 1.135050 2.402253 11 1 0 0.251630 1.146283 1.550261 12 6 0 -0.793524 -0.771281 1.483247 13 1 0 -1.299999 -1.134919 2.402313 14 1 0 0.251666 -1.146155 1.550358 15 6 0 2.404842 0.000044 0.397137 16 6 0 0.910597 -0.672393 -1.201252 17 6 0 0.910575 0.672318 -1.201300 18 1 0 3.464001 0.000049 0.105835 19 1 0 0.422931 -1.450081 -1.747190 20 1 0 0.422879 1.449950 -1.747290 21 1 0 2.200437 0.000081 1.474503 22 8 0 1.763872 1.165759 -0.197200 23 8 0 1.763907 -1.165734 -0.197113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439585 2.839174 0.000000 4 C 1.461511 2.439585 1.342420 0.000000 5 H 1.087137 2.130261 3.388906 2.181233 0.000000 6 H 2.129363 1.089186 3.927462 3.444380 2.497121 7 H 3.444381 3.927462 1.089186 2.129363 4.301869 8 H 2.181233 3.388906 2.130261 1.087137 2.446722 9 C 2.919440 2.574663 1.499677 2.503702 4.004595 10 H 3.675813 3.310977 2.125484 3.192802 4.732478 11 H 3.721125 3.322865 2.129049 3.239811 4.784630 12 C 2.503702 1.499677 2.574662 2.919439 3.501762 13 H 3.192790 2.125483 3.310961 3.675794 4.103926 14 H 3.239822 2.129051 3.322880 3.721142 4.157386 15 C 4.659200 4.109739 4.109774 4.659218 5.466381 16 C 3.029581 2.896906 3.494314 3.338239 3.540845 17 C 3.338205 3.494264 2.896948 3.029599 3.978397 18 H 5.636974 5.119393 5.119428 5.636993 6.366471 19 H 2.810776 2.776359 3.992763 3.484115 3.016346 20 H 3.484068 3.992708 2.776387 2.810777 4.024144 21 H 4.835177 4.089339 4.089365 4.835190 5.755964 22 O 4.304532 4.155270 3.262980 3.888658 5.120664 23 O 3.888647 3.262946 4.155312 4.304561 4.529545 6 7 8 9 10 6 H 0.000000 7 H 5.015062 0.000000 8 H 4.301869 2.497120 0.000000 9 C 3.540525 2.190622 3.501762 0.000000 10 H 4.210470 2.518716 4.103936 1.110600 0.000000 11 H 4.202086 2.482117 4.157377 1.112411 1.770203 12 C 2.190623 3.540526 4.004594 1.542651 2.176052 13 H 2.518724 4.210452 4.732455 2.176052 2.269968 14 H 2.482109 4.202104 4.784650 2.184923 2.887443 15 C 4.557548 4.557607 5.466411 3.464705 4.362876 16 C 3.306982 4.204818 3.978446 3.492111 4.597706 17 C 4.204746 3.307057 3.540879 3.181254 4.252813 18 H 5.475015 5.475078 6.366503 4.540793 5.409030 19 H 2.932705 4.810940 4.024206 4.104884 5.183562 20 H 4.810867 2.932775 3.016369 3.517984 4.504023 21 H 4.543512 4.543557 5.755985 3.091750 3.795001 22 O 4.872330 3.470959 4.529569 3.085398 4.018146 23 O 3.470891 4.872392 5.120704 3.621657 4.630110 11 12 13 14 15 11 H 0.000000 12 C 2.184923 0.000000 13 H 2.887460 1.110600 0.000000 14 H 2.292438 1.112410 1.770203 0.000000 15 C 2.698125 3.464697 4.362880 2.698121 0.000000 16 C 3.363427 3.181248 4.252805 2.868797 2.289058 17 C 2.868786 3.492094 4.597691 3.363424 2.289058 18 H 3.703990 4.540786 5.409035 3.703988 1.098487 19 H 4.200431 3.517990 4.504019 3.315950 3.260210 20 H 3.315928 4.104859 5.183537 4.200423 3.260211 21 H 2.262159 3.091744 3.795010 2.262149 1.096585 22 O 2.311032 3.621643 4.630107 3.268894 1.457041 23 O 3.268901 3.085394 4.018144 2.311041 1.457041 16 17 18 19 20 16 C 0.000000 17 C 1.344711 0.000000 18 H 2.946273 2.946274 0.000000 19 H 1.068019 2.245076 3.845085 0.000000 20 H 2.245076 1.068019 3.845089 2.900030 0.000000 21 H 3.045582 3.045582 1.862753 3.954971 3.954969 22 O 2.261637 1.407060 2.083542 3.323132 2.069253 23 O 1.407060 2.261637 2.083542 2.069253 3.323132 21 22 23 21 H 0.000000 22 O 2.084222 0.000000 23 O 2.084222 2.331493 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): 1.7727772 0.9560040 0.9131081 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 373.7751323955 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525354180400E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=6.07D-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= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-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 -0.001088188 -0.000029500 0.000328930 2 6 -0.003472363 -0.000074045 0.001694768 3 6 -0.003472100 0.000073986 0.001694607 4 6 -0.001088079 0.000029494 0.000328839 5 1 -0.000047120 0.000001759 0.000000175 6 1 -0.000488222 0.000015840 0.000259107 7 1 -0.000488181 -0.000015846 0.000259087 8 1 -0.000047103 -0.000001760 0.000000164 9 6 -0.001845294 0.000012439 0.000760982 10 1 0.000025557 0.000006193 0.000130405 11 1 -0.000151493 -0.000025704 -0.000133593 12 6 -0.001845443 -0.000012468 0.000761099 13 1 0.000025535 -0.000006166 0.000130424 14 1 -0.000151506 0.000025673 -0.000133580 15 6 0.001262015 0.000000042 0.000103543 16 6 0.003105701 0.000004374 -0.001682036 17 6 0.003105697 -0.000004357 -0.001682022 18 1 0.000134966 0.000000017 0.000166203 19 1 0.000265957 0.000001016 -0.000148676 20 1 0.000265970 -0.000001014 -0.000148685 21 1 -0.000050424 -0.000000008 -0.000033460 22 8 0.003021939 -0.000008004 -0.001328015 23 8 0.003022179 0.000008038 -0.001328264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472363 RMS 0.001140423 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 = 0.004112930 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66912 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076136 -0.730835 -0.668074 2 6 0 -1.464562 -1.419840 0.308115 3 6 0 -1.464631 1.419832 0.308037 4 6 0 -2.076174 0.730744 -0.668112 5 1 0 -2.577280 -1.223394 -1.497621 6 1 0 -1.422163 -2.508188 0.304825 7 1 0 -1.422291 2.508183 0.304690 8 1 0 -2.577350 1.223233 -1.497682 9 6 0 -0.801231 0.771362 1.486264 10 1 0 -1.299886 1.135591 2.409157 11 1 0 0.245047 1.145322 1.544367 12 6 0 -0.801207 -0.771272 1.486314 13 1 0 -1.299871 -1.135459 2.409219 14 1 0 0.245082 -1.145196 1.544465 15 6 0 2.410105 0.000044 0.397510 16 6 0 0.923089 -0.672366 -1.207875 17 6 0 0.923066 0.672291 -1.207923 18 1 0 3.471299 0.000050 0.113817 19 1 0 0.435539 -1.449987 -1.754023 20 1 0 0.435487 1.449857 -1.754124 21 1 0 2.197917 0.000080 1.473420 22 8 0 1.773314 1.165762 -0.201350 23 8 0 1.773349 -1.165738 -0.201263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439692 2.839671 0.000000 4 C 1.461578 2.439692 1.342272 0.000000 5 H 1.087156 2.130121 3.388957 2.181248 0.000000 6 H 2.129131 1.089179 3.928251 3.444564 2.496759 7 H 3.444564 3.928251 1.089179 2.129131 4.301975 8 H 2.181248 3.388957 2.130121 1.087156 2.446627 9 C 2.919443 2.574763 1.499611 2.503691 4.004619 10 H 3.681774 3.312359 2.126650 3.199393 4.739142 11 H 3.715205 3.321316 2.127643 3.233420 4.778079 12 C 2.503691 1.499611 2.574763 2.919443 3.501816 13 H 3.199381 2.126648 3.312344 3.681755 4.111314 14 H 3.233431 2.127645 3.321331 3.715222 4.150437 15 C 4.668620 4.127602 4.127636 4.668637 5.473786 16 C 3.047975 2.925375 3.518023 3.354943 3.555301 17 C 3.354909 3.517975 2.925415 3.047992 3.991237 18 H 5.649741 5.139704 5.139738 5.649760 6.377998 19 H 2.829307 2.804230 4.012306 3.499071 3.032188 20 H 3.499024 4.012252 2.804257 2.829309 4.035942 21 H 4.836090 4.097299 4.097325 4.836102 5.755561 22 O 4.316616 4.174773 3.287600 3.902008 5.129917 23 O 3.901998 3.287568 4.174814 4.316644 4.540027 6 7 8 9 10 6 H 0.000000 7 H 5.016371 0.000000 8 H 4.301976 2.496758 0.000000 9 C 3.540735 2.190520 3.501816 0.000000 10 H 4.209548 2.515506 4.111324 1.110428 0.000000 11 H 4.202879 2.484794 4.150428 1.112619 1.770529 12 C 2.190521 3.540735 4.004618 1.542634 2.176338 13 H 2.515515 4.209531 4.739119 2.176339 2.271050 14 H 2.484786 4.202897 4.778099 2.184342 2.887318 15 C 4.581059 4.581117 5.473814 3.477498 4.370380 16 C 3.340466 4.231377 3.991285 3.509418 4.614461 17 C 4.231307 3.340539 3.555335 3.200260 4.270765 18 H 5.502156 5.502216 6.378029 4.553356 5.415002 19 H 2.968115 4.832902 4.036003 4.118672 5.198941 20 H 4.832831 2.968182 3.032211 3.534111 4.521414 21 H 4.556535 4.556579 5.755582 3.096761 3.794682 22 O 4.895426 3.502864 4.540050 3.103526 4.032395 23 O 3.502799 4.895487 5.129957 3.637110 4.642756 11 12 13 14 15 11 H 0.000000 12 C 2.184342 0.000000 13 H 2.887335 1.110428 0.000000 14 H 2.290518 1.112619 1.770529 0.000000 15 C 2.704518 3.477491 4.370384 2.704515 0.000000 16 C 3.367279 3.200255 4.270758 2.873784 2.289238 17 C 2.873773 3.509402 4.614447 3.367278 2.289239 18 H 3.710367 4.553349 5.415008 3.710366 1.098460 19 H 4.201345 3.534116 4.521411 3.318011 3.260459 20 H 3.317989 4.118648 5.198917 4.201338 3.260460 21 H 2.265020 3.096756 3.794692 2.265010 1.096634 22 O 2.320246 3.637096 4.642752 3.274735 1.457064 23 O 3.274741 3.103524 4.032396 2.320257 1.457064 16 17 18 19 20 16 C 0.000000 17 C 1.344657 0.000000 18 H 2.948285 2.948286 0.000000 19 H 1.068025 2.244988 3.848022 0.000000 20 H 2.244988 1.068025 3.848025 2.899844 0.000000 21 H 3.044128 3.044127 1.862799 3.952855 3.952853 22 O 2.261568 1.406991 2.083595 3.323038 2.069202 23 O 1.406991 2.261568 2.083595 2.069202 3.323038 21 22 23 21 H 0.000000 22 O 2.084216 0.000000 23 O 2.084215 2.331500 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): 1.7694532 0.9476232 0.9062606 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 373.2403103397 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.532186052808E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=5.17D-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 -0.001104543 -0.000023215 0.000347781 2 6 -0.003008345 -0.000047230 0.001422473 3 6 -0.003008123 0.000047180 0.001422339 4 6 -0.001104446 0.000023207 0.000347703 5 1 -0.000056922 0.000001433 0.000007242 6 1 -0.000409211 0.000016387 0.000211712 7 1 -0.000409176 -0.000016391 0.000211694 8 1 -0.000056908 -0.000001434 0.000007232 9 6 -0.001725590 0.000010705 0.000684150 10 1 -0.000001303 0.000005283 0.000108217 11 1 -0.000143846 -0.000021835 -0.000099762 12 6 -0.001725719 -0.000010731 0.000684250 13 1 -0.000001321 -0.000005261 0.000108233 14 1 -0.000143858 0.000021808 -0.000099749 15 6 0.001194567 0.000000035 0.000071130 16 6 0.002728436 0.000002985 -0.001405022 17 6 0.002728437 -0.000002963 -0.001405009 18 1 0.000123490 0.000000014 0.000152000 19 1 0.000234842 0.000000864 -0.000125597 20 1 0.000234851 -0.000000863 -0.000125602 21 1 -0.000043596 -0.000000007 -0.000036393 22 8 0.002849043 -0.000001343 -0.001244408 23 8 0.002849243 0.000001371 -0.001244612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008345 RMS 0.001021703 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 = 0.003916210 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.92681 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081556 -0.730861 -0.666461 2 6 0 -1.478032 -1.420016 0.314450 3 6 0 -1.478101 1.420008 0.314372 4 6 0 -2.081594 0.730769 -0.666499 5 1 0 -2.580903 -1.223351 -1.497155 6 1 0 -1.443553 -2.508638 0.315821 7 1 0 -1.443679 2.508632 0.315685 8 1 0 -2.580972 1.223190 -1.497216 9 6 0 -0.809283 0.771356 1.489354 10 1 0 -1.301006 1.136092 2.415577 11 1 0 0.237932 1.144394 1.539466 12 6 0 -0.809260 -0.771267 1.489404 13 1 0 -1.300992 -1.135958 2.415639 14 1 0 0.237966 -1.144269 1.539564 15 6 0 2.415716 0.000044 0.397779 16 6 0 0.935443 -0.672344 -1.214085 17 6 0 0.935420 0.672268 -1.214133 18 1 0 3.478944 0.000051 0.121939 19 1 0 0.448041 -1.449899 -1.760476 20 1 0 0.447989 1.449768 -1.760577 21 1 0 2.195513 0.000080 1.472130 22 8 0 1.783295 1.165785 -0.205698 23 8 0 1.783331 -1.165761 -0.205613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439759 2.840023 0.000000 4 C 1.461630 2.439759 1.342148 0.000000 5 H 1.087174 2.130003 3.388974 2.181258 0.000000 6 H 2.128947 1.089169 3.928798 3.444678 2.496480 7 H 3.444678 3.928798 1.089169 2.128947 4.302018 8 H 2.181258 3.388974 2.130003 1.087174 2.446541 9 C 2.919395 2.574827 1.499550 2.503622 4.004588 10 H 3.686967 3.313572 2.127683 3.205120 4.744953 11 H 3.709814 3.319849 2.126403 3.227626 4.772119 12 C 2.503622 1.499550 2.574827 2.919395 3.501805 13 H 3.205109 2.127681 3.313556 3.686948 4.117738 14 H 3.227637 2.126404 3.319864 3.709831 4.144146 15 C 4.678919 4.145454 4.145487 4.678936 5.482123 16 C 3.066855 2.953014 3.541088 3.372104 3.570494 17 C 3.372071 3.541041 2.953053 3.066871 4.004747 18 H 5.663476 5.159967 5.160000 5.663494 6.390612 19 H 2.848288 2.831248 4.031299 3.514420 3.048797 20 H 3.514375 4.031247 2.831275 2.848290 4.048350 21 H 4.837475 4.105099 4.105124 4.837488 5.755657 22 O 4.329739 4.194422 3.312371 3.916496 5.140239 23 O 3.916487 3.312341 4.194463 4.329768 4.551696 6 7 8 9 10 6 H 0.000000 7 H 5.017270 0.000000 8 H 4.302019 2.496479 0.000000 9 C 3.540881 2.190453 3.501804 0.000000 10 H 4.208723 2.512721 4.117748 1.110275 0.000000 11 H 4.203492 2.487288 4.144136 1.112803 1.770867 12 C 2.190453 3.540881 4.004587 1.542622 2.176609 13 H 2.512730 4.208706 4.744930 2.176609 2.272050 14 H 2.487280 4.203510 4.772139 2.183775 2.887192 15 C 4.603711 4.603768 5.482151 3.491000 4.379056 16 C 3.372271 4.256644 4.004795 3.526602 4.631046 17 C 4.256576 3.372341 3.570527 3.219107 4.288534 18 H 5.528299 5.528357 6.390642 4.566577 5.422110 19 H 3.001677 4.853762 4.048410 4.132340 5.214012 20 H 4.853693 3.001743 3.048819 3.550074 4.538462 21 H 4.568755 4.568798 5.755678 3.102252 3.795558 22 O 4.917918 3.533898 4.551718 3.122538 4.047823 23 O 3.533836 4.917978 5.140279 3.653353 4.656425 11 12 13 14 15 11 H 0.000000 12 C 2.183775 0.000000 13 H 2.887209 1.110276 0.000000 14 H 2.288663 1.112802 1.770867 0.000000 15 C 2.712144 3.490993 4.379061 2.712143 0.000000 16 C 3.371810 3.219103 4.288528 2.879544 2.289415 17 C 2.879531 3.526587 4.631033 3.371809 2.289415 18 H 3.717937 4.566572 5.422118 3.717938 1.098427 19 H 4.202870 3.550080 4.538459 3.320814 3.260697 20 H 3.320792 4.132317 5.213990 4.202864 3.260697 21 H 2.268504 3.102247 3.795569 2.268496 1.096686 22 O 2.331137 3.653339 4.656421 3.281819 1.457084 23 O 3.281825 3.122537 4.047827 2.331150 1.457084 16 17 18 19 20 16 C 0.000000 17 C 1.344612 0.000000 18 H 2.950673 2.950674 0.000000 19 H 1.068033 2.244910 3.851262 0.000000 20 H 2.244910 1.068033 3.851264 2.899666 0.000000 21 H 3.042316 3.042315 1.862850 3.950423 3.950422 22 O 2.261508 1.406909 2.083629 3.322957 2.069139 23 O 1.406909 2.261508 2.083629 2.069139 3.322957 21 22 23 21 H 0.000000 22 O 2.084203 0.000000 23 O 2.084202 2.331546 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): 1.7664524 0.9391513 0.8992352 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 372.7005093147 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.538251366139E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-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=8.95D-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 -0.001113840 -0.000017529 0.000357504 2 6 -0.002594999 -0.000029566 0.001182734 3 6 -0.002594811 0.000029525 0.001182621 4 6 -0.001113758 0.000017517 0.000357439 5 1 -0.000065556 0.000001161 0.000012997 6 1 -0.000339891 0.000015004 0.000170608 7 1 -0.000339861 -0.000015007 0.000170593 8 1 -0.000065544 -0.000001162 0.000012989 9 6 -0.001598351 0.000008898 0.000606626 10 1 -0.000021986 0.000004436 0.000089299 11 1 -0.000134474 -0.000018216 -0.000071885 12 6 -0.001598461 -0.000008923 0.000606710 13 1 -0.000022004 -0.000004417 0.000089313 14 1 -0.000134485 0.000018193 -0.000071874 15 6 0.001131870 0.000000029 0.000041370 16 6 0.002393339 0.000001956 -0.001165645 17 6 0.002393325 -0.000001934 -0.001165625 18 1 0.000112592 0.000000013 0.000136426 19 1 0.000206262 0.000000702 -0.000104749 20 1 0.000206268 -0.000000700 -0.000104753 21 1 -0.000034907 -0.000000007 -0.000038290 22 8 0.002664557 0.000002542 -0.001147122 23 8 0.002664714 -0.000002515 -0.001147286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664714 RMS 0.000914001 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 = 0.003670216 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18449 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087677 -0.730881 -0.664588 2 6 0 -1.491112 -1.420138 0.320355 3 6 0 -1.491180 1.420129 0.320276 4 6 0 -2.087714 0.730789 -0.664627 5 1 0 -2.585482 -1.223311 -1.496264 6 1 0 -1.463518 -2.508931 0.325748 7 1 0 -1.463642 2.508925 0.325611 8 1 0 -2.585550 1.223150 -1.496326 9 6 0 -0.817649 0.771353 1.492423 10 1 0 -1.303317 1.136544 2.421497 11 1 0 0.230362 1.143508 1.535523 12 6 0 -0.817626 -0.771264 1.492473 13 1 0 -1.303305 -1.136409 2.421560 14 1 0 0.230395 -1.143384 1.535623 15 6 0 2.421711 0.000044 0.397924 16 6 0 0.947652 -0.672326 -1.219870 17 6 0 0.947629 0.672251 -1.219917 18 1 0 3.486933 0.000052 0.130048 19 1 0 0.460385 -1.449815 -1.766493 20 1 0 0.460334 1.449685 -1.766594 21 1 0 2.193401 0.000080 1.470637 22 8 0 1.793773 1.165823 -0.210186 23 8 0 1.793810 -1.165798 -0.210101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439797 2.840267 0.000000 4 C 1.461670 2.439797 1.342042 0.000000 5 H 1.087191 2.129904 3.388967 2.181262 0.000000 6 H 2.128803 1.089157 3.929162 3.444743 2.496267 7 H 3.444743 3.929162 1.089157 2.128803 4.302016 8 H 2.181262 3.388967 2.129904 1.087191 2.446462 9 C 2.919310 2.574864 1.499494 2.503512 4.004519 10 H 3.691397 3.314617 2.128578 3.209996 4.749918 11 H 3.705013 3.318491 2.125335 3.222495 4.766817 12 C 2.503512 1.499494 2.574864 2.919310 3.501745 13 H 3.209985 2.128576 3.314601 3.691379 4.123212 14 H 3.222506 2.125337 3.318507 3.705031 4.138586 15 C 4.690177 4.163307 4.163338 4.690194 5.491497 16 C 3.086257 2.979779 3.563470 3.389760 3.586505 17 C 3.389727 3.563423 2.979816 3.086273 4.019005 18 H 5.678203 5.180163 5.180194 5.678220 6.404353 19 H 2.867696 2.857299 4.049666 3.530150 3.066209 20 H 3.530105 4.049614 2.857325 2.867698 4.061402 21 H 4.839536 4.112882 4.112907 4.839549 5.756467 22 O 4.343917 4.214159 3.337211 3.932139 5.151683 23 O 3.932130 3.337182 4.214199 4.343946 4.564616 6 7 8 9 10 6 H 0.000000 7 H 5.017856 0.000000 8 H 4.302016 2.496267 0.000000 9 C 3.540980 2.190414 3.501745 0.000000 10 H 4.208007 2.510353 4.123222 1.110143 0.000000 11 H 4.203938 2.489558 4.138576 1.112961 1.771205 12 C 2.190414 3.540980 4.004518 1.542617 2.176858 13 H 2.510361 4.207989 4.749895 2.176859 2.272953 14 H 2.489550 4.203956 4.766838 2.183227 2.887060 15 C 4.625492 4.625547 5.491525 3.505182 4.388886 16 C 3.402322 4.280561 4.019052 3.543589 4.647410 17 C 4.280494 3.402390 3.586537 3.237718 4.306069 18 H 5.553401 5.553457 6.404383 4.580436 5.430364 19 H 3.033249 4.873439 4.061460 4.145780 5.228686 20 H 4.873371 3.033314 3.066231 3.565749 4.555066 21 H 4.580280 4.580322 5.756487 3.108337 3.797726 22 O 4.939736 3.563952 4.564638 3.142293 4.064305 23 O 3.563892 4.939794 5.151723 3.670267 4.671004 11 12 13 14 15 11 H 0.000000 12 C 2.183227 0.000000 13 H 2.887077 1.110143 0.000000 14 H 2.286892 1.112961 1.771205 0.000000 15 C 2.720966 3.505176 4.388892 2.720966 0.000000 16 C 3.376973 3.237715 4.306064 2.886016 2.289583 17 C 2.886002 3.543574 4.647398 3.376974 2.289583 18 H 3.726676 4.580432 5.430373 3.726678 1.098387 19 H 4.204943 3.565754 4.555064 3.324269 3.260919 20 H 3.324246 4.145758 5.228665 4.204939 3.260920 21 H 2.272699 3.108332 3.797738 2.272691 1.096740 22 O 2.343556 3.670253 4.671001 3.290051 1.457101 23 O 3.290056 3.142294 4.064311 2.343570 1.457101 16 17 18 19 20 16 C 0.000000 17 C 1.344576 0.000000 18 H 2.953357 2.953358 0.000000 19 H 1.068043 2.244842 3.854734 0.000000 20 H 2.244842 1.068043 3.854736 2.899500 0.000000 21 H 3.040205 3.040205 1.862902 3.947727 3.947726 22 O 2.261454 1.406816 2.083644 3.322887 2.069068 23 O 1.406816 2.261454 2.083644 2.069068 3.322887 21 22 23 21 H 0.000000 22 O 2.084184 0.000000 23 O 2.084184 2.331621 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): 1.7637872 0.9306102 0.8920461 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 372.1568043971 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.543631648090E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=8.77D-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 -0.001114070 -0.000012500 0.000358591 2 6 -0.002231045 -0.000018443 0.000974321 3 6 -0.002230889 0.000018409 0.000974228 4 6 -0.001113998 0.000012486 0.000358537 5 1 -0.000072760 0.000000925 0.000017483 6 1 -0.000280145 0.000012535 0.000135620 7 1 -0.000280119 -0.000012537 0.000135607 8 1 -0.000072750 -0.000000927 0.000017476 9 6 -0.001465861 0.000007136 0.000529232 10 1 -0.000036816 0.000003653 0.000073199 11 1 -0.000123962 -0.000014903 -0.000049787 12 6 -0.001465959 -0.000007160 0.000529304 13 1 -0.000036832 -0.000003639 0.000073209 14 1 -0.000123971 0.000014884 -0.000049776 15 6 0.001073765 0.000000025 0.000014007 16 6 0.002096091 0.000001186 -0.000959113 17 6 0.002096084 -0.000001161 -0.000959099 18 1 0.000102562 0.000000010 0.000119881 19 1 0.000180304 0.000000545 -0.000086172 20 1 0.000180307 -0.000000542 -0.000086173 21 1 -0.000024874 -0.000000005 -0.000039064 22 8 0.002472404 0.000004341 -0.001040690 23 8 0.002472534 -0.000004318 -0.001040824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472534 RMS 0.000816370 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 = 0.003411531 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44217 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094534 -0.730895 -0.662466 2 6 0 -1.503789 -1.420221 0.325808 3 6 0 -1.503856 1.420213 0.325729 4 6 0 -2.094571 0.730804 -0.662505 5 1 0 -2.591094 -1.223275 -1.494938 6 1 0 -1.482042 -2.509112 0.334593 7 1 0 -1.482164 2.509105 0.334455 8 1 0 -2.591161 1.223114 -1.495000 9 6 0 -0.826258 0.771352 1.495419 10 1 0 -1.306716 1.136943 2.426909 11 1 0 0.222421 1.142672 1.532459 12 6 0 -0.826235 -0.771263 1.495470 13 1 0 -1.306705 -1.136807 2.426973 14 1 0 0.222454 -1.142549 1.532559 15 6 0 2.428131 0.000045 0.397926 16 6 0 0.959706 -0.672311 -1.225212 17 6 0 0.959683 0.672236 -1.225259 18 1 0 3.495267 0.000052 0.137969 19 1 0 0.472529 -1.449739 -1.772022 20 1 0 0.472478 1.449609 -1.772123 21 1 0 2.191775 0.000079 1.468951 22 8 0 1.804695 1.165870 -0.214746 23 8 0 1.804732 -1.165845 -0.214662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439815 2.840434 0.000000 4 C 1.461699 2.439815 1.341952 0.000000 5 H 1.087207 2.129821 3.388944 2.181262 0.000000 6 H 2.128692 1.089144 3.929395 3.444772 2.496108 7 H 3.444772 3.929395 1.089144 2.128691 4.301984 8 H 2.181262 3.388944 2.129820 1.087207 2.446390 9 C 2.919202 2.574885 1.499445 2.503378 4.004425 10 H 3.695094 3.315502 2.129334 3.214054 4.754066 11 H 3.700842 3.317262 2.124443 3.218067 4.762216 12 C 2.503378 1.499445 2.574885 2.919202 3.501654 13 H 3.214043 2.129333 3.315486 3.695075 4.127774 14 H 3.218078 2.124444 3.317277 3.700859 4.133800 15 C 4.702467 4.181190 4.181221 4.702484 5.502005 16 C 3.106203 3.005635 3.585138 3.407929 3.603400 17 C 3.407897 3.585092 3.005671 3.106218 4.034069 18 H 5.693932 5.200291 5.200321 5.693949 6.419245 19 H 2.887502 2.882291 4.067343 3.546238 3.084453 20 H 3.546194 4.067293 2.882316 2.887503 4.075122 21 H 4.842490 4.120828 4.120852 4.842502 5.758218 22 O 4.359146 4.233926 3.362040 3.948930 5.164287 23 O 3.948922 3.362013 4.233966 4.359175 4.578831 6 7 8 9 10 6 H 0.000000 7 H 5.018217 0.000000 8 H 4.301985 2.496108 0.000000 9 C 3.541047 2.190396 3.501654 0.000000 10 H 4.207404 2.508381 4.127784 1.110032 0.000000 11 H 4.204236 2.491579 4.133790 1.113094 1.771535 12 C 2.190396 3.541047 4.004425 1.542615 2.177084 13 H 2.508389 4.207386 4.754044 2.177084 2.273751 14 H 2.491570 4.204254 4.762237 2.182703 2.886920 15 C 4.646432 4.646485 5.502032 3.520007 4.399817 16 C 3.430592 4.303104 4.034115 3.560290 4.663481 17 C 4.303038 3.430658 3.603432 3.255995 4.323292 18 H 5.577470 5.577524 6.419274 4.594905 5.439744 19 H 3.062751 4.891883 4.075180 4.158878 5.242868 20 H 4.891817 3.062814 3.084475 3.581003 4.571123 21 H 4.591268 4.591309 5.758238 3.115138 3.801261 22 O 4.960837 3.592958 4.578851 3.162629 4.081674 23 O 3.592900 4.960894 5.164327 3.687712 4.686346 11 12 13 14 15 11 H 0.000000 12 C 2.182704 0.000000 13 H 2.886937 1.110032 0.000000 14 H 2.285221 1.113094 1.771535 0.000000 15 C 2.730918 3.520002 4.399825 2.730920 0.000000 16 C 3.382676 3.255992 4.323289 2.893089 2.289740 17 C 2.893073 3.560276 4.663470 3.382678 2.289740 18 H 3.736536 4.594902 5.439754 3.736539 1.098343 19 H 4.207463 3.581009 4.571123 3.328237 3.261123 20 H 3.328213 4.158858 5.242848 4.207460 3.261124 21 H 2.277698 3.115134 3.801274 2.277690 1.096794 22 O 2.357298 3.687698 4.686343 3.299297 1.457116 23 O 3.299301 3.162631 4.081681 2.357314 1.457116 16 17 18 19 20 16 C 0.000000 17 C 1.344548 0.000000 18 H 2.956248 2.956249 0.000000 19 H 1.068053 2.244783 3.858356 0.000000 20 H 2.244783 1.068053 3.858357 2.899348 0.000000 21 H 3.037863 3.037863 1.862955 3.944830 3.944829 22 O 2.261406 1.406718 2.083644 3.322828 2.068993 23 O 1.406718 2.261406 2.083644 2.068993 3.322828 21 22 23 21 H 0.000000 22 O 2.084163 0.000000 23 O 2.084162 2.331714 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): 1.7614723 0.9220244 0.8847110 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 371.6105472136 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.548401146613E-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=1.99D-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=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-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 -0.001103942 -0.000008255 0.000352001 2 6 -0.001914500 -0.000011799 0.000795512 3 6 -0.001914368 0.000011770 0.000795434 4 6 -0.001103883 0.000008239 0.000351957 5 1 -0.000078343 0.000000719 0.000020777 6 1 -0.000229618 0.000009678 0.000106419 7 1 -0.000229598 -0.000009680 0.000106408 8 1 -0.000078335 -0.000000720 0.000020771 9 6 -0.001330684 0.000005543 0.000452871 10 1 -0.000046290 0.000002937 0.000059504 11 1 -0.000112840 -0.000011956 -0.000033125 12 6 -0.001330770 -0.000005565 0.000452933 13 1 -0.000046305 -0.000002925 0.000059513 14 1 -0.000112848 0.000011939 -0.000033115 15 6 0.001020006 0.000000021 -0.000011074 16 6 0.001832706 0.000000602 -0.000781175 17 6 0.001832696 -0.000000575 -0.000781159 18 1 0.000093636 0.000000009 0.000102816 19 1 0.000156925 0.000000400 -0.000069789 20 1 0.000156927 -0.000000398 -0.000069789 21 1 -0.000014039 -0.000000005 -0.000038676 22 8 0.002276683 0.000004716 -0.000929452 23 8 0.002276785 -0.000004695 -0.000929560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276785 RMS 0.000727986 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 = 0.003175509 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69986 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102149 -0.730906 -0.660112 2 6 0 -1.516072 -1.420278 0.330800 3 6 0 -1.516137 1.420270 0.330720 4 6 0 -2.102186 0.730815 -0.660152 5 1 0 -2.597794 -1.223243 -1.493176 6 1 0 -1.499166 -2.509217 0.342375 7 1 0 -1.499287 2.509210 0.342236 8 1 0 -2.597861 1.223082 -1.493239 9 6 0 -0.835032 0.771353 1.498285 10 1 0 -1.311050 1.137287 2.431810 11 1 0 0.214207 1.141893 1.530141 12 6 0 -0.835010 -0.771264 1.498336 13 1 0 -1.311040 -1.137150 2.431875 14 1 0 0.214239 -1.141771 1.530242 15 6 0 2.435016 0.000045 0.397761 16 6 0 0.971592 -0.672300 -1.230091 17 6 0 0.971569 0.672225 -1.230139 18 1 0 3.503952 0.000053 0.145511 19 1 0 0.484430 -1.449671 -1.777017 20 1 0 0.484379 1.449541 -1.777118 21 1 0 2.190850 0.000079 1.467085 22 8 0 1.816002 1.165921 -0.219312 23 8 0 1.816039 -1.165896 -0.219228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439819 2.840548 0.000000 4 C 1.461721 2.439819 1.341875 0.000000 5 H 1.087223 2.129750 3.388914 2.181261 0.000000 6 H 2.128605 1.089131 3.929540 3.444778 2.495989 7 H 3.444778 3.929540 1.089131 2.128604 4.301936 8 H 2.181261 3.388914 2.129750 1.087223 2.446325 9 C 2.919084 2.574895 1.499401 2.503232 4.004320 10 H 3.698104 3.316235 2.129957 3.217351 4.757450 11 H 3.697309 3.316173 2.123722 3.214350 4.758326 12 C 2.503232 1.499401 2.574895 2.919083 3.501548 13 H 3.217339 2.129956 3.316219 3.698085 4.131485 14 H 3.214361 2.123723 3.316189 3.697327 4.129797 15 C 4.715852 4.199154 4.199184 4.715868 5.513734 16 C 3.126691 3.030565 3.606076 3.426613 3.621225 17 C 3.426581 3.606031 3.030600 3.126706 4.049981 18 H 5.710666 5.220375 5.220404 5.710682 6.435298 19 H 2.907661 2.906160 4.084286 3.562652 3.103537 20 H 3.562609 4.084237 2.906185 2.907663 4.089522 21 H 4.846561 4.129143 4.129167 4.846573 5.761143 22 O 4.375405 4.253676 3.386795 3.966844 5.178072 23 O 3.966837 3.386769 4.253716 4.375433 4.594362 6 7 8 9 10 6 H 0.000000 7 H 5.018426 0.000000 8 H 4.301937 2.495988 0.000000 9 C 3.541093 2.190394 3.501548 0.000000 10 H 4.206913 2.506776 4.131495 1.109942 0.000000 11 H 4.204407 2.493338 4.129787 1.113201 1.771846 12 C 2.190394 3.541093 4.004320 1.542618 2.177282 13 H 2.506784 4.206895 4.757427 2.177282 2.274437 14 H 2.493329 4.204425 4.758347 2.182209 2.886770 15 C 4.666610 4.666662 5.513761 3.535433 4.411767 16 C 3.457103 4.324288 4.050027 3.576599 4.679165 17 C 4.324223 3.457168 3.621257 3.273825 4.340105 18 H 5.600570 5.600622 6.435326 4.609955 5.450203 19 H 3.090164 4.909084 4.089579 4.171515 5.256456 20 H 4.909019 3.090226 3.103559 3.595699 4.586518 21 H 4.601929 4.601970 5.761163 3.122787 3.806211 22 O 4.981211 3.620898 4.594381 3.183363 4.099722 23 O 3.620842 4.981268 5.178111 3.705532 4.702270 11 12 13 14 15 11 H 0.000000 12 C 2.182210 0.000000 13 H 2.886787 1.109942 0.000000 14 H 2.283664 1.113201 1.771846 0.000000 15 C 2.741914 3.535429 4.411776 2.741917 0.000000 16 C 3.388777 3.273824 4.340103 2.900591 2.289882 17 C 2.900574 3.576586 4.679155 3.388781 2.289883 18 H 3.747455 4.609952 5.450215 3.747460 1.098296 19 H 4.210287 3.595705 4.586519 3.332532 3.261307 20 H 3.332507 4.171494 5.256436 4.210285 3.261307 21 H 2.283600 3.122783 3.806224 2.283594 1.096846 22 O 2.372110 3.705518 4.702267 3.309384 1.457129 23 O 3.309388 3.183367 4.099732 2.372128 1.457129 16 17 18 19 20 16 C 0.000000 17 C 1.344525 0.000000 18 H 2.959254 2.959255 0.000000 19 H 1.068064 2.244732 3.862036 0.000000 20 H 2.244732 1.068064 3.862038 2.899212 0.000000 21 H 3.035365 3.035365 1.863008 3.941807 3.941806 22 O 2.261362 1.406617 2.083631 3.322777 2.068917 23 O 1.406617 2.261362 2.083632 2.068917 3.322777 21 22 23 21 H 0.000000 22 O 2.084139 0.000000 23 O 2.084138 2.331817 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): 1.7595246 0.9134196 0.8772499 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 371.0633133823 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.552627034461E-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=1.20D-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=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001083050 -0.000004867 0.000339008 2 6 -0.001642569 -0.000008022 0.000644066 3 6 -0.001642457 0.000007997 0.000644001 4 6 -0.001083003 0.000004850 0.000338973 5 1 -0.000082209 0.000000549 0.000023002 6 1 -0.000187705 0.000006941 0.000082521 7 1 -0.000187687 -0.000006943 0.000082512 8 1 -0.000082203 -0.000000550 0.000022998 9 6 -0.001195452 0.000004207 0.000378515 10 1 -0.000051056 0.000002283 0.000047864 11 1 -0.000101555 -0.000009416 -0.000021397 12 6 -0.001195528 -0.000004227 0.000378570 13 1 -0.000051070 -0.000002273 0.000047871 14 1 -0.000101562 0.000009401 -0.000021388 15 6 0.000970222 0.000000017 -0.000033861 16 6 0.001599454 0.000000157 -0.000628041 17 6 0.001599445 -0.000000129 -0.000628026 18 1 0.000085958 0.000000007 0.000085699 19 1 0.000136011 0.000000275 -0.000055462 20 1 0.000136012 -0.000000272 -0.000055460 21 1 -0.000002937 -0.000000004 -0.000037149 22 8 0.002081430 0.000004244 -0.000817363 23 8 0.002081511 -0.000004225 -0.000817451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081511 RMS 0.000648129 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 = 0.002978860 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95754 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110528 -0.730914 -0.657552 2 6 0 -1.527985 -1.420319 0.335331 3 6 0 -1.528050 1.420310 0.335251 4 6 0 -2.110565 0.730822 -0.657592 5 1 0 -2.605617 -1.223214 -1.490989 6 1 0 -1.514989 -2.509273 0.349144 7 1 0 -1.515108 2.509266 0.349005 8 1 0 -2.605683 1.223053 -1.491051 9 6 0 -0.843884 0.771356 1.500955 10 1 0 -1.316126 1.137575 2.436201 11 1 0 0.205822 1.141175 1.528392 12 6 0 -0.843863 -0.771267 1.501006 13 1 0 -1.316117 -1.137437 2.436266 14 1 0 0.205853 -1.141055 1.528494 15 6 0 2.442416 0.000045 0.397406 16 6 0 0.983294 -0.672291 -1.234485 17 6 0 0.983271 0.672216 -1.234533 18 1 0 3.513002 0.000054 0.152474 19 1 0 0.496050 -1.449611 -1.781432 20 1 0 0.495999 1.449481 -1.781533 21 1 0 2.190844 0.000079 1.465061 22 8 0 1.827633 1.165973 -0.223814 23 8 0 1.827671 -1.165947 -0.223730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341809 0.000000 3 C 2.439816 2.840630 0.000000 4 C 1.461736 2.439816 1.341809 0.000000 5 H 1.087239 2.129691 3.388882 2.181258 0.000000 6 H 2.128536 1.089119 3.929630 3.444771 2.495898 7 H 3.444771 3.929630 1.089119 2.128536 4.301882 8 H 2.181258 3.388882 2.129691 1.087239 2.446266 9 C 2.918964 2.574900 1.499363 2.503087 4.004214 10 H 3.700491 3.316830 2.130457 3.219959 4.760140 11 H 3.694394 3.315228 2.123162 3.211318 4.755122 12 C 2.503087 1.499364 2.574900 2.918964 3.501438 13 H 3.219948 2.130455 3.316814 3.700473 4.134429 14 H 3.211329 2.123163 3.315244 3.694413 4.126547 15 C 4.730384 4.217271 4.217300 4.730400 5.526756 16 C 3.147702 3.054570 3.626280 3.445794 3.639999 17 C 3.445762 3.626236 3.054603 3.147716 4.066761 18 H 5.728398 5.240462 5.240490 5.728414 6.452507 19 H 2.928119 2.928867 4.100460 3.579350 3.123452 20 H 3.579307 4.100412 2.928890 2.928120 4.104599 21 H 4.851973 4.138057 4.138080 4.851985 5.765476 22 O 4.392655 4.273373 3.411429 3.985840 5.193038 23 O 3.985834 3.411405 4.273413 4.392684 4.611211 6 7 8 9 10 6 H 0.000000 7 H 5.018540 0.000000 8 H 4.301882 2.495898 0.000000 9 C 3.541126 2.190402 3.501438 0.000000 10 H 4.206526 2.505498 4.134438 1.109872 0.000000 11 H 4.204473 2.494840 4.126537 1.113285 1.772133 12 C 2.190402 3.541126 4.004214 1.542623 2.177453 13 H 2.505507 4.206507 4.760118 2.177453 2.275012 14 H 2.494831 4.204491 4.755144 2.181747 2.886608 15 C 4.686156 4.686206 5.526783 3.551409 4.424624 16 C 3.481925 4.344164 4.066807 3.592399 4.694347 17 C 4.344101 3.481988 3.640030 3.291082 4.356383 18 H 5.622819 5.622869 6.452535 4.625555 5.461670 19 H 3.115528 4.925061 4.104656 4.183560 5.269340 20 H 4.924997 3.115588 3.123473 3.609690 4.601126 21 H 4.612517 4.612557 5.765496 3.131411 3.812591 22 O 5.000883 3.647804 4.611230 3.204302 4.118216 23 O 3.647751 5.000939 5.193078 3.723559 4.718571 11 12 13 14 15 11 H 0.000000 12 C 2.181748 0.000000 13 H 2.886626 1.109872 0.000000 14 H 2.282231 1.113285 1.772133 0.000000 15 C 2.753844 3.551406 4.424634 2.753848 0.000000 16 C 3.395087 3.291081 4.356383 2.908300 2.290009 17 C 2.908282 3.592386 4.694337 3.395092 2.290009 18 H 3.759354 4.625553 5.461682 3.759360 1.098247 19 H 4.213234 3.609698 4.601128 3.336919 3.261469 20 H 3.336893 4.183541 5.269320 4.213234 3.261469 21 H 2.290507 3.131407 3.812605 2.290502 1.096893 22 O 2.387700 3.723545 4.718568 3.320109 1.457141 23 O 3.320112 3.204307 4.118227 2.387719 1.457141 16 17 18 19 20 16 C 0.000000 17 C 1.344508 0.000000 18 H 2.962284 2.962284 0.000000 19 H 1.068075 2.244690 3.865685 0.000000 20 H 2.244690 1.068075 3.865686 2.899092 0.000000 21 H 3.032789 3.032789 1.863058 3.938736 3.938736 22 O 2.261322 1.406519 2.083609 3.322734 2.068844 23 O 1.406519 2.261322 2.083609 2.068844 3.322735 21 22 23 21 H 0.000000 22 O 2.084113 0.000000 23 O 2.084113 2.331920 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): 1.7579631 0.9048221 0.8696841 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 370.5168432466 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556369799231E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-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 -0.001051921 -0.000002367 0.000321056 2 6 -0.001411570 -0.000005936 0.000517319 3 6 -0.001411479 0.000005913 0.000517264 4 6 -0.001051884 0.000002350 0.000321029 5 1 -0.000084378 0.000000413 0.000024311 6 1 -0.000153589 0.000004638 0.000063341 7 1 -0.000153575 -0.000004640 0.000063334 8 1 -0.000084373 -0.000000415 0.000024308 9 6 -0.001062699 0.000003166 0.000307135 10 1 -0.000051887 0.000001716 0.000037979 11 1 -0.000090452 -0.000007302 -0.000013957 12 6 -0.001062769 -0.000003185 0.000307183 13 1 -0.000051900 -0.000001707 0.000037985 14 1 -0.000090460 0.000007289 -0.000013947 15 6 0.000923908 0.000000013 -0.000054236 16 6 0.001392969 -0.000000183 -0.000496365 17 6 0.001392960 0.000000211 -0.000496350 18 1 0.000079560 0.000000006 0.000068995 19 1 0.000117377 0.000000175 -0.000042996 20 1 0.000117378 -0.000000172 -0.000042994 21 1 0.000007934 -0.000000004 -0.000034593 22 8 0.001890392 0.000003389 -0.000707864 23 8 0.001890456 -0.000003368 -0.000707938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890456 RMS 0.000576167 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 = 0.002807389 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.21523 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119663 -0.730919 -0.654815 2 6 0 -1.539574 -1.420350 0.339410 3 6 0 -1.539638 1.420341 0.339330 4 6 0 -2.119699 0.730827 -0.654854 5 1 0 -2.614577 -1.223188 -1.488394 6 1 0 -1.529654 -2.509303 0.354976 7 1 0 -1.529773 2.509295 0.354836 8 1 0 -2.614643 1.223027 -1.488457 9 6 0 -0.852724 0.771359 1.503360 10 1 0 -1.321715 1.137811 2.440088 11 1 0 0.197372 1.140521 1.526997 12 6 0 -0.852703 -0.771270 1.503412 13 1 0 -1.321707 -1.137673 2.440153 14 1 0 0.197402 -1.140402 1.527099 15 6 0 2.450377 0.000045 0.396838 16 6 0 0.994791 -0.672284 -1.238365 17 6 0 0.994768 0.672210 -1.238412 18 1 0 3.522436 0.000054 0.158663 19 1 0 0.507345 -1.449559 -1.785218 20 1 0 0.507294 1.449429 -1.785319 21 1 0 2.191978 0.000078 1.462904 22 8 0 1.839528 1.166021 -0.228185 23 8 0 1.839567 -1.165996 -0.228102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 2.840691 0.000000 4 C 1.461746 2.439809 1.341753 0.000000 5 H 1.087255 2.129641 3.388851 2.181254 0.000000 6 H 2.128482 1.089110 3.929688 3.444757 2.495828 7 H 3.444757 3.929688 1.089110 2.128482 4.301828 8 H 2.181254 3.388851 2.129641 1.087255 2.446215 9 C 2.918850 2.574903 1.499331 2.502949 4.004114 10 H 3.702336 3.317303 2.130845 3.221968 4.762224 11 H 3.692050 3.314423 2.122747 3.208915 4.752552 12 C 2.502949 1.499331 2.574903 2.918850 3.501332 13 H 3.221957 2.130843 3.317286 3.702317 4.136702 14 H 3.208927 2.122749 3.314439 3.692069 4.123988 15 C 4.746108 4.235626 4.235654 4.746124 5.541133 16 C 3.169194 3.077658 3.645755 3.465437 3.659720 17 C 3.465406 3.645712 3.077691 3.169208 4.084409 18 H 5.747116 5.260623 5.260650 5.747131 6.470861 19 H 2.948800 2.950385 4.115843 3.596271 3.144160 20 H 3.596228 4.115795 2.950408 2.948801 4.120331 21 H 4.858943 4.147810 4.147833 4.858955 5.771439 22 O 4.410849 4.292995 3.435915 4.005860 5.209175 23 O 4.005855 3.435892 4.293034 4.410877 4.629363 6 7 8 9 10 6 H 0.000000 7 H 5.018598 0.000000 8 H 4.301828 2.495828 0.000000 9 C 3.541152 2.190417 3.501332 0.000000 10 H 4.206230 2.504503 4.136712 1.109820 0.000000 11 H 4.204458 2.496104 4.123978 1.113347 1.772391 12 C 2.190417 3.541152 4.004114 1.542629 2.177596 13 H 2.504511 4.206212 4.762201 2.177597 2.275484 14 H 2.496095 4.204476 4.752575 2.181320 2.886437 15 C 4.705234 4.705283 5.541159 3.567884 4.438250 16 C 3.505167 4.362815 4.084454 3.607557 4.708892 17 C 4.362753 3.505228 3.659750 3.307623 4.371984 18 H 5.644380 5.644429 6.470888 4.641675 5.474046 19 H 3.138925 4.939858 4.120387 4.194878 5.281397 20 H 4.939795 3.138983 3.144181 3.622821 4.614807 21 H 4.623315 4.623355 5.771459 3.141134 3.820388 22 O 5.019908 3.673756 4.629382 3.225248 4.136899 23 O 3.673704 5.019963 5.209214 3.741621 4.735025 11 12 13 14 15 11 H 0.000000 12 C 2.181321 0.000000 13 H 2.886455 1.109820 0.000000 14 H 2.280922 1.113347 1.772391 0.000000 15 C 2.766582 3.567881 4.438261 2.766587 0.000000 16 C 3.401377 3.307623 4.371984 2.915948 2.290119 17 C 2.915929 3.607545 4.708883 3.401383 2.290119 18 H 3.772141 4.641673 5.474061 3.772148 1.098197 19 H 4.216083 3.622829 4.614809 3.341121 3.261608 20 H 3.341094 4.194859 5.281378 4.216085 3.261609 21 H 2.298515 3.141131 3.820403 2.298510 1.096935 22 O 2.403744 3.741608 4.735023 3.331244 1.457151 23 O 3.331245 3.225254 4.136912 2.403766 1.457151 16 17 18 19 20 16 C 0.000000 17 C 1.344494 0.000000 18 H 2.965251 2.965251 0.000000 19 H 1.068086 2.244656 3.869215 0.000000 20 H 2.244656 1.068086 3.869216 2.898988 0.000000 21 H 3.030211 3.030211 1.863105 3.935699 3.935699 22 O 2.261285 1.406424 2.083580 3.322698 2.068776 23 O 1.406424 2.261286 2.083580 2.068776 3.322698 21 22 23 21 H 0.000000 22 O 2.084088 0.000000 23 O 2.084088 2.332017 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): 1.7568098 0.8962574 0.8620353 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 369.9729992161 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.559683831457E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=8.14D-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 -0.001011914 -0.000000711 0.000299635 2 6 -0.001217094 -0.000004716 0.000412298 3 6 -0.001217020 0.000004696 0.000412254 4 6 -0.001011884 0.000000692 0.000299614 5 1 -0.000084978 0.000000317 0.000024880 6 1 -0.000126287 0.000002896 0.000048225 7 1 -0.000126276 -0.000002897 0.000048219 8 1 -0.000084974 -0.000000319 0.000024877 9 6 -0.000934708 0.000002414 0.000239629 10 1 -0.000049622 0.000001230 0.000029601 11 1 -0.000079782 -0.000005604 -0.000010055 12 6 -0.000934773 -0.000002431 0.000239673 13 1 -0.000049635 -0.000001223 0.000029606 14 1 -0.000079789 0.000005592 -0.000010045 15 6 0.000880463 0.000000011 -0.000072030 16 6 0.001210200 -0.000000452 -0.000383197 17 6 0.001210190 0.000000480 -0.000383180 18 1 0.000074356 0.000000004 0.000053142 19 1 0.000100824 0.000000104 -0.000032186 20 1 0.000100824 -0.000000100 -0.000032185 21 1 0.000018132 -0.000000003 -0.000031203 22 8 0.001706848 0.000002470 -0.000603754 23 8 0.001706899 -0.000002453 -0.000603816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706899 RMS 0.000511539 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 = 0.002625199 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.47292 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129534 -0.730922 -0.651933 2 6 0 -1.550890 -1.420374 0.343053 3 6 0 -1.550953 1.420365 0.342972 4 6 0 -2.129569 0.730830 -0.651973 5 1 0 -2.624672 -1.223166 -1.485415 6 1 0 -1.543338 -2.509318 0.359961 7 1 0 -1.543455 2.509311 0.359820 8 1 0 -2.624737 1.223004 -1.485478 9 6 0 -0.861459 0.771362 1.505428 10 1 0 -1.327570 1.138000 2.443476 11 1 0 0.188965 1.139927 1.525713 12 6 0 -0.861438 -0.771274 1.505481 13 1 0 -1.327563 -1.137861 2.443542 14 1 0 0.188994 -1.139809 1.525817 15 6 0 2.458948 0.000045 0.396033 16 6 0 1.006056 -0.672279 -1.241696 17 6 0 1.006033 0.672205 -1.241743 18 1 0 3.532279 0.000055 0.163889 19 1 0 0.518269 -1.449514 -1.788323 20 1 0 0.518218 1.449385 -1.788424 21 1 0 2.194460 0.000078 1.460641 22 8 0 1.851630 1.166065 -0.232362 23 8 0 1.851669 -1.166039 -0.232280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439801 2.840740 0.000000 4 C 1.461752 2.439801 1.341704 0.000000 5 H 1.087271 2.129600 3.388824 2.181250 0.000000 6 H 2.128438 1.089101 3.929728 3.444741 2.495773 7 H 3.444741 3.929728 1.089101 2.128437 4.301779 8 H 2.181250 3.388824 2.129600 1.087271 2.446170 9 C 2.918746 2.574906 1.499304 2.502823 4.004023 10 H 3.703724 3.317669 2.131138 3.223476 4.763797 11 H 3.690210 3.313747 2.122460 3.207066 4.750542 12 C 2.502824 1.499304 2.574905 2.918746 3.501236 13 H 3.223464 2.131136 3.317653 3.703705 4.138414 14 H 3.207078 2.122461 3.313764 3.690229 4.122036 15 C 4.763056 4.254315 4.254343 4.763072 5.556913 16 C 3.191110 3.099847 3.664510 3.485490 3.680362 17 C 3.485459 3.664468 3.099879 3.191124 4.102905 18 H 5.766803 5.280939 5.280966 5.766818 6.490340 19 H 2.969615 2.970695 4.130412 3.613342 3.165606 20 H 3.613300 4.130365 2.970717 2.969616 4.136677 21 H 4.867674 4.158645 4.158668 4.867686 5.779239 22 O 4.429928 4.312529 3.460238 4.026841 5.226456 23 O 4.026836 3.460217 4.312568 4.429956 4.648789 6 7 8 9 10 6 H 0.000000 7 H 5.018629 0.000000 8 H 4.301779 2.495773 0.000000 9 C 3.541175 2.190434 3.501236 0.000000 10 H 4.206011 2.503742 4.138424 1.109783 0.000000 11 H 4.204384 2.497158 4.122025 1.113391 1.772617 12 C 2.190434 3.541175 4.004023 1.542636 2.177715 13 H 2.503750 4.205992 4.763774 2.177715 2.275861 14 H 2.497149 4.204403 4.750565 2.180926 2.886257 15 C 4.724034 4.724082 5.556939 3.584799 4.452491 16 C 3.526958 4.380340 4.102949 3.621934 4.722650 17 C 4.380279 3.527018 3.680391 3.323298 4.386743 18 H 5.665447 5.665495 6.490367 4.658280 5.487218 19 H 3.160464 4.953536 4.136732 4.205322 5.292492 20 H 4.953474 3.160520 3.165626 3.634925 4.627404 21 H 4.634620 4.634659 5.779258 3.152066 3.829559 22 O 5.038363 3.698864 4.648807 3.246006 4.155504 23 O 3.698813 5.038417 5.226495 3.759550 4.751403 11 12 13 14 15 11 H 0.000000 12 C 2.180927 0.000000 13 H 2.886275 1.109783 0.000000 14 H 2.279736 1.113391 1.772617 0.000000 15 C 2.779987 3.584797 4.452504 2.779994 0.000000 16 C 3.407386 3.323299 4.386745 2.923235 2.290212 17 C 2.923214 3.621922 4.722641 3.407394 2.290212 18 H 3.785713 4.658279 5.487234 3.785722 1.098149 19 H 4.218587 3.634934 4.627408 3.344826 3.261728 20 H 3.344798 4.205304 5.292474 4.218590 3.261728 21 H 2.307704 3.152064 3.829575 2.307701 1.096971 22 O 2.419910 3.759537 4.751401 3.342545 1.457161 23 O 3.342544 3.246013 4.155519 2.419934 1.457161 16 17 18 19 20 16 C 0.000000 17 C 1.344484 0.000000 18 H 2.968081 2.968081 0.000000 19 H 1.068097 2.244628 3.872550 0.000000 20 H 2.244628 1.068097 3.872551 2.898899 0.000000 21 H 3.027704 3.027704 1.863150 3.932773 3.932773 22 O 2.261251 1.406336 2.083549 3.322667 2.068716 23 O 1.406336 2.261251 2.083549 2.068716 3.322668 21 22 23 21 H 0.000000 22 O 2.084063 0.000000 23 O 2.084063 2.332104 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): 1.7560892 0.8877514 0.8543256 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 369.4337540661 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.562618157817E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-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 -0.000964988 0.000000216 0.000276175 2 6 -0.001054261 -0.000003848 0.000325913 3 6 -0.001054202 0.000003830 0.000325877 4 6 -0.000964967 -0.000000234 0.000276160 5 1 -0.000084226 0.000000262 0.000024894 6 1 -0.000104721 0.000001700 0.000036487 7 1 -0.000104712 -0.000001702 0.000036483 8 1 -0.000084224 -0.000000264 0.000024893 9 6 -0.000813397 0.000001920 0.000176771 10 1 -0.000045110 0.000000826 0.000022509 11 1 -0.000069718 -0.000004288 -0.000008902 12 6 -0.000813460 -0.000001935 0.000176812 13 1 -0.000045123 -0.000000820 0.000022514 14 1 -0.000069724 0.000004278 -0.000008891 15 6 0.000839211 0.000000008 -0.000087052 16 6 0.001048441 -0.000000656 -0.000285966 17 6 0.001048433 0.000000684 -0.000285952 18 1 0.000070151 0.000000004 0.000038520 19 1 0.000086145 0.000000063 -0.000022826 20 1 0.000086144 -0.000000060 -0.000022824 21 1 0.000027305 -0.000000003 -0.000027246 22 8 0.001533481 0.000001685 -0.000507149 23 8 0.001533521 -0.000001668 -0.000507203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533521 RMS 0.000453750 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 = 0.002396277 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73061 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140115 -0.730924 -0.648941 2 6 0 -1.561990 -1.420395 0.346277 3 6 0 -1.562053 1.420386 0.346196 4 6 0 -2.140151 0.730832 -0.648981 5 1 0 -2.635888 -1.223146 -1.482079 6 1 0 -1.556228 -2.509327 0.364195 7 1 0 -1.556344 2.509319 0.364054 8 1 0 -2.635953 1.222984 -1.482142 9 6 0 -0.869993 0.771366 1.507087 10 1 0 -1.333433 1.138149 2.446372 11 1 0 0.180706 1.139389 1.524287 12 6 0 -0.869974 -0.771277 1.507140 13 1 0 -1.333428 -1.138009 2.446439 14 1 0 0.180735 -1.139273 1.524392 15 6 0 2.468170 0.000045 0.394976 16 6 0 1.017056 -0.672275 -1.244440 17 6 0 1.017033 0.672202 -1.244487 18 1 0 3.542557 0.000055 0.167987 19 1 0 0.528765 -1.449477 -1.790688 20 1 0 0.528714 1.449348 -1.790789 21 1 0 2.198473 0.000078 1.458305 22 8 0 1.863885 1.166102 -0.236291 23 8 0 1.863924 -1.166076 -0.236209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840782 0.000000 4 C 1.461756 2.439792 1.341662 0.000000 5 H 1.087287 2.129566 3.388801 2.181247 0.000000 6 H 2.128400 1.089095 3.929759 3.444724 2.495728 7 H 3.444724 3.929759 1.089095 2.128400 4.301734 8 H 2.181247 3.388801 2.129566 1.087287 2.446130 9 C 2.918653 2.574909 1.499280 2.502712 4.003944 10 H 3.704745 3.317949 2.131353 3.224579 4.764959 11 H 3.688794 3.313185 2.122279 3.205681 4.749001 12 C 2.502712 1.499281 2.574908 2.918653 3.501152 13 H 3.224567 2.131352 3.317932 3.704725 4.139674 14 H 3.205693 2.122281 3.313202 3.688814 4.120591 15 C 4.781251 4.273431 4.273458 4.781267 5.574131 16 C 3.213376 3.121145 3.682548 3.505886 3.701882 17 C 3.505855 3.682506 3.121176 3.213390 4.122211 18 H 5.787440 5.301497 5.301522 5.787455 6.510923 19 H 2.990456 2.989770 4.144141 3.630475 3.187709 20 H 3.630434 4.144095 2.989791 2.990456 4.153580 21 H 4.878339 4.170783 4.170806 4.878351 5.789057 22 O 4.449831 4.331971 3.484394 4.048712 5.244849 23 O 4.048708 3.484373 4.332009 4.449860 4.669449 6 7 8 9 10 6 H 0.000000 7 H 5.018647 0.000000 8 H 4.301734 2.495727 0.000000 9 C 3.541195 2.190453 3.501152 0.000000 10 H 4.205851 2.503167 4.139684 1.109758 0.000000 11 H 4.204270 2.498038 4.120580 1.113422 1.772811 12 C 2.190453 3.541195 4.003944 1.542643 2.177811 13 H 2.503176 4.205832 4.764935 2.177812 2.276158 14 H 2.498029 4.204289 4.749025 2.180566 2.886070 15 C 4.742749 4.742797 5.574157 3.602091 4.467179 16 C 3.547429 4.396838 4.122255 3.635375 4.735454 17 C 4.396778 3.547488 3.701912 3.337942 4.400482 18 H 5.686220 5.686267 6.510950 4.675329 5.501051 19 H 3.180251 4.966151 4.153635 4.214734 5.302478 20 H 4.966090 3.180307 3.187730 3.645823 4.638746 21 H 4.646716 4.646755 5.789077 3.164293 3.840031 22 O 5.056336 3.723253 4.669467 3.266385 4.173764 23 O 3.723204 5.056390 5.244888 3.777177 4.767472 11 12 13 14 15 11 H 0.000000 12 C 2.180566 0.000000 13 H 2.886089 1.109759 0.000000 14 H 2.278662 1.113421 1.772811 0.000000 15 C 2.793911 3.602089 4.467193 2.793919 0.000000 16 C 3.412837 3.337944 4.400485 2.929838 2.290290 17 C 2.929815 3.635364 4.735447 3.412847 2.290290 18 H 3.799956 4.675330 5.501069 3.799967 1.098103 19 H 4.220478 3.645832 4.638752 3.347702 3.261830 20 H 3.347672 4.214717 5.302460 4.220482 3.261830 21 H 2.318138 3.164291 3.840049 2.318136 1.096999 22 O 2.435865 3.777164 4.767470 3.353767 1.457171 23 O 3.353765 3.266394 4.173781 2.435890 1.457171 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 2.970712 2.970713 0.000000 19 H 1.068109 2.244607 3.875628 0.000000 20 H 2.244607 1.068109 3.875629 2.898825 0.000000 21 H 3.025333 3.025333 1.863191 3.930025 3.930024 22 O 2.261220 1.406255 2.083518 3.322642 2.068664 23 O 1.406255 2.261220 2.083518 2.068664 3.322642 21 22 23 21 H 0.000000 22 O 2.084039 0.000000 23 O 2.084039 2.332178 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): 1.7558287 0.8793298 0.8465776 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 368.9012128570 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.565217205734E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 -0.000913419 0.000000553 0.000251982 2 6 -0.000918070 -0.000003036 0.000255136 3 6 -0.000918033 0.000003020 0.000255112 4 6 -0.000913398 -0.000000569 0.000251969 5 1 -0.000082388 0.000000247 0.000024538 6 1 -0.000087801 0.000000959 0.000027466 7 1 -0.000087798 -0.000000961 0.000027465 8 1 -0.000082387 -0.000000249 0.000024538 9 6 -0.000700260 0.000001642 0.000119154 10 1 -0.000039144 0.000000497 0.000016502 11 1 -0.000060386 -0.000003306 -0.000009717 12 6 -0.000700319 -0.000001655 0.000119194 13 1 -0.000039153 -0.000000493 0.000016507 14 1 -0.000060390 0.000003298 -0.000009710 15 6 0.000799465 0.000000006 -0.000099131 16 6 0.000905346 -0.000000818 -0.000202473 17 6 0.000905341 0.000000845 -0.000202463 18 1 0.000066666 0.000000003 0.000025431 19 1 0.000073144 0.000000057 -0.000014715 20 1 0.000073144 -0.000000055 -0.000014714 21 1 0.000035194 -0.000000001 -0.000023037 22 8 0.001372312 0.000001098 -0.000419499 23 8 0.001372335 -0.000001081 -0.000419536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372335 RMS 0.000402353 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 = 0.002110946 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98829 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151375 -0.730925 -0.645870 2 6 0 -1.572925 -1.420414 0.349098 3 6 0 -1.572988 1.420404 0.349016 4 6 0 -2.151410 0.730833 -0.645911 5 1 0 -2.648205 -1.223129 -1.478410 6 1 0 -1.568499 -2.509334 0.367769 7 1 0 -1.568614 2.509326 0.367627 8 1 0 -2.648270 1.222967 -1.478474 9 6 0 -0.878235 0.771369 1.508263 10 1 0 -1.339053 1.138265 2.448777 11 1 0 0.172702 1.138902 1.522471 12 6 0 -0.878216 -0.771281 1.508317 13 1 0 -1.339049 -1.138124 2.448843 14 1 0 0.172730 -1.138787 1.522578 15 6 0 2.478074 0.000045 0.393653 16 6 0 1.027747 -0.672272 -1.246552 17 6 0 1.027724 0.672199 -1.246599 18 1 0 3.553289 0.000056 0.170822 19 1 0 0.538767 -1.449446 -1.792249 20 1 0 0.538716 1.449317 -1.792349 21 1 0 2.204166 0.000078 1.455927 22 8 0 1.876243 1.166132 -0.239922 23 8 0 1.876283 -1.166106 -0.239840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439785 2.840818 0.000000 4 C 1.461758 2.439784 1.341626 0.000000 5 H 1.087303 2.129538 3.388782 2.181244 0.000000 6 H 2.128368 1.089089 3.929786 3.444708 2.495690 7 H 3.444708 3.929786 1.089089 2.128367 4.301696 8 H 2.181244 3.388782 2.129538 1.087303 2.446095 9 C 2.918572 2.574912 1.499261 2.502615 4.003877 10 H 3.705480 3.318160 2.131507 3.225370 4.765801 11 H 3.687722 3.312721 2.122186 3.204668 4.747841 12 C 2.502615 1.499261 2.574912 2.918572 3.501080 13 H 3.225358 2.131506 3.318142 3.705459 4.140584 14 H 3.204681 2.122188 3.312738 3.687743 4.119553 15 C 4.800701 4.293051 4.293078 4.800716 5.592809 16 C 3.235904 3.141546 3.699859 3.526545 3.724221 17 C 3.526514 3.699818 3.141576 3.235917 4.142277 18 H 5.809003 5.322367 5.322392 5.809018 6.532586 19 H 3.011199 3.007565 4.156989 3.647569 3.210374 20 H 3.647528 4.156943 3.007585 3.011199 4.170970 21 H 4.891079 4.184410 4.184432 4.891091 5.801041 22 O 4.470495 4.351313 3.508375 4.071401 5.264319 23 O 4.071397 3.508355 4.351351 4.470524 4.691300 6 7 8 9 10 6 H 0.000000 7 H 5.018660 0.000000 8 H 4.301696 2.495689 0.000000 9 C 3.541215 2.190472 3.501080 0.000000 10 H 4.205736 2.502736 4.140594 1.109743 0.000000 11 H 4.204134 2.498781 4.119542 1.113442 1.772976 12 C 2.190472 3.541215 4.003877 1.542650 2.177889 13 H 2.502746 4.205716 4.765776 2.177889 2.276388 14 H 2.498771 4.204154 4.747866 2.180236 2.885878 15 C 4.761555 4.761602 5.592835 3.619684 4.482135 16 C 3.566696 4.412395 4.142321 3.647722 4.747130 17 C 4.412336 3.566754 3.724251 3.351385 4.413009 18 H 5.706885 5.706931 6.532613 4.692769 5.515397 19 H 3.198375 4.977749 4.171025 4.222948 5.311191 20 H 4.977688 3.198430 3.210395 3.655326 4.648646 21 H 4.659853 4.659892 5.801061 3.177865 3.851703 22 O 5.073912 3.747043 4.691318 3.286205 4.191420 23 O 3.746995 5.073966 5.264358 3.794344 4.783008 11 12 13 14 15 11 H 0.000000 12 C 2.180236 0.000000 13 H 2.885898 1.109744 0.000000 14 H 2.277689 1.113441 1.772976 0.000000 15 C 2.808197 3.619683 4.482150 2.808206 0.000000 16 C 3.417447 3.351388 4.413013 2.935433 2.290356 17 C 2.935409 3.647712 4.747123 3.417459 2.290356 18 H 3.814747 4.692770 5.515416 3.814759 1.098062 19 H 4.221483 3.655336 4.648653 3.349413 3.261917 20 H 3.349381 4.222931 5.311174 4.221489 3.261917 21 H 2.329849 3.177864 3.851722 2.329847 1.097020 22 O 2.451291 3.794332 4.783008 3.364672 1.457181 23 O 3.364669 3.286214 4.191439 2.451318 1.457181 16 17 18 19 20 16 C 0.000000 17 C 1.344471 0.000000 18 H 2.973102 2.973102 0.000000 19 H 1.068122 2.244591 3.878408 0.000000 20 H 2.244591 1.068122 3.878408 2.898763 0.000000 21 H 3.023146 3.023146 1.863231 3.927508 3.927508 22 O 2.261190 1.406184 2.083489 3.322621 2.068623 23 O 1.406184 2.261190 2.083489 2.068623 3.322621 21 22 23 21 H 0.000000 22 O 2.084016 0.000000 23 O 2.084015 2.332238 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): 1.7560577 0.8710199 0.8388156 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 368.3776521184 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.567521467453E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-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=2.11D-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 -0.000859500 0.000000439 0.000228195 2 6 -0.000803757 -0.000002134 0.000197166 3 6 -0.000803727 0.000002118 0.000197145 4 6 -0.000859494 -0.000000456 0.000228192 5 1 -0.000079755 0.000000275 0.000023986 6 1 -0.000074512 0.000000553 0.000020564 7 1 -0.000074507 -0.000000554 0.000020561 8 1 -0.000079755 -0.000000277 0.000023986 9 6 -0.000596331 0.000001542 0.000067164 10 1 -0.000032403 0.000000228 0.000011379 11 1 -0.000051879 -0.000002602 -0.000011800 12 6 -0.000596378 -0.000001554 0.000067196 13 1 -0.000032414 -0.000000223 0.000011383 14 1 -0.000051884 0.000002594 -0.000011790 15 6 0.000760636 0.000000006 -0.000108208 16 6 0.000778925 -0.000000931 -0.000130878 17 6 0.000778919 0.000000957 -0.000130867 18 1 0.000063585 0.000000002 0.000014086 19 1 0.000061665 0.000000089 -0.000007689 20 1 0.000061664 -0.000000087 -0.000007687 21 1 0.000041647 -0.000000002 -0.000018912 22 8 0.001224616 0.000000684 -0.000341568 23 8 0.001224638 -0.000000669 -0.000341604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224638 RMS 0.000356926 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 = 0.001812521 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.24597 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163279 -0.730925 -0.642751 2 6 0 -1.583731 -1.420431 0.351525 3 6 0 -1.583793 1.420421 0.351443 4 6 0 -2.163314 0.730833 -0.642791 5 1 0 -2.661599 -1.223113 -1.474430 6 1 0 -1.580300 -2.509340 0.370759 7 1 0 -1.580415 2.509331 0.370617 8 1 0 -2.661664 1.222951 -1.474493 9 6 0 -0.886092 0.771372 1.508889 10 1 0 -1.344194 1.138354 2.450685 11 1 0 0.165053 1.138459 1.520036 12 6 0 -0.886074 -0.771284 1.508942 13 1 0 -1.344193 -1.138212 2.450752 14 1 0 0.165079 -1.138345 1.520144 15 6 0 2.488676 0.000045 0.392061 16 6 0 1.038079 -0.672270 -1.247984 17 6 0 1.038055 0.672197 -1.248030 18 1 0 3.564485 0.000056 0.172299 19 1 0 0.548199 -1.449420 -1.792935 20 1 0 0.548148 1.449292 -1.793034 21 1 0 2.211637 0.000078 1.453539 22 8 0 1.888659 1.166155 -0.243215 23 8 0 1.888699 -1.166129 -0.243134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439778 2.840851 0.000000 4 C 1.461758 2.439778 1.341595 0.000000 5 H 1.087318 2.129517 3.388768 2.181242 0.000000 6 H 2.128338 1.089084 3.929810 3.444693 2.495657 7 H 3.444693 3.929810 1.089084 2.128338 4.301662 8 H 2.181242 3.388768 2.129517 1.087318 2.446064 9 C 2.918502 2.574916 1.499244 2.502532 4.003821 10 H 3.706002 3.318317 2.131616 3.225930 4.766404 11 H 3.686919 3.312338 2.122163 3.203946 4.746979 12 C 2.502532 1.499244 2.574915 2.918502 3.501021 13 H 3.225917 2.131614 3.318299 3.705981 4.141233 14 H 3.203959 2.122164 3.312356 3.686940 4.118830 15 C 4.821393 4.313223 4.313250 4.821408 5.612952 16 C 3.258594 3.161022 3.716414 3.547375 3.747308 17 C 3.547345 3.716373 3.161051 3.258607 4.163039 18 H 5.831459 5.343598 5.343622 5.831474 6.555301 19 H 3.031710 3.024016 4.168900 3.664510 3.233490 20 H 3.664469 4.168855 3.024035 3.031710 4.188763 21 H 4.905985 4.199655 4.199677 4.905997 5.815292 22 O 4.491853 4.370542 3.532166 4.094832 5.284821 23 O 4.094828 3.532146 4.370579 4.491881 4.714291 6 7 8 9 10 6 H 0.000000 7 H 5.018671 0.000000 8 H 4.301662 2.495657 0.000000 9 C 3.541233 2.190490 3.501020 0.000000 10 H 4.205652 2.502411 4.141244 1.109736 0.000000 11 H 4.203990 2.499422 4.118819 1.113455 1.773114 12 C 2.190490 3.541233 4.003821 1.542657 2.177951 13 H 2.502420 4.205631 4.766379 2.177952 2.276566 14 H 2.499412 4.204011 4.747004 2.179933 2.885684 15 C 4.780589 4.780635 5.612978 3.637487 4.497174 16 C 3.584837 4.427072 4.163084 3.658809 4.757492 17 C 4.427012 3.584894 3.747337 3.363448 4.424128 18 H 5.727588 5.727634 6.555328 4.710525 5.530090 19 H 3.214888 4.988352 4.188817 4.229793 5.318461 20 H 4.988292 3.214941 3.233511 3.663238 4.656908 21 H 4.674225 4.674263 5.815313 3.192787 3.864442 22 O 5.091159 3.770329 4.714309 3.305294 4.208231 23 O 3.770282 5.091213 5.284860 3.810900 4.797801 11 12 13 14 15 11 H 0.000000 12 C 2.179934 0.000000 13 H 2.885704 1.109736 0.000000 14 H 2.276805 1.113455 1.773114 0.000000 15 C 2.822683 3.637487 4.497190 2.822695 0.000000 16 C 3.420943 3.363452 4.424134 2.939708 2.290412 17 C 2.939681 3.658799 4.757486 3.420956 2.290412 18 H 3.829948 4.710526 5.530111 3.829962 1.098026 19 H 4.221338 3.663250 4.656916 3.349633 3.261994 20 H 3.349599 4.229776 5.318444 4.221346 3.261994 21 H 2.342829 3.192787 3.864462 2.342828 1.097035 22 O 2.465895 3.810889 4.797801 3.375039 1.457192 23 O 3.375034 3.305304 4.208252 2.465925 1.457192 16 17 18 19 20 16 C 0.000000 17 C 1.344467 0.000000 18 H 2.975224 2.975224 0.000000 19 H 1.068136 2.244580 3.880864 0.000000 20 H 2.244580 1.068136 3.880865 2.898712 0.000000 21 H 3.021178 3.021178 1.863270 3.925259 3.925259 22 O 2.261162 1.406121 2.083467 3.322604 2.068593 23 O 1.406121 2.261162 2.083467 2.068593 3.322604 21 22 23 21 H 0.000000 22 O 2.083993 0.000000 23 O 2.083993 2.332285 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): 1.7568070 0.8628513 0.8310664 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 367.8655457559 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.569567972446E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-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=8.02D-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 -0.000805197 0.000000001 0.000205695 2 6 -0.000707176 -0.000001066 0.000149602 3 6 -0.000707149 0.000001052 0.000149586 4 6 -0.000805202 -0.000000018 0.000205695 5 1 -0.000076568 0.000000343 0.000023378 6 1 -0.000063978 0.000000372 0.000015269 7 1 -0.000063974 -0.000000373 0.000015266 8 1 -0.000076569 -0.000000344 0.000023380 9 6 -0.000502204 0.000001598 0.000020983 10 1 -0.000025433 0.000000001 0.000006960 11 1 -0.000044275 -0.000002123 -0.000014566 12 6 -0.000502253 -0.000001608 0.000021018 13 1 -0.000025449 0.000000005 0.000006963 14 1 -0.000044280 0.000002114 -0.000014552 15 6 0.000722236 0.000000003 -0.000114313 16 6 0.000667532 -0.000001016 -0.000069666 17 6 0.000667529 0.000001041 -0.000069654 18 1 0.000060594 0.000000001 0.000004589 19 1 0.000051571 0.000000165 -0.000001600 20 1 0.000051570 -0.000000161 -0.000001599 21 1 0.000046626 -0.000000002 -0.000015181 22 8 0.001091012 0.000000358 -0.000273607 23 8 0.001091038 -0.000000342 -0.000273648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091038 RMS 0.000317057 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 = 0.001614134 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.50363 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175785 -0.730925 -0.639608 2 6 0 -1.594427 -1.420445 0.353565 3 6 0 -1.594489 1.420436 0.353482 4 6 0 -2.175821 0.730833 -0.639648 5 1 0 -2.676037 -1.223100 -1.470154 6 1 0 -1.591742 -2.509345 0.373224 7 1 0 -1.591857 2.509337 0.373082 8 1 0 -2.676103 1.222937 -1.470218 9 6 0 -0.893477 0.771375 1.508900 10 1 0 -1.348649 1.138424 2.452086 11 1 0 0.157852 1.138054 1.516783 12 6 0 -0.893459 -0.771288 1.508955 13 1 0 -1.348651 -1.138280 2.452153 14 1 0 0.157877 -1.137942 1.516894 15 6 0 2.499966 0.000045 0.390206 16 6 0 1.047992 -0.672268 -1.248689 17 6 0 1.047969 0.672196 -1.248736 18 1 0 3.576136 0.000056 0.172370 19 1 0 0.556979 -1.449398 -1.792678 20 1 0 0.556928 1.449271 -1.792777 21 1 0 2.220927 0.000077 1.451170 22 8 0 1.901086 1.166172 -0.246139 23 8 0 1.901126 -1.166146 -0.246058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 2.840881 0.000000 4 C 1.461758 2.439772 1.341569 0.000000 5 H 1.087334 2.129501 3.388757 2.181240 0.000000 6 H 2.128312 1.089081 3.929831 3.444679 2.495630 7 H 3.444679 3.929831 1.089081 2.128312 4.301633 8 H 2.181240 3.388757 2.129501 1.087334 2.446037 9 C 2.918443 2.574919 1.499229 2.502461 4.003775 10 H 3.706372 3.318435 2.131690 3.226323 4.766836 11 H 3.686322 3.312021 2.122194 3.203444 4.746343 12 C 2.502461 1.499229 2.574919 2.918443 3.500972 13 H 3.226310 2.131689 3.318416 3.706350 4.141696 14 H 3.203458 2.122196 3.312040 3.686345 4.118347 15 C 4.843293 4.333958 4.333984 4.843308 5.634540 16 C 3.281336 3.179523 3.732167 3.568276 3.771055 17 C 3.568246 3.732127 3.179552 3.281348 4.184423 18 H 5.854762 5.365201 5.365225 5.854777 6.579032 19 H 3.051848 3.039037 4.179804 3.681179 3.256935 20 H 3.681138 4.179759 3.039055 3.051848 4.206865 21 H 4.923088 4.216580 4.216602 4.923100 5.831857 22 O 4.513832 4.389630 3.555734 4.118925 5.306307 23 O 4.118921 3.555715 4.389667 4.513861 4.738363 6 7 8 9 10 6 H 0.000000 7 H 5.018682 0.000000 8 H 4.301633 2.495630 0.000000 9 C 3.541251 2.190508 3.500972 0.000000 10 H 4.205589 2.502161 4.141707 1.109732 0.000000 11 H 4.203847 2.499990 4.118335 1.113467 1.773228 12 C 2.190508 3.541251 4.003775 1.542663 2.178002 13 H 2.502171 4.205567 4.766809 2.178002 2.276704 14 H 2.499979 4.203869 4.746370 2.179656 2.885489 15 C 4.799938 4.799984 5.634566 3.655391 4.512105 16 C 3.601896 4.440896 4.184467 3.668475 4.766365 17 C 4.440837 3.601952 3.771085 3.373960 4.433647 18 H 5.748426 5.748471 6.579059 4.728497 5.544952 19 H 3.229802 4.997958 4.206920 4.235100 5.324120 20 H 4.997898 3.229855 3.256956 3.669372 4.663337 21 H 4.689948 4.689987 5.831878 3.209010 3.878085 22 O 5.108120 3.793175 4.738381 3.323494 4.223975 23 O 3.793129 5.108174 5.306346 3.826705 4.811659 11 12 13 14 15 11 H 0.000000 12 C 2.179657 0.000000 13 H 2.885510 1.109733 0.000000 14 H 2.275996 1.113466 1.773228 0.000000 15 C 2.837206 3.655392 4.512124 2.837220 0.000000 16 C 3.423077 3.373965 4.433655 2.942381 2.290461 17 C 2.942351 3.668466 4.766360 3.423093 2.290461 18 H 3.845406 4.728500 5.544975 3.845423 1.097995 19 H 4.219804 3.669384 4.663348 3.348067 3.262065 20 H 3.348030 4.235084 5.324104 4.219814 3.262065 21 H 2.357027 3.209010 3.878107 2.357028 1.097045 22 O 2.479426 3.826694 4.811660 3.384672 1.457204 23 O 3.384665 3.323506 4.224000 2.479458 1.457204 16 17 18 19 20 16 C 0.000000 17 C 1.344464 0.000000 18 H 2.977069 2.977069 0.000000 19 H 1.068152 2.244572 3.882993 0.000000 20 H 2.244572 1.068152 3.882994 2.898668 0.000000 21 H 3.019448 3.019448 1.863309 3.923296 3.923296 22 O 2.261137 1.406066 2.083451 3.322591 2.068573 23 O 1.406066 2.261137 2.083451 2.068573 3.322591 21 22 23 21 H 0.000000 22 O 2.083971 0.000000 23 O 2.083971 2.332318 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): 1.7581055 0.8548557 0.8233596 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 367.3675372660 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.571390529599E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=7.87D-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 -0.000752112 -0.000000695 0.000185170 2 6 -0.000624804 0.000000195 0.000110402 3 6 -0.000624789 -0.000000208 0.000110392 4 6 -0.000752119 0.000000680 0.000185175 5 1 -0.000073054 0.000000455 0.000022842 6 1 -0.000055478 0.000000335 0.000011167 7 1 -0.000055477 -0.000000336 0.000011166 8 1 -0.000073056 -0.000000457 0.000022843 9 6 -0.000418098 0.000001797 -0.000019376 10 1 -0.000018647 -0.000000205 0.000003073 11 1 -0.000037632 -0.000001826 -0.000017540 12 6 -0.000418155 -0.000001804 -0.000019336 13 1 -0.000018663 0.000000210 0.000003077 14 1 -0.000037636 0.000001817 -0.000017527 15 6 0.000683946 0.000000002 -0.000117616 16 6 0.000569819 -0.000001064 -0.000017640 17 6 0.000569814 0.000001089 -0.000017628 18 1 0.000057428 0.000000001 -0.000003072 19 1 0.000042760 0.000000286 0.000003664 20 1 0.000042759 -0.000000283 0.000003666 21 1 0.000050188 -0.000000001 -0.000012086 22 8 0.000971494 0.000000018 -0.000215390 23 8 0.000971514 -0.000000006 -0.000215426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971514 RMS 0.000282316 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 = 0.001688989 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.76129 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188851 -0.730925 -0.636459 2 6 0 -1.605012 -1.420459 0.355218 3 6 0 -1.605074 1.420448 0.355136 4 6 0 -2.188886 0.730832 -0.636499 5 1 0 -2.691483 -1.223088 -1.465595 6 1 0 -1.602893 -2.509350 0.375207 7 1 0 -1.603008 2.509341 0.375064 8 1 0 -2.691549 1.222925 -1.465658 9 6 0 -0.900308 0.771378 1.508246 10 1 0 -1.352245 1.138478 2.452966 11 1 0 0.151185 1.137682 1.512558 12 6 0 -0.900291 -0.771291 1.508301 13 1 0 -1.352250 -1.138333 2.453034 14 1 0 0.151209 -1.137571 1.512671 15 6 0 2.511911 0.000045 0.388104 16 6 0 1.057428 -0.672267 -1.248629 17 6 0 1.057405 0.672194 -1.248675 18 1 0 3.588211 0.000056 0.171039 19 1 0 0.565028 -1.449378 -1.791420 20 1 0 0.564976 1.449252 -1.791519 21 1 0 2.232009 0.000077 1.448847 22 8 0 1.913480 1.166184 -0.248674 23 8 0 1.913521 -1.166158 -0.248593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 2.840907 0.000000 4 C 1.461757 2.439767 1.341547 0.000000 5 H 1.087350 2.129492 3.388750 2.181239 0.000000 6 H 2.128288 1.089077 3.929851 3.444665 2.495606 7 H 3.444665 3.929851 1.089077 2.128288 4.301608 8 H 2.181239 3.388750 2.129492 1.087350 2.446012 9 C 2.918393 2.574923 1.499216 2.502401 4.003739 10 H 3.706632 3.318523 2.131741 3.226598 4.767144 11 H 3.685883 3.311759 2.122269 3.203109 4.745881 12 C 2.502401 1.499216 2.574923 2.918393 3.500935 13 H 3.226584 2.131739 3.318502 3.706609 4.142026 14 H 3.203123 2.122271 3.311779 3.685907 4.118043 15 C 4.866335 4.355224 4.355250 4.866350 5.657523 16 C 3.304016 3.196984 3.747057 3.589143 3.795367 17 C 3.589113 3.747017 3.197012 3.304029 4.206341 18 H 5.878846 5.387147 5.387171 5.878861 6.603727 19 H 3.071475 3.052534 4.189624 3.697459 3.280584 20 H 3.697418 4.189579 3.052552 3.071475 4.225181 21 H 4.942354 4.235171 4.235193 4.942367 5.850716 22 O 4.536356 4.408537 3.579031 4.143592 5.328715 23 O 4.143588 3.579013 4.408574 4.536385 4.763443 6 7 8 9 10 6 H 0.000000 7 H 5.018692 0.000000 8 H 4.301608 2.495606 0.000000 9 C 3.541269 2.190526 3.500934 0.000000 10 H 4.205539 2.501964 4.142038 1.109733 0.000000 11 H 4.203713 2.500506 4.118030 1.113478 1.773322 12 C 2.190526 3.541268 4.003739 1.542669 2.178043 13 H 2.501974 4.205516 4.767117 2.178043 2.276811 14 H 2.500495 4.203736 4.745909 2.179402 2.885295 15 C 4.819632 4.819678 5.657550 3.673270 4.526742 16 C 3.617876 4.453867 4.206386 3.676574 4.773586 17 C 4.453808 3.617933 3.795398 3.382763 4.441394 18 H 5.769434 5.769479 6.603755 4.746563 5.559793 19 H 3.243099 5.006545 4.225236 4.238721 5.328015 20 H 5.006485 3.243151 3.280605 3.673556 4.667758 21 H 4.707059 4.707098 5.850737 3.226428 3.892440 22 O 5.124808 3.815601 4.763462 3.340665 4.238465 23 O 3.815555 5.124862 5.328755 3.841635 4.824416 11 12 13 14 15 11 H 0.000000 12 C 2.179403 0.000000 13 H 2.885317 1.109733 0.000000 14 H 2.275253 1.113478 1.773322 0.000000 15 C 2.851604 3.673272 4.526763 2.851621 0.000000 16 C 3.423645 3.382770 4.441404 2.943216 2.290506 17 C 2.943182 3.676566 4.773583 3.423664 2.290506 18 H 3.860960 4.746567 5.559819 3.860979 1.097970 19 H 4.216683 3.673570 4.667771 3.344471 3.262133 20 H 3.344431 4.238706 5.327999 4.216697 3.262133 21 H 2.372348 3.226430 3.892465 2.372351 1.097051 22 O 2.491673 3.841624 4.824419 3.393409 1.457218 23 O 3.393399 3.340679 4.238493 2.491709 1.457218 16 17 18 19 20 16 C 0.000000 17 C 1.344461 0.000000 18 H 2.978647 2.978647 0.000000 19 H 1.068168 2.244566 3.884810 0.000000 20 H 2.244566 1.068168 3.884810 2.898630 0.000000 21 H 3.017956 3.017956 1.863351 3.921616 3.921616 22 O 2.261113 1.406020 2.083443 3.322583 2.068565 23 O 1.406020 2.261114 2.083443 2.068565 3.322583 21 22 23 21 H 0.000000 22 O 2.083949 0.000000 23 O 2.083948 2.332341 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): 1.7599782 0.8470662 0.8157277 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 366.8863412828 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.573019782282E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-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=2.03D-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 -0.000701286 -0.000001591 0.000167032 2 6 -0.000553967 0.000001662 0.000078009 3 6 -0.000553962 -0.000001674 0.000078004 4 6 -0.000701297 0.000001577 0.000167038 5 1 -0.000069357 0.000000611 0.000022455 6 1 -0.000048488 0.000000388 0.000007956 7 1 -0.000048489 -0.000000389 0.000007957 8 1 -0.000069360 -0.000000613 0.000022458 9 6 -0.000343918 0.000002128 -0.000054052 10 1 -0.000012306 -0.000000408 -0.000000408 11 1 -0.000031974 -0.000001664 -0.000020406 12 6 -0.000343976 -0.000002133 -0.000054011 13 1 -0.000012323 0.000000414 -0.000000403 14 1 -0.000031977 0.000001655 -0.000020392 15 6 0.000645697 0.000000000 -0.000118457 16 6 0.000484678 -0.000001087 0.000026131 17 6 0.000484674 0.000001110 0.000026142 18 1 0.000053919 0.000000001 -0.000008991 19 1 0.000035162 0.000000456 0.000008181 20 1 0.000035162 -0.000000453 0.000008182 21 1 0.000052460 -0.000000001 -0.000009784 22 8 0.000865456 -0.000000425 -0.000166303 23 8 0.000865473 0.000000436 -0.000166337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865473 RMS 0.000252248 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 = 0.002209388 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01894 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202422 -0.730925 -0.633317 2 6 0 -1.615469 -1.420470 0.356487 3 6 0 -1.615530 1.420460 0.356404 4 6 0 -2.202458 0.730832 -0.633357 5 1 0 -2.707885 -1.223076 -1.460758 6 1 0 -1.613784 -2.509355 0.376735 7 1 0 -1.613899 2.509346 0.376593 8 1 0 -2.707952 1.222913 -1.460820 9 6 0 -0.906516 0.771381 1.506888 10 1 0 -1.354850 1.138520 2.453310 11 1 0 0.145120 1.137339 1.507252 12 6 0 -0.906501 -0.771293 1.506944 13 1 0 -1.354859 -1.138374 2.453379 14 1 0 0.145142 -1.137230 1.507369 15 6 0 2.524451 0.000045 0.385779 16 6 0 1.066333 -0.672265 -1.247777 17 6 0 1.066310 0.672193 -1.247823 18 1 0 3.600659 0.000057 0.168358 19 1 0 0.572278 -1.449360 -1.789122 20 1 0 0.572227 1.449234 -1.789220 21 1 0 2.244794 0.000077 1.446591 22 8 0 1.925795 1.166191 -0.250809 23 8 0 1.925836 -1.166164 -0.250729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 2.840930 0.000000 4 C 1.461757 2.439764 1.341528 0.000000 5 H 1.087365 2.129487 3.388746 2.181239 0.000000 6 H 2.128266 1.089075 3.929868 3.444653 2.495586 7 H 3.444653 3.929868 1.089074 2.128265 4.301586 8 H 2.181239 3.388746 2.129487 1.087365 2.445989 9 C 2.918351 2.574926 1.499205 2.502350 4.003712 10 H 3.706815 3.318588 2.131774 3.226789 4.767365 11 H 3.685566 3.311543 2.122380 3.202901 4.745553 12 C 2.502351 1.499206 2.574926 2.918351 3.500906 13 H 3.226774 2.131772 3.318566 3.706790 4.142260 14 H 3.202917 2.122382 3.311565 3.685592 4.117876 15 C 4.890420 4.376946 4.376972 4.890436 5.681819 16 C 3.326525 3.213337 3.761022 3.609874 3.820141 17 C 3.609843 3.760982 3.213365 3.326538 4.228704 18 H 5.903623 5.409369 5.409393 5.903638 6.629313 19 H 3.090468 3.064426 4.198292 3.713245 3.304315 20 H 3.713204 4.198246 3.064443 3.090469 4.243615 21 H 4.963680 4.255339 4.255362 4.963692 5.871781 22 O 4.559336 4.427208 3.601992 4.168736 5.351968 23 O 4.168732 3.601974 4.427246 4.559365 4.789444 6 7 8 9 10 6 H 0.000000 7 H 5.018701 0.000000 8 H 4.301586 2.495586 0.000000 9 C 3.541285 2.190543 3.500906 0.000000 10 H 4.205497 2.501804 4.142273 1.109735 0.000000 11 H 4.203592 2.500988 4.117863 1.113492 1.773398 12 C 2.190543 3.541285 4.003712 1.542674 2.178076 13 H 2.501815 4.205472 4.767335 2.178077 2.276894 14 H 2.500976 4.203616 4.745584 2.179169 2.885103 15 C 4.839644 4.839691 5.681847 3.690986 4.540902 16 C 3.632763 4.465968 4.228749 3.682991 4.779029 17 C 4.465908 3.632819 3.820172 3.389736 4.447231 18 H 5.790594 5.790639 6.629342 4.764581 5.574422 19 H 3.254749 5.014085 4.243670 4.240542 5.330026 20 H 5.014024 3.254801 3.304337 3.675662 4.670036 21 H 4.725512 4.725552 5.871802 3.244889 3.907299 22 O 5.141213 3.837595 4.789464 3.356689 4.251548 23 O 3.837548 5.141267 5.352009 3.855582 4.835939 11 12 13 14 15 11 H 0.000000 12 C 2.179170 0.000000 13 H 2.885127 1.109735 0.000000 14 H 2.274568 1.113491 1.773398 0.000000 15 C 2.865720 3.690990 4.540926 2.865741 0.000000 16 C 3.422496 3.389744 4.447244 2.942042 2.290549 17 C 2.942004 3.682984 4.779027 3.422519 2.290549 18 H 3.876441 4.764586 5.574450 3.876463 1.097950 19 H 4.211835 3.675678 4.670051 3.338670 3.262200 20 H 3.338626 4.240528 5.330011 4.211852 3.262201 21 H 2.388656 3.244891 3.907326 2.388661 1.097054 22 O 2.502482 3.855573 4.835942 3.401126 1.457233 23 O 3.401113 3.356705 4.251579 2.502522 1.457233 16 17 18 19 20 16 C 0.000000 17 C 1.344458 0.000000 18 H 2.979976 2.979976 0.000000 19 H 1.068187 2.244563 3.886338 0.000000 20 H 2.244563 1.068187 3.886339 2.898595 0.000000 21 H 3.016691 3.016692 1.863396 3.920206 3.920206 22 O 2.261092 1.405982 2.083444 3.322578 2.068568 23 O 1.405982 2.261092 2.083444 2.068567 3.322578 21 22 23 21 H 0.000000 22 O 2.083926 0.000000 23 O 2.083926 2.332355 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): 1.7624423 0.8395153 0.8082040 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 366.4245550816 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.574483133849E-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=3.96D-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 -0.000653294 -0.000002657 0.000151464 2 6 -0.000492642 0.000003338 0.000051229 3 6 -0.000492647 -0.000003349 0.000051231 4 6 -0.000653309 0.000002646 0.000151473 5 1 -0.000065576 0.000000810 0.000022264 6 1 -0.000042630 0.000000501 0.000005416 7 1 -0.000042632 -0.000000502 0.000005418 8 1 -0.000065580 -0.000000812 0.000022267 9 6 -0.000279321 0.000002579 -0.000083273 10 1 -0.000006572 -0.000000620 -0.000003575 11 1 -0.000027293 -0.000001603 -0.000022948 12 6 -0.000279379 -0.000002581 -0.000083231 13 1 -0.000006590 0.000000626 -0.000003569 14 1 -0.000027295 0.000001593 -0.000022933 15 6 0.000607551 0.000000000 -0.000117245 16 6 0.000411157 -0.000001091 0.000062363 17 6 0.000411151 0.000001113 0.000062373 18 1 0.000050005 0.000000001 -0.000013345 19 1 0.000028714 0.000000673 0.000012005 20 1 0.000028714 -0.000000671 0.000012007 21 1 0.000053615 -0.000000001 -0.000008318 22 8 0.000771921 -0.000001027 -0.000125519 23 8 0.000771933 0.000001035 -0.000125551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771933 RMS 0.000226365 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 = 0.003042519 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.27659 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216440 -0.730925 -0.630190 2 6 0 -1.625769 -1.420480 0.357373 3 6 0 -1.625831 1.420470 0.357290 4 6 0 -2.216477 0.730832 -0.630230 5 1 0 -2.725177 -1.223066 -1.455648 6 1 0 -1.624417 -2.509359 0.377831 7 1 0 -1.624533 2.509350 0.377689 8 1 0 -2.725246 1.222902 -1.455709 9 6 0 -0.912052 0.771383 1.504807 10 1 0 -1.356379 1.138553 2.453110 11 1 0 0.139706 1.137021 1.500807 12 6 0 -0.912038 -0.771296 1.504864 13 1 0 -1.356392 -1.138404 2.453179 14 1 0 0.139726 -1.136914 1.500929 15 6 0 2.537503 0.000045 0.383265 16 6 0 1.074667 -0.672263 -1.246128 17 6 0 1.074643 0.672192 -1.246174 18 1 0 3.613406 0.000057 0.164422 19 1 0 0.578688 -1.449343 -1.785774 20 1 0 0.578637 1.449218 -1.785872 21 1 0 2.259138 0.000076 1.444418 22 8 0 1.937985 1.166194 -0.252544 23 8 0 1.938026 -1.166168 -0.252464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439762 2.840950 0.000000 4 C 1.461757 2.439762 1.341514 0.000000 5 H 1.087381 2.129487 3.388744 2.181240 0.000000 6 H 2.128245 1.089072 3.929883 3.444642 2.495570 7 H 3.444642 3.929883 1.089072 2.128245 4.301566 8 H 2.181240 3.388744 2.129487 1.087381 2.445969 9 C 2.918317 2.574930 1.499196 2.502309 4.003691 10 H 3.706939 3.318635 2.131793 3.226916 4.767520 11 H 3.685349 3.311368 2.122521 3.202797 4.745334 12 C 2.502309 1.499196 2.574930 2.918317 3.500886 13 H 3.226900 2.131791 3.318612 3.706912 4.142423 14 H 3.202814 2.122523 3.311392 3.685377 4.117820 15 C 4.915423 4.399021 4.399048 4.915439 5.707311 16 C 3.348762 3.228528 3.774012 3.630376 3.845269 17 C 3.630345 3.773972 3.228556 3.348775 4.251413 18 H 5.928984 5.431768 5.431793 5.928999 6.655696 19 H 3.108736 3.074661 4.205764 3.728457 3.328019 20 H 3.728415 4.205718 3.074678 3.108737 4.262081 21 H 4.986899 4.276932 4.276955 4.986912 5.894900 22 O 4.582677 4.445585 3.624546 4.194251 5.375975 23 O 4.194246 3.624529 4.445623 4.582707 4.816259 6 7 8 9 10 6 H 0.000000 7 H 5.018709 0.000000 8 H 4.301566 2.495569 0.000000 9 C 3.541301 2.190560 3.500885 0.000000 10 H 4.205460 2.501672 4.142437 1.109738 0.000000 11 H 4.203486 2.501443 4.117805 1.113509 1.773458 12 C 2.190560 3.541301 4.003691 1.542679 2.178103 13 H 2.501684 4.205433 4.767488 2.178104 2.276957 14 H 2.501431 4.203513 4.745367 2.178957 2.884915 15 C 4.859909 4.859957 5.707339 3.708402 4.554423 16 C 3.646535 4.477178 4.251460 3.687656 4.782614 17 C 4.477118 3.646592 3.845302 3.394804 4.451074 18 H 5.811841 5.811887 6.655725 4.782399 5.588651 19 H 3.264734 5.020558 4.262138 4.240501 5.330087 20 H 5.020497 3.264787 3.328042 3.675619 4.670093 21 H 4.745195 4.745235 5.894923 3.264200 3.922442 22 O 5.157303 3.859118 4.816279 3.371478 4.263116 23 O 3.859072 5.157358 5.376017 3.868468 4.846130 11 12 13 14 15 11 H 0.000000 12 C 2.178958 0.000000 13 H 2.884941 1.109739 0.000000 14 H 2.273936 1.113508 1.773458 0.000000 15 C 2.879417 3.708407 4.554451 2.879441 0.000000 16 C 3.419549 3.394814 4.451090 2.938764 2.290591 17 C 2.938721 3.687651 4.782614 3.419577 2.290591 18 H 3.891684 4.782406 5.588684 3.891709 1.097934 19 H 4.205187 3.675637 4.670111 3.330572 3.262270 20 H 3.330523 4.240487 5.330073 4.205208 3.262270 21 H 2.405787 3.264203 3.922473 2.405794 1.097056 22 O 2.511752 3.868460 4.846135 3.407742 1.457250 23 O 3.407726 3.371497 4.263152 2.511797 1.457249 16 17 18 19 20 16 C 0.000000 17 C 1.344454 0.000000 18 H 2.981084 2.981084 0.000000 19 H 1.068207 2.244560 3.887613 0.000000 20 H 2.244560 1.068207 3.887613 2.898561 0.000000 21 H 3.015634 3.015634 1.863446 3.919039 3.919039 22 O 2.261073 1.405951 2.083452 3.322577 2.068580 23 O 1.405951 2.261073 2.083452 2.068580 3.322577 21 22 23 21 H 0.000000 22 O 2.083902 0.000000 23 O 2.083902 2.332362 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): 1.7655035 0.8322314 0.8008208 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 365.9844076717 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.575804624581E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 -0.000608317 -0.000003871 0.000138448 2 6 -0.000439324 0.000005204 0.000029179 3 6 -0.000439337 -0.000005213 0.000029189 4 6 -0.000608341 0.000003860 0.000138462 5 1 -0.000061765 0.000001045 0.000022276 6 1 -0.000037647 0.000000653 0.000003396 7 1 -0.000037650 -0.000000654 0.000003398 8 1 -0.000061769 -0.000001047 0.000022281 9 6 -0.000223816 0.000003130 -0.000107314 10 1 -0.000001530 -0.000000846 -0.000006475 11 1 -0.000023542 -0.000001612 -0.000025039 12 6 -0.000223873 -0.000003128 -0.000107270 13 1 -0.000001550 0.000000852 -0.000006468 14 1 -0.000023543 0.000001602 -0.000025023 15 6 0.000569686 -0.000000001 -0.000114419 16 6 0.000348358 -0.000001077 0.000091617 17 6 0.000348355 0.000001097 0.000091626 18 1 0.000045722 0.000000000 -0.000016351 19 1 0.000023352 0.000000931 0.000015168 20 1 0.000023352 -0.000000929 0.000015169 21 1 0.000053839 -0.000000001 -0.000007629 22 8 0.000689664 -0.000001792 -0.000092096 23 8 0.000689678 0.000001798 -0.000092126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689678 RMS 0.000204150 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 = 0.004190881 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.53424 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230839 -0.730925 -0.627077 2 6 0 -1.635881 -1.420489 0.357887 3 6 0 -1.635943 1.420478 0.357805 4 6 0 -2.230876 0.730832 -0.627117 5 1 0 -2.743277 -1.223057 -1.450268 6 1 0 -1.634781 -2.509363 0.378516 7 1 0 -1.634898 2.509353 0.378375 8 1 0 -2.743348 1.222893 -1.450329 9 6 0 -0.916885 0.771386 1.502007 10 1 0 -1.356792 1.138578 2.452366 11 1 0 0.134968 1.136729 1.493218 12 6 0 -0.916873 -0.771298 1.502065 13 1 0 -1.356810 -1.138426 2.452435 14 1 0 0.134986 -1.136624 1.493344 15 6 0 2.550966 0.000045 0.380596 16 6 0 1.082410 -0.672261 -1.243704 17 6 0 1.082386 0.672190 -1.243749 18 1 0 3.626367 0.000057 0.159359 19 1 0 0.584250 -1.449325 -1.781402 20 1 0 0.584199 1.449201 -1.781500 21 1 0 2.274850 0.000076 1.442338 22 8 0 1.950007 1.166195 -0.253889 23 8 0 1.950047 -1.166168 -0.253811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 2.840967 0.000000 4 C 1.461757 2.439760 1.341502 0.000000 5 H 1.087396 2.129491 3.388745 2.181241 0.000000 6 H 2.128225 1.089070 3.929896 3.444631 2.495556 7 H 3.444631 3.929896 1.089070 2.128225 4.301549 8 H 2.181241 3.388745 2.129491 1.087396 2.445949 9 C 2.918289 2.574933 1.499187 2.502275 4.003678 10 H 3.707016 3.318667 2.131802 3.226994 4.767621 11 H 3.685218 3.311230 2.122688 3.202778 4.745208 12 C 2.502275 1.499187 2.574932 2.918289 3.500873 13 H 3.226976 2.131800 3.318642 3.706987 4.142529 14 H 3.202797 2.122690 3.311256 3.685248 4.117855 15 C 4.941192 4.421325 4.421352 4.941209 5.733851 16 C 3.370650 3.242536 3.786004 3.650576 3.870649 17 C 3.650545 3.785963 3.242564 3.370664 4.274378 18 H 5.954803 5.454229 5.454254 5.954819 6.682759 19 H 3.126226 3.083240 4.212035 3.743046 3.351609 20 H 3.743004 4.211988 3.083258 3.126228 4.280510 21 H 5.011794 4.299751 4.299775 5.011808 5.919868 22 O 4.606278 4.463607 3.646624 4.220026 5.400626 23 O 4.220021 3.646606 4.463647 4.606309 4.843763 6 7 8 9 10 6 H 0.000000 7 H 5.018716 0.000000 8 H 4.301549 2.495556 0.000000 9 C 3.541316 2.190576 3.500872 0.000000 10 H 4.205425 2.501561 4.142544 1.109743 0.000000 11 H 4.203399 2.501879 4.117839 1.113530 1.773503 12 C 2.190576 3.541316 4.003678 1.542684 2.178125 13 H 2.501574 4.205396 4.767586 2.178125 2.277004 14 H 2.501865 4.203427 4.745244 2.178764 2.884730 15 C 4.880329 4.880378 5.733881 3.725389 4.567172 16 C 3.659189 4.487490 4.274426 3.690558 4.784325 17 C 4.487429 3.659247 3.870683 3.397955 4.452906 18 H 5.833086 5.833134 6.682790 4.799875 5.602319 19 H 3.273076 5.025972 4.280568 4.238601 5.328196 20 H 5.025909 3.273129 3.351634 3.673432 4.667928 21 H 4.765944 4.765986 5.919891 3.284152 3.937660 22 O 5.173042 3.880126 4.843785 3.384984 4.273113 23 O 3.880078 5.173099 5.400669 3.880246 4.854938 11 12 13 14 15 11 H 0.000000 12 C 2.178765 0.000000 13 H 2.884758 1.109743 0.000000 14 H 2.273353 1.113529 1.773503 0.000000 15 C 2.892581 3.725396 4.567203 2.892609 0.000000 16 C 3.414796 3.397967 4.452925 2.933373 2.290633 17 C 2.933324 3.690554 4.784327 3.414829 2.290634 18 H 3.906542 4.799883 5.602356 3.906571 1.097922 19 H 4.196745 3.673452 4.667949 3.320179 3.262343 20 H 3.320125 4.238588 5.328183 4.196771 3.262343 21 H 2.423564 3.284157 3.937695 2.423573 1.097058 22 O 2.519448 3.880239 4.854946 3.413224 1.457267 23 O 3.413203 3.385004 4.273153 2.519498 1.457267 16 17 18 19 20 16 C 0.000000 17 C 1.344451 0.000000 18 H 2.981998 2.981998 0.000000 19 H 1.068229 2.244557 3.888668 0.000000 20 H 2.244557 1.068229 3.888668 2.898526 0.000000 21 H 3.014759 3.014759 1.863500 3.918086 3.918086 22 O 2.261056 1.405926 2.083467 3.322579 2.068603 23 O 1.405926 2.261056 2.083467 2.068603 3.322579 21 22 23 21 H 0.000000 22 O 2.083877 0.000000 23 O 2.083877 2.332362 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): 1.7691537 0.8252354 0.7936059 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 365.5674865438 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.577004829314E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 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 -0.000566265 -0.000005197 0.000127815 2 6 -0.000392855 0.000007220 0.000011195 3 6 -0.000392877 -0.000007228 0.000011210 4 6 -0.000566293 0.000005187 0.000127832 5 1 -0.000057950 0.000001311 0.000022466 6 1 -0.000033363 0.000000831 0.000001791 7 1 -0.000033368 -0.000000832 0.000001795 8 1 -0.000057954 -0.000001314 0.000022472 9 6 -0.000176810 0.000003752 -0.000126450 10 1 0.000002777 -0.000001083 -0.000009122 11 1 -0.000020643 -0.000001665 -0.000026610 12 6 -0.000176869 -0.000003746 -0.000126405 13 1 0.000002756 0.000001089 -0.000009113 14 1 -0.000020641 0.000001654 -0.000026593 15 6 0.000532325 -0.000000003 -0.000110387 16 6 0.000295394 -0.000001056 0.000114360 17 6 0.000295390 0.000001073 0.000114370 18 1 0.000041184 0.000000000 -0.000018233 19 1 0.000018996 0.000001215 0.000017684 20 1 0.000018995 -0.000001213 0.000017685 21 1 0.000053299 -0.000000001 -0.000007580 22 8 0.000617380 -0.000002682 -0.000065078 23 8 0.000617393 0.000002687 -0.000065106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617393 RMS 0.000185074 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 = 0.005684915 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79189 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245550 -0.730926 -0.623975 2 6 0 -1.645778 -1.420496 0.358048 3 6 0 -1.645841 1.420485 0.357966 4 6 0 -2.245588 0.730832 -0.624013 5 1 0 -2.762091 -1.223048 -1.444623 6 1 0 -1.644860 -2.509366 0.378814 7 1 0 -1.644979 2.509356 0.378674 8 1 0 -2.762163 1.222884 -1.444683 9 6 0 -0.921016 0.771388 1.498511 10 1 0 -1.356100 1.138594 2.451088 11 1 0 0.130902 1.136461 1.484524 12 6 0 -0.921005 -0.771301 1.498570 13 1 0 -1.356125 -1.138440 2.451158 14 1 0 0.130918 -1.136359 1.484656 15 6 0 2.564735 0.000045 0.377810 16 6 0 1.089569 -0.672259 -1.240551 17 6 0 1.089545 0.672188 -1.240597 18 1 0 3.639452 0.000057 0.153318 19 1 0 0.588995 -1.449307 -1.776073 20 1 0 0.588943 1.449183 -1.776170 21 1 0 2.291717 0.000076 1.440355 22 8 0 1.961823 1.166193 -0.254866 23 8 0 1.961864 -1.166166 -0.254788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 2.840982 0.000000 4 C 1.461758 2.439760 1.341493 0.000000 5 H 1.087411 2.129499 3.388748 2.181243 0.000000 6 H 2.128207 1.089068 3.929907 3.444622 2.495544 7 H 3.444622 3.929907 1.089068 2.128206 4.301534 8 H 2.181243 3.388748 2.129499 1.087411 2.445932 9 C 2.918267 2.574935 1.499180 2.502248 4.003670 10 H 3.707053 3.318686 2.131800 3.227028 4.767676 11 H 3.685163 3.311128 2.122879 3.202838 4.745165 12 C 2.502248 1.499180 2.574935 2.918267 3.500866 13 H 3.227009 2.131798 3.318657 3.707021 4.142585 14 H 3.202858 2.122882 3.311156 3.685196 4.117972 15 C 4.967568 4.443731 4.443759 4.967586 5.761275 16 C 3.392142 3.255380 3.797012 3.670429 3.896190 17 C 3.670397 3.796970 3.255409 3.392156 4.297516 18 H 5.980950 5.476635 5.476661 5.980967 6.710376 19 H 3.142936 3.090228 4.217146 3.757007 3.375030 20 H 3.756964 4.217099 3.090246 3.142938 4.298856 21 H 5.038116 4.323572 4.323597 5.038130 5.946436 22 O 4.630042 4.481228 3.668169 4.245953 5.425805 23 O 4.245947 3.668151 4.481269 4.630074 4.871827 6 7 8 9 10 6 H 0.000000 7 H 5.018723 0.000000 8 H 4.301534 2.495544 0.000000 9 C 3.541330 2.190592 3.500865 0.000000 10 H 4.205392 2.501468 4.142602 1.109749 0.000000 11 H 4.203330 2.502299 4.117954 1.113555 1.773535 12 C 2.190591 3.541330 4.003670 1.542689 2.178141 13 H 2.501482 4.205359 4.767638 2.178141 2.277035 14 H 2.502283 4.203361 4.745205 2.178590 2.884549 15 C 4.900799 4.900851 5.761307 3.741845 4.579053 16 C 3.670750 4.496923 4.297566 3.691752 4.784212 17 C 4.496860 3.670810 3.896226 3.399251 4.452780 18 H 5.854229 5.854279 6.710409 4.816883 5.615297 19 H 3.279843 5.030366 4.298916 4.234916 5.324426 20 H 5.030302 3.279897 3.375057 3.669185 4.663622 21 H 4.787568 4.787612 5.946462 3.304536 3.952768 22 O 5.188395 3.900575 4.871850 3.397199 4.281538 23 O 3.900525 5.188454 5.425850 3.890909 4.862363 11 12 13 14 15 11 H 0.000000 12 C 2.178591 0.000000 13 H 2.884580 1.109749 0.000000 14 H 2.272820 1.113554 1.773535 0.000000 15 C 2.905134 3.741853 4.579090 2.905166 0.000000 16 C 3.408306 3.399265 4.452803 2.925945 2.290677 17 C 2.925890 3.691749 4.784216 3.408344 2.290677 18 H 3.920899 4.816894 5.615338 3.920933 1.097913 19 H 4.186590 3.669207 4.663647 3.307586 3.262420 20 H 3.307525 4.234904 5.324414 4.186621 3.262420 21 H 2.441812 3.304542 3.952808 2.441823 1.097060 22 O 2.525596 3.890902 4.862373 3.417586 1.457286 23 O 3.417561 3.397223 4.281584 2.525652 1.457286 16 17 18 19 20 16 C 0.000000 17 C 1.344447 0.000000 18 H 2.982747 2.982748 0.000000 19 H 1.068252 2.244555 3.889536 0.000000 20 H 2.244555 1.068252 3.889536 2.898490 0.000000 21 H 3.014042 3.014042 1.863559 3.917318 3.917318 22 O 2.261041 1.405907 2.083489 3.322584 2.068634 23 O 1.405907 2.261041 2.083489 2.068634 3.322584 21 22 23 21 H 0.000000 22 O 2.083850 0.000000 23 O 2.083850 2.332359 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): 1.7733702 0.8185379 0.7865797 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 365.1745027676 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.578100832992E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000526862 -0.000006594 0.000119281 2 6 -0.000352296 0.000009321 -0.000003235 3 6 -0.000352324 -0.000009327 -0.000003213 4 6 -0.000526897 0.000006586 0.000119301 5 1 -0.000054140 0.000001596 0.000022783 6 1 -0.000029654 0.000001024 0.000000529 7 1 -0.000029660 -0.000001025 0.000000533 8 1 -0.000054145 -0.000001598 0.000022791 9 6 -0.000137673 0.000004407 -0.000140949 10 1 0.000006340 -0.000001324 -0.000011499 11 1 -0.000018488 -0.000001735 -0.000027629 12 6 -0.000137733 -0.000004397 -0.000140902 13 1 0.000006317 0.000001329 -0.000011487 14 1 -0.000018484 0.000001724 -0.000027611 15 6 0.000495662 -0.000000003 -0.000105476 16 6 0.000251333 -0.000001029 0.000131009 17 6 0.000251329 0.000001043 0.000131018 18 1 0.000036543 0.000000000 -0.000019200 19 1 0.000015550 0.000001503 0.000019561 20 1 0.000015550 -0.000001501 0.000019562 21 1 0.000052130 -0.000000001 -0.000007990 22 8 0.000553796 -0.000003632 -0.000043575 23 8 0.000553809 0.000003634 -0.000043602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553809 RMS 0.000168606 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 = 0.007519259 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04956 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260508 -0.730927 -0.620872 2 6 0 -1.655441 -1.420502 0.357885 3 6 0 -1.655506 1.420491 0.357803 4 6 0 -2.260547 0.730832 -0.620910 5 1 0 -2.781515 -1.223040 -1.438717 6 1 0 -1.654642 -2.509369 0.378756 7 1 0 -1.654764 2.509359 0.378618 8 1 0 -2.781591 1.222875 -1.438774 9 6 0 -0.924471 0.771390 1.494366 10 1 0 -1.354361 1.138603 2.449304 11 1 0 0.127474 1.136217 1.474807 12 6 0 -0.924462 -0.771303 1.494427 13 1 0 -1.354392 -1.138446 2.449374 14 1 0 0.127488 -1.136118 1.474945 15 6 0 2.578706 0.000045 0.374943 16 6 0 1.096180 -0.672256 -1.236743 17 6 0 1.096156 0.672186 -1.236788 18 1 0 3.652574 0.000057 0.146463 19 1 0 0.592993 -1.449287 -1.769883 20 1 0 0.592941 1.449164 -1.769980 21 1 0 2.309511 0.000076 1.438465 22 8 0 1.973409 1.166189 -0.255503 23 8 0 1.973451 -1.166163 -0.255425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439761 2.840994 0.000000 4 C 1.461759 2.439761 1.341486 0.000000 5 H 1.087426 2.129510 3.388753 2.181246 0.000000 6 H 2.128189 1.089067 3.929916 3.444613 2.495535 7 H 3.444613 3.929916 1.089067 2.128189 4.301521 8 H 2.181246 3.388752 2.129510 1.087426 2.445916 9 C 2.918250 2.574937 1.499173 2.502226 4.003666 10 H 3.707050 3.318690 2.131789 3.227021 4.767686 11 H 3.685180 3.311060 2.123093 3.202969 4.745201 12 C 2.502227 1.499173 2.574937 2.918250 3.500864 13 H 3.226999 2.131786 3.318659 3.707015 4.142594 14 H 3.202991 2.123096 3.311091 3.685216 4.118165 15 C 4.994393 4.466122 4.466151 4.994411 5.789410 16 C 3.413224 3.267129 3.807092 3.689922 3.921821 17 C 3.689888 3.807048 3.267159 3.413239 4.320764 18 H 6.007302 5.498883 5.498910 6.007320 6.738417 19 H 3.158914 3.095752 4.221188 3.770378 3.398259 20 H 3.770333 4.221139 3.095770 3.158917 4.317101 21 H 5.065601 4.348166 4.348192 5.065616 5.974340 22 O 4.653880 4.498419 3.689151 4.271937 5.451396 23 O 4.271930 3.689132 4.498461 4.653913 4.900318 6 7 8 9 10 6 H 0.000000 7 H 5.018728 0.000000 8 H 4.301521 2.495535 0.000000 9 C 3.541344 2.190607 3.500864 0.000000 10 H 4.205358 2.501391 4.142613 1.109755 0.000000 11 H 4.203280 2.502702 4.118145 1.113584 1.773551 12 C 2.190607 3.541343 4.003666 1.542693 2.178151 13 H 2.501407 4.205322 4.767644 2.178152 2.277049 14 H 2.502685 4.203315 4.745245 2.178435 2.884372 15 C 4.921220 4.921274 5.789444 3.757702 4.590021 16 C 3.681283 4.505525 4.320816 3.691355 4.782395 17 C 4.505460 3.681345 3.921859 3.398820 4.450826 18 H 5.875178 5.875230 6.738452 4.833336 5.627500 19 H 3.285162 5.033820 4.317163 4.229590 5.318919 20 H 5.033754 3.285219 3.398289 3.663041 4.657337 21 H 4.809865 4.809912 5.974367 3.325160 3.967618 22 O 5.203342 3.920440 4.900344 3.408169 4.288449 23 O 3.920388 5.203404 5.451444 3.900491 4.868452 11 12 13 14 15 11 H 0.000000 12 C 2.178437 0.000000 13 H 2.884406 1.109756 0.000000 14 H 2.272335 1.113583 1.773551 0.000000 15 C 2.917041 3.757712 4.590063 2.917077 0.000000 16 C 3.400217 3.398837 4.450853 2.916639 2.290721 17 C 2.916577 3.691354 4.782401 3.400262 2.290721 18 H 3.934678 4.833348 5.627548 3.934716 1.097905 19 H 4.174872 3.663066 4.657366 3.292975 3.262499 20 H 3.292907 4.229578 5.318907 4.174909 3.262500 21 H 2.460371 3.325167 3.967663 2.460385 1.097062 22 O 2.530286 3.900485 4.868466 3.420891 1.457305 23 O 3.420861 3.408195 4.288501 2.530348 1.457305 16 17 18 19 20 16 C 0.000000 17 C 1.344443 0.000000 18 H 2.983356 2.983356 0.000000 19 H 1.068276 2.244552 3.890247 0.000000 20 H 2.244552 1.068276 3.890247 2.898451 0.000000 21 H 3.013460 3.013460 1.863622 3.916707 3.916707 22 O 2.261027 1.405892 2.083515 3.322592 2.068673 23 O 1.405892 2.261027 2.083515 2.068673 3.322592 21 22 23 21 H 0.000000 22 O 2.083822 0.000000 23 O 2.083822 2.332352 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): 1.7781161 0.8121364 0.7797529 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 364.8051451574 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.579106326683E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=3.85D-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=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489735 -0.000008012 0.000112496 2 6 -0.000316845 0.000011432 -0.000014519 3 6 -0.000316879 -0.000011436 -0.000014490 4 6 -0.000489777 0.000008007 0.000112522 5 1 -0.000050338 0.000001884 0.000023160 6 1 -0.000026427 0.000001220 -0.000000447 7 1 -0.000026434 -0.000001221 -0.000000441 8 1 -0.000050344 -0.000001887 0.000023170 9 6 -0.000105747 0.000005055 -0.000151055 10 1 0.000009160 -0.000001560 -0.000013572 11 1 -0.000016957 -0.000001808 -0.000028090 12 6 -0.000105809 -0.000005041 -0.000151005 13 1 0.000009136 0.000001564 -0.000013558 14 1 -0.000016949 0.000001796 -0.000028072 15 6 0.000459839 -0.000000003 -0.000099926 16 6 0.000215211 -0.000000999 0.000141961 17 6 0.000215208 0.000001011 0.000141968 18 1 0.000031965 0.000000000 -0.000019437 19 1 0.000012906 0.000001775 0.000020803 20 1 0.000012906 -0.000001774 0.000020805 21 1 0.000050434 -0.000000001 -0.000008666 22 8 0.000497732 -0.000004561 -0.000026792 23 8 0.000497745 0.000004558 -0.000026817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497745 RMS 0.000154240 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 = 0.009634778 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.30724 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275656 -0.730927 -0.617754 2 6 0 -1.664869 -1.420508 0.357432 3 6 0 -1.664934 1.420497 0.357352 4 6 0 -2.275696 0.730833 -0.617791 5 1 0 -2.801450 -1.223034 -1.432554 6 1 0 -1.664127 -2.509371 0.378380 7 1 0 -1.664252 2.509361 0.378243 8 1 0 -2.801529 1.222868 -1.432609 9 6 0 -0.927303 0.771392 1.489635 10 1 0 -1.351670 1.138603 2.447049 11 1 0 0.124625 1.135999 1.464179 12 6 0 -0.927296 -0.771305 1.489697 13 1 0 -1.351708 -1.138443 2.447120 14 1 0 0.124636 -1.135902 1.464324 15 6 0 2.592784 0.000045 0.372029 16 6 0 1.102306 -0.672254 -1.232371 17 6 0 1.102282 0.672184 -1.232416 18 1 0 3.665659 0.000056 0.138961 19 1 0 0.596348 -1.449266 -1.762962 20 1 0 0.596296 1.449143 -1.763058 21 1 0 2.328010 0.000075 1.436662 22 8 0 1.984754 1.166184 -0.255836 23 8 0 1.984796 -1.166158 -0.255759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439762 2.841004 0.000000 4 C 1.461760 2.439762 1.341481 0.000000 5 H 1.087441 2.129522 3.388758 2.181250 0.000000 6 H 2.128171 1.089065 3.929924 3.444604 2.495526 7 H 3.444604 3.929924 1.089065 2.128171 4.301509 8 H 2.181250 3.388758 2.129522 1.087441 2.445902 9 C 2.918237 2.574939 1.499167 2.502210 4.003667 10 H 3.707009 3.318680 2.131768 3.226972 4.767653 11 H 3.685268 3.311027 2.123329 3.203170 4.745314 12 C 2.502210 1.499167 2.574939 2.918237 3.500866 13 H 3.226949 2.131765 3.318646 3.706970 4.142557 14 H 3.203195 2.123332 3.311061 3.685308 4.118431 15 C 5.021523 4.488405 4.488436 5.021542 5.818092 16 C 3.433922 3.277898 3.816339 3.709078 3.947498 17 C 3.709042 3.816294 3.277929 3.433939 4.344080 18 H 6.033753 5.520893 5.520921 6.033773 6.766765 19 H 3.174259 3.100000 4.224295 3.783238 3.421313 20 H 3.783191 4.224244 3.100020 3.174263 4.335256 21 H 5.093989 4.373313 4.373340 5.094005 6.003312 22 O 4.677725 4.515176 3.709568 4.297904 5.477296 23 O 4.297896 3.709548 4.515220 4.677759 4.929121 6 7 8 9 10 6 H 0.000000 7 H 5.018733 0.000000 8 H 4.301509 2.495526 0.000000 9 C 3.541357 2.190621 3.500866 0.000000 10 H 4.205323 2.501329 4.142577 1.109763 0.000000 11 H 4.203250 2.503090 4.118410 1.113615 1.773552 12 C 2.190621 3.541356 4.003667 1.542697 2.178156 13 H 2.501346 4.205284 4.767606 2.178157 2.277046 14 H 2.503072 4.203289 4.745362 2.178299 2.884198 15 C 4.941508 4.941565 5.818129 3.772934 4.600080 16 C 3.690890 4.513380 4.344135 3.689545 4.779052 17 C 4.513311 3.690956 3.947540 3.396854 4.447234 18 H 5.895861 5.895916 6.766803 4.849183 5.638896 19 H 3.289212 5.036448 4.335321 4.222822 5.311877 20 H 5.036378 3.289273 3.421347 3.655231 4.649302 21 H 4.832643 4.832693 6.003341 3.345862 3.982106 22 O 5.217880 3.939724 4.929149 3.417982 4.293958 23 O 3.939669 5.217945 5.477347 3.909069 4.873304 11 12 13 14 15 11 H 0.000000 12 C 2.178301 0.000000 13 H 2.884236 1.109763 0.000000 14 H 2.271901 1.113614 1.773552 0.000000 15 C 2.928308 3.772946 4.600127 2.928350 0.000000 16 C 3.390726 3.396874 4.447266 2.905680 2.290766 17 C 2.905609 3.689546 4.779061 3.390778 2.290766 18 H 3.947846 4.849198 5.638950 3.947890 1.097899 19 H 4.161797 3.655258 4.649336 3.276597 3.262582 20 H 3.276521 4.222812 5.311866 4.161841 3.262582 21 H 2.479109 3.345871 3.982157 2.479126 1.097064 22 O 2.533662 3.909064 4.873321 3.423243 1.457325 23 O 3.423207 3.418011 4.294017 2.533731 1.457325 16 17 18 19 20 16 C 0.000000 17 C 1.344438 0.000000 18 H 2.983846 2.983846 0.000000 19 H 1.068301 2.244549 3.890825 0.000000 20 H 2.244549 1.068301 3.890825 2.898409 0.000000 21 H 3.012991 3.012992 1.863689 3.916227 3.916228 22 O 2.261015 1.405881 2.083546 3.322601 2.068719 23 O 1.405881 2.261015 2.083546 2.068719 3.322601 21 22 23 21 H 0.000000 22 O 2.083792 0.000000 23 O 2.083791 2.332342 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): 1.7833426 0.8060159 0.7731252 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 364.4580522268 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.580031840539E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000454474 -0.000009397 0.000107084 2 6 -0.000285785 0.000013469 -0.000023000 3 6 -0.000285824 -0.000013472 -0.000022964 4 6 -0.000454522 0.000009393 0.000107114 5 1 -0.000046542 0.000002165 0.000023524 6 1 -0.000023606 0.000001411 -0.000001175 7 1 -0.000023615 -0.000001412 -0.000001167 8 1 -0.000046548 -0.000002168 0.000023536 9 6 -0.000080376 0.000005659 -0.000156998 10 1 0.000011256 -0.000001779 -0.000015304 11 1 -0.000015925 -0.000001867 -0.000028007 12 6 -0.000080435 -0.000005639 -0.000156947 13 1 0.000011229 0.000001782 -0.000015288 14 1 -0.000015914 0.000001854 -0.000027987 15 6 0.000424926 -0.000000004 -0.000093896 16 6 0.000186052 -0.000000966 0.000147632 17 6 0.000186052 0.000000972 0.000147633 18 1 0.000027597 0.000000000 -0.000019091 19 1 0.000010947 0.000002008 0.000021424 20 1 0.000010946 -0.000002007 0.000021426 21 1 0.000048282 -0.000000001 -0.000009427 22 8 0.000448132 -0.000005389 -0.000014049 23 8 0.000448146 0.000005386 -0.000014074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454522 RMS 0.000141509 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 = 0.011964705 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56493 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290946 -0.730929 -0.614604 2 6 0 -1.674070 -1.420512 0.356735 3 6 0 -1.674138 1.420501 0.356656 4 6 0 -2.290988 0.730834 -0.614640 5 1 0 -2.821800 -1.223028 -1.426140 6 1 0 -1.673328 -2.509374 0.377727 7 1 0 -1.673458 2.509364 0.377593 8 1 0 -2.821882 1.222862 -1.426192 9 6 0 -0.929590 0.771394 1.484393 10 1 0 -1.348154 1.138594 2.444373 11 1 0 0.122272 1.135805 1.452774 12 6 0 -0.929585 -0.771307 1.484457 13 1 0 -1.348202 -1.138430 2.444444 14 1 0 0.122281 -1.135711 1.452928 15 6 0 2.606890 0.000045 0.369095 16 6 0 1.108031 -0.672252 -1.227543 17 6 0 1.108007 0.672182 -1.227588 18 1 0 3.678651 0.000056 0.130976 19 1 0 0.599194 -1.449244 -1.755455 20 1 0 0.599142 1.449121 -1.755551 21 1 0 2.347003 0.000075 1.434934 22 8 0 1.995862 1.166179 -0.255910 23 8 0 1.995904 -1.166152 -0.255833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 2.841013 0.000000 4 C 1.461762 2.439763 1.341477 0.000000 5 H 1.087455 2.129537 3.388766 2.181254 0.000000 6 H 2.128154 1.089064 3.929931 3.444596 2.495518 7 H 3.444596 3.929931 1.089064 2.128154 4.301498 8 H 2.181254 3.388765 2.129537 1.087455 2.445890 9 C 2.918227 2.574940 1.499161 2.502197 4.003671 10 H 3.706927 3.318656 2.131736 3.226881 4.767574 11 H 3.685426 3.311028 2.123586 3.203440 4.745503 12 C 2.502197 1.499161 2.574940 2.918228 3.500872 13 H 3.226855 2.131733 3.318617 3.706883 4.142471 14 H 3.203467 2.123589 3.311066 3.685471 4.118771 15 C 5.048839 4.510516 4.510548 5.048861 5.847174 16 C 3.454299 3.287844 3.824887 3.727952 3.973205 17 C 3.727914 3.824840 3.287877 3.454317 4.367450 18 H 6.060223 5.542617 5.542647 6.060244 6.795322 19 H 3.189111 3.103209 4.226640 3.795702 3.444245 20 H 3.795653 4.226587 3.103230 3.189116 4.353359 21 H 5.123040 4.398819 4.398848 5.123057 6.033096 22 O 4.701531 4.531523 3.729452 4.323805 5.503418 23 O 4.323796 3.729430 4.531570 4.701568 4.958137 6 7 8 9 10 6 H 0.000000 7 H 5.018737 0.000000 8 H 4.301498 2.495518 0.000000 9 C 3.541369 2.190635 3.500872 0.000000 10 H 4.205286 2.501282 4.142494 1.109772 0.000000 11 H 4.203241 2.503462 4.118747 1.113647 1.773536 12 C 2.190635 3.541369 4.003671 1.542701 2.178155 13 H 2.501302 4.205242 4.767521 2.178156 2.277024 14 H 2.503442 4.203284 4.745556 2.178181 2.884026 15 C 4.961605 4.961666 5.847214 3.787553 4.609279 16 C 3.699712 4.520599 4.367509 3.686544 4.774409 17 C 4.520526 3.699782 3.973251 3.393595 4.442248 18 H 5.916232 5.916291 6.795363 4.864420 5.649499 19 H 3.292218 5.038394 4.353428 4.214858 5.303549 20 H 5.038321 3.292283 3.444282 3.646035 4.639801 21 H 4.855726 4.855780 6.033128 3.366517 3.996170 22 O 5.232030 3.958456 4.958168 3.426773 4.298225 23 O 3.958397 5.232099 5.503471 3.916757 4.877058 11 12 13 14 15 11 H 0.000000 12 C 2.178183 0.000000 13 H 2.884068 1.109772 0.000000 14 H 2.271516 1.113646 1.773536 0.000000 15 C 2.938986 3.787568 4.609333 2.939033 0.000000 16 C 3.380073 3.393617 4.442284 2.893342 2.290811 17 C 2.893262 3.686547 4.774421 3.380133 2.290811 18 H 3.960417 4.864437 5.649560 3.960466 1.097894 19 H 4.147610 3.646066 4.639839 3.258754 3.262667 20 H 3.258669 4.214850 5.303539 4.147661 3.262667 21 H 2.497924 3.366527 3.996228 2.497943 1.097067 22 O 2.535915 3.916754 4.877079 3.424782 1.457345 23 O 3.424740 3.426806 4.298292 2.535992 1.457345 16 17 18 19 20 16 C 0.000000 17 C 1.344433 0.000000 18 H 2.984235 2.984235 0.000000 19 H 1.068327 2.244545 3.891291 0.000000 20 H 2.244545 1.068327 3.891291 2.898365 0.000000 21 H 3.012617 3.012618 1.863758 3.915858 3.915859 22 O 2.261004 1.405873 2.083579 3.322612 2.068769 23 O 1.405872 2.261004 2.083579 2.068769 3.322612 21 22 23 21 H 0.000000 22 O 2.083759 0.000000 23 O 2.083759 2.332331 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): 1.7889912 0.8001488 0.7666861 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 364.1308928052 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000225 0.000000 -0.000139 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) = -0.580885105154E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-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=7.17D-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 -0.000420669 -0.000010691 0.000102669 2 6 -0.000258476 0.000015357 -0.000028980 3 6 -0.000258524 -0.000015358 -0.000028931 4 6 -0.000420721 0.000010691 0.000102700 5 1 -0.000042746 0.000002423 0.000023807 6 1 -0.000021131 0.000001589 -0.000001692 7 1 -0.000021142 -0.000001590 -0.000001683 8 1 -0.000042752 -0.000002427 0.000023821 9 6 -0.000060889 0.000006186 -0.000159015 10 1 0.000012656 -0.000001971 -0.000016663 11 1 -0.000015275 -0.000001901 -0.000027404 12 6 -0.000060947 -0.000006160 -0.000158964 13 1 0.000012628 0.000001974 -0.000016642 14 1 -0.000015261 0.000001889 -0.000027384 15 6 0.000390937 -0.000000004 -0.000087478 16 6 0.000162898 -0.000000934 0.000148452 17 6 0.000162894 0.000000936 0.000148458 18 1 0.000023555 0.000000000 -0.000018285 19 1 0.000009557 0.000002185 0.000021448 20 1 0.000009556 -0.000002184 0.000021450 21 1 0.000045733 -0.000000001 -0.000010122 22 8 0.000404054 -0.000006058 -0.000004773 23 8 0.000404064 0.000006050 -0.000004790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420721 RMS 0.000130004 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 = 0.014419619 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82264 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306343 -0.730930 -0.611401 2 6 0 -1.683072 -1.420515 0.355840 3 6 0 -1.683142 1.420504 0.355762 4 6 0 -2.306388 0.730835 -0.611436 5 1 0 -2.842478 -1.223023 -1.419481 6 1 0 -1.682271 -2.509376 0.376844 7 1 0 -1.682406 2.509366 0.376713 8 1 0 -2.842566 1.222857 -1.419530 9 6 0 -0.931427 0.771396 1.478726 10 1 0 -1.343966 1.138575 2.441331 11 1 0 0.120317 1.135637 1.440742 12 6 0 -0.931424 -0.771308 1.478792 13 1 0 -1.344024 -1.138407 2.441402 14 1 0 0.120324 -1.135546 1.440906 15 6 0 2.620964 0.000045 0.366167 16 6 0 1.113457 -0.672249 -1.222375 17 6 0 1.113433 0.672180 -1.222419 18 1 0 3.691510 0.000056 0.122667 19 1 0 0.601682 -1.449221 -1.747522 20 1 0 0.601629 1.449098 -1.747618 21 1 0 2.366299 0.000075 1.433269 22 8 0 2.006754 1.166172 -0.255771 23 8 0 2.006796 -1.166146 -0.255695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439765 2.841020 0.000000 4 C 1.461765 2.439765 1.341474 0.000000 5 H 1.087469 2.129552 3.388773 2.181259 0.000000 6 H 2.128136 1.089063 3.929937 3.444588 2.495509 7 H 3.444588 3.929937 1.089063 2.128136 4.301489 8 H 2.181259 3.388773 2.129552 1.087469 2.445880 9 C 2.918221 2.574941 1.499155 2.502187 4.003677 10 H 3.706803 3.318615 2.131694 3.226746 4.767447 11 H 3.685654 3.311063 2.123864 3.203779 4.745768 12 C 2.502188 1.499155 2.574940 2.918221 3.500880 13 H 3.226717 2.131691 3.318572 3.706755 4.142335 14 H 3.203809 2.123867 3.311105 3.685704 4.119182 15 C 5.076251 4.532419 4.532454 5.076274 5.876532 16 C 3.474445 3.297157 3.832897 3.746629 3.998953 17 C 3.746589 3.832847 3.297193 3.474466 4.390884 18 H 6.086661 5.564039 5.564071 6.086684 6.824012 19 H 3.203642 3.105650 4.228422 3.807913 3.467134 20 H 3.807862 4.228366 3.105673 3.203650 4.371473 21 H 5.152536 4.424515 4.424547 5.152556 6.063457 22 O 4.725281 4.547509 3.748865 4.349621 5.529695 23 O 4.349611 3.748841 4.547558 4.725320 4.987294 6 7 8 9 10 6 H 0.000000 7 H 5.018742 0.000000 8 H 4.301489 2.495509 0.000000 9 C 3.541381 2.190649 3.500880 0.000000 10 H 4.205247 2.501251 4.142360 1.109782 0.000000 11 H 4.203251 2.503818 4.119156 1.113678 1.773503 12 C 2.190649 3.541380 4.003677 1.542704 2.178147 13 H 2.501273 4.205198 4.767389 2.178148 2.276982 14 H 2.503794 4.203299 4.745827 2.178081 2.883855 15 C 4.981480 4.981546 5.876576 3.801611 4.617708 16 C 3.707915 4.527318 4.390947 3.682609 4.768727 17 C 4.527240 3.707991 3.999003 3.389319 4.436147 18 H 5.936277 5.936341 6.824058 4.879078 5.659368 19 H 3.294435 5.039826 4.371547 4.205977 5.294216 20 H 5.039747 3.294506 3.467176 3.635772 4.629153 21 H 4.878965 4.879023 6.063492 3.387034 4.009793 22 O 5.245833 3.976695 4.987329 3.434710 4.301447 23 O 3.976631 5.245907 5.529753 3.923702 4.879887 11 12 13 14 15 11 H 0.000000 12 C 2.178083 0.000000 13 H 2.883902 1.109783 0.000000 14 H 2.271183 1.113677 1.773503 0.000000 15 C 2.949155 3.801628 4.617770 2.949209 0.000000 16 C 3.368527 3.389344 4.436189 2.879934 2.290856 17 C 2.879844 3.682613 4.768742 3.368596 2.290856 18 H 3.972440 4.879097 5.659437 3.972495 1.097889 19 H 4.132582 3.635806 4.629196 3.239780 3.262752 20 H 3.239685 4.205969 5.294207 4.132641 3.262753 21 H 2.516742 3.387046 4.009859 2.516764 1.097069 22 O 2.537269 3.923701 4.879912 3.425674 1.457366 23 O 3.425625 3.434746 4.301522 2.537355 1.457366 16 17 18 19 20 16 C 0.000000 17 C 1.344429 0.000000 18 H 2.984541 2.984541 0.000000 19 H 1.068353 2.244540 3.891664 0.000000 20 H 2.244541 1.068353 3.891664 2.898318 0.000000 21 H 3.012320 3.012321 1.863829 3.915580 3.915580 22 O 2.260994 1.405866 2.083614 3.322624 2.068823 23 O 1.405866 2.260994 2.083614 2.068823 3.322624 21 22 23 21 H 0.000000 22 O 2.083726 0.000000 23 O 2.083726 2.332319 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): 1.7949964 0.7944976 0.7604161 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 363.8205252631 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.581671511248E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-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 -0.000387945 -0.000011866 0.000098890 2 6 -0.000234347 0.000017036 -0.000032730 3 6 -0.000234401 -0.000017034 -0.000032671 4 6 -0.000388005 0.000011867 0.000098926 5 1 -0.000038949 0.000002651 0.000023948 6 1 -0.000018952 0.000001747 -0.000002025 7 1 -0.000018963 -0.000001747 -0.000002014 8 1 -0.000038954 -0.000002655 0.000023963 9 6 -0.000046608 0.000006613 -0.000157368 10 1 0.000013407 -0.000002128 -0.000017625 11 1 -0.000014903 -0.000001907 -0.000026326 12 6 -0.000046663 -0.000006582 -0.000157318 13 1 0.000013378 0.000002130 -0.000017602 14 1 -0.000014885 0.000001895 -0.000026306 15 6 0.000357848 -0.000000004 -0.000080738 16 6 0.000144806 -0.000000902 0.000144917 17 6 0.000144801 0.000000899 0.000144919 18 1 0.000019924 0.000000000 -0.000017118 19 1 0.000008627 0.000002293 0.000020912 20 1 0.000008627 -0.000002294 0.000020912 21 1 0.000042831 0.000000000 -0.000010633 22 8 0.000364656 -0.000006521 0.000001551 23 8 0.000364668 0.000006511 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388005 RMS 0.000119383 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 = 0.016996312 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08036 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321826 -0.730931 -0.608126 2 6 0 -1.691913 -1.420518 0.354799 3 6 0 -1.691986 1.420507 0.354723 4 6 0 -2.321872 0.730837 -0.608159 5 1 0 -2.863412 -1.223019 -1.412583 6 1 0 -1.690996 -2.509378 0.375779 7 1 0 -1.691138 2.509368 0.375653 8 1 0 -2.863505 1.222853 -1.412629 9 6 0 -0.932922 0.771398 1.472724 10 1 0 -1.339270 1.138545 2.437985 11 1 0 0.118649 1.135494 1.428236 12 6 0 -0.932921 -0.771309 1.472792 13 1 0 -1.339337 -1.138374 2.438056 14 1 0 0.118653 -1.135406 1.428409 15 6 0 2.634961 0.000044 0.363267 16 6 0 1.118701 -0.672247 -1.216985 17 6 0 1.118676 0.672177 -1.217030 18 1 0 3.704218 0.000056 0.114187 19 1 0 0.603975 -1.449197 -1.739329 20 1 0 0.603922 1.449073 -1.739424 21 1 0 2.385727 0.000075 1.431653 22 8 0 2.017464 1.166166 -0.255469 23 8 0 2.017507 -1.166140 -0.255393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439767 2.841025 0.000000 4 C 1.461768 2.439767 1.341471 0.000000 5 H 1.087482 2.129567 3.388782 2.181265 0.000000 6 H 2.128118 1.089062 3.929942 3.444580 2.495499 7 H 3.444580 3.929942 1.089062 2.128118 4.301480 8 H 2.181265 3.388782 2.129567 1.087482 2.445873 9 C 2.918216 2.574941 1.499149 2.502180 4.003685 10 H 3.706636 3.318558 2.131641 3.226566 4.767271 11 H 3.685950 3.311132 2.124161 3.204184 4.746106 12 C 2.502181 1.499149 2.574941 2.918217 3.500890 13 H 3.226534 2.131637 3.318511 3.706582 4.142149 14 H 3.204218 2.124165 3.311179 3.686005 4.119663 15 C 5.103691 4.554109 4.554147 5.103716 5.906067 16 C 3.494478 3.306050 3.840553 3.765217 4.024777 17 C 3.765174 3.840499 3.306089 3.494501 4.414413 18 H 6.113042 5.585172 5.585208 6.113067 6.852788 19 H 3.218048 3.107619 4.229856 3.820035 3.490085 20 H 3.819981 4.229797 3.107645 3.218058 4.389682 21 H 5.182289 4.450264 4.450298 5.182310 6.094186 22 O 4.748977 4.563205 3.767896 4.375356 5.556084 23 O 4.375344 3.767869 4.563258 4.749019 5.016542 6 7 8 9 10 6 H 0.000000 7 H 5.018746 0.000000 8 H 4.301480 2.495499 0.000000 9 C 3.541392 2.190662 3.500889 0.000000 10 H 4.205205 2.501236 4.142177 1.109795 0.000000 11 H 4.203281 2.504155 4.119634 1.113708 1.773451 12 C 2.190661 3.541392 4.003685 1.542708 2.178133 13 H 2.501260 4.205151 4.767207 2.178134 2.276919 14 H 2.504129 4.203334 4.746172 2.177997 2.883684 15 C 5.001126 5.001198 5.906115 3.815189 4.625489 16 C 3.715689 4.533692 4.414482 3.678016 4.762289 17 C 4.533607 3.715772 4.024832 3.384328 4.429236 18 H 5.956007 5.956078 6.852838 4.893225 5.668594 19 H 3.296143 5.040925 4.389761 4.196471 5.284180 20 H 5.040840 3.296221 3.490132 3.624779 4.617701 21 H 4.902234 4.902297 6.094224 3.407353 4.022987 22 O 5.259351 3.994525 5.016582 3.441986 4.303849 23 O 3.994454 5.259432 5.556147 3.930072 4.881988 11 12 13 14 15 11 H 0.000000 12 C 2.178000 0.000000 13 H 2.883736 1.109795 0.000000 14 H 2.270899 1.113707 1.773452 0.000000 15 C 2.958924 3.815208 4.625558 2.958983 0.000000 16 C 3.356371 3.384356 4.429284 2.865785 2.290899 17 C 2.865685 3.678022 4.762308 3.356449 2.290899 18 H 3.983999 4.893247 5.668671 3.984059 1.097885 19 H 4.116993 3.624817 4.617750 3.220026 3.262838 20 H 3.219921 4.196465 5.284173 4.117060 3.262838 21 H 2.535514 3.407367 4.023061 2.535538 1.097071 22 O 2.537972 3.930072 4.882017 3.426100 1.457387 23 O 3.426045 3.442025 4.303933 2.538066 1.457386 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 2.984780 2.984780 0.000000 19 H 1.068380 2.244536 3.891961 0.000000 20 H 2.244536 1.068380 3.891961 2.898270 0.000000 21 H 3.012085 3.012086 1.863902 3.915374 3.915374 22 O 2.260985 1.405860 2.083650 3.322636 2.068879 23 O 1.405860 2.260985 2.083649 2.068879 3.322636 21 22 23 21 H 0.000000 22 O 2.083691 0.000000 23 O 2.083690 2.332306 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): 1.8012874 0.7890178 0.7542888 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 363.5232006489 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.582394631385E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.66D-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 -0.000356005 -0.000012876 0.000095428 2 6 -0.000212871 0.000018456 -0.000034517 3 6 -0.000212938 -0.000018451 -0.000034444 4 6 -0.000356066 0.000012880 0.000095462 5 1 -0.000035153 0.000002839 0.000023899 6 1 -0.000017024 0.000001880 -0.000002198 7 1 -0.000017034 -0.000001881 -0.000002186 8 1 -0.000035159 -0.000002845 0.000023917 9 6 -0.000036825 0.000006924 -0.000152386 10 1 0.000013571 -0.000002246 -0.000018186 11 1 -0.000014717 -0.000001885 -0.000024831 12 6 -0.000036875 -0.000006888 -0.000152337 13 1 0.000013542 0.000002247 -0.000018160 14 1 -0.000014696 0.000001873 -0.000024812 15 6 0.000325631 -0.000000007 -0.000073709 16 6 0.000130877 -0.000000871 0.000137566 17 6 0.000130874 0.000000863 0.000137568 18 1 0.000016751 -0.000000001 -0.000015674 19 1 0.000008054 0.000002329 0.000019866 20 1 0.000008054 -0.000002329 0.000019868 21 1 0.000039627 -0.000000001 -0.000010880 22 8 0.000329188 -0.000006755 0.000005377 23 8 0.000329197 0.000006743 0.000005367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356066 RMS 0.000109384 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 = 0.019739046 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33809 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337380 -0.730933 -0.604758 2 6 0 -1.700640 -1.420520 0.353663 3 6 0 -1.700716 1.420510 0.353589 4 6 0 -2.337429 0.730838 -0.604789 5 1 0 -2.884537 -1.223017 -1.405456 6 1 0 -1.699553 -2.509380 0.374585 7 1 0 -1.699702 2.509371 0.374463 8 1 0 -2.884637 1.222851 -1.405497 9 6 0 -0.934190 0.771400 1.466479 10 1 0 -1.334234 1.138505 2.434402 11 1 0 0.117151 1.135375 1.415407 12 6 0 -0.934191 -0.771311 1.466549 13 1 0 -1.334313 -1.138329 2.434474 14 1 0 0.117153 -1.135290 1.415591 15 6 0 2.648849 0.000044 0.360415 16 6 0 1.123883 -0.672246 -1.211498 17 6 0 1.123858 0.672175 -1.211542 18 1 0 3.716769 0.000056 0.105682 19 1 0 0.606243 -1.449172 -1.731042 20 1 0 0.606190 1.449048 -1.731137 21 1 0 2.405132 0.000074 1.430075 22 8 0 2.028036 1.166159 -0.255054 23 8 0 2.028079 -1.166134 -0.254978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439770 2.841030 0.000000 4 C 1.461772 2.439770 1.341469 0.000000 5 H 1.087495 2.129582 3.388791 2.181271 0.000000 6 H 2.128100 1.089061 3.929946 3.444572 2.495488 7 H 3.444572 3.929946 1.089061 2.128100 4.301472 8 H 2.181271 3.388791 2.129582 1.087495 2.445868 9 C 2.918213 2.574941 1.499144 2.502175 4.003694 10 H 3.706426 3.318484 2.131576 3.226341 4.767047 11 H 3.686312 3.311234 2.124477 3.204654 4.746516 12 C 2.502175 1.499144 2.574940 2.918214 3.500900 13 H 3.226305 2.131572 3.318432 3.706366 4.141911 14 H 3.204691 2.124481 3.311285 3.686373 4.120212 15 C 5.131117 4.575599 4.575641 5.131145 5.935700 16 C 3.514529 3.314750 3.848049 3.783837 4.050728 17 C 3.783790 3.847991 3.314794 3.514555 4.438083 18 H 6.139363 5.606054 5.606094 6.139391 6.881619 19 H 3.232537 3.109425 4.231173 3.832244 3.513217 20 H 3.832186 4.231109 3.109456 3.232550 4.408080 21 H 5.212133 4.475948 4.475985 5.212156 6.125094 22 O 4.772641 4.578697 3.786652 4.401034 5.582558 23 O 4.401020 3.786621 4.578755 4.772686 5.045853 6 7 8 9 10 6 H 0.000000 7 H 5.018751 0.000000 8 H 4.301472 2.495488 0.000000 9 C 3.541403 2.190674 3.500900 0.000000 10 H 4.205160 2.501237 4.141942 1.109809 0.000000 11 H 4.203328 2.504473 4.120180 1.113735 1.773381 12 C 2.190674 3.541402 4.003694 1.542710 2.178112 13 H 2.501265 4.205101 4.766975 2.178113 2.276835 14 H 2.504444 4.203387 4.746589 2.177930 2.883513 15 C 5.020559 5.020638 5.935753 3.828385 4.632760 16 C 3.723239 4.539888 4.438159 3.673055 4.755391 17 C 4.539795 3.723330 4.050789 3.378936 4.421831 18 H 5.975459 5.975538 6.881674 4.906950 5.677291 19 H 3.297635 5.041884 4.408166 4.186647 5.273751 20 H 5.041792 3.297722 3.513271 3.613410 4.605801 21 H 4.925429 4.925499 6.125137 3.427439 4.035784 22 O 5.272661 4.012049 5.045898 3.448810 4.305670 23 O 4.011969 5.272749 5.582626 3.936050 4.883572 11 12 13 14 15 11 H 0.000000 12 C 2.177932 0.000000 13 H 2.883570 1.109810 0.000000 14 H 2.270665 1.113733 1.773382 0.000000 15 C 2.968413 3.828407 4.632838 2.968479 0.000000 16 C 3.343895 3.378967 4.421885 2.851230 2.290940 17 C 2.851118 3.673063 4.755414 3.343982 2.290941 18 H 3.995194 4.906974 5.677377 3.995260 1.097880 19 H 4.101126 3.613450 4.605855 3.199849 3.262922 20 H 3.199733 4.186641 5.273745 4.101203 3.262922 21 H 2.554207 3.427454 4.035867 2.554233 1.097073 22 O 2.538280 3.936050 4.883606 3.426251 1.457407 23 O 3.426189 3.448853 4.305764 2.538384 1.457407 16 17 18 19 20 16 C 0.000000 17 C 1.344421 0.000000 18 H 2.984964 2.984964 0.000000 19 H 1.068406 2.244531 3.892195 0.000000 20 H 2.244531 1.068406 3.892196 2.898220 0.000000 21 H 3.011896 3.011897 1.863977 3.915224 3.915224 22 O 2.260976 1.405855 2.083686 3.322648 2.068936 23 O 1.405854 2.260976 2.083686 2.068935 3.322649 21 22 23 21 H 0.000000 22 O 2.083654 0.000000 23 O 2.083654 2.332293 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): 1.8077894 0.7836606 0.7482742 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 363.2347862166 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.583056762799E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=7.20D-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 -0.000324641 -0.000013698 0.000091988 2 6 -0.000193585 0.000019581 -0.000034606 3 6 -0.000193651 -0.000019576 -0.000034525 4 6 -0.000324711 0.000013705 0.000092029 5 1 -0.000031372 0.000002984 0.000023628 6 1 -0.000015306 0.000001987 -0.000002232 7 1 -0.000015319 -0.000001986 -0.000002217 8 1 -0.000031378 -0.000002990 0.000023648 9 6 -0.000030783 0.000007118 -0.000144467 10 1 0.000013229 -0.000002323 -0.000018360 11 1 -0.000014640 -0.000001839 -0.000022995 12 6 -0.000030826 -0.000007077 -0.000144418 13 1 0.000013200 0.000002323 -0.000018331 14 1 -0.000014616 0.000001826 -0.000022977 15 6 0.000294264 -0.000000006 -0.000066430 16 6 0.000120232 -0.000000840 0.000127017 17 6 0.000120229 0.000000827 0.000127018 18 1 0.000014058 -0.000000001 -0.000014032 19 1 0.000007739 0.000002289 0.000018384 20 1 0.000007740 -0.000002290 0.000018382 21 1 0.000036175 0.000000000 -0.000010814 22 8 0.000296977 -0.000006754 0.000007156 23 8 0.000296986 0.000006739 0.000007153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324711 RMS 0.000099819 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 = 0.022514836 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59583 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352997 -0.730935 -0.601278 2 6 0 -1.709306 -1.420522 0.352486 3 6 0 -1.709387 1.420512 0.352415 4 6 0 -2.353050 0.730841 -0.601307 5 1 0 -2.905795 -1.223015 -1.398110 6 1 0 -1.707997 -2.509383 0.373313 7 1 0 -1.708155 2.509374 0.373197 8 1 0 -2.905902 1.222850 -1.398146 9 6 0 -0.935348 0.771402 1.460084 10 1 0 -1.329028 1.138455 2.430652 11 1 0 0.115709 1.135280 1.402404 12 6 0 -0.935351 -0.771311 1.460156 13 1 0 -1.329118 -1.138274 2.430723 14 1 0 0.115708 -1.135197 1.402599 15 6 0 2.662606 0.000044 0.357634 16 6 0 1.129128 -0.672245 -1.206033 17 6 0 1.129103 0.672174 -1.206078 18 1 0 3.729168 0.000055 0.097296 19 1 0 0.608658 -1.449147 -1.722831 20 1 0 0.608604 1.449023 -1.722927 21 1 0 2.424368 0.000074 1.428529 22 8 0 2.038518 1.166153 -0.254575 23 8 0 2.038561 -1.166128 -0.254499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439772 2.841035 0.000000 4 C 1.461776 2.439772 1.341467 0.000000 5 H 1.087507 2.129596 3.388801 2.181279 0.000000 6 H 2.128081 1.089060 3.929951 3.444564 2.495476 7 H 3.444564 3.929951 1.089060 2.128080 4.301465 8 H 2.181279 3.388800 2.129596 1.087507 2.445865 9 C 2.918211 2.574940 1.499138 2.502170 4.003703 10 H 3.706174 3.318395 2.131501 3.226072 4.766776 11 H 3.686734 3.311364 2.124808 3.205183 4.746991 12 C 2.502171 1.499138 2.574940 2.918211 3.500910 13 H 3.226032 2.131497 3.318337 3.706107 4.141625 14 H 3.205223 2.124812 3.311421 3.686801 4.120821 15 C 5.158500 4.596918 4.596965 5.158531 5.965367 16 C 3.534737 3.323493 3.855588 3.802618 4.076867 17 C 3.802567 3.855524 3.323543 3.534767 4.461953 18 H 6.165638 5.626737 5.626782 6.165669 6.910491 19 H 3.247323 3.111385 4.232602 3.844720 3.536659 20 H 3.844658 4.232533 3.111421 3.247339 4.426771 21 H 5.241918 4.501470 4.501511 5.241944 6.156012 22 O 4.796306 4.594083 3.805250 4.426690 5.609102 23 O 4.426673 3.805215 4.594145 4.796354 5.075209 6 7 8 9 10 6 H 0.000000 7 H 5.018756 0.000000 8 H 4.301465 2.495476 0.000000 9 C 3.541413 2.190685 3.500910 0.000000 10 H 4.205113 2.501255 4.141660 1.109826 0.000000 11 H 4.203391 2.504772 4.120786 1.113757 1.773294 12 C 2.190685 3.541412 4.003703 1.542713 2.178084 13 H 2.501285 4.205047 4.766696 2.178086 2.276729 14 H 2.504739 4.203456 4.747071 2.177876 2.883340 15 C 5.039806 5.039894 5.965426 3.841310 4.639669 16 C 3.730775 4.546080 4.462035 3.668018 4.748330 17 C 4.545978 3.730878 4.076935 3.373458 4.414253 18 H 5.994684 5.994772 6.910553 4.920353 5.685583 19 H 3.299213 5.042900 4.426863 4.176810 5.263243 20 H 5.042800 3.299311 3.536721 3.602016 4.593810 21 H 4.948464 4.948541 6.156058 3.447264 4.048227 22 O 5.285847 4.029379 5.075260 3.455396 4.307154 23 O 4.029290 5.285944 5.609177 3.941821 4.884854 11 12 13 14 15 11 H 0.000000 12 C 2.177878 0.000000 13 H 2.883403 1.109827 0.000000 14 H 2.270477 1.113756 1.773294 0.000000 15 C 2.977749 3.841333 4.639755 2.977820 0.000000 16 C 3.331382 3.373492 4.414312 2.836601 2.290979 17 C 2.836478 3.668027 4.748357 3.331479 2.290979 18 H 4.006136 4.920380 5.685678 4.006208 1.097875 19 H 4.085261 3.602059 4.593869 3.179603 3.263004 20 H 3.179477 4.176805 5.263239 4.085346 3.263005 21 H 2.572796 3.447281 4.048319 2.572824 1.097075 22 O 2.538449 3.941823 4.884893 3.426315 1.457428 23 O 3.426246 3.455441 4.307256 2.538561 1.457428 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 2.985108 2.985108 0.000000 19 H 1.068432 2.244527 3.892382 0.000000 20 H 2.244527 1.068432 3.892382 2.898170 0.000000 21 H 3.011740 3.011741 1.864051 3.915114 3.915115 22 O 2.260967 1.405848 2.083722 3.322660 2.068992 23 O 1.405848 2.260967 2.083722 2.068991 3.322660 21 22 23 21 H 0.000000 22 O 2.083617 0.000000 23 O 2.083617 2.332281 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): 1.8144239 0.7783765 0.7423410 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 362.9510034075 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.583659456706E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=5.17D-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=1.88D-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=2.33D-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 -0.000293772 -0.000014293 0.000088343 2 6 -0.000176046 0.000020389 -0.000033284 3 6 -0.000176111 -0.000020379 -0.000033190 4 6 -0.000293850 0.000014302 0.000088388 5 1 -0.000027631 0.000003082 0.000023117 6 1 -0.000013766 0.000002060 -0.000002149 7 1 -0.000013779 -0.000002059 -0.000002134 8 1 -0.000027635 -0.000003089 0.000023139 9 6 -0.000027671 0.000007197 -0.000134124 10 1 0.000012482 -0.000002360 -0.000018177 11 1 -0.000014606 -0.000001775 -0.000020909 12 6 -0.000027706 -0.000007151 -0.000134081 13 1 0.000012453 0.000002358 -0.000018147 14 1 -0.000014577 0.000001764 -0.000020892 15 6 0.000263770 -0.000000004 -0.000058954 16 6 0.000112011 -0.000000798 0.000113964 17 6 0.000111999 0.000000778 0.000113962 18 1 0.000011838 -0.000000001 -0.000012257 19 1 0.000007590 0.000002173 0.000016545 20 1 0.000007589 -0.000002174 0.000016545 21 1 0.000032541 0.000000000 -0.000010413 22 8 0.000267437 -0.000006522 0.000007353 23 8 0.000267441 0.000006503 0.000007355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293850 RMS 0.000090579 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 = 0.025323412 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85358 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368673 -0.730937 -0.597669 2 6 0 -1.717967 -1.420524 0.351319 3 6 0 -1.718053 1.420515 0.351251 4 6 0 -2.368729 0.730843 -0.597696 5 1 0 -2.927135 -1.223015 -1.390560 6 1 0 -1.716391 -2.509385 0.372017 7 1 0 -1.716559 2.509377 0.371909 8 1 0 -2.927251 1.222850 -1.390589 9 6 0 -0.936507 0.771403 1.453628 10 1 0 -1.323809 1.138394 2.426803 11 1 0 0.114212 1.135206 1.389360 12 6 0 -0.936512 -0.771312 1.453701 13 1 0 -1.323910 -1.138210 2.426875 14 1 0 0.114210 -1.135125 1.389567 15 6 0 2.676213 0.000044 0.354947 16 6 0 1.134557 -0.672245 -1.200712 17 6 0 1.134532 0.672172 -1.200757 18 1 0 3.741427 0.000055 0.089171 19 1 0 0.611385 -1.449123 -1.714863 20 1 0 0.611332 1.448997 -1.714959 21 1 0 2.443298 0.000074 1.427014 22 8 0 2.048958 1.166147 -0.254078 23 8 0 2.049002 -1.166123 -0.254002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439775 2.841039 0.000000 4 C 1.461780 2.439774 1.341464 0.000000 5 H 1.087518 2.129609 3.388810 2.181287 0.000000 6 H 2.128060 1.089059 3.929955 3.444556 2.495461 7 H 3.444556 3.929955 1.089059 2.128060 4.301458 8 H 2.181287 3.388810 2.129609 1.087519 2.445865 9 C 2.918209 2.574939 1.499132 2.502166 4.003712 10 H 3.705884 3.318292 2.131417 3.225764 4.766463 11 H 3.687207 3.311520 2.125151 3.205760 4.747521 12 C 2.502166 1.499132 2.574938 2.918209 3.500919 13 H 3.225720 2.131412 3.318228 3.705811 4.141296 14 H 3.205805 2.125156 3.311583 3.687281 4.121481 15 C 5.185815 4.618099 4.618151 5.185849 5.995012 16 C 3.555239 3.332508 3.863368 3.821688 4.103259 17 C 3.821632 3.863297 3.332564 3.555273 4.486079 18 H 6.191884 5.647279 5.647329 6.191918 6.939397 19 H 3.262615 3.113809 4.234375 3.857642 3.560537 20 H 3.857574 4.234299 3.113851 3.262635 4.445856 21 H 5.271507 4.526737 4.526783 5.271535 6.186778 22 O 4.820005 4.609458 3.823807 4.452362 5.635707 23 O 4.452341 3.823767 4.609526 4.820058 5.104600 6 7 8 9 10 6 H 0.000000 7 H 5.018762 0.000000 8 H 4.301458 2.495461 0.000000 9 C 3.541422 2.190696 3.500919 0.000000 10 H 4.205064 2.501287 4.141333 1.109845 0.000000 11 H 4.203467 2.505050 4.121443 1.113774 1.773190 12 C 2.190696 3.541422 4.003712 1.542715 2.178050 13 H 2.501320 4.204991 4.766375 2.178052 2.276604 14 H 2.505014 4.203539 4.747609 2.177834 2.883166 15 C 5.058902 5.059000 5.995077 3.854068 4.646354 16 C 3.738510 4.552440 4.486170 3.663187 4.741396 17 C 4.552327 3.738625 4.103336 3.368205 4.406812 18 H 6.013740 6.013838 6.939466 4.933537 5.693589 19 H 3.301176 5.044171 4.445958 4.167258 5.252963 20 H 5.044061 3.301287 3.560607 3.590945 4.582078 21 H 4.971259 4.971344 6.186830 3.466805 4.060350 22 O 5.298998 4.046634 5.104657 3.461948 4.308532 23 O 4.046533 5.299105 5.635789 3.947565 4.886038 11 12 13 14 15 11 H 0.000000 12 C 2.177837 0.000000 13 H 2.883236 1.109846 0.000000 14 H 2.270331 1.113773 1.773191 0.000000 15 C 2.987047 3.854093 4.646449 2.987123 0.000000 16 C 3.319104 3.368241 4.406877 2.822217 2.291015 17 C 2.822084 3.663198 4.741427 3.319210 2.291015 18 H 4.016933 4.933566 5.693694 4.017010 1.097870 19 H 4.069660 3.590991 4.582142 3.159630 3.263083 20 H 3.159492 4.167254 5.252960 4.069754 3.263083 21 H 2.591251 3.466824 4.060452 2.591280 1.097077 22 O 2.538718 3.947568 4.886083 3.426467 1.457449 23 O 3.426392 3.461997 4.308644 2.538838 1.457449 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 2.985223 2.985223 0.000000 19 H 1.068457 2.244523 3.892534 0.000000 20 H 2.244523 1.068457 3.892534 2.898120 0.000000 21 H 3.011604 3.011605 1.864126 3.915031 3.915032 22 O 2.260958 1.405840 2.083757 3.322671 2.069045 23 O 1.405839 2.260958 2.083757 2.069045 3.322672 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083579 2.332270 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): 1.8211105 0.7731188 0.7364602 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 362.6676909124 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.584203995256E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=7.18D-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 -0.000263445 -0.000014669 0.000084327 2 6 -0.000159841 0.000020870 -0.000030860 3 6 -0.000159914 -0.000020856 -0.000030756 4 6 -0.000263525 0.000014680 0.000084372 5 1 -0.000023968 0.000003132 0.000022364 6 1 -0.000012371 0.000002106 -0.000001977 7 1 -0.000012384 -0.000002105 -0.000001959 8 1 -0.000023971 -0.000003139 0.000022388 9 6 -0.000026629 0.000007177 -0.000121985 10 1 0.000011441 -0.000002359 -0.000017693 11 1 -0.000014558 -0.000001702 -0.000018672 12 6 -0.000026655 -0.000007128 -0.000121947 13 1 0.000011414 0.000002357 -0.000017660 14 1 -0.000014526 0.000001692 -0.000018657 15 6 0.000234227 -0.000000002 -0.000051327 16 6 0.000105382 -0.000000766 0.000099218 17 6 0.000105378 0.000000740 0.000099208 18 1 0.000010077 -0.000000001 -0.000010435 19 1 0.000007518 0.000001994 0.000014448 20 1 0.000007517 -0.000001997 0.000014445 21 1 0.000028799 0.000000000 -0.000009679 22 8 0.000240013 -0.000006072 0.000006412 23 8 0.000240022 0.000006051 0.000006421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263525 RMS 0.000081617 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 = 0.028186809 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11132 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384401 -0.730939 -0.593921 2 6 0 -1.726673 -1.420525 0.350210 3 6 0 -1.726765 1.420517 0.350147 4 6 0 -2.384462 0.730846 -0.593943 5 1 0 -2.948508 -1.223016 -1.382820 6 1 0 -1.724791 -2.509388 0.370749 7 1 0 -1.724972 2.509381 0.370650 8 1 0 -2.948634 1.222851 -1.382842 9 6 0 -0.937767 0.771404 1.447193 10 1 0 -1.318712 1.138325 2.422924 11 1 0 0.112565 1.135150 1.376395 12 6 0 -0.937774 -0.771312 1.447268 13 1 0 -1.318826 -1.138137 2.422995 14 1 0 0.112561 -1.135071 1.376614 15 6 0 2.689645 0.000044 0.352381 16 6 0 1.140283 -0.672246 -1.195648 17 6 0 1.140258 0.672171 -1.195693 18 1 0 3.753554 0.000055 0.081448 19 1 0 0.614582 -1.449100 -1.707299 20 1 0 0.614528 1.448972 -1.707397 21 1 0 2.461784 0.000075 1.425536 22 8 0 2.059398 1.166142 -0.253606 23 8 0 2.059443 -1.166119 -0.253529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439777 2.841043 0.000000 4 C 1.461785 2.439777 1.341461 0.000000 5 H 1.087529 2.129621 3.388820 2.181296 0.000000 6 H 2.128040 1.089058 3.929960 3.444548 2.495444 7 H 3.444548 3.929959 1.089058 2.128040 4.301451 8 H 2.181296 3.388819 2.129621 1.087529 2.445867 9 C 2.918207 2.574937 1.499125 2.502161 4.003720 10 H 3.705563 3.318176 2.131325 3.225423 4.766116 11 H 3.687719 3.311696 2.125501 3.206374 4.748093 12 C 2.502161 1.499125 2.574937 2.918207 3.500927 13 H 3.225374 2.131319 3.318106 3.705482 4.140930 14 H 3.206423 2.125506 3.311765 3.687800 4.122179 15 C 5.213038 4.639169 4.639228 5.213077 6.024581 16 C 3.576159 3.342011 3.871576 3.841164 4.129963 17 C 3.841102 3.871497 3.342075 3.576198 4.510516 18 H 6.218116 5.667731 5.667788 6.218155 6.968331 19 H 3.278607 3.116992 4.236708 3.871174 3.584970 20 H 3.871100 4.236624 3.117042 3.278631 4.465433 21 H 5.300764 4.551660 4.551710 5.300795 6.217241 22 O 4.843767 4.624909 3.842429 4.478080 5.662361 23 O 4.478057 3.842382 4.624985 4.843826 5.134015 6 7 8 9 10 6 H 0.000000 7 H 5.018768 0.000000 8 H 4.301451 2.495444 0.000000 9 C 3.541431 2.190707 3.500927 0.000000 10 H 4.205013 2.501333 4.140972 1.109866 0.000000 11 H 4.203553 2.505309 4.122137 1.113786 1.773073 12 C 2.190707 3.541431 4.003720 1.542717 2.178012 13 H 2.501370 4.204932 4.766019 2.178014 2.276462 14 H 2.505269 4.203631 4.748190 2.177801 2.882992 15 C 5.077876 5.077987 6.024653 3.866746 4.652931 16 C 3.746643 4.559136 4.510617 3.658828 4.734859 17 C 4.559009 3.746773 4.130049 3.363463 4.399798 18 H 6.032683 6.032794 6.968407 4.946588 5.701408 19 H 3.303810 5.045885 4.465546 4.158275 5.243200 20 H 5.045762 3.303938 3.585050 3.580525 4.570938 21 H 4.993735 4.993829 6.217298 3.486025 4.072168 22 O 5.312196 4.063920 5.134079 3.468650 4.310014 23 O 4.063806 5.312315 5.662451 3.953444 4.887310 11 12 13 14 15 11 H 0.000000 12 C 2.177805 0.000000 13 H 2.883069 1.109866 0.000000 14 H 2.270221 1.113785 1.773074 0.000000 15 C 2.996400 3.866773 4.653035 2.996481 0.000000 16 C 3.307308 3.363501 4.399869 2.808371 2.291046 17 C 2.808227 3.658840 4.734893 3.307423 2.291047 18 H 4.027671 4.946618 5.701523 4.027753 1.097865 19 H 4.054570 3.580573 4.571006 3.140249 3.263157 20 H 3.140099 4.158271 5.243198 4.054673 3.263157 21 H 2.609529 3.486045 4.072280 2.609559 1.097078 22 O 2.539296 3.953447 4.887360 3.426860 1.457470 23 O 3.426780 3.468702 4.310135 2.539424 1.457470 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 2.985323 2.985323 0.000000 19 H 1.068481 2.244520 3.892662 0.000000 20 H 2.244520 1.068481 3.892662 2.898072 0.000000 21 H 3.011476 3.011477 1.864200 3.914962 3.914963 22 O 2.260948 1.405829 2.083791 3.322681 2.069095 23 O 1.405829 2.260948 2.083791 2.069094 3.322682 21 22 23 21 H 0.000000 22 O 2.083542 0.000000 23 O 2.083542 2.332261 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): 1.8277691 0.7678473 0.7306074 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 362.3810975110 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.584691776902E-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=1.18D-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=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-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=2.28D-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 -0.000233816 -0.000014813 0.000079844 2 6 -0.000144628 0.000021036 -0.000027683 3 6 -0.000144703 -0.000021019 -0.000027562 4 6 -0.000233900 0.000014826 0.000079889 5 1 -0.000020430 0.000003137 0.000021393 6 1 -0.000011088 0.000002121 -0.000001737 7 1 -0.000011102 -0.000002119 -0.000001718 8 1 -0.000020431 -0.000003146 0.000021419 9 6 -0.000026782 0.000007074 -0.000108762 10 1 0.000010235 -0.000002328 -0.000016978 11 1 -0.000014454 -0.000001629 -0.000016393 12 6 -0.000026802 -0.000007021 -0.000108730 13 1 0.000010208 0.000002324 -0.000016944 14 1 -0.000014419 0.000001619 -0.000016379 15 6 0.000205760 -0.000000004 -0.000043653 16 6 0.000099571 -0.000000736 0.000083605 17 6 0.000099564 0.000000699 0.000083596 18 1 0.000008727 0.000000000 -0.000008631 19 1 0.000007443 0.000001759 0.000012202 20 1 0.000007442 -0.000001762 0.000012199 21 1 0.000025038 0.000000000 -0.000008645 22 8 0.000214279 -0.000005436 0.000004820 23 8 0.000214290 0.000005417 0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233900 RMS 0.000072938 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 = 0.031159404 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.36906 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400173 -0.730941 -0.590021 2 6 0 -1.735466 -1.420527 0.349203 3 6 0 -1.735565 1.420520 0.349146 4 6 0 -2.400239 0.730850 -0.590040 5 1 0 -2.969870 -1.223017 -1.374909 6 1 0 -1.733249 -2.509390 0.369558 7 1 0 -1.733445 2.509384 0.369470 8 1 0 -2.970006 1.222854 -1.374922 9 6 0 -0.939205 0.771406 1.440850 10 1 0 -1.313844 1.138250 2.419075 11 1 0 0.110693 1.135109 1.363601 12 6 0 -0.939214 -0.771312 1.440927 13 1 0 -1.313970 -1.138058 2.419144 14 1 0 0.110689 -1.135031 1.363833 15 6 0 2.702875 0.000044 0.349972 16 6 0 1.146402 -0.672248 -1.190948 17 6 0 1.146376 0.672171 -1.190994 18 1 0 3.765552 0.000055 0.074268 19 1 0 0.618385 -1.449080 -1.700293 20 1 0 0.618331 1.448948 -1.700393 21 1 0 2.479690 0.000075 1.424110 22 8 0 2.069868 1.166138 -0.253191 23 8 0 2.069913 -1.166116 -0.253112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439780 2.841047 0.000000 4 C 1.461791 2.439779 1.341457 0.000000 5 H 1.087539 2.129631 3.388829 2.181305 0.000000 6 H 2.128018 1.089056 3.929964 3.444541 2.495426 7 H 3.444541 3.929964 1.089056 2.128018 4.301445 8 H 2.181305 3.388829 2.129631 1.087539 2.445871 9 C 2.918204 2.574935 1.499118 2.502155 4.003726 10 H 3.705219 3.318052 2.131227 3.225058 4.765744 11 H 3.688256 3.311885 2.125852 3.207011 4.748690 12 C 2.502156 1.499119 2.574935 2.918204 3.500933 13 H 3.225005 2.131221 3.317975 3.705130 4.140539 14 H 3.207064 2.125856 3.311961 3.688345 4.122898 15 C 5.240136 4.660138 4.660204 5.240179 6.054017 16 C 3.597603 3.352185 3.880374 3.861144 4.157028 17 C 3.861075 3.880284 3.352260 3.597648 4.535311 18 H 6.244341 5.688131 5.688195 6.244385 6.997280 19 H 3.295470 3.121196 4.239798 3.885466 3.610063 20 H 3.885383 4.239704 3.121257 3.295499 4.485590 21 H 5.329556 4.576141 4.576197 5.329591 6.247252 22 O 4.867610 4.640504 3.861196 4.503865 5.689048 23 O 4.503838 3.861142 4.640589 4.867675 5.163437 6 7 8 9 10 6 H 0.000000 7 H 5.018775 0.000000 8 H 4.301445 2.495425 0.000000 9 C 3.541440 2.190717 3.500933 0.000000 10 H 4.204962 2.501390 4.140584 1.109888 0.000000 11 H 4.203644 2.505548 4.122852 1.113792 1.772946 12 C 2.190717 3.541439 4.003726 1.542718 2.177969 13 H 2.501430 4.204873 4.765637 2.177971 2.276308 14 H 2.505504 4.203731 4.748798 2.177777 2.882817 15 C 5.096748 5.096872 6.054098 3.879402 4.659477 16 C 3.755350 4.566312 4.535424 3.655168 4.728950 17 C 4.566169 3.755499 4.157124 3.359480 4.393462 18 H 6.051555 6.051681 6.997366 4.959563 5.709103 19 H 3.307374 5.048214 4.485716 4.150111 5.234212 20 H 5.048075 3.307523 3.610154 3.571049 4.560684 21 H 5.015810 5.015915 6.247315 3.504864 4.083661 22 O 5.325507 4.081324 5.163509 3.475645 4.311761 23 O 4.081194 5.325640 5.689149 3.959582 4.888813 11 12 13 14 15 11 H 0.000000 12 C 2.177780 0.000000 13 H 2.882902 1.109889 0.000000 14 H 2.270141 1.113791 1.772947 0.000000 15 C 3.005865 3.879431 4.659591 3.005951 0.000000 16 C 3.296203 3.359519 4.393537 2.795313 2.291074 17 C 2.795158 3.655180 4.728988 3.296327 2.291074 18 H 4.038406 4.959595 5.709228 4.038493 1.097859 19 H 4.040202 3.571099 4.560756 3.121738 3.263225 20 H 3.121578 4.150107 5.234211 4.040313 3.263226 21 H 2.627567 3.504886 4.083784 2.627597 1.097080 22 O 2.540343 3.959586 4.888870 3.427612 1.457491 23 O 3.427527 3.475699 4.311891 2.540480 1.457490 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 2.985416 2.985416 0.000000 19 H 1.068504 2.244518 3.892777 0.000000 20 H 2.244519 1.068504 3.892777 2.898027 0.000000 21 H 3.011346 3.011347 1.864273 3.914894 3.914895 22 O 2.260938 1.405815 2.083824 3.322690 2.069139 23 O 1.405815 2.260938 2.083824 2.069138 3.322690 21 22 23 21 H 0.000000 22 O 2.083505 0.000000 23 O 2.083505 2.332254 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): 1.8343237 0.7625319 0.7247663 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 362.0882007513 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.585124573787E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-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 -0.000205135 -0.000014744 0.000074898 2 6 -0.000130109 0.000020923 -0.000024115 3 6 -0.000130186 -0.000020903 -0.000023980 4 6 -0.000205224 0.000014760 0.000074944 5 1 -0.000017062 0.000003104 0.000020249 6 1 -0.000009891 0.000002110 -0.000001463 7 1 -0.000009903 -0.000002108 -0.000001441 8 1 -0.000017062 -0.000003114 0.000020277 9 6 -0.000027312 0.000006920 -0.000095220 10 1 0.000008986 -0.000002275 -0.000016120 11 1 -0.000014268 -0.000001566 -0.000014174 12 6 -0.000027326 -0.000006864 -0.000095191 13 1 0.000008960 0.000002271 -0.000016084 14 1 -0.000014230 0.000001556 -0.000014160 15 6 0.000178544 0.000000000 -0.000036063 16 6 0.000093890 -0.000000697 0.000067991 17 6 0.000093892 0.000000652 0.000067966 18 1 0.000007721 -0.000000001 -0.000006911 19 1 0.000007295 0.000001481 0.000009923 20 1 0.000007295 -0.000001486 0.000009918 21 1 0.000021351 0.000000001 -0.000007375 22 8 0.000189882 -0.000004658 0.000003047 23 8 0.000189893 0.000004637 0.000003083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205224 RMS 0.000064580 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 = 0.034343189 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62679 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415979 -0.730943 -0.585965 2 6 0 -1.744372 -1.420529 0.348333 3 6 0 -1.744480 1.420524 0.348283 4 6 0 -2.416051 0.730854 -0.585978 5 1 0 -2.991185 -1.223019 -1.366837 6 1 0 -1.741803 -2.509393 0.368483 7 1 0 -1.742016 2.509389 0.368410 8 1 0 -2.991334 1.222858 -1.366839 9 6 0 -0.940870 0.771407 1.434650 10 1 0 -1.309262 1.138171 2.415301 11 1 0 0.108551 1.135080 1.351035 12 6 0 -0.940880 -0.771312 1.434728 13 1 0 -1.309403 -1.137974 2.415369 14 1 0 0.108546 -1.135003 1.351281 15 6 0 2.715862 0.000044 0.347758 16 6 0 1.152989 -0.672252 -1.186703 17 6 0 1.152964 0.672171 -1.186751 18 1 0 3.777410 0.000054 0.067766 19 1 0 0.622909 -1.449062 -1.693978 20 1 0 0.622854 1.448925 -1.694082 21 1 0 2.496877 0.000077 1.422763 22 8 0 2.080379 1.166135 -0.252853 23 8 0 2.080425 -1.166114 -0.252771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439782 1.341453 0.000000 5 H 1.087549 2.129638 3.388838 2.181315 0.000000 6 H 2.127996 1.089054 3.929969 3.444533 2.495405 7 H 3.444533 3.929969 1.089054 2.127996 4.301438 8 H 2.181315 3.388838 2.129638 1.087549 2.445877 9 C 2.918199 2.574933 1.499111 2.502148 4.003730 10 H 3.704862 3.317924 2.131127 3.224681 4.765359 11 H 3.688802 3.312080 2.126197 3.207653 4.749297 12 C 2.502148 1.499112 2.574933 2.918199 3.500936 13 H 3.224622 2.131120 3.317837 3.704763 4.140133 14 H 3.207712 2.126202 3.312164 3.688901 4.123621 15 C 5.267065 4.680995 4.681070 5.267113 6.083264 16 C 3.619649 3.363176 3.889886 3.881703 4.184491 17 C 3.881626 3.889785 3.363263 3.619701 4.560498 18 H 6.270549 5.708490 5.708563 6.270599 7.026227 19 H 3.313341 3.126638 4.243805 3.900637 3.635902 20 H 3.900545 4.243699 3.126713 3.313377 4.506401 21 H 5.357754 4.600077 4.600139 5.357792 6.276675 22 O 4.891534 4.656283 3.880158 4.529716 5.715748 23 O 4.529684 3.880093 4.656378 4.891606 5.192841 6 7 8 9 10 6 H 0.000000 7 H 5.018782 0.000000 8 H 4.301438 2.495405 0.000000 9 C 3.541448 2.190727 3.500936 0.000000 10 H 4.204911 2.501455 4.140184 1.109912 0.000000 11 H 4.203737 2.505768 4.123570 1.113793 1.772813 12 C 2.190726 3.541447 4.003730 1.542719 2.177923 13 H 2.501500 4.204812 4.765240 2.177926 2.276145 14 H 2.505720 4.203833 4.749415 2.177757 2.882644 15 C 5.115513 5.115654 6.083354 3.892046 4.666014 16 C 3.764772 4.574086 4.560625 3.652381 4.723848 17 C 4.573923 3.764944 4.184601 3.356447 4.387994 18 H 6.070376 6.070520 7.026324 4.972477 5.716683 19 H 3.312085 5.051301 4.506542 4.142970 5.226206 20 H 5.051144 3.312260 3.636007 3.562756 4.551557 21 H 5.037395 5.037511 6.276745 3.523236 4.094763 22 O 5.338973 4.098903 5.192923 3.483019 4.313872 23 O 4.098753 5.339123 5.715861 3.966056 4.890635 11 12 13 14 15 11 H 0.000000 12 C 2.177761 0.000000 13 H 2.882738 1.109913 0.000000 14 H 2.270083 1.113792 1.772815 0.000000 15 C 3.015450 3.892076 4.666139 3.015540 0.000000 16 C 3.285941 3.356487 4.388074 2.783229 2.291097 17 C 2.783063 3.652394 4.723891 3.286076 2.291097 18 H 4.049146 4.972510 5.716819 4.049238 1.097853 19 H 4.026718 3.562806 4.551630 3.104321 3.263288 20 H 3.104149 4.142966 5.226208 4.026839 3.263288 21 H 2.645274 3.523259 4.094898 2.645305 1.097082 22 O 2.541953 3.966061 4.890700 3.428791 1.457512 23 O 3.428698 3.483074 4.314011 2.542097 1.457511 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 2.985511 2.985511 0.000000 19 H 1.068526 2.244519 3.892886 0.000000 20 H 2.244519 1.068526 3.892886 2.897987 0.000000 21 H 3.011207 3.011208 1.864345 3.914822 3.914823 22 O 2.260927 1.405798 2.083856 3.322697 2.069177 23 O 1.405797 2.260927 2.083855 2.069176 3.322697 21 22 23 21 H 0.000000 22 O 2.083470 0.000000 23 O 2.083470 2.332248 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): 1.8407090 0.7571555 0.7189297 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 361.7870018447 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.585504638671E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=3.81D-04 Max=5.08D-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=5.70D-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 -0.000177686 -0.000014516 0.000069589 2 6 -0.000116081 0.000020615 -0.000020518 3 6 -0.000116157 -0.000020590 -0.000020368 4 6 -0.000177780 0.000014534 0.000069639 5 1 -0.000013901 0.000003044 0.000019001 6 1 -0.000008752 0.000002080 -0.000001180 7 1 -0.000008766 -0.000002077 -0.000001154 8 1 -0.000013900 -0.000003057 0.000019033 9 6 -0.000027530 0.000006747 -0.000082090 10 1 0.000007808 -0.000002213 -0.000015224 11 1 -0.000014003 -0.000001519 -0.000012095 12 6 -0.000027541 -0.000006686 -0.000082063 13 1 0.000007780 0.000002206 -0.000015182 14 1 -0.000013959 0.000001509 -0.000012082 15 6 0.000152775 0.000000002 -0.000028701 16 6 0.000087833 -0.000000652 0.000053136 17 6 0.000087830 0.000000601 0.000053113 18 1 0.000006970 -0.000000001 -0.000005330 19 1 0.000007031 0.000001182 0.000007724 20 1 0.000007031 -0.000001185 0.000007717 21 1 0.000017829 0.000000001 -0.000005957 22 8 0.000166580 -0.000003795 0.000001470 23 8 0.000166590 0.000003770 0.000001523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177780 RMS 0.000056597 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 = 0.037948219 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.88451 # 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 -2.045102 -0.697526 -0.685724 2 6 0 -1.096987 -1.351070 0.114021 3 6 0 -1.097123 1.351078 0.113995 4 6 0 -2.045136 0.697429 -0.685759 5 1 0 -2.645460 -1.251018 -1.400858 6 1 0 -0.953793 -2.427788 0.026430 7 1 0 -0.953874 2.427768 0.026261 8 1 0 -2.645489 1.250845 -1.400961 9 6 0 -0.723187 0.770649 1.454740 10 1 0 -1.443588 1.143123 2.211795 11 1 0 0.267994 1.159906 1.764403 12 6 0 -0.723147 -0.770557 1.454769 13 1 0 -1.443589 -1.143029 2.211786 14 1 0 0.268027 -1.159758 1.764518 15 6 0 2.340739 0.000037 0.377976 16 6 0 0.595005 -0.707651 -0.966807 17 6 0 0.595043 0.707579 -0.966916 18 1 0 3.382719 0.000040 0.030968 19 1 0 0.364395 -1.409867 -1.747505 20 1 0 0.364354 1.409774 -1.747590 21 1 0 2.198484 0.000089 1.466358 22 8 0 1.677512 1.164696 -0.179927 23 8 0 1.677550 -1.164679 -0.179826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402012 0.000000 3 C 2.394784 2.702148 0.000000 4 C 1.394955 2.394783 1.401996 0.000000 5 H 1.085449 2.168557 3.385710 2.160602 0.000000 6 H 2.166086 1.089724 3.782597 3.386035 2.506727 7 H 3.386025 3.782566 1.089716 2.166079 4.293204 8 H 2.160596 3.385704 2.168543 1.085452 2.501863 9 C 2.912831 2.537508 1.508085 2.516872 3.992081 10 H 3.485029 3.277467 2.136364 2.992711 4.497519 11 H 3.847543 3.300293 2.150334 3.401139 4.931496 12 C 2.516865 1.508097 2.537492 2.912816 3.475735 13 H 2.992634 2.136360 3.277398 3.484956 3.808853 14 H 3.401163 2.150349 3.300326 3.847561 4.303062 15 C 4.566580 3.703123 3.703227 4.566595 5.439814 16 C 2.655047 2.108320 2.875724 3.003928 3.314251 17 C 3.003956 2.875660 2.108526 2.655126 3.811203 18 H 5.519193 4.679761 4.679869 5.519208 6.320935 19 H 2.727726 2.367356 3.636486 3.372513 3.033913 20 H 3.372498 3.636395 2.367457 2.727739 4.032247 21 H 4.808966 3.809800 3.809866 4.808971 5.766281 22 O 4.193037 3.756771 2.796377 3.785805 5.100435 23 O 3.785803 2.796273 3.756883 4.193066 4.492971 6 7 8 9 10 6 H 0.000000 7 H 4.855556 0.000000 8 H 4.293207 2.506725 0.000000 9 C 3.510449 2.199957 3.475753 0.000000 10 H 4.215107 2.581994 3.808960 1.109436 0.000000 11 H 4.169516 2.474182 4.303043 1.108987 1.769167 12 C 2.199947 3.510435 3.992074 1.541206 2.180434 13 H 2.581915 4.215085 4.497460 2.180428 2.286153 14 H 2.474205 4.169523 4.931515 2.192018 2.903953 15 C 4.107537 4.107561 5.439817 3.337800 4.357829 16 C 2.518763 3.635390 3.811167 3.128400 4.205322 17 C 3.635403 2.518848 3.314299 2.757920 3.801305 18 H 4.969880 4.969901 6.320935 4.413551 5.418107 19 H 2.433235 4.428490 4.032231 4.023911 5.046050 20 H 4.428492 2.433224 3.033902 3.441822 4.360789 21 H 4.231410 4.231415 5.766280 3.021599 3.889331 22 O 4.457835 2.926099 4.492960 2.931001 3.932184 23 O 2.926081 4.457862 5.100450 3.490106 4.559310 11 12 13 14 15 11 H 0.000000 12 C 2.192013 0.000000 13 H 2.903993 1.109436 0.000000 14 H 2.319664 1.108986 1.769168 0.000000 15 C 2.750227 3.337768 4.357820 2.750229 0.000000 16 C 3.324788 2.757809 3.801167 2.787732 2.314487 17 C 2.787770 3.128428 4.205344 3.324848 2.314477 18 H 3.748546 4.413521 5.418101 3.748551 1.098243 19 H 4.352761 3.441805 4.360734 3.522236 3.226675 20 H 3.522189 4.023878 5.046000 4.352777 3.226683 21 H 2.271740 3.021582 3.889354 2.271741 1.097639 22 O 2.401496 3.490072 4.559294 3.342245 1.451742 23 O 3.342240 2.930969 3.932148 2.401511 1.451732 16 17 18 19 20 16 C 0.000000 17 C 1.415229 0.000000 18 H 3.044295 3.044260 0.000000 19 H 1.075071 2.268500 3.776385 0.000000 20 H 2.268547 1.075057 3.776393 2.819640 0.000000 21 H 2.998722 2.998731 1.860848 3.959895 3.959887 22 O 2.301453 1.414231 2.075724 3.287849 2.059615 23 O 1.414255 2.301451 2.075718 2.059638 3.287882 21 22 23 21 H 0.000000 22 O 2.082781 0.000000 23 O 2.082781 2.329375 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): 1.9036876 1.1009641 1.0258835 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 383.5224620101 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= 0.013021 0.000000 -0.004461 Rot= 0.999988 0.000000 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) = -0.669389889293E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-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=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002433677 0.005227468 -0.002757351 2 6 0.015005049 0.002749155 -0.005193258 3 6 0.015007966 -0.002745462 -0.005197796 4 6 -0.002436910 -0.005228516 -0.002758969 5 1 -0.000575093 -0.000175094 0.000662691 6 1 -0.000066503 0.000072747 -0.000030226 7 1 -0.000070247 -0.000069656 -0.000026469 8 1 -0.000576120 0.000175235 0.000663424 9 6 -0.000554862 0.000123712 0.000743314 10 1 -0.000129597 0.000048895 -0.000125416 11 1 -0.000059384 -0.000038934 0.000223530 12 6 -0.000557330 -0.000124708 0.000744743 13 1 -0.000129325 -0.000049127 -0.000124573 14 1 -0.000059764 0.000039440 0.000222939 15 6 -0.000796948 0.000000905 -0.000469117 16 6 -0.011880180 -0.007568727 0.008256947 17 6 -0.011883223 0.007563921 0.008268130 18 1 -0.000077047 -0.000000200 -0.000053851 19 1 0.001248272 0.000755001 -0.000854522 20 1 0.001244847 -0.000755959 -0.000857304 21 1 -0.000013382 0.000000174 -0.000028094 22 8 -0.000100024 -0.000432869 -0.000653784 23 8 -0.000106519 0.000432599 -0.000654986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007966 RMS 0.004075363 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 = 0.000013377 at pt 48 Maximum DWI gradient std dev = 0.022946168 at pt 33 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047770 -0.691703 -0.688743 2 6 0 -1.080154 -1.347906 0.108041 3 6 0 -1.080288 1.347917 0.108011 4 6 0 -2.047806 0.691607 -0.688778 5 1 0 -2.653731 -1.253822 -1.392209 6 1 0 -0.954958 -2.427429 0.026227 7 1 0 -0.955078 2.427426 0.026090 8 1 0 -2.653773 1.253650 -1.392303 9 6 0 -0.723855 0.770787 1.455610 10 1 0 -1.445277 1.143816 2.210333 11 1 0 0.267384 1.159298 1.767458 12 6 0 -0.723818 -0.770694 1.455642 13 1 0 -1.445273 -1.143723 2.210333 14 1 0 0.267418 -1.159148 1.767568 15 6 0 2.339836 0.000038 0.377435 16 6 0 0.581668 -0.715857 -0.957300 17 6 0 0.581700 0.715782 -0.957400 18 1 0 3.381784 0.000038 0.030218 19 1 0 0.380630 -1.401982 -1.761703 20 1 0 0.380564 1.401870 -1.761796 21 1 0 2.198345 0.000090 1.465993 22 8 0 1.677488 1.164346 -0.180465 23 8 0 1.677522 -1.164328 -0.180365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414831 0.000000 3 C 2.393927 2.695823 0.000000 4 C 1.383310 2.393926 1.414817 0.000000 5 H 1.085371 2.176177 3.390491 2.155609 0.000000 6 H 2.172134 1.089834 3.778311 3.381410 2.505024 7 H 3.381409 3.778292 1.089829 2.172133 4.295181 8 H 2.155605 3.390487 2.176163 1.085374 2.507472 9 C 2.913739 2.536089 1.508691 2.521412 3.991683 10 H 3.483787 3.280491 2.143509 2.995393 4.493032 11 H 3.849554 3.294783 2.146057 3.407629 4.933514 12 C 2.521403 1.508700 2.536078 2.913727 3.473936 13 H 2.995324 2.143509 3.280433 3.483723 3.801421 14 H 3.407648 2.146068 3.294816 3.849570 4.304214 15 C 4.567968 3.685900 3.686003 4.567985 5.444219 16 C 2.643227 2.072701 2.855897 2.994527 3.308528 17 C 2.994546 2.855824 2.072897 2.643302 3.812665 18 H 5.520459 4.661749 4.661858 5.520478 6.326366 19 H 2.748248 2.373343 3.632088 3.381063 3.060363 20 H 3.381020 3.631977 2.373431 2.748240 4.049227 21 H 4.811545 3.796009 3.796076 4.811553 5.769251 22 O 4.192948 3.741556 2.778893 3.789418 5.106400 23 O 3.789409 2.778787 3.741664 4.192976 4.498480 6 7 8 9 10 6 H 0.000000 7 H 4.854856 0.000000 8 H 4.295177 2.505026 0.000000 9 C 3.510717 2.200329 3.473953 0.000000 10 H 4.214798 2.580478 3.801515 1.108696 0.000000 11 H 4.170207 2.476878 4.304202 1.109390 1.769064 12 C 2.200324 3.510708 3.991677 1.541481 2.180690 13 H 2.580432 4.214773 4.492978 2.180687 2.287539 14 H 2.476895 4.170222 4.933532 2.191937 2.903964 15 C 4.107507 4.107569 5.444231 3.338072 4.358305 16 C 2.501605 3.634402 3.812646 3.120359 4.195330 17 C 3.634366 2.501733 3.308585 2.744106 3.785020 18 H 4.969904 4.969970 6.326378 4.413850 5.418639 19 H 2.456020 4.432233 4.049252 4.036325 5.058863 20 H 4.432176 2.456062 3.060342 3.459727 4.379280 21 H 4.231915 4.231946 5.769257 3.022142 3.890776 22 O 4.457954 2.927190 4.498484 2.932249 3.932938 23 O 2.927124 4.458016 5.106421 3.491088 4.560136 11 12 13 14 15 11 H 0.000000 12 C 2.191936 0.000000 13 H 2.904004 1.108696 0.000000 14 H 2.318446 1.109388 1.769064 0.000000 15 C 2.751564 3.338044 4.358297 2.751563 0.000000 16 C 3.322543 2.744010 3.784899 2.778519 2.320599 17 C 2.778552 3.120378 4.195343 3.322587 2.320585 18 H 3.749850 4.413823 5.418632 3.749850 1.098278 19 H 4.362105 3.459717 4.379234 3.539426 3.221811 20 H 3.539390 4.036286 5.058807 4.362112 3.221831 21 H 2.272280 3.022128 3.890797 2.272281 1.097715 22 O 2.404750 3.491060 4.560125 3.343913 1.451059 23 O 3.343911 2.932217 3.932900 2.404758 1.451051 16 17 18 19 20 16 C 0.000000 17 C 1.431639 0.000000 18 H 3.054235 3.054201 0.000000 19 H 1.076219 2.274260 3.766108 0.000000 20 H 2.274297 1.076210 3.766135 2.803853 0.000000 21 H 2.999763 2.999765 1.860639 3.960798 3.960801 22 O 2.310727 1.416188 2.074759 3.281493 2.058893 23 O 1.416210 2.310719 2.074754 2.058893 3.281524 21 22 23 21 H 0.000000 22 O 2.082693 0.000000 23 O 2.082696 2.328675 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): 1.9066009 1.1037411 1.0281709 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 383.6426295050 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= 0.000089 0.000000 -0.000108 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106303638915E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004404724 0.008976983 -0.005136709 2 6 0.029892563 0.005831797 -0.011159291 3 6 0.029891267 -0.005828169 -0.011159947 4 6 -0.004406557 -0.008977023 -0.005136072 5 1 -0.001231702 -0.000414877 0.001370845 6 1 -0.000149714 0.000121032 -0.000050379 7 1 -0.000151305 -0.000120686 -0.000049187 8 1 -0.001232584 0.000414817 0.001371349 9 6 -0.001101343 0.000214601 0.001505315 10 1 -0.000277730 0.000128184 -0.000272674 11 1 -0.000106214 -0.000107291 0.000497742 12 6 -0.001102831 -0.000215039 0.001507073 13 1 -0.000277532 -0.000128249 -0.000272310 14 1 -0.000106214 0.000107350 0.000497600 15 6 -0.001705342 -0.000000068 -0.001017580 16 6 -0.023903318 -0.014274807 0.016987465 17 6 -0.023906323 0.014272661 0.016992425 18 1 -0.000152108 -0.000000140 -0.000120828 19 1 0.002387115 0.001392053 -0.001833457 20 1 0.002386287 -0.001392795 -0.001833670 21 1 -0.000019863 0.000000025 -0.000054805 22 8 -0.000159425 -0.000858776 -0.001317040 23 8 -0.000162402 0.000858415 -0.001315866 ------------------------------------------------------------------- Cartesian Forces: Max 0.029892563 RMS 0.008103198 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 = 0.000015055 at pt 13 Maximum DWI gradient std dev = 0.011048761 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51543 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050201 -0.686804 -0.691594 2 6 0 -1.063236 -1.344597 0.101637 3 6 0 -1.063370 1.344610 0.101607 4 6 0 -2.050239 0.686708 -0.691629 5 1 0 -2.662311 -1.256851 -1.382948 6 1 0 -0.955875 -2.426824 0.025917 7 1 0 -0.956002 2.426823 0.025785 8 1 0 -2.662359 1.256679 -1.383040 9 6 0 -0.724470 0.770895 1.456431 10 1 0 -1.447243 1.144762 2.208345 11 1 0 0.266666 1.158542 1.770918 12 6 0 -0.724433 -0.770803 1.456463 13 1 0 -1.447238 -1.144670 2.208347 14 1 0 0.266699 -1.158392 1.771027 15 6 0 2.338846 0.000038 0.376847 16 6 0 0.568164 -0.723783 -0.947573 17 6 0 0.568195 0.723707 -0.947670 18 1 0 3.380746 0.000037 0.029352 19 1 0 0.396122 -1.393185 -1.774590 20 1 0 0.396052 1.393070 -1.774684 21 1 0 2.198230 0.000090 1.465615 22 8 0 1.677414 1.163976 -0.181022 23 8 0 1.677447 -1.163959 -0.180921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426887 0.000000 3 C 2.393668 2.689207 0.000000 4 C 1.373512 2.393667 1.426873 0.000000 5 H 1.085174 2.183743 3.395308 2.151738 0.000000 6 H 2.177163 1.090172 3.773724 3.377363 2.503130 7 H 3.377362 3.773706 1.090166 2.177162 4.297147 8 H 2.151734 3.395305 2.183729 1.085176 2.513530 9 C 2.914869 2.534864 1.509818 2.525650 3.991122 10 H 3.482505 3.283685 2.150731 2.997210 4.487931 11 H 3.851902 3.289505 2.142480 3.413915 4.935576 12 C 2.525642 1.509828 2.534854 2.914858 3.471868 13 H 2.997142 2.150733 3.283629 3.482443 3.792939 14 H 3.413932 2.142490 3.289539 3.851918 4.305387 15 C 4.569141 3.668507 3.668611 4.569159 5.448690 16 C 2.631108 2.036594 2.835654 2.985133 3.302980 17 C 2.985149 2.835576 2.036789 2.631182 3.814216 18 H 5.521476 4.643516 4.643626 5.521496 6.331895 19 H 2.767011 2.377460 3.625708 3.388723 3.086419 20 H 3.388675 3.625593 2.377548 2.767001 4.065603 21 H 4.813995 3.782298 3.782366 4.814004 5.772268 22 O 4.192993 3.726124 2.761233 3.792611 5.112558 23 O 3.792601 2.761125 3.726234 4.193021 4.504109 6 7 8 9 10 6 H 0.000000 7 H 4.853646 0.000000 8 H 4.297143 2.503133 0.000000 9 C 3.510744 2.200557 3.471886 0.000000 10 H 4.214340 2.578481 3.793030 1.107949 0.000000 11 H 4.170670 2.479706 4.305377 1.109740 1.768903 12 C 2.200553 3.510737 3.991117 1.541698 2.181094 13 H 2.578441 4.214314 4.487878 2.181091 2.289432 14 H 2.479722 4.170687 4.935594 2.191697 2.904025 15 C 4.107067 4.107134 5.448706 3.338207 4.358813 16 C 2.484094 3.632743 3.814202 3.111945 4.184871 17 C 3.632699 2.484229 3.303041 2.730002 3.768250 18 H 4.969502 4.969575 6.331912 4.414020 5.419214 19 H 2.477525 4.434191 4.065636 4.047032 5.069807 20 H 4.434124 2.477577 3.086400 3.476029 4.395898 21 H 4.232142 4.232177 5.772276 3.022648 3.892480 22 O 4.457677 2.927871 4.504117 2.933396 3.933564 23 O 2.927797 4.457745 5.112582 3.491960 4.560972 11 12 13 14 15 11 H 0.000000 12 C 2.191697 0.000000 13 H 2.904066 1.107949 0.000000 14 H 2.316934 1.109739 1.768903 0.000000 15 C 2.753089 3.338180 4.358804 2.753087 0.000000 16 C 3.320278 2.729910 3.768132 2.769577 2.326654 17 C 2.769607 3.111962 4.184882 3.320318 2.326639 18 H 3.751357 4.413993 5.419206 3.751356 1.098320 19 H 4.370206 3.476019 4.395853 3.555740 3.216198 20 H 3.555706 4.046993 5.069751 4.370213 3.216220 21 H 2.272920 3.022635 3.892501 2.272921 1.097811 22 O 2.408383 3.491934 4.560962 3.345744 1.450332 23 O 3.345742 2.933364 3.933525 2.408389 1.450325 16 17 18 19 20 16 C 0.000000 17 C 1.447490 0.000000 18 H 3.064134 3.064101 0.000000 19 H 1.077801 2.279175 3.755430 0.000000 20 H 2.279211 1.077790 3.755460 2.786255 0.000000 21 H 3.000764 3.000764 1.860428 3.960775 3.960780 22 O 2.319844 1.418434 2.073728 3.274179 2.057701 23 O 1.418457 2.319833 2.073724 2.057698 3.274210 21 22 23 21 H 0.000000 22 O 2.082617 0.000000 23 O 2.082619 2.327936 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): 1.9096925 1.1066449 1.0304812 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 383.7784449930 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168291561126E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336675 0.010197774 -0.006520702 2 6 0.040953609 0.008419536 -0.016337898 3 6 0.040951643 -0.008416462 -0.016337662 4 6 -0.005338692 -0.010198024 -0.006519698 5 1 -0.001747996 -0.000624937 0.001981246 6 1 -0.000135857 0.000188348 -0.000091266 7 1 -0.000136779 -0.000187965 -0.000090647 8 1 -0.001748910 0.000624874 0.001981652 9 6 -0.001358305 0.000225719 0.001892255 10 1 -0.000444851 0.000224470 -0.000489507 11 1 -0.000163483 -0.000170153 0.000772538 12 6 -0.001359439 -0.000226111 0.001893668 13 1 -0.000444715 -0.000224541 -0.000489291 14 1 -0.000163536 0.000170184 0.000772465 15 6 -0.002564204 -0.000000187 -0.001513638 16 6 -0.033030982 -0.018541854 0.023826917 17 6 -0.033034024 0.018540545 0.023830858 18 1 -0.000222965 -0.000000130 -0.000187273 19 1 0.003059040 0.001981855 -0.002304524 20 1 0.003058768 -0.001982350 -0.002304863 21 1 -0.000024410 0.000000010 -0.000079349 22 8 -0.000382370 -0.001222922 -0.001843348 23 8 -0.000384868 0.001222321 -0.001841931 ------------------------------------------------------------------- Cartesian Forces: Max 0.040953609 RMS 0.011079179 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 = 0.000017978 at pt 19 Maximum DWI gradient std dev = 0.006539167 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77313 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052263 -0.682902 -0.694182 2 6 0 -1.046271 -1.341027 0.094680 3 6 0 -1.046406 1.341041 0.094650 4 6 0 -2.052301 0.682806 -0.694216 5 1 0 -2.671112 -1.260112 -1.373013 6 1 0 -0.956235 -2.425884 0.025363 7 1 0 -0.956364 2.425885 0.025234 8 1 0 -2.671164 1.259939 -1.373103 9 6 0 -0.724990 0.770971 1.457157 10 1 0 -1.449648 1.145993 2.205573 11 1 0 0.265785 1.157679 1.774956 12 6 0 -0.724953 -0.770880 1.457189 13 1 0 -1.449642 -1.145901 2.205575 14 1 0 0.265818 -1.157528 1.775065 15 6 0 2.337733 0.000037 0.376197 16 6 0 0.554445 -0.731210 -0.937555 17 6 0 0.554475 0.731133 -0.937650 18 1 0 3.379592 0.000037 0.028376 19 1 0 0.410476 -1.383587 -1.785781 20 1 0 0.410406 1.383470 -1.785877 21 1 0 2.198108 0.000090 1.465205 22 8 0 1.677254 1.163587 -0.181600 23 8 0 1.677286 -1.163570 -0.181499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437863 0.000000 3 C 2.393814 2.682067 0.000000 4 C 1.365708 2.393815 1.437848 0.000000 5 H 1.084876 2.191067 3.399955 2.149097 0.000000 6 H 2.181057 1.090792 3.768641 3.373886 2.501057 7 H 3.373886 3.768624 1.090786 2.181057 4.299072 8 H 2.149094 3.399954 2.191053 1.084879 2.520051 9 C 2.916103 2.533792 1.511527 2.529413 3.990307 10 H 3.480888 3.286921 2.157926 2.997751 4.481918 11 H 3.854573 3.284563 2.139836 3.419918 4.937690 12 C 2.529405 1.511537 2.533782 2.916093 3.469427 13 H 2.997685 2.157930 3.286866 3.480827 3.783031 14 H 3.419934 2.139847 3.284597 3.854589 4.306562 15 C 4.569921 3.650916 3.651022 4.569940 5.453094 16 C 2.618490 1.999919 2.814675 2.975530 3.297511 17 C 2.975543 2.814594 2.000113 2.618564 3.815627 18 H 5.522095 4.625052 4.625164 5.522116 6.337419 19 H 2.783456 2.379088 3.616922 3.395109 3.111560 20 H 3.395059 3.616806 2.379177 2.783447 4.081021 21 H 4.816127 3.768678 3.768746 4.816137 5.775196 22 O 4.193037 3.710392 2.743379 3.795195 5.118795 23 O 3.795183 2.743270 3.710503 4.193065 4.509722 6 7 8 9 10 6 H 0.000000 7 H 4.851769 0.000000 8 H 4.299068 2.501062 0.000000 9 C 3.510469 2.200608 3.469445 0.000000 10 H 4.213678 2.575914 3.783122 1.107203 0.000000 11 H 4.170892 2.482645 4.306553 1.110034 1.768694 12 C 2.200604 3.510463 3.990302 1.541851 2.181664 13 H 2.575875 4.213652 4.481866 2.181662 2.291894 14 H 2.482659 4.170910 4.937710 2.191319 2.904199 15 C 4.105899 4.105970 5.453114 3.338126 4.359368 16 C 2.466027 3.629980 3.815617 3.102925 4.173671 17 C 3.629931 2.466164 3.297575 2.715459 3.750796 18 H 4.968349 4.968427 6.337439 4.413994 5.419867 19 H 2.496903 4.433972 4.081059 4.055620 5.078361 20 H 4.433901 2.496961 3.111545 3.490207 4.409974 21 H 4.231829 4.231867 5.775208 3.023049 3.894530 22 O 4.456725 2.927819 4.509734 2.934356 3.934009 23 O 2.927740 4.456797 5.118821 3.492645 4.561788 11 12 13 14 15 11 H 0.000000 12 C 2.191319 0.000000 13 H 2.904239 1.107202 0.000000 14 H 2.315208 1.110032 1.768694 0.000000 15 C 2.754928 3.338099 4.359359 2.754927 0.000000 16 C 3.317972 2.715370 3.750680 2.761043 2.332548 17 C 2.761071 3.102940 4.173681 3.318010 2.332531 18 H 3.753194 4.413967 5.419859 3.753194 1.098384 19 H 4.376965 3.490196 4.409928 3.570946 3.209811 20 H 3.570915 4.055582 5.078306 4.376972 3.209835 21 H 2.273726 3.023036 3.894551 2.273727 1.097923 22 O 2.412549 3.492620 4.561779 3.347875 1.449558 23 O 3.347872 2.934324 3.933969 2.412554 1.449550 16 17 18 19 20 16 C 0.000000 17 C 1.462343 0.000000 18 H 3.073954 3.073921 0.000000 19 H 1.079728 2.283004 3.744494 0.000000 20 H 2.283039 1.079717 3.744525 2.767057 0.000000 21 H 3.001613 3.001611 1.860210 3.959685 3.959692 22 O 2.328609 1.421007 2.072653 3.265918 2.055957 23 O 1.421030 2.328598 2.072649 2.055952 3.265949 21 22 23 21 H 0.000000 22 O 2.082542 0.000000 23 O 2.082545 2.327157 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): 1.9131633 1.1097640 1.0328890 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 383.9402770410 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.245634166543E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005239986 0.009501190 -0.006917525 2 6 0.047967135 0.010489156 -0.020495802 3 6 0.047965981 -0.010486728 -0.020495631 4 6 -0.005242435 -0.009501617 -0.006916448 5 1 -0.002086644 -0.000783921 0.002463262 6 1 -0.000008595 0.000290803 -0.000165418 7 1 -0.000009120 -0.000290508 -0.000165105 8 1 -0.002087572 0.000783841 0.002463628 9 6 -0.001308682 0.000174659 0.001883485 10 1 -0.000628392 0.000325785 -0.000766488 11 1 -0.000233271 -0.000215061 0.001035637 12 6 -0.001309554 -0.000175024 0.001884497 13 1 -0.000628290 -0.000325881 -0.000766377 14 1 -0.000233359 0.000215077 0.001035593 15 6 -0.003340946 -0.000000197 -0.001933112 16 6 -0.039071445 -0.020273102 0.028636289 17 6 -0.039075508 0.020272881 0.028640177 18 1 -0.000287503 -0.000000127 -0.000244680 19 1 0.003255432 0.002448206 -0.002310055 20 1 0.003255568 -0.002448649 -0.002310529 21 1 -0.000031559 0.000000002 -0.000101207 22 8 -0.000809431 -0.001500055 -0.002227792 23 8 -0.000811824 0.001499272 -0.002226399 ------------------------------------------------------------------- Cartesian Forces: Max 0.047967135 RMS 0.012977530 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 = 0.000015285 at pt 45 Maximum DWI gradient std dev = 0.004542616 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03081 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053935 -0.679867 -0.696498 2 6 0 -1.029300 -1.337208 0.087213 3 6 0 -1.029435 1.337222 0.087183 4 6 0 -2.053974 0.679771 -0.696532 5 1 0 -2.680021 -1.263564 -1.362417 6 1 0 -0.955871 -2.424580 0.024511 7 1 0 -0.956002 2.424581 0.024383 8 1 0 -2.680076 1.263391 -1.362505 9 6 0 -0.725398 0.771016 1.457748 10 1 0 -1.452556 1.147490 2.201908 11 1 0 0.264701 1.156769 1.779591 12 6 0 -0.725361 -0.770925 1.457781 13 1 0 -1.452550 -1.147399 2.201910 14 1 0 0.264734 -1.156618 1.779700 15 6 0 2.336489 0.000037 0.375486 16 6 0 0.540573 -0.738096 -0.927265 17 6 0 0.540601 0.738019 -0.927359 18 1 0 3.378314 0.000036 0.027294 19 1 0 0.423356 -1.373361 -1.795077 20 1 0 0.423287 1.373242 -1.795175 21 1 0 2.197961 0.000090 1.464758 22 8 0 1.676981 1.163180 -0.182200 23 8 0 1.677012 -1.163163 -0.182098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447817 0.000000 3 C 2.394244 2.674430 0.000000 4 C 1.359638 2.394246 1.447802 0.000000 5 H 1.084497 2.198119 3.404388 2.147531 0.000000 6 H 2.183946 1.091651 3.763043 3.370864 2.498844 7 H 3.370864 3.763027 1.091644 2.183947 4.300915 8 H 2.147527 3.404388 2.198104 1.084499 2.526955 9 C 2.917336 2.532851 1.513763 2.532659 3.989160 10 H 3.478742 3.290107 2.164969 2.996901 4.474848 11 H 3.857502 3.280016 2.138130 3.425633 4.939799 12 C 2.532650 1.513774 2.532841 2.917326 3.466540 13 H 2.996835 2.164974 3.290052 3.478681 3.771552 14 H 3.425649 2.138141 3.280050 3.857519 4.307658 15 C 4.570257 3.633162 3.633267 4.570277 5.457323 16 C 2.605401 1.962805 2.793023 2.965680 3.292066 17 C 2.965690 2.792940 1.962996 2.605474 3.816807 18 H 5.522270 4.606395 4.606507 5.522292 6.342823 19 H 2.797281 2.377926 3.605657 3.399899 3.135314 20 H 3.399849 3.605541 2.378018 2.797274 4.095185 21 H 4.817882 3.755158 3.755226 4.817893 5.777928 22 O 4.192977 3.694384 2.725352 3.797136 5.124984 23 O 3.797123 2.725242 3.694495 4.193006 4.515193 6 7 8 9 10 6 H 0.000000 7 H 4.849161 0.000000 8 H 4.300911 2.498850 0.000000 9 C 3.509860 2.200452 3.466559 0.000000 10 H 4.212770 2.572769 3.771642 1.106465 0.000000 11 H 4.170870 2.485602 4.307651 1.110263 1.768449 12 C 2.200448 3.509855 3.989156 1.541941 2.182396 13 H 2.572731 4.212746 4.474795 2.182394 2.294889 14 H 2.485616 4.170890 4.939818 2.190842 2.904524 15 C 4.103850 4.103923 5.457345 3.337791 4.359969 16 C 2.447336 3.626003 3.816801 3.093281 4.161697 17 C 3.625951 2.447473 3.292132 2.700478 3.732647 18 H 4.966279 4.966359 6.342846 4.413735 5.420599 19 H 2.513608 4.431414 4.095226 4.061879 5.084253 20 H 4.431341 2.513671 3.135304 3.501951 4.421133 21 H 4.230838 4.230877 5.777941 3.023310 3.896946 22 O 4.454958 2.926843 4.515209 2.935071 3.934236 23 O 2.926761 4.455031 5.125012 3.493095 4.562542 11 12 13 14 15 11 H 0.000000 12 C 2.190842 0.000000 13 H 2.904565 1.106465 0.000000 14 H 2.313387 1.110261 1.768449 0.000000 15 C 2.757144 3.337765 4.359960 2.757143 0.000000 16 C 3.315673 2.700392 3.732534 2.752982 2.338229 17 C 2.753008 3.093294 4.161704 3.315708 2.338212 18 H 3.755417 4.413709 5.420591 3.755417 1.098470 19 H 4.382349 3.501937 4.421084 3.584852 3.202756 20 H 3.584824 4.061843 5.084199 4.382358 3.202781 21 H 2.274757 3.023297 3.896967 2.274759 1.098046 22 O 2.417270 3.493071 4.562534 3.350366 1.448746 23 O 3.350362 2.935038 3.934196 2.417275 1.448739 16 17 18 19 20 16 C 0.000000 17 C 1.476115 0.000000 18 H 3.083633 3.083601 0.000000 19 H 1.081850 2.285740 3.733501 0.000000 20 H 2.285775 1.081838 3.733533 2.746603 0.000000 21 H 3.002271 3.002267 1.859983 3.957539 3.957547 22 O 2.336962 1.423862 2.071551 3.256837 2.053671 23 O 1.423885 2.336950 2.071546 2.053665 3.256868 21 22 23 21 H 0.000000 22 O 2.082467 0.000000 23 O 2.082470 2.326342 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): 1.9170775 1.1131208 1.0354152 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 384.1317098281 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.332305210232E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-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=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004504870 0.007973576 -0.006684196 2 6 0.051996176 0.012074773 -0.023658051 3 6 0.051996745 -0.012073263 -0.023658613 4 6 -0.004507731 -0.007974112 -0.006683122 5 1 -0.002280311 -0.000895870 0.002837315 6 1 0.000194668 0.000405151 -0.000261574 7 1 0.000194423 -0.000404938 -0.000261463 8 1 -0.002281247 0.000895777 0.002837666 9 6 -0.001064019 0.000095944 0.001575549 10 1 -0.000816013 0.000418067 -0.001071808 11 1 -0.000311253 -0.000237051 0.001273668 12 6 -0.001064698 -0.000096304 0.001576204 13 1 -0.000815919 -0.000418188 -0.001071762 14 1 -0.000311365 0.000237053 0.001273617 15 6 -0.004030813 -0.000000168 -0.002272562 16 6 -0.042714752 -0.020307386 0.031857369 17 6 -0.042720428 0.020308418 0.031861777 18 1 -0.000345066 -0.000000124 -0.000292301 19 1 0.003109661 0.002769866 -0.002033216 20 1 0.003110092 -0.002770319 -0.002033750 21 1 -0.000042542 -0.000000005 -0.000120090 22 8 -0.001394178 -0.001697752 -0.002495962 23 8 -0.001396560 0.001696855 -0.002494697 ------------------------------------------------------------------- Cartesian Forces: Max 0.051996745 RMS 0.014095938 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 = 0.000010992 at pt 45 Maximum DWI gradient std dev = 0.003259524 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28849 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055216 -0.677545 -0.698546 2 6 0 -1.012352 -1.333167 0.079301 3 6 0 -1.012486 1.333182 0.079270 4 6 0 -2.055256 0.677449 -0.698579 5 1 0 -2.688946 -1.267170 -1.351158 6 1 0 -0.954677 -2.422910 0.023320 7 1 0 -0.954808 2.422912 0.023191 8 1 0 -2.689006 1.266997 -1.351245 9 6 0 -0.725686 0.771033 1.458173 10 1 0 -1.456007 1.149224 2.197279 11 1 0 0.263377 1.155869 1.784812 12 6 0 -0.725650 -0.770941 1.458207 13 1 0 -1.456000 -1.149133 2.197282 14 1 0 0.263409 -1.155719 1.784921 15 6 0 2.335109 0.000037 0.374719 16 6 0 0.526615 -0.744432 -0.916732 17 6 0 0.526641 0.744356 -0.916824 18 1 0 3.376902 0.000036 0.026108 19 1 0 0.434526 -1.362698 -1.802437 20 1 0 0.434459 1.362577 -1.802537 21 1 0 2.197773 0.000090 1.464272 22 8 0 1.676569 1.162756 -0.182818 23 8 0 1.676600 -1.162740 -0.182716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456864 0.000000 3 C 2.394851 2.666350 0.000000 4 C 1.354994 2.394853 1.456848 0.000000 5 H 1.084054 2.204889 3.408588 2.146850 0.000000 6 H 2.185995 1.092703 3.756954 3.368180 2.496521 7 H 3.368180 3.756939 1.092695 2.185996 4.302647 8 H 2.146847 3.408590 2.204875 1.084057 2.534167 9 C 2.918470 2.532020 1.516457 2.535369 3.987606 10 H 3.475909 3.293164 2.171753 2.994606 4.466599 11 H 3.860615 3.275905 2.137321 3.431060 4.941825 12 C 2.535360 1.516469 2.532010 2.918460 3.463135 13 H 2.994540 2.171759 3.293109 3.475848 3.758392 14 H 3.431075 2.137333 3.275939 3.860632 4.308574 15 C 4.570117 3.615273 3.615378 4.570138 5.461281 16 C 2.591897 1.925385 2.770800 2.955570 3.286611 17 C 2.955577 2.770716 1.925573 2.591968 3.817707 18 H 5.521970 4.587571 4.587683 5.521993 6.348007 19 H 2.808349 2.373871 3.591996 3.402898 3.157349 20 H 3.402848 3.591881 2.373966 2.808345 4.107916 21 H 4.819221 3.741740 3.741809 4.819232 5.780365 22 O 4.192721 3.678130 2.707168 3.798428 5.131012 23 O 3.798414 2.707057 3.678240 4.192750 4.520416 6 7 8 9 10 6 H 0.000000 7 H 4.845822 0.000000 8 H 4.302643 2.496529 0.000000 9 C 3.508919 2.200086 3.463154 0.000000 10 H 4.211600 2.569074 3.758481 1.105746 0.000000 11 H 4.170632 2.488510 4.308569 1.110422 1.768178 12 C 2.200081 3.508915 3.987603 1.541974 2.183274 13 H 2.569035 4.211576 4.466546 2.183272 2.298358 14 H 2.488522 4.170652 4.941845 2.190306 2.905029 15 C 4.100834 4.100908 5.461306 3.337180 4.360609 16 C 2.428005 3.620793 3.817704 3.083029 4.148950 17 C 3.620739 2.428141 3.286678 2.685079 3.713819 18 H 4.963189 4.963271 6.348034 4.413216 5.421405 19 H 2.527314 4.426512 4.107958 4.065769 5.087396 20 H 4.426439 2.527381 3.157345 3.511138 4.429211 21 H 4.229091 4.229131 5.780380 3.023409 3.899733 22 O 4.452297 2.924822 4.520435 2.935495 3.934219 23 O 2.924739 4.452371 5.131042 3.493275 4.563198 11 12 13 14 15 11 H 0.000000 12 C 2.190307 0.000000 13 H 2.905069 1.105745 0.000000 14 H 2.311588 1.110421 1.768178 0.000000 15 C 2.759780 3.337154 4.360601 2.759779 0.000000 16 C 3.313424 2.684996 3.713708 2.745425 2.343657 17 C 2.745449 3.083039 4.148955 3.313457 2.343641 18 H 3.758062 4.413190 5.421396 3.758062 1.098573 19 H 4.386437 3.511122 4.429159 3.597395 3.195195 20 H 3.597370 4.065735 5.087345 4.386448 3.195220 21 H 2.276063 3.023397 3.899754 2.276065 1.098175 22 O 2.422546 3.493252 4.563190 3.353259 1.447908 23 O 3.353254 2.935462 3.934178 2.422551 1.447901 16 17 18 19 20 16 C 0.000000 17 C 1.488789 0.000000 18 H 3.093108 3.093077 0.000000 19 H 1.084070 2.287460 3.722660 0.000000 20 H 2.287495 1.084058 3.722692 2.725275 0.000000 21 H 3.002709 3.002705 1.859747 3.954443 3.954452 22 O 2.344865 1.426941 2.070435 3.247116 2.050916 23 O 1.426964 2.344853 2.070430 2.050909 3.247147 21 22 23 21 H 0.000000 22 O 2.082391 0.000000 23 O 2.082393 2.325496 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): 1.9214684 1.1167268 1.0380723 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 384.3546922126 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.424139923047E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-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=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-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 -0.003460204 0.006325083 -0.006117921 2 6 0.053947974 0.013187702 -0.025874576 3 6 0.053950901 -0.013187324 -0.025876373 4 6 -0.003463344 -0.006325686 -0.006116862 5 1 -0.002365579 -0.000968249 0.003126957 6 1 0.000434872 0.000512540 -0.000366815 7 1 0.000434845 -0.000512409 -0.000366851 8 1 -0.002366515 0.000968151 0.003127309 9 6 -0.000724975 0.000012665 0.001064726 10 1 -0.000996288 0.000492545 -0.001378943 11 1 -0.000393540 -0.000236156 0.001476208 12 6 -0.000725526 -0.000013037 0.001065114 13 1 -0.000996183 -0.000492684 -0.001378923 14 1 -0.000393667 0.000236141 0.001476124 15 6 -0.004633464 -0.000000125 -0.002533921 16 6 -0.044558069 -0.019376016 0.033863119 17 6 -0.044565680 0.019378401 0.033868427 18 1 -0.000396256 -0.000000116 -0.000331491 19 1 0.002749957 0.002957312 -0.001621621 20 1 0.002750562 -0.002957776 -0.001622123 21 1 -0.000057153 -0.000000013 -0.000135946 22 8 -0.002085159 -0.001829684 -0.002673357 23 8 -0.002087508 0.001828736 -0.002672259 ------------------------------------------------------------------- Cartesian Forces: Max 0.053950901 RMS 0.014668805 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 = 0.000007967 at pt 45 Maximum DWI gradient std dev = 0.002426530 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54618 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056117 -0.675780 -0.700338 2 6 0 -0.995446 -1.328946 0.071021 3 6 0 -0.995579 1.328961 0.070990 4 6 0 -2.056158 0.675682 -0.700371 5 1 0 -2.697820 -1.270897 -1.339220 6 1 0 -0.952602 -2.420904 0.021764 7 1 0 -0.952734 2.420907 0.021635 8 1 0 -2.697883 1.270724 -1.339306 9 6 0 -0.725856 0.771023 1.458408 10 1 0 -1.460021 1.151155 2.191651 11 1 0 0.261780 1.155032 1.790591 12 6 0 -0.725821 -0.770932 1.458442 13 1 0 -1.460015 -1.151065 2.191653 14 1 0 0.261811 -1.154881 1.790699 15 6 0 2.333586 0.000037 0.373900 16 6 0 0.512637 -0.750240 -0.905983 17 6 0 0.512661 0.750165 -0.906074 18 1 0 3.375346 0.000035 0.024819 19 1 0 0.443862 -1.351770 -1.807946 20 1 0 0.443797 1.351648 -1.808048 21 1 0 2.197529 0.000090 1.463745 22 8 0 1.675998 1.162320 -0.183454 23 8 0 1.676028 -1.162303 -0.183352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465143 0.000000 3 C 2.395552 2.657906 0.000000 4 C 1.351462 2.395556 1.465127 0.000000 5 H 1.083568 2.211386 3.412562 2.146866 0.000000 6 H 2.187381 1.093908 3.750434 3.365734 2.494109 7 H 3.365734 3.750421 1.093901 2.187383 4.304262 8 H 2.146863 3.412565 2.211371 1.083570 2.541622 9 C 2.919421 2.531283 1.519531 2.537542 3.985575 10 H 3.472265 3.296028 2.178193 2.990860 4.457077 11 H 3.863838 3.272259 2.137342 3.436205 4.943691 12 C 2.537533 1.519544 2.531273 2.919411 3.459141 13 H 2.990794 2.178198 3.295974 3.472204 3.743473 14 H 3.436218 2.137355 3.272293 3.863855 4.309208 15 C 4.569487 3.597275 3.597379 4.569508 5.464897 16 C 2.578048 1.887790 2.748139 2.945206 3.281130 17 C 2.945210 2.748054 1.887974 2.578117 3.818310 18 H 5.521174 4.568604 4.568715 5.521198 6.352890 19 H 2.816674 2.366991 3.576130 3.404025 3.177485 20 H 3.403976 3.576017 2.367087 2.816674 4.119138 21 H 4.820120 3.728418 3.728486 4.820132 5.782427 22 O 4.192191 3.661663 2.688836 3.799080 5.136792 23 O 3.799064 2.688726 3.661771 4.192220 4.525304 6 7 8 9 10 6 H 0.000000 7 H 4.841811 0.000000 8 H 4.304258 2.494119 0.000000 9 C 3.507672 2.199524 3.459161 0.000000 10 H 4.210166 2.564874 3.743562 1.105054 0.000000 11 H 4.170227 2.491322 4.309204 1.110510 1.767898 12 C 2.199518 3.507668 3.985572 1.541956 2.184277 13 H 2.564835 4.210142 4.457023 2.184276 2.302221 14 H 2.491334 4.170248 4.943712 2.189752 2.905732 15 C 4.096827 4.096901 5.464924 3.336280 4.361279 16 C 2.408062 3.614410 3.818311 3.072207 4.135459 17 C 3.614354 2.408195 3.281198 2.669295 3.694342 18 H 4.959041 4.959123 6.352920 4.412421 5.422270 19 H 2.537912 4.419382 4.119182 4.067378 5.087847 20 H 4.419309 2.537982 3.177486 3.517805 4.434221 21 H 4.226564 4.226605 5.782444 3.023334 3.902881 22 O 4.448724 2.921701 4.525327 2.935597 3.933938 23 O 2.921617 4.448798 5.136823 3.493162 4.563720 11 12 13 14 15 11 H 0.000000 12 C 2.189752 0.000000 13 H 2.905772 1.105053 0.000000 14 H 2.309914 1.110508 1.767898 0.000000 15 C 2.762862 3.336254 4.361270 2.762862 0.000000 16 C 3.311269 2.669215 3.694234 2.738383 2.348802 17 C 2.738404 3.072215 4.135461 3.311300 2.348785 18 H 3.761152 4.412395 5.422261 3.761152 1.098690 19 H 4.389383 3.517786 4.434165 3.608622 3.187302 20 H 3.608599 4.067346 5.087797 4.389395 3.187326 21 H 2.277685 3.023322 3.902901 2.277688 1.098305 22 O 2.428358 3.493139 4.563712 3.356580 1.447054 23 O 3.356574 2.935564 3.933897 2.428362 1.447048 16 17 18 19 20 16 C 0.000000 17 C 1.500404 0.000000 18 H 3.102322 3.102293 0.000000 19 H 1.086327 2.288283 3.712143 0.000000 20 H 2.288316 1.086315 3.712174 2.703418 0.000000 21 H 3.002909 3.002904 1.859505 3.950548 3.950558 22 O 2.352305 1.430177 2.069315 3.236940 2.047796 23 O 1.430199 2.352293 2.069310 2.047788 3.236970 21 22 23 21 H 0.000000 22 O 2.082315 0.000000 23 O 2.082318 2.324622 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): 1.9263409 1.1205844 1.0408653 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 384.6097319357 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.518193829979E-01 A.U. after 12 cycles NFock= 11 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=1.22D-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=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-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 -0.002299860 0.004862637 -0.005392330 2 6 0.054371179 0.013839494 -0.027198838 3 6 0.054376936 -0.013840421 -0.027202247 4 6 -0.002303103 -0.004863285 -0.005391279 5 1 -0.002369862 -0.001007996 0.003348482 6 1 0.000682104 0.000600627 -0.000471376 7 1 0.000682255 -0.000600585 -0.000471526 8 1 -0.002370782 0.001007900 0.003348849 9 6 -0.000359059 -0.000063138 0.000430031 10 1 -0.001160813 0.000545017 -0.001669626 11 1 -0.000476883 -0.000215394 0.001637822 12 6 -0.000359551 0.000062740 0.000430272 13 1 -0.001160680 -0.000545165 -0.001669593 14 1 -0.000477011 0.000215360 0.001637686 15 6 -0.005151218 -0.000000075 -0.002722932 16 6 -0.044984976 -0.017922054 0.034881503 17 6 -0.044994687 0.017925839 0.034887971 18 1 -0.000441821 -0.000000103 -0.000363672 19 1 0.002274164 0.003030878 -0.001172121 20 1 0.002274824 -0.003031322 -0.001172508 21 1 -0.000074775 -0.000000023 -0.000148916 22 8 -0.002837065 -0.001905782 -0.002778281 23 8 -0.002839316 0.001904850 -0.002777370 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376936 RMS 0.014829620 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 = 0.000006228 at pt 45 Maximum DWI gradient std dev = 0.001905912 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80388 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056650 -0.674434 -0.701892 2 6 0 -0.978593 -1.324587 0.062452 3 6 0 -0.978724 1.324601 0.062419 4 6 0 -2.056692 0.674337 -0.701925 5 1 0 -2.706598 -1.274726 -1.326564 6 1 0 -0.949631 -2.418609 0.019833 7 1 0 -0.949762 2.418612 0.019703 8 1 0 -2.706664 1.274552 -1.326648 9 6 0 -0.725914 0.770993 1.458434 10 1 0 -1.464616 1.153242 2.184995 11 1 0 0.259879 1.154302 1.796898 12 6 0 -0.725878 -0.770901 1.458467 13 1 0 -1.464609 -1.153152 2.184997 14 1 0 0.259910 -1.154152 1.797005 15 6 0 2.331914 0.000037 0.373032 16 6 0 0.498704 -0.755551 -0.895049 17 6 0 0.498724 0.755477 -0.895137 18 1 0 3.373630 0.000035 0.023421 19 1 0 0.451340 -1.340707 -1.811768 20 1 0 0.451277 1.340582 -1.811871 21 1 0 2.197215 0.000090 1.463174 22 8 0 1.675248 1.161871 -0.184108 23 8 0 1.675277 -1.161854 -0.184006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472796 0.000000 3 C 2.396297 2.649187 0.000000 4 C 1.348772 2.396302 1.472780 0.000000 5 H 1.083050 2.217623 3.416332 2.147417 0.000000 6 H 2.188270 1.095235 3.743565 3.363456 2.491623 7 H 3.363456 3.743553 1.095227 2.188272 4.305769 8 H 2.147414 3.416336 2.217609 1.083052 2.549278 9 C 2.920125 2.530625 1.522909 2.539186 3.983000 10 H 3.467711 3.298642 2.184212 2.985667 4.446188 11 H 3.867110 3.269099 2.138119 3.441073 4.945319 12 C 2.539176 1.522922 2.530615 2.920116 3.454489 13 H 2.985601 2.184216 3.298587 3.467650 3.726712 14 H 3.441085 2.138133 3.269131 3.867127 4.309454 15 C 4.568355 3.579182 3.579284 4.568378 5.468112 16 C 2.563928 1.850140 2.725174 2.934609 3.275624 17 C 2.934609 2.725089 1.850316 2.563995 3.818632 18 H 5.519867 4.549504 4.549613 5.519892 6.357409 19 H 2.822367 2.357471 3.558304 3.403289 3.195676 20 H 3.403241 3.558194 2.357568 2.822371 4.128866 21 H 4.820567 3.715178 3.715244 4.820580 5.784045 22 O 4.191322 3.645015 2.670361 3.799105 5.142255 23 O 3.799088 2.670253 3.645121 4.191353 4.529792 6 7 8 9 10 6 H 0.000000 7 H 4.837221 0.000000 8 H 4.305766 2.491634 0.000000 9 C 3.506164 2.198796 3.454509 0.000000 10 H 4.208474 2.560220 3.726800 1.104394 0.000000 11 H 4.169721 2.494019 4.309452 1.110527 1.767626 12 C 2.198790 3.506160 3.982997 1.541894 2.185383 13 H 2.560180 4.208451 4.446134 2.185382 2.306393 14 H 2.494030 4.169742 4.945339 2.189214 2.906646 15 C 4.091838 4.091911 5.468141 3.335083 4.361964 16 C 2.387561 3.606956 3.818637 3.060867 4.121260 17 C 3.606900 2.387689 3.275692 2.653164 3.674253 18 H 4.953830 4.953911 6.357441 4.411337 5.423182 19 H 2.545457 4.410198 4.128911 4.066869 5.085742 20 H 4.410125 2.545530 3.195684 3.522089 4.436291 21 H 4.223266 4.223307 5.784064 3.023077 3.906378 22 O 4.444257 2.917467 4.529818 2.935355 3.933379 23 O 2.917384 4.444329 5.142288 3.492739 4.564073 11 12 13 14 15 11 H 0.000000 12 C 2.189215 0.000000 13 H 2.906686 1.104393 0.000000 14 H 2.308454 1.110525 1.767626 0.000000 15 C 2.766415 3.335058 4.361954 2.766415 0.000000 16 C 3.309253 2.653088 3.674148 2.731860 2.353635 17 C 2.731879 3.060872 4.121258 3.309282 2.353620 18 H 3.764704 4.411311 5.423173 3.764705 1.098817 19 H 4.391378 3.522068 4.436234 3.618659 3.179230 20 H 3.618639 4.066838 5.085694 4.391391 3.179254 21 H 2.279660 3.023065 3.906398 2.279664 1.098433 22 O 2.434689 3.492717 4.564065 3.360350 1.446192 23 O 3.360344 2.935321 3.933336 2.434693 1.446186 16 17 18 19 20 16 C 0.000000 17 C 1.511028 0.000000 18 H 3.111220 3.111193 0.000000 19 H 1.088589 2.288328 3.702065 0.000000 20 H 2.288359 1.088577 3.702095 2.681289 0.000000 21 H 3.002856 3.002851 1.859258 3.946019 3.946029 22 O 2.359279 1.433501 2.068195 3.226472 2.044421 23 O 1.433523 2.359268 2.068191 2.044412 3.226501 21 22 23 21 H 0.000000 22 O 2.082240 0.000000 23 O 2.082243 2.323725 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): 1.9316813 1.1246934 1.0437952 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 384.8965409191 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.612169428041E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=5.49D-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 -0.001127577 0.003669191 -0.004597020 2 6 0.053552004 0.014036989 -0.027671552 3 6 0.053560916 -0.014039354 -0.027676832 4 6 -0.001130723 -0.003669876 -0.004595985 5 1 -0.002311945 -0.001020603 0.003510730 6 1 0.000914977 0.000661711 -0.000567834 7 1 0.000915286 -0.000661763 -0.000568080 8 1 -0.002312831 0.001020518 0.003511125 9 6 -0.000009253 -0.000126055 -0.000265760 10 1 -0.001303776 0.000574009 -0.001930820 11 1 -0.000558452 -0.000178882 0.001756334 12 6 -0.000009759 0.000125613 -0.000265535 13 1 -0.001303600 -0.000574153 -0.001930732 14 1 -0.000558572 0.000178830 0.001756130 15 6 -0.005586108 -0.000000015 -0.002846255 16 6 -0.044213885 -0.016181350 0.035026852 17 6 -0.044225757 0.016186536 0.035034661 18 1 -0.000482077 -0.000000084 -0.000389795 19 1 0.001753144 0.003012374 -0.000743581 20 1 0.001753758 -0.003012757 -0.000743795 21 1 -0.000094734 -0.000000034 -0.000159173 22 8 -0.003609480 -0.001931528 -0.002821894 23 8 -0.003611556 0.001930683 -0.002821191 ------------------------------------------------------------------- Cartesian Forces: Max 0.053560916 RMS 0.014644024 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= -0.0010623822 Current lowest Hessian eigenvalue = 0.0006211265 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579918 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06158 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056827 -0.673403 -0.703221 2 6 0 -0.961799 -1.320137 0.053668 3 6 0 -0.961927 1.320150 0.053634 4 6 0 -2.056870 0.673305 -0.703254 5 1 0 -2.715262 -1.278647 -1.313116 6 1 0 -0.945762 -2.416081 0.017517 7 1 0 -0.945892 2.416083 0.017386 8 1 0 -2.715331 1.278473 -1.313199 9 6 0 -0.725867 0.770943 1.458235 10 1 0 -1.469814 1.155442 2.177275 11 1 0 0.257637 1.153719 1.803717 12 6 0 -0.725832 -0.770852 1.458269 13 1 0 -1.469806 -1.155352 2.177278 14 1 0 0.257668 -1.153569 1.803823 15 6 0 2.330078 0.000037 0.372114 16 6 0 0.484875 -0.760400 -0.883956 17 6 0 0.484891 0.760328 -0.884041 18 1 0 3.371733 0.000035 0.021902 19 1 0 0.457006 -1.329581 -1.814106 20 1 0 0.456946 1.329456 -1.814210 21 1 0 2.196814 0.000089 1.462558 22 8 0 1.674297 1.161412 -0.184780 23 8 0 1.674326 -1.161395 -0.184678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479943 0.000000 3 C 2.397058 2.640287 0.000000 4 C 1.346708 2.397065 1.479928 0.000000 5 H 1.082511 2.223612 3.419932 2.148378 0.000000 6 H 2.188802 1.096657 3.736441 3.361305 2.489070 7 H 3.361305 3.736430 1.096649 2.188805 4.307196 8 H 2.148376 3.419938 2.223599 1.082512 2.557120 9 C 2.920528 2.530038 1.526519 2.540302 3.979811 10 H 3.462154 3.300950 2.189733 2.979016 4.433819 11 H 3.870382 3.266445 2.139586 3.445670 4.946633 12 C 2.540292 1.526531 2.530026 2.920519 3.449095 13 H 2.978950 2.189736 3.300897 3.462094 3.707993 14 H 3.445681 2.139600 3.266476 3.870399 4.309207 15 C 4.566706 3.561001 3.561099 4.566729 5.470877 16 C 2.549604 1.812542 2.702036 2.923804 3.270112 17 C 2.923800 2.701953 1.812710 2.549667 3.818704 18 H 5.518023 4.530272 4.530378 5.518050 6.361510 19 H 2.825595 2.345566 3.538771 3.400752 3.211988 20 H 3.400704 3.538665 2.345661 2.825602 4.137173 21 H 4.820545 3.702001 3.702064 4.820558 5.785155 22 O 4.190061 3.628215 2.651739 3.798509 5.147354 23 O 3.798490 2.651634 3.628318 4.190092 4.533829 6 7 8 9 10 6 H 0.000000 7 H 4.832164 0.000000 8 H 4.307192 2.489082 0.000000 9 C 3.504447 2.197940 3.449116 0.000000 10 H 4.206537 2.555158 3.708080 1.103772 0.000000 11 H 4.169191 2.496602 4.309207 1.110475 1.767381 12 C 2.197934 3.504444 3.979808 1.541796 2.186570 13 H 2.555118 4.206515 4.433764 2.186569 2.310794 14 H 2.496612 4.169212 4.946653 2.188726 2.907781 15 C 4.085890 4.085962 5.470908 3.333580 4.362653 16 C 2.366570 3.598549 3.818713 3.049060 4.106384 17 C 3.598493 2.366692 3.270179 2.636723 3.653579 18 H 4.947565 4.947645 6.361545 4.409953 5.424129 19 H 2.550114 4.399146 4.137219 4.064433 5.081250 20 H 4.399075 2.550187 3.212001 3.524185 4.435610 21 H 4.219219 4.219259 5.785176 3.022632 3.910220 22 O 4.438929 2.912123 4.533858 2.934750 3.932528 23 O 2.912041 4.439000 5.147389 3.491994 4.564227 11 12 13 14 15 11 H 0.000000 12 C 2.188726 0.000000 13 H 2.907820 1.103772 0.000000 14 H 2.307288 1.110474 1.767381 0.000000 15 C 2.770466 3.333555 4.362644 2.770466 0.000000 16 C 3.307427 2.636652 3.653480 2.725869 2.358125 17 C 2.725884 3.049062 4.106379 3.307454 2.358111 18 H 3.768746 4.409927 5.424119 3.768746 1.098951 19 H 4.392627 3.524163 4.435550 3.627690 3.171096 20 H 3.627672 4.064403 5.081203 4.392641 3.171119 21 H 2.282030 3.022620 3.910240 2.282034 1.098556 22 O 2.441538 3.491973 4.564219 3.364598 1.445327 23 O 3.364592 2.934716 3.932485 2.441540 1.445322 16 17 18 19 20 16 C 0.000000 17 C 1.520728 0.000000 18 H 3.119742 3.119718 0.000000 19 H 1.090837 2.287689 3.692484 0.000000 20 H 2.287718 1.090826 3.692513 2.659037 0.000000 21 H 3.002533 3.002528 1.859011 3.941000 3.941011 22 O 2.365783 1.436844 2.067076 3.215828 2.040888 23 O 1.436865 2.365774 2.067072 2.040880 3.215856 21 22 23 21 H 0.000000 22 O 2.082166 0.000000 23 O 2.082168 2.322807 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): 1.9374678 1.1290552 1.0468629 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 385.2146204477 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.704058046783E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000569 0.002731359 -0.003774423 2 6 0.051612378 0.013776910 -0.027312708 3 6 0.051624591 -0.013780797 -0.027319980 4 6 -0.000002277 -0.002732079 -0.003773421 5 1 -0.002204317 -0.001009712 0.003616660 6 1 0.001118269 0.000690677 -0.000650092 7 1 0.001118726 -0.000690829 -0.000650426 8 1 -0.002205140 0.001009646 0.003617094 9 6 0.000295490 -0.000173548 -0.000971725 10 1 -0.001420682 0.000579090 -0.002152363 11 1 -0.000635767 -0.000130813 0.001830880 12 6 0.000294896 0.000173043 -0.000971384 13 1 -0.001420454 -0.000579216 -0.002152177 14 1 -0.000635869 0.000130743 0.001830597 15 6 -0.005937439 0.000000062 -0.002909385 16 6 -0.042350458 -0.014266905 0.034335046 17 6 -0.042364442 0.014273447 0.034344294 18 1 -0.000516810 -0.000000060 -0.000410232 19 1 0.001237384 0.002921001 -0.000370362 20 1 0.001237883 -0.002921285 -0.000370367 21 1 -0.000116417 -0.000000047 -0.000166844 22 8 -0.004364144 -0.001908777 -0.002809576 23 8 -0.004365972 0.001908089 -0.002809105 ------------------------------------------------------------------- Cartesian Forces: Max 0.051624591 RMS 0.014137049 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 = 0.001387652 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31929 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056645 -0.672603 -0.704334 2 6 0 -0.945066 -1.315648 0.044738 3 6 0 -0.945190 1.315660 0.044701 4 6 0 -2.056689 0.672505 -0.704366 5 1 0 -2.723816 -1.282666 -1.298753 6 1 0 -0.940990 -2.413383 0.014806 7 1 0 -0.941117 2.413385 0.014674 8 1 0 -2.723889 1.282492 -1.298834 9 6 0 -0.725728 0.770879 1.457796 10 1 0 -1.475662 1.157717 2.168426 11 1 0 0.255004 1.153318 1.811057 12 6 0 -0.725692 -0.770788 1.457829 13 1 0 -1.475653 -1.157628 2.168430 14 1 0 0.255035 -1.153168 1.811163 15 6 0 2.328057 0.000037 0.371144 16 6 0 0.471209 -0.764813 -0.872729 17 6 0 0.471220 0.764743 -0.872812 18 1 0 3.369625 0.000035 0.020245 19 1 0 0.460955 -1.318411 -1.815179 20 1 0 0.460896 1.318285 -1.815283 21 1 0 2.196306 0.000089 1.461888 22 8 0 1.673120 1.160944 -0.185474 23 8 0 1.673149 -1.160928 -0.185371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486682 0.000000 3 C 2.397827 2.631307 0.000000 4 C 1.345108 2.397835 1.486667 0.000000 5 H 1.081956 2.229351 3.423402 2.149663 0.000000 6 H 2.189102 1.098151 3.729165 3.359271 2.486449 7 H 3.359270 3.729156 1.098143 2.189105 4.308584 8 H 2.149661 3.423408 2.229340 1.081957 2.565158 9 C 2.920580 2.529513 1.530290 2.540882 3.975923 10 H 3.455483 3.302895 2.194665 2.970851 4.419807 11 H 3.873617 3.264329 2.141690 3.449995 4.947556 12 C 2.540871 1.530302 2.529501 2.920571 3.442857 13 H 2.970787 2.194666 3.302843 3.455423 3.687127 14 H 3.450005 2.141704 3.264358 3.873633 4.308352 15 C 4.564506 3.542725 3.542819 4.564530 5.473144 16 C 2.535135 1.775106 2.678848 2.912816 3.264637 17 C 2.912809 2.678767 1.775262 2.535194 3.818582 18 H 5.515602 4.510896 4.510997 5.515629 6.365148 19 H 2.826545 2.331565 3.517773 3.396496 3.226567 20 H 3.396448 3.517671 2.331657 2.826553 4.144169 21 H 4.820024 3.688862 3.688922 4.820039 5.785690 22 O 4.188348 3.611288 2.632957 3.797276 5.152055 23 O 3.797256 2.632858 3.611387 4.188380 4.537372 6 7 8 9 10 6 H 0.000000 7 H 4.826768 0.000000 8 H 4.308582 2.486463 0.000000 9 C 3.502582 2.197002 3.442878 0.000000 10 H 4.204368 2.549723 3.687212 1.103195 0.000000 11 H 4.168726 2.499093 4.308354 1.110355 1.767183 12 C 2.196995 3.502579 3.975920 1.541666 2.187815 13 H 2.549682 4.204346 4.419751 2.187814 2.315346 14 H 2.499102 4.168747 4.947576 2.188314 2.909147 15 C 4.079000 4.079070 5.473177 3.331758 4.363338 16 C 2.345167 3.589302 3.818596 3.036833 4.090850 17 C 3.589247 2.345281 3.264702 2.620010 3.632341 18 H 4.940244 4.940323 6.365185 4.408250 5.425100 19 H 2.552109 4.386396 4.144217 4.060260 5.074525 20 H 4.386326 2.552180 3.226585 3.524312 4.432378 21 H 4.214442 4.214481 5.785712 3.021989 3.914415 22 O 4.432775 2.905668 4.537404 2.933762 3.931371 23 O 2.905587 4.432845 5.152091 3.490914 4.564152 11 12 13 14 15 11 H 0.000000 12 C 2.188314 0.000000 13 H 2.909186 1.103195 0.000000 14 H 2.306486 1.110354 1.767184 0.000000 15 C 2.775059 3.331732 4.363328 2.775060 0.000000 16 C 3.305855 2.619945 3.632248 2.720446 2.362223 17 C 2.720458 3.036831 4.090841 3.305879 2.362212 18 H 3.773319 4.408224 5.425090 3.773319 1.099088 19 H 4.393342 3.524288 4.432318 3.635940 3.162971 20 H 3.635925 4.060231 5.074479 4.393355 3.162994 21 H 2.284843 3.021977 3.914434 2.284848 1.098672 22 O 2.448928 3.490893 4.564144 3.369367 1.444461 23 O 3.369361 2.933727 3.931328 2.448929 1.444456 16 17 18 19 20 16 C 0.000000 17 C 1.529556 0.000000 18 H 3.127812 3.127792 0.000000 19 H 1.093064 2.286415 3.683402 0.000000 20 H 2.286440 1.093054 3.683430 2.636696 0.000000 21 H 3.001912 3.001906 1.858766 3.935614 3.935624 22 O 2.371803 1.440129 2.065952 3.205072 2.037283 23 O 1.440148 2.371796 2.065948 2.037276 3.205100 21 22 23 21 H 0.000000 22 O 2.082092 0.000000 23 O 2.082094 2.321871 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): 1.9436779 1.1336775 1.0500720 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 385.5637098089 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.791925565775E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050405 0.002004170 -0.002941324 2 6 0.048573630 0.013044477 -0.026121458 3 6 0.048589076 -0.013049880 -0.026130697 4 6 0.001048079 -0.002004938 -0.002940374 5 1 -0.002055014 -0.000976934 0.003664345 6 1 0.001280516 0.000683903 -0.000712730 7 1 0.001281109 -0.000684161 -0.000713139 8 1 -0.002055750 0.000976903 0.003664820 9 6 0.000532798 -0.000203912 -0.001644778 10 1 -0.001507496 0.000559989 -0.002324470 11 1 -0.000706438 -0.000075074 0.001860728 12 6 0.000532046 0.000203325 -0.001644195 13 1 -0.001507208 -0.000560083 -0.002324149 14 1 -0.000706512 0.000074988 0.001860363 15 6 -0.006199389 0.000000154 -0.002915187 16 6 -0.039424961 -0.012223273 0.032787654 17 6 -0.039440798 0.012231025 0.032798300 18 1 -0.000545193 -0.000000030 -0.000424726 19 1 0.000762648 0.002771473 -0.000071842 20 1 0.000762976 -0.002771608 -0.000071624 21 1 -0.000139307 -0.000000062 -0.000171877 22 8 -0.005061858 -0.001836139 -0.002741931 23 8 -0.005063358 0.001835685 -0.002741707 ------------------------------------------------------------------- Cartesian Forces: Max 0.048589076 RMS 0.013309335 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 = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307991 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57700 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056092 -0.671977 -0.705227 2 6 0 -0.928394 -1.311178 0.035728 3 6 0 -0.928511 1.311188 0.035688 4 6 0 -2.056136 0.671879 -0.705259 5 1 0 -2.732292 -1.286802 -1.283281 6 1 0 -0.935282 -2.410590 0.011683 7 1 0 -0.935407 2.410590 0.011548 8 1 0 -2.732368 1.286628 -1.283360 9 6 0 -0.725508 0.770802 1.457094 10 1 0 -1.482245 1.160029 2.158332 11 1 0 0.251905 1.153137 1.818967 12 6 0 -0.725473 -0.770711 1.457128 13 1 0 -1.482234 -1.159940 2.158338 14 1 0 0.251935 -1.152988 1.819071 15 6 0 2.325812 0.000037 0.370111 16 6 0 0.457778 -0.768799 -0.861396 17 6 0 0.457783 0.768732 -0.861474 18 1 0 3.367259 0.000034 0.018419 19 1 0 0.463303 -1.307152 -1.815210 20 1 0 0.463245 1.307026 -1.815312 21 1 0 2.195662 0.000089 1.461155 22 8 0 1.671683 1.160468 -0.186191 23 8 0 1.671711 -1.160452 -0.186088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493082 0.000000 3 C 2.398611 2.622366 0.000000 4 C 1.343855 2.398620 1.493069 0.000000 5 H 1.081390 2.234822 3.426785 2.151215 0.000000 6 H 2.189281 1.099696 3.721861 3.357370 2.483762 7 H 3.357368 3.721853 1.099689 2.189284 4.309999 8 H 2.151213 3.426793 2.234813 1.081391 2.573429 9 C 2.920222 2.529048 1.534153 2.540891 3.971218 10 H 3.447537 3.304400 2.198884 2.961046 4.403896 11 H 3.876783 3.262805 2.144399 3.454038 4.947998 12 C 2.540881 1.534164 2.529035 2.920213 3.435625 13 H 2.960984 2.198882 3.304350 3.447479 3.663807 14 H 3.454046 2.144414 3.262832 3.876799 4.306751 15 C 4.561692 3.524338 3.524425 4.561717 5.474859 16 C 2.520576 1.737953 2.655730 2.901671 3.259273 17 C 2.901659 2.655652 1.738094 2.520630 3.818340 18 H 5.512531 4.491349 4.491444 5.512559 6.368273 19 H 2.825395 2.315774 3.495521 3.390594 3.239628 20 H 3.390545 3.495426 2.315859 2.825405 4.149995 21 H 4.818951 3.675730 3.675785 4.818966 5.785564 22 O 4.186115 3.594257 2.613992 3.795364 5.156330 23 O 3.795343 2.613899 3.594349 4.186146 4.540379 6 7 8 9 10 6 H 0.000000 7 H 4.821180 0.000000 8 H 4.309997 2.483777 0.000000 9 C 3.500639 2.196034 3.435645 0.000000 10 H 4.201975 2.543937 3.663889 1.102671 0.000000 11 H 4.168434 2.501531 4.306755 1.110166 1.767057 12 C 2.196027 3.500635 3.971214 1.541512 2.189097 13 H 2.543897 4.201953 4.403841 2.189096 2.319969 14 H 2.501539 4.168453 4.948016 2.188010 2.910760 15 C 4.071158 4.071226 5.474894 3.329589 4.364013 16 C 2.323438 3.579317 3.818358 3.024224 4.074656 17 C 3.579263 2.323541 3.259335 2.603064 3.610547 18 H 4.931838 4.931913 6.368312 4.406201 5.426095 19 H 2.551695 4.372075 4.150044 4.054520 5.065685 20 H 4.372008 2.551764 3.239649 3.522685 4.426780 21 H 4.208937 4.208974 5.785587 3.021133 3.918994 22 O 4.425820 2.898072 4.540414 2.932362 3.929892 23 O 2.897994 4.425886 5.156366 3.489477 4.563812 11 12 13 14 15 11 H 0.000000 12 C 2.188010 0.000000 13 H 2.910797 1.102671 0.000000 14 H 2.306125 1.110164 1.767058 0.000000 15 C 2.780273 3.329564 4.364003 2.780273 0.000000 16 C 3.304628 2.603006 3.610461 2.715672 2.365855 17 C 2.715680 3.024218 4.074642 3.304649 2.365846 18 H 3.778499 4.406176 5.426084 3.778499 1.099227 19 H 4.393740 3.522662 4.426722 3.643684 3.154887 20 H 3.643670 4.054492 5.065639 4.393752 3.154908 21 H 2.288175 3.021122 3.919012 2.288180 1.098779 22 O 2.456926 3.489457 4.563804 3.374736 1.443592 23 O 3.374729 2.932328 3.929848 2.456926 1.443587 16 17 18 19 20 16 C 0.000000 17 C 1.537531 0.000000 18 H 3.135325 3.135309 0.000000 19 H 1.095269 2.284499 3.674765 0.000000 20 H 2.284520 1.095260 3.674792 2.614178 0.000000 21 H 3.000945 3.000940 1.858528 3.929950 3.929960 22 O 2.377296 1.443266 2.064813 3.194219 2.033675 23 O 1.443283 2.377293 2.064809 2.033668 3.194246 21 22 23 21 H 0.000000 22 O 2.082014 0.000000 23 O 2.082016 2.320921 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): 1.9502935 1.1385794 1.0534315 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 385.9441576528 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.873787245392E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001994640 0.001438952 -0.002100059 2 6 0.044396810 0.011815830 -0.024081041 3 6 0.044415076 -0.011822624 -0.024091974 4 6 0.001993043 -0.001439778 -0.002099198 5 1 -0.001868793 -0.000921499 0.003647081 6 1 0.001392035 0.000638504 -0.000750452 7 1 0.001392751 -0.000638861 -0.000750926 8 1 -0.001869407 0.000921516 0.003647598 9 6 0.000681491 -0.000214877 -0.002245352 10 1 -0.001559627 0.000515911 -0.002435815 11 1 -0.000767947 -0.000015276 0.001844209 12 6 0.000680516 0.000214188 -0.002244416 13 1 -0.001559278 -0.000515961 -0.002435323 14 1 -0.000767984 0.000015177 0.001843765 15 6 -0.006358269 0.000000270 -0.002862535 16 6 -0.035420159 -0.010060115 0.030327840 17 6 -0.035437314 0.010068812 0.030339632 18 1 -0.000565602 0.000000005 -0.000432274 19 1 0.000354387 0.002573067 0.000141541 20 1 0.000354523 -0.002573020 0.000141972 21 1 -0.000162979 -0.000000076 -0.000174008 22 8 -0.005658402 -0.001708638 -0.002615108 23 8 -0.005659509 0.001708492 -0.002615157 ------------------------------------------------------------------- Cartesian Forces: Max 0.044415076 RMS 0.012147271 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 = 0.001351437 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83470 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055126 -0.671482 -0.705879 2 6 0 -0.911784 -1.306807 0.026709 3 6 0 -0.911894 1.306814 0.026663 4 6 0 -2.055171 0.671384 -0.705911 5 1 0 -2.740755 -1.291085 -1.266387 6 1 0 -0.928562 -2.407792 0.008109 7 1 0 -0.928683 2.407790 0.007972 8 1 0 -2.740833 1.290911 -1.266464 9 6 0 -0.725226 0.770716 1.456097 10 1 0 -1.489718 1.162328 2.146794 11 1 0 0.248213 1.153226 1.827555 12 6 0 -0.725192 -0.770625 1.456131 13 1 0 -1.489706 -1.162240 2.146802 14 1 0 0.248243 -1.153077 1.827656 15 6 0 2.323282 0.000038 0.368999 16 6 0 0.444679 -0.772343 -0.849990 17 6 0 0.444677 0.772280 -0.850064 18 1 0 3.364563 0.000035 0.016378 19 1 0 0.464172 -1.295694 -1.814424 20 1 0 0.464115 1.295568 -1.814524 21 1 0 2.194833 0.000088 1.460339 22 8 0 1.669932 1.159989 -0.186940 23 8 0 1.669959 -1.159973 -0.186837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499184 0.000000 3 C 2.399428 2.613621 0.000000 4 C 1.342866 2.399438 1.499173 0.000000 5 H 1.080817 2.239973 3.430130 2.153009 0.000000 6 H 2.189451 1.101270 3.714689 3.355651 2.481012 7 H 3.355648 3.714683 1.101263 2.189454 4.311528 8 H 2.153007 3.430139 2.239967 1.080818 2.581997 9 C 2.919368 2.528647 1.538027 2.540255 3.965514 10 H 3.438065 3.305359 2.202205 2.949353 4.385674 11 H 3.879848 3.261963 2.147708 3.457774 4.947835 12 C 2.540245 1.538036 2.528634 2.919359 3.427168 13 H 2.949294 2.202201 3.305311 3.438008 3.637525 14 H 3.457781 2.147722 3.261987 3.879863 4.304215 15 C 4.558153 3.505804 3.505884 4.558178 5.475944 16 C 2.505986 1.701248 2.632813 2.890390 3.254147 17 C 2.890373 2.632740 1.701370 2.506033 3.818086 18 H 5.508686 4.471587 4.471673 5.508713 6.370823 19 H 2.822300 2.298511 3.472205 3.383089 3.251450 20 H 3.383039 3.472117 2.298586 2.822309 4.154807 21 H 4.817226 3.662560 3.662610 4.817241 5.784652 22 O 4.183257 3.577147 2.594803 3.792684 5.160148 23 O 3.792663 2.594718 3.577231 4.183288 4.542799 6 7 8 9 10 6 H 0.000000 7 H 4.815582 0.000000 8 H 4.311527 2.481027 0.000000 9 C 3.498703 2.195102 3.427187 0.000000 10 H 4.199360 2.537812 3.637602 1.102211 0.000000 11 H 4.168457 2.503976 4.304220 1.109901 1.767032 12 C 2.195095 3.498699 3.965510 1.541341 2.190394 13 H 2.537773 4.199340 4.385620 2.190393 2.324568 14 H 2.503983 4.168475 4.947852 2.187848 2.912638 15 C 4.062312 4.062375 5.475980 3.327031 4.364682 16 C 2.301482 3.568679 3.818109 3.011270 4.057778 17 C 3.568628 2.301572 3.254204 2.585934 3.588200 18 H 4.922257 4.922328 6.370864 4.403762 5.427121 19 H 2.549136 4.356256 4.154858 4.047348 5.054781 20 H 4.356193 2.549199 3.251474 3.519512 4.418965 21 H 4.202673 4.202707 5.784677 3.020039 3.924021 22 O 4.418062 2.889255 4.542836 2.930509 3.928066 23 O 2.889181 4.418124 5.160186 3.487650 4.563165 11 12 13 14 15 11 H 0.000000 12 C 2.187848 0.000000 13 H 2.912673 1.102211 0.000000 14 H 2.306304 1.109900 1.767033 0.000000 15 C 2.786241 3.327007 4.364671 2.786242 0.000000 16 C 3.303886 2.585884 3.588123 2.711703 2.368894 17 C 2.711708 3.011260 4.057759 3.303903 2.368888 18 H 3.784422 4.403737 5.427109 3.784421 1.099366 19 H 4.394071 3.519491 4.418910 3.651262 3.146831 20 H 3.651248 4.047319 5.054735 4.394080 3.146852 21 H 2.292139 3.020027 3.924037 2.292144 1.098874 22 O 2.465667 3.487631 4.563157 3.380838 1.442713 23 O 3.380832 2.930475 3.928022 2.465665 1.442709 16 17 18 19 20 16 C 0.000000 17 C 1.544623 0.000000 18 H 3.142114 3.142104 0.000000 19 H 1.097456 2.281861 3.666471 0.000000 20 H 2.281876 1.097448 3.666498 2.591262 0.000000 21 H 2.999552 2.999548 1.858303 3.924069 3.924077 22 O 2.382181 1.446133 2.063639 3.183228 2.030125 23 O 1.446147 2.382182 2.063636 2.030119 3.183254 21 22 23 21 H 0.000000 22 O 2.081927 0.000000 23 O 2.081928 2.319962 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): 1.9573041 1.1437976 1.0569592 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 386.3573077088 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.947542066926E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-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=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002802506 0.000992984 -0.001243694 2 6 0.039014474 0.010064841 -0.021170020 3 6 0.039034663 -0.010072702 -0.021182054 4 6 0.002801835 -0.000993883 -0.001242966 5 1 -0.001647665 -0.000839795 0.003552209 6 1 0.001443086 0.000552264 -0.000757539 7 1 0.001443901 -0.000552705 -0.000758061 8 1 -0.001648117 0.000839873 0.003552760 9 6 0.000716838 -0.000202573 -0.002732490 10 1 -0.001570632 0.000445045 -0.002471247 11 1 -0.000817198 0.000044948 0.001777710 12 6 0.000715588 0.000201758 -0.002731121 13 1 -0.001570224 -0.000445041 -0.002470558 14 1 -0.000817190 -0.000045057 0.001777197 15 6 -0.006388172 0.000000413 -0.002744552 16 6 -0.030300059 -0.007777086 0.026873222 17 6 -0.030317574 0.007786271 0.026885603 18 1 -0.000575218 0.000000046 -0.000430798 19 1 0.000031341 0.002328782 0.000264509 20 1 0.000031294 -0.002328534 0.000265118 21 1 -0.000187008 -0.000000090 -0.000172590 22 8 -0.006097896 -0.001516582 -0.002420146 23 8 -0.006098575 0.001516819 -0.002420492 ------------------------------------------------------------------- Cartesian Forces: Max 0.039034663 RMS 0.010631795 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 = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001563645 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09240 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053666 -0.671092 -0.706233 2 6 0 -0.895243 -1.302655 0.017765 3 6 0 -0.895343 1.302658 0.017714 4 6 0 -2.053711 0.670994 -0.706264 5 1 0 -2.749320 -1.295558 -1.247559 6 1 0 -0.920663 -2.405117 0.004016 7 1 0 -0.920780 2.405113 0.003877 8 1 0 -2.749400 1.295385 -1.247632 9 6 0 -0.724916 0.770627 1.454745 10 1 0 -1.498358 1.164541 2.133471 11 1 0 0.243716 1.153660 1.837028 12 6 0 -0.724882 -0.770537 1.454780 13 1 0 -1.498344 -1.164452 2.133484 14 1 0 0.243746 -1.153511 1.837126 15 6 0 2.320367 0.000038 0.367779 16 6 0 0.432069 -0.775389 -0.838573 17 6 0 0.432059 0.775331 -0.838641 18 1 0 3.361416 0.000035 0.014046 19 1 0 0.463676 -1.283845 -1.813072 20 1 0 0.463618 1.283722 -1.813169 21 1 0 2.193737 0.000088 1.459412 22 8 0 1.667782 1.159512 -0.187728 23 8 0 1.667809 -1.159496 -0.187625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504987 0.000000 3 C 2.400312 2.605313 0.000000 4 C 1.342086 2.400323 1.504978 0.000000 5 H 1.080244 2.244704 3.433493 2.155040 0.000000 6 H 2.189747 1.102841 3.707887 3.354214 2.478215 7 H 3.354210 3.707882 1.102835 2.189749 4.313307 8 H 2.155039 3.433502 2.244701 1.080244 2.590943 9 C 2.917869 2.528325 1.541805 2.538815 3.958508 10 H 3.426636 3.305603 2.204344 2.935319 4.364442 11 H 3.882764 3.261967 2.151642 3.461137 4.946879 12 C 2.538806 1.541813 2.528311 2.917860 3.417109 13 H 2.935264 2.204336 3.305560 3.426581 3.607434 14 H 3.461142 2.151655 3.261986 3.882777 4.300454 15 C 4.553688 3.487071 3.487141 4.553713 5.476277 16 C 2.491440 1.665257 2.610274 2.878999 3.249474 17 C 2.878976 2.610209 1.665357 2.491478 3.817980 18 H 5.503847 4.451535 4.451611 5.503874 6.372700 19 H 2.817370 2.280127 3.448001 3.373968 3.262406 20 H 3.373918 3.447922 2.280190 2.817378 4.158795 21 H 4.814658 3.649286 3.649329 4.814674 5.782751 22 O 4.179609 3.559999 2.575326 3.789068 5.163468 23 O 3.789046 2.575251 3.560073 4.179640 4.544558 6 7 8 9 10 6 H 0.000000 7 H 4.810230 0.000000 8 H 4.313307 2.478230 0.000000 9 C 3.496897 2.194294 3.417127 0.000000 10 H 4.196519 2.531361 3.607504 1.101839 0.000000 11 H 4.169006 2.506517 4.300460 1.109550 1.767150 12 C 2.194288 3.496892 3.958503 1.541165 2.191669 13 H 2.531323 4.196499 4.364388 2.191668 2.328993 14 H 2.506524 4.169020 4.946893 2.187883 2.914809 15 C 4.052329 4.052387 5.476314 3.324011 4.365363 16 C 2.279442 3.557459 3.818008 2.998015 4.040164 17 C 3.557412 2.279517 3.249525 2.568703 3.565311 18 H 4.911320 4.911385 6.372742 4.400856 5.428208 19 H 2.544692 4.338944 4.158847 4.038842 5.041763 20 H 4.338886 2.544745 3.262431 3.514988 4.409027 21 H 4.195555 4.195586 5.782775 3.018657 3.929615 22 O 4.409467 2.879042 4.544596 2.928131 3.925867 23 O 2.878974 4.409524 5.163506 3.485383 4.562154 11 12 13 14 15 11 H 0.000000 12 C 2.187883 0.000000 13 H 2.914841 1.101839 0.000000 14 H 2.307171 1.109548 1.767151 0.000000 15 C 2.793209 3.323988 4.365352 2.793208 0.000000 16 C 3.303869 2.568663 3.565247 2.708839 2.371126 17 C 2.708839 2.998000 4.040141 3.303880 2.371125 18 H 3.791328 4.400833 5.428196 3.791327 1.099505 19 H 4.394661 3.514971 4.408977 3.659140 3.138752 20 H 3.659127 4.038812 5.041717 4.394667 3.138772 21 H 2.296934 3.018646 3.929629 2.296938 1.098953 22 O 2.475406 3.485364 4.562147 3.387918 1.441817 23 O 3.387913 2.928098 3.925824 2.475401 1.441813 16 17 18 19 20 16 C 0.000000 17 C 1.550720 0.000000 18 H 3.147906 3.147902 0.000000 19 H 1.099625 2.278316 3.658361 0.000000 20 H 2.278326 1.099619 3.658387 2.567567 0.000000 21 H 2.997595 2.997592 1.858106 3.918003 3.918011 22 O 2.386300 1.448548 2.062401 3.172004 2.026696 23 O 1.448559 2.386306 2.062399 2.026691 3.172031 21 22 23 21 H 0.000000 22 O 2.081817 0.000000 23 O 2.081818 2.319008 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): 1.9647069 1.1493992 1.0606868 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 386.8059417321 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.101097323843 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.003428923 0.000631519 -0.000358477 2 6 0.032370897 0.007779112 -0.017386200 3 6 0.032391447 -0.007787437 -0.017398311 4 6 0.003429332 -0.000632501 -0.000357940 5 1 -0.001390844 -0.000724331 0.003358279 6 1 0.001421839 0.000424384 -0.000727081 7 1 0.001422717 -0.000424872 -0.000727621 8 1 -0.001391095 0.000724481 0.003358846 9 6 0.000605369 -0.000160610 -0.003056750 10 1 -0.001530112 0.000344271 -0.002408540 11 1 -0.000849753 0.000101229 0.001654159 12 6 0.000603829 0.000159648 -0.003054926 13 1 -0.001529661 -0.000344209 -0.002407648 14 1 -0.000849695 -0.000101343 0.001653600 15 6 -0.006242881 0.000000582 -0.002545382 16 6 -0.024054307 -0.005392036 0.022333141 17 6 -0.024070649 0.005400984 0.022345135 18 1 -0.000569210 0.000000089 -0.000416429 19 1 -0.000191449 0.002034073 0.000295291 20 1 -0.000191636 -0.002033628 0.000296008 21 1 -0.000210739 -0.000000099 -0.000166327 22 8 -0.006301038 -0.001243629 -0.002141077 23 8 -0.006301286 0.001244324 -0.002141750 ------------------------------------------------------------------- Cartesian Forces: Max 0.032391447 RMS 0.008751142 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 = 0.002058297 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35007 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051547 -0.670794 -0.706142 2 6 0 -0.878800 -1.298940 0.009026 3 6 0 -0.878889 1.298938 0.008968 4 6 0 -2.051592 0.670695 -0.706173 5 1 0 -2.758185 -1.300254 -1.225915 6 1 0 -0.911260 -2.402783 -0.000720 7 1 0 -0.911370 2.402776 -0.000863 8 1 0 -2.758266 1.300082 -1.225985 9 6 0 -0.724648 0.770551 1.452933 10 1 0 -1.508684 1.166511 2.117780 11 1 0 0.238007 1.154570 1.847777 12 6 0 -0.724615 -0.770461 1.452969 13 1 0 -1.508666 -1.166422 2.117799 14 1 0 0.238038 -1.154423 1.847871 15 6 0 2.316885 0.000038 0.366404 16 6 0 0.420244 -0.777810 -0.827286 17 6 0 0.420226 0.777756 -0.827348 18 1 0 3.357613 0.000036 0.011301 19 1 0 0.461917 -1.271309 -1.811480 20 1 0 0.461857 1.271189 -1.811571 21 1 0 2.192211 0.000087 1.458324 22 8 0 1.665086 1.159060 -0.188565 23 8 0 1.665114 -1.159043 -0.188463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510420 0.000000 3 C 2.401324 2.597878 0.000000 4 C 1.341489 2.401335 1.510413 0.000000 5 H 1.079685 2.248815 3.436931 2.157324 0.000000 6 H 2.190357 1.104364 3.701876 3.353250 2.475441 7 H 3.353245 3.701872 1.104359 2.190359 4.315543 8 H 2.157323 3.436941 2.248815 1.079686 2.600337 9 C 2.915432 2.528126 1.545322 2.536235 3.949650 10 H 3.412466 3.304852 2.204828 2.918097 4.338949 11 H 3.885424 3.263124 2.156273 3.463965 4.944786 12 C 2.536227 1.545327 2.528113 2.915423 3.404777 13 H 2.918049 2.204817 3.304813 3.412416 3.572063 14 H 3.463969 2.156285 3.263138 3.885434 4.294971 15 C 4.547919 3.468064 3.468122 4.547943 5.475635 16 C 2.477071 1.630494 2.588426 2.867544 3.245653 17 C 2.867516 2.588369 1.630568 2.477100 3.818282 18 H 5.497613 4.431088 4.431151 5.497640 6.373731 19 H 2.810675 2.261090 3.423151 3.363155 3.273039 20 H 3.363105 3.423083 2.261135 2.810681 4.162209 21 H 4.810871 3.635800 3.635835 4.810886 5.779485 22 O 4.174879 3.542903 2.555464 3.784193 5.166203 23 O 3.784171 2.555401 3.542965 4.174909 4.545528 6 7 8 9 10 6 H 0.000000 7 H 4.805559 0.000000 8 H 4.315544 2.475456 0.000000 9 C 3.495423 2.193751 3.404792 0.000000 10 H 4.193425 2.524635 3.572122 1.101598 0.000000 11 H 4.170434 2.509293 4.294978 1.109088 1.767477 12 C 2.193746 3.495416 3.949643 1.541012 2.192852 13 H 2.524600 4.193406 4.338898 2.192850 2.332932 14 H 2.509298 4.170445 4.944797 2.188210 2.917297 15 C 4.040947 4.040998 5.475671 3.320415 4.366114 16 C 2.257577 3.545743 3.818314 2.984560 4.021761 17 C 3.545702 2.257634 3.245697 2.551562 3.541977 18 H 4.898669 4.898727 6.373772 4.397368 5.429435 19 H 2.538642 4.320087 4.162264 4.029084 5.026462 20 H 4.320036 2.538682 3.273063 3.509334 4.397021 21 H 4.187377 4.187404 5.779509 3.016903 3.935994 22 O 4.399951 2.867087 4.545566 2.925113 3.923277 23 O 2.867027 4.400002 5.166240 3.482596 4.560696 11 12 13 14 15 11 H 0.000000 12 C 2.188209 0.000000 13 H 2.917325 1.101599 0.000000 14 H 2.308993 1.109087 1.767478 0.000000 15 C 2.801632 3.320394 4.366103 2.801630 0.000000 16 C 3.305036 2.551533 3.541926 2.707675 2.372170 17 C 2.707671 2.984540 4.021733 3.305042 2.372173 18 H 3.799675 4.397347 5.429422 3.799673 1.099642 19 H 4.396042 3.509321 4.396980 3.668056 3.130560 20 H 3.668043 4.029054 5.026416 4.396044 3.130580 21 H 2.302915 3.016893 3.936006 2.302918 1.099014 22 O 2.486617 3.482579 4.560689 3.396431 1.440890 23 O 3.396427 2.925081 3.923236 2.486609 1.440886 16 17 18 19 20 16 C 0.000000 17 C 1.555566 0.000000 18 H 3.152207 3.152210 0.000000 19 H 1.101778 2.273527 3.650192 0.000000 20 H 2.273531 1.101774 3.650219 2.542498 0.000000 21 H 2.994829 2.994828 1.857965 3.911775 3.911782 22 O 2.389364 1.450211 2.061051 3.160405 2.023482 23 O 1.450219 2.389375 2.061049 2.023479 3.160433 21 22 23 21 H 0.000000 22 O 2.081663 0.000000 23 O 2.081663 2.318103 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): 1.9724933 1.1555031 1.0646667 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 387.2945743459 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.106186190381 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-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=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003795671 0.000327524 0.000573010 2 6 0.024503640 0.005000916 -0.012803638 3 6 0.024522196 -0.005008745 -0.012814302 4 6 0.003797223 -0.000328574 0.000573287 5 1 -0.001093684 -0.000561925 0.003029237 6 1 0.001311716 0.000258172 -0.000649895 7 1 0.001312590 -0.000258645 -0.000650412 8 1 -0.001093696 0.000562143 0.003029782 9 6 0.000298637 -0.000079744 -0.003147456 10 1 -0.001419596 0.000209708 -0.002213362 11 1 -0.000858225 0.000146735 0.001460313 12 6 0.000296865 0.000078623 -0.003145251 13 1 -0.001419138 -0.000209601 -0.002212302 14 1 -0.000858112 -0.000146851 0.001459750 15 6 -0.005839703 0.000000765 -0.002233858 16 6 -0.016794447 -0.002991240 0.016649394 17 6 -0.016807459 0.002998904 0.016659533 18 1 -0.000538980 0.000000126 -0.000381830 19 1 -0.000299990 0.001674425 0.000236615 20 1 -0.000300224 -0.001673838 0.000237324 21 1 -0.000232569 -0.000000099 -0.000152716 22 8 -0.006141412 -0.000864611 -0.001751094 23 8 -0.006141302 0.000865830 -0.001752129 ------------------------------------------------------------------- Cartesian Forces: Max 0.024522196 RMS 0.006528621 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003134074 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60764 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048428 -0.670596 -0.705222 2 6 0 -0.862565 -1.296130 0.000744 3 6 0 -0.862640 1.296122 0.000678 4 6 0 -2.048471 0.670496 -0.705253 5 1 0 -2.767690 -1.305109 -1.199885 6 1 0 -0.899718 -2.401230 -0.006311 7 1 0 -0.899820 2.401218 -0.006458 8 1 0 -2.767770 1.304939 -1.199950 9 6 0 -0.724628 0.770523 1.450451 10 1 0 -1.521724 1.167847 2.098722 11 1 0 0.230240 1.156218 1.860544 12 6 0 -0.724597 -0.770435 1.450489 13 1 0 -1.521701 -1.167757 2.098752 14 1 0 0.230272 -1.156071 1.860633 15 6 0 2.312501 0.000039 0.364803 16 6 0 0.409847 -0.779344 -0.816558 17 6 0 0.409820 0.779295 -0.816613 18 1 0 3.352774 0.000037 0.007956 19 1 0 0.459043 -1.257693 -1.810212 20 1 0 0.458981 1.257579 -1.810297 21 1 0 2.189889 0.000086 1.456989 22 8 0 1.661583 1.158701 -0.189453 23 8 0 1.661611 -1.158684 -0.189351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515240 0.000000 3 C 2.402576 2.592252 0.000000 4 C 1.341092 2.402586 1.515237 0.000000 5 H 1.079183 2.251909 3.440490 2.159850 0.000000 6 H 2.191599 1.105747 3.697545 3.353156 2.472938 7 H 3.353150 3.697543 1.105744 2.191600 4.318572 8 H 2.159849 3.440499 2.251912 1.079183 2.610048 9 C 2.911391 2.528188 1.548271 2.531723 3.937846 10 H 3.394023 3.302603 2.202869 2.896048 4.306826 11 H 3.887510 3.266051 2.161726 3.465799 4.940844 12 C 2.531716 1.548274 2.528174 2.911382 3.388892 13 H 2.896011 2.202857 3.302571 3.393980 3.528790 14 H 3.465801 2.161735 3.266059 3.887517 4.286812 15 C 4.540090 3.448716 3.448760 4.540112 5.473574 16 C 2.463197 1.598150 2.568007 2.856178 3.243473 17 C 2.856148 2.567961 1.598196 2.463216 3.819452 18 H 5.489203 4.410122 4.410170 5.489228 6.373568 19 H 2.802338 2.242250 3.398256 3.350593 3.284289 20 H 3.350545 3.398203 2.242275 2.802339 4.165498 21 H 4.805030 3.621920 3.621945 4.805043 5.774090 22 O 4.168517 3.526144 2.535101 3.777419 5.168152 23 O 3.777399 2.535053 3.526192 4.168544 4.545473 6 7 8 9 10 6 H 0.000000 7 H 4.802449 0.000000 8 H 4.318575 2.472951 0.000000 9 C 3.494686 2.193728 3.388902 0.000000 10 H 4.190032 2.517886 3.528833 1.101582 0.000000 11 H 4.173415 2.512521 4.286818 1.108472 1.768118 12 C 2.193724 3.494679 3.937838 1.540958 2.193754 13 H 2.517858 4.190015 4.306779 2.193752 2.335604 14 H 2.512524 4.173422 4.940850 2.189029 2.920064 15 C 4.027676 4.027718 5.473608 3.316087 4.367097 16 C 2.236511 3.533761 3.819487 2.971271 4.002671 17 C 3.533727 2.236547 3.243506 2.535079 3.518666 18 H 4.883644 4.883691 6.373607 4.393136 5.431004 19 H 2.531396 4.299729 4.165552 4.018291 5.008637 20 H 4.299688 2.531420 3.284310 3.502946 4.383112 21 H 4.177708 4.177729 5.774111 3.014635 3.943546 22 O 4.389410 2.852740 4.545510 2.921296 3.920366 23 O 2.852689 4.389451 5.168188 3.479214 4.558689 11 12 13 14 15 11 H 0.000000 12 C 2.189029 0.000000 13 H 2.920086 1.101583 0.000000 14 H 2.312289 1.108471 1.768119 0.000000 15 C 2.812437 3.316068 4.367085 2.812433 0.000000 16 C 3.308403 2.535063 3.518633 2.709525 2.371317 17 C 2.709518 2.971248 4.002641 3.308402 2.371324 18 H 3.810387 4.393117 5.430992 3.810383 1.099775 19 H 4.399292 3.502940 4.383084 3.679370 3.122161 20 H 3.679357 4.018261 5.008594 4.399289 3.122180 21 H 2.310784 3.014627 3.943554 2.310785 1.099047 22 O 2.500247 3.479199 4.558682 3.407297 1.439928 23 O 3.407296 2.921267 3.920328 2.500235 1.439925 16 17 18 19 20 16 C 0.000000 17 C 1.558639 0.000000 18 H 3.154057 3.154066 0.000000 19 H 1.103896 2.266933 3.641607 0.000000 20 H 2.266933 1.103893 3.641633 2.515272 0.000000 21 H 2.990832 2.990832 1.857955 3.905438 3.905444 22 O 2.390841 1.450582 2.059514 3.148321 2.020684 23 O 1.450586 2.390857 2.059513 2.020684 3.148350 21 22 23 21 H 0.000000 22 O 2.081410 0.000000 23 O 2.081409 2.317385 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): 1.9805666 1.1623117 1.0689705 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 387.8274895187 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.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) = -0.109837361892 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003748434 0.000064559 0.001553185 2 6 0.015764444 0.001947440 -0.007727875 3 6 0.015778082 -0.001953472 -0.007735278 4 6 0.003750976 -0.000065600 0.001553145 5 1 -0.000745681 -0.000332768 0.002504997 6 1 0.001088547 0.000069720 -0.000513834 7 1 0.001089308 -0.000070092 -0.000514254 8 1 -0.000745445 0.000333028 0.002505446 9 6 -0.000266629 0.000048253 -0.002887664 10 1 -0.001204192 0.000042002 -0.001833823 11 1 -0.000828496 0.000167441 0.001172105 12 6 -0.000268424 -0.000049505 -0.002885351 13 1 -0.001203799 -0.000041894 -0.001832721 14 1 -0.000828334 -0.000167555 0.001171612 15 6 -0.005027885 0.000000909 -0.001751829 16 6 -0.009010749 -0.000843612 0.009934111 17 6 -0.009018012 0.000848715 0.009940606 18 1 -0.000468426 0.000000146 -0.000312316 19 1 -0.000280217 0.001222200 0.000102607 20 1 -0.000280366 -0.001221605 0.000103144 21 1 -0.000247589 -0.000000082 -0.000126811 22 8 -0.005397919 -0.000350569 -0.001208903 23 8 -0.005397628 0.000352340 -0.001210301 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778082 RMS 0.004099831 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 = 0.000006127 at pt 28 Maximum DWI gradient std dev = 0.005673102 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86486 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043639 -0.670551 -0.702280 2 6 0 -0.847004 -1.295369 -0.006477 3 6 0 -0.847065 1.295355 -0.006550 4 6 0 -2.043678 0.670450 -0.702311 5 1 0 -2.778250 -1.309447 -1.167089 6 1 0 -0.884998 -2.401490 -0.012970 7 1 0 -0.885089 2.401474 -0.013123 8 1 0 -2.778325 1.309282 -1.167149 9 6 0 -0.725591 0.770660 1.446937 10 1 0 -1.539468 1.167453 2.075041 11 1 0 0.218550 1.159066 1.876580 12 6 0 -0.725562 -0.770573 1.446978 13 1 0 -1.539439 -1.167361 2.075086 14 1 0 0.218584 -1.158920 1.876662 15 6 0 2.306632 0.000040 0.362939 16 6 0 0.402489 -0.779576 -0.807994 17 6 0 0.402457 0.779533 -0.808043 18 1 0 3.346286 0.000039 0.003936 19 1 0 0.455671 -1.243093 -1.810589 20 1 0 0.455609 1.242986 -1.810668 21 1 0 2.185858 0.000085 1.455323 22 8 0 1.656891 1.158698 -0.190294 23 8 0 1.656919 -1.158678 -0.190194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518708 0.000000 3 C 2.404291 2.590724 0.000000 4 C 1.341001 2.404299 1.518707 0.000000 5 H 1.078837 2.253203 3.444027 2.162315 0.000000 6 H 2.194026 1.106793 3.697046 3.354780 2.471629 7 H 3.354774 3.697045 1.106791 2.194026 4.322803 8 H 2.162315 3.444033 2.253208 1.078836 2.618729 9 C 2.904044 2.528958 1.550060 2.523224 3.920891 10 H 3.368377 3.298139 2.197453 2.866169 4.263921 11 H 3.887868 3.271935 2.168015 3.465126 4.933385 12 C 2.523220 1.550061 2.528946 2.904035 3.367084 13 H 2.866147 2.197443 3.298115 3.368343 3.473692 14 H 3.465126 2.168020 3.271936 3.887869 4.274118 15 C 4.528714 3.429283 3.429311 4.528731 5.469165 16 C 2.450837 1.571530 2.551282 2.845606 3.244505 17 C 2.845578 2.551250 1.571550 2.450847 3.822256 18 H 5.477200 4.388835 4.388866 5.477220 6.371498 19 H 2.793332 2.225874 3.375707 3.337165 3.297990 20 H 3.337122 3.375670 2.225880 2.793329 4.169766 21 H 4.795169 3.607397 3.607411 4.795179 5.764918 22 O 4.159592 3.510801 2.514405 3.767593 5.168785 23 O 3.767576 2.514373 3.510832 4.159614 4.543983 6 7 8 9 10 6 H 0.000000 7 H 4.802964 0.000000 8 H 4.322806 2.471639 0.000000 9 C 3.495608 2.194713 3.367087 0.000000 10 H 4.186345 2.512259 3.473712 1.101978 0.000000 11 H 4.179208 2.516461 4.274121 1.107635 1.769205 12 C 2.194711 3.495601 3.920879 1.541234 2.193822 13 H 2.512239 4.186331 4.263881 2.193820 2.334814 14 H 2.516462 4.179209 4.933383 2.190756 2.922690 15 C 4.011877 4.011907 5.469194 3.311085 4.368825 16 C 2.218173 3.522606 3.822290 2.959816 3.984221 17 C 3.522582 2.218190 3.244528 2.521409 3.497675 18 H 4.865325 4.865358 6.371532 4.388198 5.433500 19 H 2.524027 4.279180 4.169816 4.007749 4.988931 20 H 4.279153 2.524031 3.298006 3.497186 4.368612 21 H 4.165765 4.165779 5.764934 3.011708 3.952828 22 O 4.378080 2.835057 4.544014 2.916730 3.917720 23 O 2.835019 4.378109 5.168816 3.475470 4.556212 11 12 13 14 15 11 H 0.000000 12 C 2.190756 0.000000 13 H 2.922703 1.101979 0.000000 14 H 2.317986 1.107634 1.769205 0.000000 15 C 2.827461 3.311070 4.368814 2.827453 0.000000 16 C 3.316490 2.521404 3.497658 2.717555 2.367414 17 C 2.717548 2.959793 3.984192 3.316482 2.367424 18 H 3.825293 4.388183 5.433488 3.825285 1.099892 19 H 4.407018 3.497188 4.368600 3.695824 3.113786 20 H 3.695813 4.007722 4.988895 4.407010 3.113803 21 H 2.321851 3.011701 3.952831 2.321850 1.099039 22 O 2.518093 3.475460 4.556207 3.422336 1.438999 23 O 3.422337 2.916705 3.917687 2.518075 1.438997 16 17 18 19 20 16 C 0.000000 17 C 1.559109 0.000000 18 H 3.151661 3.151674 0.000000 19 H 1.105835 2.258084 3.632290 0.000000 20 H 2.258082 1.105835 3.632316 2.486079 0.000000 21 H 2.985110 2.985110 1.858256 3.899387 3.899392 22 O 2.389976 1.448788 2.057734 3.136381 2.018860 23 O 1.448789 2.389995 2.057735 2.018862 3.136411 21 22 23 21 H 0.000000 22 O 2.080923 0.000000 23 O 2.080921 2.317375 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): 1.9882641 1.1700241 1.0735636 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 388.3872373653 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112019115704 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 0.002976828 -0.000140083 0.002442410 2 6 0.007488779 -0.000610590 -0.003137179 3 6 0.007495528 0.000607448 -0.003140324 4 6 0.002979704 0.000139285 0.002442012 5 1 -0.000341178 -0.000034460 0.001713309 6 1 0.000731686 -0.000083789 -0.000313131 7 1 0.000732182 0.000083594 -0.000313363 8 1 -0.000340773 0.000034686 0.001713538 9 6 -0.001078528 0.000199271 -0.002098074 10 1 -0.000827688 -0.000121811 -0.001225060 11 1 -0.000730795 0.000130837 0.000758577 12 6 -0.001079884 -0.000200526 -0.002096271 13 1 -0.000827492 0.000121829 -0.001224192 14 1 -0.000730604 -0.000130955 0.000758273 15 6 -0.003576894 0.000000880 -0.001014902 16 6 -0.002292039 0.000381514 0.003050220 17 6 -0.002292804 -0.000379756 0.003052043 18 1 -0.000330549 0.000000122 -0.000181083 19 1 -0.000132203 0.000653974 -0.000055573 20 1 -0.000132132 -0.000653623 -0.000055379 21 1 -0.000239906 -0.000000037 -0.000079834 22 8 -0.003725692 0.000253977 -0.000497179 23 8 -0.003725544 -0.000251787 -0.000498837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007495528 RMS 0.001942629 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 = 0.000004010 at pt 33 Maximum DWI gradient std dev = 0.012341038 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25549 NET REACTION COORDINATE UP TO THIS POINT = 4.12035 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037177 -0.670735 -0.694491 2 6 0 -0.833726 -1.298265 -0.011608 3 6 0 -0.833775 1.298246 -0.011686 4 6 0 -2.037209 0.670632 -0.694524 5 1 0 -2.788722 -1.310642 -1.129506 6 1 0 -0.867635 -2.404892 -0.019830 7 1 0 -0.867716 2.404871 -0.019987 8 1 0 -2.788786 1.310483 -1.129565 9 6 0 -0.729669 0.771159 1.442507 10 1 0 -1.562684 1.163906 2.049131 11 1 0 0.201021 1.162762 1.895324 12 6 0 -0.729643 -0.771076 1.442552 13 1 0 -1.562650 -1.163814 2.049193 14 1 0 0.201057 -1.162620 1.895399 15 6 0 2.299376 0.000042 0.361486 16 6 0 0.400984 -0.778827 -0.806486 17 6 0 0.400953 0.778785 -0.806534 18 1 0 3.338672 0.000042 0.001269 19 1 0 0.454666 -1.231877 -1.815062 20 1 0 0.454609 1.231774 -1.815139 21 1 0 2.178522 0.000085 1.453828 22 8 0 1.651653 1.159665 -0.190620 23 8 0 1.651681 -1.159641 -0.190524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519348 0.000000 3 C 2.406510 2.596511 0.000000 4 C 1.341368 2.406513 1.519349 0.000000 5 H 1.078674 2.252079 3.446395 2.163199 0.000000 6 H 2.197794 1.107177 3.703302 3.358864 2.473730 7 H 3.358861 3.703301 1.107177 2.197794 4.327393 8 H 2.163199 3.446398 2.252082 1.078674 2.621125 9 C 2.890571 2.531362 1.550269 2.507323 3.897287 10 H 3.334444 3.292463 2.190051 2.827744 4.210735 11 H 3.883090 3.280815 2.173901 3.458204 4.919948 12 C 2.507323 1.550271 2.531352 2.890561 3.338626 13 H 2.827738 2.190047 3.292449 3.334424 3.410123 14 H 3.458204 2.173902 3.280809 3.883085 4.255672 15 C 4.513394 3.411910 3.411924 4.513404 5.461657 16 C 2.443124 1.557612 2.543731 2.838706 3.249830 17 C 2.838687 2.543713 1.557619 2.443129 3.826754 18 H 5.462031 4.369745 4.369761 5.462043 6.367221 19 H 2.789237 2.217387 3.363594 3.329353 3.315985 20 H 3.329323 3.363574 2.217385 2.789232 4.177699 21 H 4.778849 3.592611 3.592615 4.778853 5.750229 22 O 4.148701 3.500082 2.495710 3.755099 5.167287 23 O 3.755088 2.495691 3.500097 4.148714 4.541109 6 7 8 9 10 6 H 0.000000 7 H 4.809763 0.000000 8 H 4.327395 2.473734 0.000000 9 C 3.499252 2.197034 3.338621 0.000000 10 H 4.183302 2.510821 3.410120 1.102795 0.000000 11 H 4.187839 2.520605 4.255670 1.106608 1.770400 12 C 2.197033 3.499246 3.897274 1.542236 2.192271 13 H 2.510811 4.183294 4.210708 2.192270 2.327721 14 H 2.520604 4.187836 4.919940 2.193369 2.923550 15 C 3.994880 3.994896 5.461674 3.307317 4.372441 16 C 2.207331 3.516263 3.826777 2.956147 3.973003 17 C 3.516251 2.207336 3.249844 2.517251 3.486978 18 H 4.845325 4.845343 6.367243 4.384426 5.437979 19 H 2.519385 4.265785 4.177736 4.003319 4.974079 20 H 4.265771 2.519379 3.315994 3.496704 4.359663 21 H 4.151464 4.151468 5.750236 3.008698 3.963016 22 O 4.368300 2.815470 4.541130 2.913544 3.917712 23 O 2.815446 4.368316 5.167306 3.473558 4.554895 11 12 13 14 15 11 H 0.000000 12 C 2.193369 0.000000 13 H 2.923554 1.102795 0.000000 14 H 2.325382 1.106607 1.770400 0.000000 15 C 2.847397 3.307308 4.372432 2.847388 0.000000 16 C 3.333096 2.517250 3.486972 2.736321 2.361078 17 C 2.736320 2.956130 3.972984 3.333085 2.361085 18 H 3.845024 4.384416 5.437969 3.845015 1.099951 19 H 4.423301 3.496709 4.359663 3.719763 3.107723 20 H 3.719759 4.003300 4.974056 4.423291 3.107736 21 H 2.336075 3.008694 3.963015 2.336072 1.099008 22 O 2.540768 3.473555 4.554894 3.442196 1.438434 23 O 3.442198 2.913524 3.917687 2.540746 1.438433 16 17 18 19 20 16 C 0.000000 17 C 1.557611 0.000000 18 H 3.144696 3.144706 0.000000 19 H 1.106960 2.250061 3.624110 0.000000 20 H 2.250060 1.106961 3.624130 2.463651 0.000000 21 H 2.979156 2.979155 1.858999 3.895517 3.895521 22 O 2.387721 1.445223 2.056108 3.129067 2.019201 23 O 1.445224 2.387736 2.056110 2.019204 3.129093 21 22 23 21 H 0.000000 22 O 2.080007 0.000000 23 O 2.080005 2.319306 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): 1.9929222 1.1775516 1.0774611 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 388.8279134760 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072342533 A.U. after 10 cycles NFock= 9 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=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352158 -0.000174671 0.002465719 2 6 0.002628658 -0.001048116 -0.000906527 3 6 0.002630907 0.001047136 -0.000907407 4 6 0.001354096 0.000174425 0.002464998 5 1 -0.000023281 0.000148724 0.000820324 6 1 0.000340178 -0.000082331 -0.000120164 7 1 0.000340382 0.000082266 -0.000120212 8 1 -0.000022978 -0.000148574 0.000820247 9 6 -0.001479030 0.000221296 -0.000926462 10 1 -0.000350252 -0.000134364 -0.000572304 11 1 -0.000518989 0.000021129 0.000306698 12 6 -0.001479618 -0.000222312 -0.000925704 13 1 -0.000350295 0.000134269 -0.000571923 14 1 -0.000518836 -0.000021253 0.000306637 15 6 -0.001693714 0.000000560 -0.000131771 16 6 0.000413229 0.000180507 -0.000908261 17 6 0.000414618 -0.000180603 -0.000908832 18 1 -0.000138774 0.000000050 0.000000540 19 1 0.000031599 0.000139786 -0.000114627 20 1 0.000031790 -0.000139797 -0.000114678 21 1 -0.000184089 -0.000000001 -0.000015036 22 8 -0.001388838 0.000460935 0.000030092 23 8 -0.001388921 -0.000459060 0.000028652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630907 RMS 0.000871598 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 = 0.000000697 at pt 31 Maximum DWI gradient std dev = 0.025693161 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25139 NET REACTION COORDINATE UP TO THIS POINT = 4.37173 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032991 -0.670972 -0.681915 2 6 0 -0.823383 -1.301794 -0.015735 3 6 0 -0.823423 1.301771 -0.015818 4 6 0 -2.033015 0.670870 -0.681953 5 1 0 -2.797697 -1.308910 -1.095872 6 1 0 -0.851854 -2.408531 -0.025726 7 1 0 -0.851925 2.408507 -0.025885 8 1 0 -2.797745 1.308757 -1.095943 9 6 0 -0.737240 0.771754 1.438566 10 1 0 -1.585194 1.160709 2.027715 11 1 0 0.181756 1.164713 1.911299 12 6 0 -0.737216 -0.771677 1.438614 13 1 0 -1.585158 -1.160621 2.027787 14 1 0 0.181792 -1.164577 1.911372 15 6 0 2.292889 0.000045 0.362983 16 6 0 0.404015 -0.778611 -0.813005 17 6 0 0.403990 0.778568 -0.813056 18 1 0 3.333660 0.000044 0.007034 19 1 0 0.458655 -1.229500 -1.822556 20 1 0 0.458609 1.229393 -1.822637 21 1 0 2.166518 0.000085 1.454730 22 8 0 1.649070 1.160867 -0.190809 23 8 0 1.649099 -1.160836 -0.190718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518184 0.000000 3 C 2.407998 2.603564 0.000000 4 C 1.341842 2.407998 1.518185 0.000000 5 H 1.078471 2.250481 3.446727 2.162312 0.000000 6 H 2.201086 1.107149 3.710424 3.362809 2.478041 7 H 3.362809 3.710424 1.107149 2.201086 4.330137 8 H 2.162312 3.446727 2.250481 1.078471 2.617667 9 C 2.873478 2.534170 1.550348 2.487129 3.872729 10 H 3.301163 3.289372 2.185456 2.789764 4.162449 11 H 3.872932 3.287464 2.177831 3.445874 4.902961 12 C 2.487131 1.550349 2.534164 2.873472 3.310260 13 H 2.789767 2.185456 3.289367 3.301155 3.354026 14 H 3.445874 2.177831 3.287459 3.872927 4.235765 15 C 4.500591 3.398435 3.398438 4.500594 5.454878 16 C 2.442902 1.554305 2.543639 2.838535 3.257636 17 C 2.838528 2.543633 1.554307 2.442904 3.832538 18 H 5.452143 4.356180 4.356185 5.452147 6.365792 19 H 2.796662 2.216630 3.363831 3.334786 3.337395 20 H 3.334772 3.363822 2.216628 2.796658 4.192219 21 H 4.759354 3.577243 3.577240 4.759354 5.732580 22 O 4.141787 3.494048 2.482680 3.746875 5.166496 23 O 3.746869 2.482670 3.494050 4.141789 4.540399 6 7 8 9 10 6 H 0.000000 7 H 4.817038 0.000000 8 H 4.330137 2.478041 0.000000 9 C 3.503071 2.199256 3.310255 0.000000 10 H 4.182569 2.512360 3.354017 1.103362 0.000000 11 H 4.193863 2.523529 4.235761 1.105643 1.770786 12 C 2.199256 3.503068 3.872720 1.543432 2.190941 13 H 2.512356 4.182567 4.162437 2.190941 2.321330 14 H 2.523528 4.193859 4.902954 2.194890 2.922795 15 C 3.980168 3.980171 5.454883 3.306675 4.376986 16 C 2.203101 3.514920 3.832548 2.962376 3.973362 17 C 3.514916 2.203102 3.257642 2.524333 3.488963 18 H 4.829165 4.829171 6.365800 4.383726 5.442924 19 H 2.517170 4.263888 4.192238 4.008753 4.971419 20 H 4.263882 2.517167 3.337398 3.503561 4.359709 21 H 4.135668 4.135664 5.732579 3.004588 3.968716 22 O 4.361476 2.799783 4.540408 2.915605 3.922030 23 O 2.799773 4.361479 5.166502 3.476218 4.557595 11 12 13 14 15 11 H 0.000000 12 C 2.194891 0.000000 13 H 2.922795 1.103362 0.000000 14 H 2.329289 1.105643 1.770786 0.000000 15 C 2.865418 3.306671 4.376982 2.865411 0.000000 16 C 3.353765 2.524331 3.488960 2.760540 2.357350 17 C 2.760544 2.962369 3.973355 3.353757 2.357352 18 H 3.862276 4.383721 5.442918 3.862268 1.099956 19 H 4.444165 3.503561 4.359709 3.744741 3.106891 20 H 3.744744 4.008745 4.971410 4.444158 3.106898 21 H 2.346081 3.004588 3.968716 2.346081 1.099036 22 O 2.563569 3.476221 4.557599 3.461178 1.438296 23 O 3.461177 2.915591 3.922013 2.563549 1.438296 16 17 18 19 20 16 C 0.000000 17 C 1.557179 0.000000 18 H 3.140317 3.140321 0.000000 19 H 1.107014 2.248203 3.622821 0.000000 20 H 2.248203 1.107014 3.622832 2.458892 0.000000 21 H 2.975804 2.975802 1.859582 3.894776 3.894777 22 O 2.387229 1.443457 2.055357 3.129463 2.021078 23 O 1.443458 2.387235 2.055358 2.021080 3.129476 21 22 23 21 H 0.000000 22 O 2.079174 0.000000 23 O 2.079173 2.321703 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): 1.9944442 1.1819379 1.0791192 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 389.0029052164 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524565105 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000067800 -0.000079269 0.001136690 2 6 0.000746597 -0.000188065 -0.000373016 3 6 0.000747228 0.000187785 -0.000373347 4 6 0.000068491 0.000079336 0.001136091 5 1 0.000024451 0.000080064 0.000305761 6 1 0.000100065 -0.000001197 -0.000040255 7 1 0.000100132 0.000001177 -0.000040250 8 1 0.000024498 -0.000079935 0.000305597 9 6 -0.000685272 0.000096210 -0.000245642 10 1 -0.000056741 -0.000044421 -0.000201385 11 1 -0.000236574 -0.000021309 0.000056474 12 6 -0.000685511 -0.000096728 -0.000245366 13 1 -0.000056810 0.000044369 -0.000201284 14 1 -0.000236532 0.000021236 0.000056503 15 6 -0.000543673 0.000000221 0.000397125 16 6 0.000355660 0.000022195 -0.000710944 17 6 0.000356118 -0.000022344 -0.000711265 18 1 -0.000026611 0.000000022 0.000106213 19 1 0.000043346 -0.000001822 -0.000052045 20 1 0.000043427 0.000001780 -0.000052069 21 1 -0.000125431 -0.000000003 0.000017267 22 8 -0.000012402 0.000058700 -0.000135091 23 8 -0.000012256 -0.000058000 -0.000135764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136690 RMS 0.000327108 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 = 0.038438561 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62550 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034255 -0.671062 -0.670895 2 6 0 -0.817455 -1.302440 -0.019387 3 6 0 -0.817490 1.302415 -0.019473 4 6 0 -2.034273 0.670961 -0.670939 5 1 0 -2.807526 -1.308400 -1.069172 6 1 0 -0.842837 -2.409223 -0.030853 7 1 0 -0.842903 2.409197 -0.031011 8 1 0 -2.807563 1.308251 -1.069257 9 6 0 -0.741329 0.772059 1.435658 10 1 0 -1.596668 1.159663 2.015320 11 1 0 0.170988 1.165905 1.918867 12 6 0 -0.741308 -0.771986 1.435709 13 1 0 -1.596636 -1.159575 2.015396 14 1 0 0.171020 -1.165775 1.918944 15 6 0 2.282869 0.000046 0.375145 16 6 0 0.407293 -0.778495 -0.819187 17 6 0 0.407270 0.778451 -0.819240 18 1 0 3.332008 0.000049 0.044231 19 1 0 0.462300 -1.230245 -1.828221 20 1 0 0.462261 1.230133 -1.828305 21 1 0 2.129722 0.000084 1.463786 22 8 0 1.652367 1.159937 -0.196229 23 8 0 1.652398 -1.159903 -0.196144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408210 2.604855 0.000000 4 C 1.342022 2.408210 1.517796 0.000000 5 H 1.078320 2.249993 3.446515 2.162031 0.000000 6 H 2.202347 1.107133 3.711742 3.364039 2.479904 7 H 3.364039 3.711742 1.107133 2.202347 4.331056 8 H 2.162031 3.446515 2.249993 1.078320 2.616651 9 C 2.862136 2.535054 1.550640 2.473798 3.856379 10 H 3.280058 3.287728 2.183547 2.765196 4.131779 11 H 3.865800 3.290377 2.180112 3.437331 4.891024 12 C 2.473798 1.550640 2.535054 2.862136 3.291113 13 H 2.765197 2.183547 3.287728 3.280058 3.317072 14 H 3.437331 2.180112 3.290376 3.865800 4.221483 15 C 4.492454 3.385873 3.385870 4.492453 5.450707 16 C 2.448405 1.553771 2.543584 2.843263 3.267775 17 C 2.843262 2.543584 1.553771 2.448404 3.840876 18 H 5.455141 4.349547 4.349546 5.455141 6.375389 19 H 2.808002 2.216949 3.365085 3.344662 3.357682 20 H 3.344657 3.365083 2.216949 2.807999 4.208556 21 H 4.727155 3.547142 3.547137 4.727153 5.701265 22 O 4.143554 3.492076 2.480269 3.749102 5.171592 23 O 3.749101 2.480268 3.492073 4.143554 4.546994 6 7 8 9 10 6 H 0.000000 7 H 4.818420 0.000000 8 H 4.331055 2.479904 0.000000 9 C 3.504499 2.200376 3.291113 0.000000 10 H 4.182347 2.513357 3.317071 1.103562 0.000000 11 H 4.196522 2.525030 4.221483 1.104956 1.770297 12 C 2.200376 3.504499 3.856378 1.544046 2.190630 13 H 2.513357 4.182348 4.131779 2.190630 2.319239 14 H 2.525030 4.196521 4.891023 2.195712 2.922614 15 C 3.967298 3.967294 5.450706 3.296433 4.368717 16 C 2.200811 3.513629 3.840877 2.967807 3.975769 17 C 3.513629 2.200811 3.267774 2.530590 3.492251 18 H 4.820743 4.820740 6.375388 4.373116 5.433391 19 H 2.514738 4.263690 4.208562 4.013833 4.972305 20 H 4.263688 2.514739 3.357679 3.508835 4.360918 21 H 4.107896 4.107888 5.701262 2.973158 3.941420 22 O 4.358016 2.795410 4.546993 2.922890 3.930289 23 O 2.795411 4.358012 5.171592 3.482124 4.563703 11 12 13 14 15 11 H 0.000000 12 C 2.195712 0.000000 13 H 2.922614 1.103562 0.000000 14 H 2.331681 1.104956 1.770297 0.000000 15 C 2.863974 3.296434 4.368719 2.863976 0.000000 16 C 3.366522 2.530589 3.492250 2.775458 2.355916 17 C 2.775461 2.967808 3.975770 3.366523 2.355916 18 H 3.855584 4.373117 5.433392 3.855585 1.100089 19 H 4.457249 3.508834 4.360918 3.759022 3.111737 20 H 3.759025 4.013833 4.972304 4.457250 3.111739 21 H 2.324409 2.973162 3.941424 2.324416 1.099360 22 O 2.582277 3.482130 4.563710 3.475239 1.438523 23 O 3.475232 2.922884 3.930284 2.582269 1.438523 16 17 18 19 20 16 C 0.000000 17 C 1.556946 0.000000 18 H 3.147313 3.147313 0.000000 19 H 1.106912 2.248539 3.640730 0.000000 20 H 2.248540 1.106912 3.640734 2.460378 0.000000 21 H 2.963935 2.963933 1.860276 3.889899 3.889898 22 O 2.386589 1.443586 2.055324 3.129317 2.021126 23 O 1.443586 2.386589 2.055324 2.021127 3.129321 21 22 23 21 H 0.000000 22 O 2.080571 0.000000 23 O 2.080571 2.319841 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): 1.9962099 1.1828984 1.0794509 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 389.0507165680 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113645248762 A.U. after 10 cycles NFock= 9 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 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 -0.000037537 -0.000035611 0.000075017 2 6 0.000008897 0.000009746 -0.000025463 3 6 0.000008908 -0.000009764 -0.000025477 4 6 -0.000037503 0.000035558 0.000074999 5 1 0.000053521 0.000035516 0.000051196 6 1 0.000000246 0.000007624 -0.000000928 7 1 0.000000248 -0.000007622 -0.000000929 8 1 0.000053458 -0.000035454 0.000051156 9 6 0.000041244 0.000018311 0.000010767 10 1 0.000028498 -0.000008578 -0.000017655 11 1 -0.000028638 -0.000006688 -0.000010616 12 6 0.000041209 -0.000018304 0.000010791 13 1 0.000028494 0.000008582 -0.000017656 14 1 -0.000028652 0.000006690 -0.000010613 15 6 -0.000287292 -0.000000031 0.000319889 16 6 0.000020151 -0.000000958 -0.000068780 17 6 0.000020161 0.000000936 -0.000068787 18 1 -0.000181671 -0.000000001 0.000129706 19 1 -0.000001831 0.000000041 -0.000005452 20 1 -0.000001825 -0.000000040 -0.000005451 21 1 -0.000069889 -0.000000016 -0.000162121 22 8 0.000184867 -0.000140443 -0.000151747 23 8 0.000184935 0.000140505 -0.000151848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319889 RMS 0.000082587 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136340105 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22600 NET REACTION COORDINATE UP TO THIS POINT = 4.85150 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034238 -0.671071 -0.667484 2 6 0 -0.815576 -1.302384 -0.019480 3 6 0 -0.815612 1.302359 -0.019567 4 6 0 -2.034257 0.670969 -0.667529 5 1 0 -2.808664 -1.308408 -1.063121 6 1 0 -0.840928 -2.409171 -0.030904 7 1 0 -0.840996 2.409145 -0.031065 8 1 0 -2.808701 1.308258 -1.063208 9 6 0 -0.737983 0.772109 1.435583 10 1 0 -1.593452 1.159292 2.015411 11 1 0 0.173549 1.166879 1.919115 12 6 0 -0.737962 -0.772035 1.435635 13 1 0 -1.593421 -1.159202 2.015488 14 1 0 0.173581 -1.166747 1.919193 15 6 0 2.267159 0.000046 0.392010 16 6 0 0.407250 -0.778754 -0.822408 17 6 0 0.407228 0.778710 -0.822461 18 1 0 3.327048 0.000051 0.097300 19 1 0 0.460267 -1.231007 -1.831228 20 1 0 0.460231 1.230896 -1.831311 21 1 0 2.076158 0.000080 1.475024 22 8 0 1.655919 1.157918 -0.204805 23 8 0 1.655951 -1.157884 -0.204725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.202320 1.107136 3.711633 3.364014 2.479745 7 H 3.364014 3.711633 1.107136 2.202320 4.330942 8 H 2.161975 3.446355 2.249805 1.078176 2.616666 9 C 2.861108 2.535104 1.550695 2.472577 3.854841 10 H 3.277567 3.287205 2.183263 2.762414 4.128395 11 H 3.865602 3.291470 2.180661 3.436722 4.890233 12 C 2.472577 1.550695 2.535104 2.861108 3.289269 13 H 2.762414 2.183263 3.287205 3.277566 3.313142 14 H 3.436722 2.180661 3.291471 3.865602 4.219959 15 C 4.480507 3.371780 3.371779 4.480507 5.439985 16 C 2.448768 1.553765 2.543812 2.843702 3.268116 17 C 2.843702 2.543812 1.553765 2.448767 3.841346 18 H 5.456985 4.344112 4.344111 5.456985 6.380095 19 H 2.808983 2.217047 3.365698 3.345797 3.358852 20 H 3.345796 3.365698 2.217047 2.808981 4.209971 21 H 4.683604 3.506007 3.506005 4.683603 5.658252 22 O 4.144458 3.492236 2.482669 3.750817 5.172231 23 O 3.750817 2.482668 3.492235 4.144458 4.548878 6 7 8 9 10 6 H 0.000000 7 H 4.818315 0.000000 8 H 4.330942 2.479745 0.000000 9 C 3.504529 2.200353 3.289269 0.000000 10 H 4.181821 2.513242 3.313142 1.103602 0.000000 11 H 4.197603 2.525020 4.219959 1.104779 1.769640 12 C 2.200353 3.504529 3.854840 1.544144 2.190440 13 H 2.513242 4.181820 4.128394 2.190440 2.318495 14 H 2.525020 4.197603 4.890232 2.196359 2.922691 15 C 3.955172 3.955171 5.439985 3.273531 4.345527 16 C 2.200611 3.513835 3.841347 2.969050 3.976437 17 C 3.513835 2.200611 3.268116 2.531860 3.493004 18 H 4.815892 4.815890 6.380094 4.348741 5.406876 19 H 2.514427 4.264337 4.209973 4.015013 4.972717 20 H 4.264337 2.514428 3.358851 3.509815 4.361193 21 H 4.072064 4.072061 5.658251 2.918386 3.886107 22 O 4.357592 2.798274 4.548878 2.927539 3.935451 23 O 2.798274 4.357591 5.172231 3.485169 4.566939 11 12 13 14 15 11 H 0.000000 12 C 2.196358 0.000000 13 H 2.922691 1.103602 0.000000 14 H 2.333626 1.104779 1.769640 0.000000 15 C 2.841963 3.273532 4.345528 2.841965 0.000000 16 C 3.369874 2.531860 3.493004 2.778762 2.353848 17 C 2.778762 2.969051 3.976437 3.369875 2.353848 18 H 3.824271 4.348742 5.406877 3.824273 1.100099 19 H 4.460620 3.509814 4.361193 3.761911 3.118194 20 H 3.761911 4.015013 4.972717 4.460621 3.118195 21 H 2.275644 2.918387 3.886110 2.275648 1.099728 22 O 2.590084 3.485172 4.566941 3.480339 1.438913 23 O 3.480336 2.927538 3.935449 2.590082 1.438913 16 17 18 19 20 16 C 0.000000 17 C 1.557464 0.000000 18 H 3.158737 3.158737 0.000000 19 H 1.106824 2.249307 3.667854 0.000000 20 H 2.249307 1.106824 3.667855 2.461903 0.000000 21 H 2.944492 2.944492 1.860873 3.880462 3.880461 22 O 2.385645 1.443789 2.055383 3.127586 2.020029 23 O 1.443789 2.385645 2.055383 2.020029 3.127587 21 22 23 21 H 0.000000 22 O 2.083030 0.000000 23 O 2.083030 2.315802 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): 1.9947713 1.1846617 1.0819678 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 389.1598880270 Hartrees. Integral buffers will 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\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRC2exoTS.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670893930 A.U. after 10 cycles NFock= 9 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 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 0.000001114 -0.000001242 0.000009378 2 6 0.000006843 0.000000091 -0.000002007 3 6 0.000006838 -0.000000089 -0.000002010 4 6 0.000001119 0.000001239 0.000009362 5 1 0.000002111 0.000001221 0.000002400 6 1 0.000000006 0.000000548 -0.000000003 7 1 0.000000005 -0.000000548 -0.000000001 8 1 0.000002110 -0.000001221 0.000002398 9 6 -0.000005085 0.000003579 0.000000293 10 1 0.000000733 -0.000000230 0.000000015 11 1 0.000005817 0.000000148 0.000001662 12 6 -0.000005081 -0.000003574 0.000000294 13 1 0.000000736 0.000000229 0.000000017 14 1 0.000005820 -0.000000146 0.000001661 15 6 -0.000006206 -0.000000044 -0.000018400 16 6 0.000029206 -0.000007878 -0.000013322 17 6 0.000029200 0.000007873 -0.000013319 18 1 -0.000366555 -0.000000010 0.000086646 19 1 -0.000003536 0.000003703 0.000000006 20 1 -0.000003535 -0.000003701 0.000000003 21 1 0.000034189 -0.000000018 -0.000361924 22 8 0.000132068 -0.000210588 0.000148436 23 8 0.000132085 0.000210657 0.000148416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366555 RMS 0.000080287 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 = 0.000000659 at pt 37 Maximum DWI gradient std dev = 0.549223882 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25332 NET REACTION COORDINATE UP TO THIS POINT = 5.10482 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10482 2 -0.10821 -4.85150 3 -0.10809 -4.62550 4 -0.10763 -4.37173 5 -0.10658 -4.12035 6 -0.10440 -3.86486 7 -0.10075 -3.60764 8 -0.09566 -3.35007 9 -0.08932 -3.09240 10 -0.08195 -2.83470 11 -0.07376 -2.57700 12 -0.06497 -2.31929 13 -0.05578 -2.06158 14 -0.04639 -1.80388 15 -0.03698 -1.54618 16 -0.02780 -1.28849 17 -0.01913 -1.03081 18 -0.01140 -0.77313 19 -0.00520 -0.51543 20 -0.00126 -0.25775 21 0.00000 0.00000 22 -0.00101 0.25765 23 -0.00346 0.51526 24 -0.00663 0.77288 25 -0.01011 1.03052 26 -0.01365 1.28818 27 -0.01710 1.54585 28 -0.02040 1.80353 29 -0.02351 2.06122 30 -0.02640 2.31892 31 -0.02907 2.57663 32 -0.03153 2.83435 33 -0.03377 3.09206 34 -0.03581 3.34978 35 -0.03766 3.60750 36 -0.03934 3.86522 37 -0.04085 4.12293 38 -0.04220 4.38064 39 -0.04341 4.63834 40 -0.04450 4.89604 41 -0.04547 5.15374 42 -0.04633 5.41143 43 -0.04710 5.66912 44 -0.04779 5.92681 45 -0.04839 6.18449 46 -0.04893 6.44217 47 -0.04941 6.69986 48 -0.04983 6.95754 49 -0.05020 7.21523 50 -0.05054 7.47292 51 -0.05083 7.73061 52 -0.05109 7.98829 53 -0.05132 8.24597 54 -0.05152 8.50363 55 -0.05171 8.76129 56 -0.05187 9.01894 57 -0.05202 9.27659 58 -0.05215 9.53424 59 -0.05227 9.79189 60 -0.05238 10.04956 61 -0.05248 10.30724 62 -0.05257 10.56493 63 -0.05266 10.82264 64 -0.05273 11.08036 65 -0.05281 11.33809 66 -0.05287 11.59583 67 -0.05293 11.85358 68 -0.05299 12.11132 69 -0.05304 12.36906 70 -0.05308 12.62679 71 -0.05312 12.88451 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034238 -0.671071 -0.667484 2 6 0 -0.815576 -1.302384 -0.019480 3 6 0 -0.815612 1.302359 -0.019567 4 6 0 -2.034257 0.670969 -0.667529 5 1 0 -2.808664 -1.308408 -1.063121 6 1 0 -0.840928 -2.409171 -0.030904 7 1 0 -0.840996 2.409145 -0.031065 8 1 0 -2.808701 1.308258 -1.063208 9 6 0 -0.737983 0.772109 1.435583 10 1 0 -1.593452 1.159292 2.015411 11 1 0 0.173549 1.166879 1.919115 12 6 0 -0.737962 -0.772035 1.435635 13 1 0 -1.593421 -1.159202 2.015488 14 1 0 0.173581 -1.166747 1.919193 15 6 0 2.267159 0.000046 0.392010 16 6 0 0.407250 -0.778754 -0.822408 17 6 0 0.407228 0.778710 -0.822461 18 1 0 3.327048 0.000051 0.097300 19 1 0 0.460267 -1.231007 -1.831228 20 1 0 0.460231 1.230896 -1.831311 21 1 0 2.076158 0.000080 1.475024 22 8 0 1.655919 1.157918 -0.204805 23 8 0 1.655951 -1.157884 -0.204725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.202320 1.107136 3.711633 3.364014 2.479745 7 H 3.364014 3.711633 1.107136 2.202320 4.330942 8 H 2.161975 3.446355 2.249805 1.078176 2.616666 9 C 2.861108 2.535104 1.550695 2.472577 3.854841 10 H 3.277567 3.287205 2.183263 2.762414 4.128395 11 H 3.865602 3.291470 2.180661 3.436722 4.890233 12 C 2.472577 1.550695 2.535104 2.861108 3.289269 13 H 2.762414 2.183263 3.287205 3.277566 3.313142 14 H 3.436722 2.180661 3.291471 3.865602 4.219959 15 C 4.480507 3.371780 3.371779 4.480507 5.439985 16 C 2.448768 1.553765 2.543812 2.843702 3.268116 17 C 2.843702 2.543812 1.553765 2.448767 3.841346 18 H 5.456985 4.344112 4.344111 5.456985 6.380095 19 H 2.808983 2.217047 3.365698 3.345797 3.358852 20 H 3.345796 3.365698 2.217047 2.808981 4.209971 21 H 4.683604 3.506007 3.506005 4.683603 5.658252 22 O 4.144458 3.492236 2.482669 3.750817 5.172231 23 O 3.750817 2.482668 3.492235 4.144458 4.548878 6 7 8 9 10 6 H 0.000000 7 H 4.818315 0.000000 8 H 4.330942 2.479745 0.000000 9 C 3.504529 2.200353 3.289269 0.000000 10 H 4.181821 2.513242 3.313142 1.103602 0.000000 11 H 4.197603 2.525020 4.219959 1.104779 1.769640 12 C 2.200353 3.504529 3.854840 1.544144 2.190440 13 H 2.513242 4.181820 4.128394 2.190440 2.318495 14 H 2.525020 4.197603 4.890232 2.196359 2.922691 15 C 3.955172 3.955171 5.439985 3.273531 4.345527 16 C 2.200611 3.513835 3.841347 2.969050 3.976437 17 C 3.513835 2.200611 3.268116 2.531860 3.493004 18 H 4.815892 4.815890 6.380094 4.348741 5.406876 19 H 2.514427 4.264337 4.209973 4.015013 4.972717 20 H 4.264337 2.514428 3.358851 3.509815 4.361193 21 H 4.072064 4.072061 5.658251 2.918386 3.886107 22 O 4.357592 2.798274 4.548878 2.927539 3.935451 23 O 2.798274 4.357591 5.172231 3.485169 4.566939 11 12 13 14 15 11 H 0.000000 12 C 2.196358 0.000000 13 H 2.922691 1.103602 0.000000 14 H 2.333626 1.104779 1.769640 0.000000 15 C 2.841963 3.273532 4.345528 2.841965 0.000000 16 C 3.369874 2.531860 3.493004 2.778762 2.353848 17 C 2.778762 2.969051 3.976437 3.369875 2.353848 18 H 3.824271 4.348742 5.406877 3.824273 1.100099 19 H 4.460620 3.509814 4.361193 3.761911 3.118194 20 H 3.761911 4.015013 4.972717 4.460621 3.118195 21 H 2.275644 2.918387 3.886110 2.275648 1.099728 22 O 2.590084 3.485172 4.566941 3.480339 1.438913 23 O 3.480336 2.927538 3.935449 2.590082 1.438913 16 17 18 19 20 16 C 0.000000 17 C 1.557464 0.000000 18 H 3.158737 3.158737 0.000000 19 H 1.106824 2.249307 3.667854 0.000000 20 H 2.249307 1.106824 3.667855 2.461903 0.000000 21 H 2.944492 2.944492 1.860873 3.880462 3.880461 22 O 2.385645 1.443789 2.055383 3.127586 2.020029 23 O 1.443789 2.385645 2.055383 2.020029 3.127587 21 22 23 21 H 0.000000 22 O 2.083030 0.000000 23 O 2.083030 2.315802 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): 1.9947713 1.1846617 1.0819678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64958 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55611 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43643 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860111 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853453 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256639 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866136 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859141 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256639 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866136 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859141 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770555 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897357 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867732 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862257 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862257 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888474 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486877 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486877 Mulliken charges: 1 1 C -0.172514 2 C -0.122135 3 C -0.122135 4 C -0.172514 5 H 0.146547 6 H 0.139889 7 H 0.139889 8 H 0.146547 9 C -0.256639 10 H 0.133864 11 H 0.140859 12 C -0.256639 13 H 0.133864 14 H 0.140859 15 C 0.229445 16 C 0.102643 17 C 0.102643 18 H 0.132268 19 H 0.137743 20 H 0.137743 21 H 0.111526 22 O -0.486877 23 O -0.486877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017754 3 C 0.017754 4 C -0.025967 9 C 0.018085 12 C 0.018085 15 C 0.473239 16 C 0.240386 17 C 0.240386 22 O -0.486877 23 O -0.486877 APT charges: 1 1 C -0.172514 2 C -0.122135 3 C -0.122135 4 C -0.172514 5 H 0.146547 6 H 0.139889 7 H 0.139889 8 H 0.146547 9 C -0.256639 10 H 0.133864 11 H 0.140859 12 C -0.256639 13 H 0.133864 14 H 0.140859 15 C 0.229445 16 C 0.102643 17 C 0.102643 18 H 0.132268 19 H 0.137743 20 H 0.137743 21 H 0.111526 22 O -0.486877 23 O -0.486877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017754 3 C 0.017754 4 C -0.025967 9 C 0.018085 12 C 0.018085 15 C 0.473239 16 C 0.240386 17 C 0.240386 22 O -0.486877 23 O -0.486877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6058 Y= 0.0000 Z= 0.3931 Tot= 1.6532 N-N= 3.891598880270D+02 E-N=-7.018766880702D+02 KE=-3.769770128203D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.000 61.840 7.605 -0.001 38.632 This type of calculation cannot be archived. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:55:36 2017.