Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82111 0.07331 0. C -0.10808 0.72496 0.80369 C -0.49893 0.1406 2.13715 C -0.49893 -1.40036 2.13713 C -0.10808 -1.98468 0.80365 C 0.82111 -1.33301 -0.00002 H 1.41568 0.61843 -0.72617 H -0.26747 1.79881 0.71085 H 0.21985 0.51236 2.89711 H 0.21985 -1.77214 2.89708 H -0.26747 -3.05853 0.71079 H 1.41568 -1.87811 -0.7262 C -1.8306 0.07058 -0.29337 C -3.56355 -0.62986 1.06217 C -1.8306 -1.33028 -0.29338 H -1.57046 0.78673 -1.04948 H -3.42047 -0.62988 2.15037 H -4.60553 -0.62986 0.71535 H -1.57046 -2.0464 -1.04951 O -2.8996 0.53517 0.50426 O -2.8996 -1.79488 0.50423 H -1.49028 -1.79023 2.44406 H -1.49028 0.53047 2.44409 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 0.821114 0.073314 0.000000 2 6 0 -0.108076 0.724958 0.803686 3 6 0 -0.498927 0.140605 2.137147 4 6 0 -0.498927 -1.400360 2.137127 5 6 0 -0.108076 -1.984679 0.803650 6 6 0 0.821114 -1.333014 -0.000018 7 1 0 1.415684 0.618429 -0.726165 8 1 0 -0.267468 1.798810 0.710851 9 1 0 0.219850 0.512362 2.897109 10 1 0 0.219850 -1.772137 2.897079 11 1 0 -0.267470 -3.058528 0.710788 12 1 0 1.415684 -1.878110 -0.726198 13 6 0 -1.830601 0.070584 -0.293366 14 6 0 -3.563546 -0.629863 1.062169 15 6 0 -1.830601 -1.330276 -0.293384 16 1 0 -1.570465 0.786731 -1.049477 17 1 0 -3.420473 -0.629877 2.150370 18 1 0 -4.605534 -0.629859 0.715351 19 1 0 -1.570465 -2.046404 -1.049513 20 8 0 -2.899603 0.535170 0.504263 21 8 0 -2.899604 -1.794883 0.504233 22 1 0 -1.490279 -1.790228 2.444056 23 1 0 -1.490278 0.530466 2.444085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390664 0.000000 3 C 2.512854 1.507432 0.000000 4 C 2.912308 2.539253 1.540965 0.000000 5 C 2.396786 2.709637 2.539254 1.507433 0.000000 6 C 1.406328 2.396786 2.912308 2.512853 1.390663 7 H 1.085348 2.161860 3.477443 3.992454 3.382063 8 H 2.160476 1.089579 2.199440 3.510345 3.787982 9 H 2.991241 2.129590 1.110129 2.180073 3.274953 10 H 3.487159 3.274952 2.180073 1.110129 2.129590 11 H 3.390969 3.787981 3.510345 2.199440 1.089579 12 H 2.165394 3.382063 3.992454 3.477443 2.161859 13 C 2.667895 2.144486 2.772301 3.137567 2.897351 14 C 4.565951 3.720568 3.337827 3.337827 3.720569 15 C 3.014586 2.897351 3.137567 2.772301 2.144486 16 H 2.707400 2.361485 3.423484 4.010736 3.640518 17 H 4.807248 3.823756 3.021465 3.021465 3.823757 18 H 5.518577 4.697921 4.413540 4.413541 4.697921 19 H 3.363678 3.640519 4.010736 3.423484 2.361484 20 O 3.783031 2.813947 2.930058 3.489379 3.772518 21 O 4.193823 3.772519 3.489380 2.930058 2.813948 22 H 3.845613 3.305671 2.192051 1.108594 2.153887 23 H 3.394860 2.153884 1.108593 2.192051 3.305671 6 7 8 9 10 6 C 0.000000 7 H 2.165394 0.000000 8 H 3.390968 2.508249 0.000000 9 H 3.487159 3.816986 2.583051 0.000000 10 H 2.991240 4.502524 4.215298 2.284499 0.000000 11 H 2.160477 4.291603 4.857338 4.215298 2.583051 12 H 1.085348 2.496539 4.291602 4.502525 3.816986 13 C 3.014587 3.320514 2.537440 3.818200 4.216504 14 C 4.565951 5.435909 4.109259 4.357266 4.357266 15 C 2.667895 3.810921 3.639100 4.216504 3.818199 16 H 3.363679 3.008312 2.412646 4.342355 5.032727 17 H 4.807248 5.763778 4.232278 3.887709 3.887709 18 H 5.518577 6.315953 4.971647 5.417478 5.417478 19 H 2.707400 4.015342 4.425195 5.032727 4.342354 20 O 4.193822 4.488049 2.927046 3.931567 4.558533 21 O 3.783032 5.095063 4.459312 4.558534 3.931567 22 H 3.394861 4.929153 4.168988 2.903742 1.769208 23 H 3.845612 4.301492 2.471449 1.769208 2.903743 11 12 13 14 15 11 H 0.000000 12 H 2.508251 0.000000 13 C 3.639100 3.810921 0.000000 14 C 4.109258 5.435909 2.308939 0.000000 15 C 2.537439 3.320514 1.400860 2.308939 0.000000 16 H 4.425194 4.015342 1.073425 3.230814 2.262977 17 H 4.232277 5.763779 2.998364 1.097566 2.998364 18 H 4.971645 6.315953 3.034532 1.098190 3.034532 19 H 2.412644 3.008312 2.262978 3.230814 1.073425 20 O 4.459310 5.095062 1.412380 1.452371 2.293228 21 O 2.927045 4.488051 2.293229 1.452372 1.412381 22 H 2.471450 4.301494 3.327449 2.748544 2.796597 23 H 4.168987 4.929153 2.796596 2.748544 3.327449 16 17 18 19 20 16 H 0.000000 17 H 3.958324 0.000000 18 H 3.785893 1.861088 0.000000 19 H 2.833135 3.958324 3.785893 0.000000 20 O 2.060097 2.082861 2.076548 3.293228 0.000000 21 O 3.293229 2.082861 2.076547 2.060097 2.330053 22 H 4.341880 2.271192 3.746958 3.503866 3.340130 23 H 3.503866 2.271193 3.746958 4.341879 2.397734 21 22 23 21 O 0.000000 22 H 2.397735 0.000000 23 H 3.340131 2.320694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000301 1.0978067 1.0231862 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3649951618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543300779475E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-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=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201373 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258255 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201373 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862204 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857866 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993094 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.791314 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823253 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876216 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871849 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823253 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425838 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425839 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857454 Mulliken charges: 1 1 C -0.201373 2 C -0.080795 3 C -0.258255 4 C -0.258255 5 C -0.080795 6 C -0.201373 7 H 0.142134 8 H 0.129821 9 H 0.137796 10 H 0.137796 11 H 0.129821 12 H 0.142134 13 C 0.006906 14 C 0.208686 15 C 0.006906 16 H 0.176747 17 H 0.123784 18 H 0.128151 19 H 0.176747 20 O -0.425838 21 O -0.425839 22 H 0.142546 23 H 0.142546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059239 2 C 0.049026 3 C 0.022087 4 C 0.022088 5 C 0.049026 6 C -0.059239 13 C 0.183653 14 C 0.460621 15 C 0.183653 20 O -0.425838 21 O -0.425839 APT charges: 1 1 C -0.201373 2 C -0.080795 3 C -0.258255 4 C -0.258255 5 C -0.080795 6 C -0.201373 7 H 0.142134 8 H 0.129821 9 H 0.137796 10 H 0.137796 11 H 0.129821 12 H 0.142134 13 C 0.006906 14 C 0.208686 15 C 0.006906 16 H 0.176747 17 H 0.123784 18 H 0.128151 19 H 0.176747 20 O -0.425838 21 O -0.425839 22 H 0.142546 23 H 0.142546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059239 2 C 0.049026 3 C 0.022087 4 C 0.022088 5 C 0.049026 6 C -0.059239 13 C 0.183653 14 C 0.460621 15 C 0.183653 20 O -0.425838 21 O -0.425839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833649951618D+02 E-N=-6.904638333713D+02 KE=-3.754907374142D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.513 0.000 83.841 -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 -0.000000060 0.000000174 0.000000112 2 6 0.000000349 0.000000118 -0.000000465 3 6 0.000000013 0.000000106 0.000000299 4 6 -0.000000303 -0.000000349 0.000000104 5 6 -0.000000292 0.000000128 0.000000516 6 6 0.000000313 -0.000000150 -0.000000511 7 1 0.000000010 -0.000000017 -0.000000009 8 1 -0.000000049 -0.000000065 0.000000032 9 1 -0.000000034 0.000000012 -0.000000015 10 1 -0.000000024 -0.000000017 -0.000000013 11 1 0.000000059 -0.000000081 -0.000000045 12 1 -0.000000076 0.000000099 0.000000145 13 6 0.000000164 -0.000000973 0.000000078 14 6 0.000000243 -0.000000344 -0.000000291 15 6 -0.000000158 0.000000604 0.000000248 16 1 0.000000020 0.000000245 -0.000000187 17 1 0.000000011 -0.000000001 0.000000271 18 1 -0.000000102 0.000000071 -0.000000046 19 1 -0.000000012 -0.000000205 -0.000000213 20 8 -0.000000369 0.000000424 0.000000113 21 8 0.000000054 0.000000185 -0.000000064 22 1 0.000000336 0.000000059 -0.000000149 23 1 -0.000000093 -0.000000021 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000973 RMS 0.000000242 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 2.045064 0.697480 -0.685975 2 6 0 1.097080 1.351068 0.113873 3 6 0 0.723348 0.770584 1.454659 4 6 0 0.723348 -0.770621 1.454639 5 6 0 1.097080 -1.351071 0.113837 6 6 0 2.045064 -0.697462 -0.685993 7 1 0 2.645358 1.250948 -1.401185 8 1 0 0.953900 2.427784 0.026273 9 1 0 1.443877 1.143038 2.211603 10 1 0 1.443877 -1.143096 2.211573 11 1 0 0.953898 -2.427785 0.026210 12 1 0 2.645358 -1.250911 -1.401219 13 6 0 -0.595112 0.707627 -0.966719 14 6 0 -2.340737 -0.000004 0.378245 15 6 0 -0.595112 -0.707602 -0.966737 16 1 0 -0.364641 1.409833 -1.747460 17 1 0 -2.198340 -0.000018 1.466609 18 1 0 -3.382761 0.000000 0.031374 19 1 0 -0.364641 -1.409788 -1.747495 20 8 0 -1.677594 1.164682 -0.179676 21 8 0 -1.677595 -1.164677 -0.179706 22 1 0 -0.267784 -1.159865 1.764471 23 1 0 -0.267783 1.159820 1.764500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402002 0.000000 3 C 2.516862 1.508093 0.000000 4 C 2.912814 2.537498 1.541205 0.000000 5 C 2.394772 2.702139 2.537499 1.508094 0.000000 6 C 1.394942 2.394772 2.912814 2.516862 1.402001 7 H 1.085451 2.168546 3.475733 3.992067 3.385699 8 H 2.166078 1.089721 2.199944 3.510439 3.782581 9 H 2.992643 2.136356 1.109437 2.180424 3.277419 10 H 3.484958 3.277418 2.180424 1.109436 2.136357 11 H 3.386020 3.782580 3.510439 2.199944 1.089721 12 H 2.160591 3.385700 3.992067 3.475733 2.168545 13 C 2.655080 2.108366 2.757784 3.128343 2.875649 14 C 4.566651 3.703225 3.337827 3.337827 3.703225 15 C 3.003933 2.875648 3.128343 2.757783 2.108366 16 H 2.727797 2.367412 3.441790 4.023871 3.636433 17 H 4.809013 3.809872 3.021628 3.021628 3.809873 18 H 5.519272 4.679869 4.413578 4.413578 4.679869 19 H 3.372548 3.636433 4.023870 3.441790 2.367411 20 O 3.785869 2.796378 2.931021 3.490115 3.756858 21 O 4.193105 3.756858 3.490116 2.931022 2.796379 22 H 3.847555 3.300320 2.192021 1.108986 2.150351 23 H 3.401155 2.150348 1.108985 2.192021 3.300321 6 7 8 9 10 6 C 0.000000 7 H 2.160591 0.000000 8 H 3.386019 2.506714 0.000000 9 H 3.484958 3.808864 2.581921 0.000000 10 H 2.992642 4.497446 4.215068 2.286134 0.000000 11 H 2.166078 4.293200 4.855569 4.215068 2.581921 12 H 1.085452 2.501859 4.293200 4.497447 3.808864 13 C 3.003933 3.314303 2.518811 3.801156 4.205258 14 C 4.566651 5.439889 4.107636 4.357872 4.357873 15 C 2.655080 3.811208 3.635403 4.205258 3.801156 16 H 3.372548 3.034014 2.433290 4.360745 5.046001 17 H 4.809013 5.766331 4.231478 3.889389 3.889389 18 H 5.519272 6.321022 4.969989 5.418153 5.418152 19 H 2.727797 4.032312 4.428517 5.046001 4.360744 20 O 4.193104 4.493044 2.926193 3.932209 4.559330 21 O 3.785870 5.100508 4.457911 4.559331 3.932209 22 H 3.401156 4.931510 4.169540 2.903975 1.769171 23 H 3.847555 4.303052 2.474202 1.769170 2.903976 11 12 13 14 15 11 H 0.000000 12 H 2.506715 0.000000 13 C 3.635402 3.811208 0.000000 14 C 4.107635 5.439890 2.314492 0.000000 15 C 2.518810 3.314303 1.415229 2.314492 0.000000 16 H 4.428516 4.032311 1.075066 3.226642 2.268518 17 H 4.231478 5.766332 2.998697 1.097640 2.998697 18 H 4.969988 6.321023 3.044325 1.098242 3.044325 19 H 2.433288 3.034014 2.268519 3.226642 1.075066 20 O 4.457909 5.100507 1.414250 1.451732 2.301451 21 O 2.926192 4.493045 2.301452 1.451733 1.414251 22 H 2.474203 4.303054 3.324766 2.750279 2.787684 23 H 4.169540 4.931510 2.787683 2.750279 3.324765 16 17 18 19 20 16 H 0.000000 17 H 3.959845 0.000000 18 H 3.776365 1.860847 0.000000 19 H 2.819621 3.959845 3.776365 0.000000 20 O 2.059585 2.082776 2.075722 3.287826 0.000000 21 O 3.287827 2.082776 2.075721 2.059586 2.329359 22 H 4.352745 2.271787 3.748599 3.522180 3.342273 23 H 3.522180 2.271787 3.748600 4.352744 2.401544 21 22 23 21 O 0.000000 22 H 2.401544 0.000000 23 H 3.342274 2.319685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037311 1.1009493 1.0258627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5222397803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 2.308765 1.190261 -1.291445 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) = -0.669756230161E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=8.52D-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=4.46D-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 0.002446901 -0.005237902 -0.002770920 2 6 -0.015039091 -0.002743819 -0.005189753 3 6 0.000560451 0.000124530 0.000748107 4 6 0.000560131 -0.000124791 0.000747907 5 6 -0.015039726 0.002744213 -0.005188697 6 6 0.002447276 0.005237991 -0.002771403 7 1 0.000576717 0.000175597 0.000663146 8 1 0.000067092 -0.000071218 -0.000029891 9 1 0.000128562 0.000049204 -0.000123806 10 1 0.000128571 -0.000049207 -0.000123805 11 1 0.000067199 0.000071070 -0.000029967 12 1 0.000576630 -0.000175532 0.000663298 13 6 0.011893211 0.007595014 0.008265303 14 6 0.000799042 -0.000000344 -0.000466617 15 6 0.011892903 -0.007595598 0.008265270 16 1 -0.001243573 -0.000756055 -0.000858419 17 1 0.000012656 0.000000000 -0.000027520 18 1 0.000077428 0.000000071 -0.000054580 19 1 -0.001243608 0.000756121 -0.000858429 20 8 0.000105856 -0.000431066 -0.000652179 21 8 0.000106275 0.000431687 -0.000652331 22 1 0.000059762 0.000039646 0.000222524 23 1 0.000059334 -0.000039613 0.000222762 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039726 RMS 0.004082114 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 = 0.000014992 at pt 45 Maximum DWI gradient std dev = 0.024153923 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047736 0.691657 -0.688999 2 6 0 1.080240 1.347909 0.107899 3 6 0 0.724020 0.770722 1.455534 4 6 0 0.724020 -0.770759 1.455514 5 6 0 1.080240 -1.347912 0.107864 6 6 0 2.047736 -0.691639 -0.689017 7 1 0 2.653635 1.253754 -1.392538 8 1 0 0.955069 2.427433 0.026074 9 1 0 1.445554 1.143734 2.210159 10 1 0 1.445554 -1.143791 2.210129 11 1 0 0.955068 -2.427434 0.026011 12 1 0 2.653635 -1.253718 -1.392571 13 6 0 -0.581777 0.715840 -0.957217 14 6 0 -2.339832 -0.000005 0.377706 15 6 0 -0.581777 -0.715816 -0.957235 16 1 0 -0.380829 1.401937 -1.761664 17 1 0 -2.198208 -0.000018 1.466247 18 1 0 -3.381822 0.000000 0.030617 19 1 0 -0.380829 -1.401892 -1.761700 20 8 0 -1.677566 1.164334 -0.180212 21 8 0 -1.677566 -1.164329 -0.180242 22 1 0 -0.267177 -1.159251 1.767517 23 1 0 -0.267177 1.159206 1.767547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414837 0.000000 3 C 2.521409 1.508694 0.000000 4 C 2.913730 2.536082 1.541481 0.000000 5 C 2.393926 2.695821 2.536083 1.508695 0.000000 6 C 1.383295 2.393926 2.913730 2.521408 1.414837 7 H 1.085373 2.176178 3.473939 3.991675 3.390494 8 H 2.172135 1.089832 2.200325 3.510714 3.778304 9 H 2.995349 2.143511 1.108696 2.180684 3.280457 10 H 3.483739 3.280456 2.180684 1.108696 2.143511 11 H 3.381403 3.778304 3.510714 2.200326 1.089832 12 H 2.155600 3.390494 3.991676 3.473939 2.176178 13 C 2.643268 2.072747 2.743991 3.120313 2.855830 14 C 4.568043 3.685995 3.338102 3.338102 3.685995 15 C 2.994540 2.855831 3.120313 2.743991 2.072747 16 H 2.748279 2.373374 3.459695 4.036277 3.632014 17 H 4.811606 3.796082 3.022180 3.022181 3.796082 18 H 5.520539 4.661848 4.413881 4.413881 4.661848 19 H 3.381059 3.632014 4.036278 3.459695 2.373374 20 O 3.789481 2.778885 2.932271 3.491103 3.741638 21 O 4.193018 3.741639 3.491104 2.932271 2.778885 22 H 3.849566 3.294801 2.191940 1.109389 2.146060 23 H 3.407645 2.146060 1.109389 2.191940 3.294802 6 7 8 9 10 6 C 0.000000 7 H 2.155600 0.000000 8 H 3.381403 2.505017 0.000000 9 H 3.483739 3.801446 2.580443 0.000000 10 H 2.995349 4.492983 4.214773 2.287525 0.000000 11 H 2.172136 4.295178 4.854866 4.214773 2.580443 12 H 1.085373 2.507473 4.295178 4.492983 3.801446 13 C 2.994540 3.308586 2.501660 3.784895 4.195280 14 C 4.568043 5.444299 4.107611 4.358344 4.358344 15 C 2.643268 3.812687 3.634392 4.195280 3.784894 16 H 3.381059 3.060422 2.456068 4.379237 5.058808 17 H 4.811606 5.769314 4.231994 3.890832 3.890832 18 H 5.520539 6.326454 4.970017 5.418679 5.418680 19 H 2.748279 4.049285 4.432210 5.058808 4.379236 20 O 4.193017 4.498559 2.927240 3.932960 4.560158 21 O 3.789481 5.106476 4.458036 4.560159 3.932960 22 H 3.407645 4.933527 4.170229 2.903983 1.769065 23 H 3.849566 4.304210 2.476896 1.769065 2.903983 11 12 13 14 15 11 H 0.000000 12 H 2.505018 0.000000 13 C 3.634391 3.812687 0.000000 14 C 4.107611 5.444299 2.320606 0.000000 15 C 2.501659 3.308587 1.431656 2.320606 0.000000 16 H 4.432209 4.049284 1.076217 3.221807 2.274283 17 H 4.231994 5.769314 2.999747 1.097716 2.999747 18 H 4.970017 6.326454 3.054259 1.098278 3.054259 19 H 2.456067 3.060422 2.274283 3.221807 1.076217 20 O 4.458035 5.106475 1.416205 1.451052 2.310731 21 O 2.927240 4.498559 2.310732 1.451052 1.416205 22 H 2.476896 4.304210 3.322516 2.751604 2.778467 23 H 4.170229 4.933527 2.778468 2.751604 3.322516 16 17 18 19 20 16 H 0.000000 17 H 3.960777 0.000000 18 H 3.766120 1.860639 0.000000 19 H 2.803829 3.960777 3.766120 0.000000 20 O 2.058876 2.082694 2.074756 3.281485 0.000000 21 O 3.281485 2.082694 2.074756 2.058876 2.328662 22 H 4.362077 2.272326 3.749893 3.539373 3.343933 23 H 3.539373 2.272325 3.749893 4.362077 2.404784 21 22 23 21 O 0.000000 22 H 2.404785 0.000000 23 H 3.343934 2.318457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066329 1.1037246 1.0281493 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6420599222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= -0.000089 0.000000 -0.000109 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106375072901E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.37D-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=1.51D-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 0.004408369 -0.008981558 -0.005142007 2 6 -0.029916141 -0.005832640 -0.011160760 3 6 0.001104859 0.000215203 0.001510173 4 6 0.001104849 -0.000215294 0.001510156 5 6 -0.029916221 0.005833008 -0.011160481 6 6 0.004408325 0.008981685 -0.005141831 7 1 0.001232976 0.000415295 0.001371764 8 1 0.000149885 -0.000120942 -0.000050145 9 1 0.000277307 0.000128495 -0.000271980 10 1 0.000277307 -0.000128489 -0.000271982 11 1 0.000149919 0.000120950 -0.000050138 12 1 0.001232974 -0.000415339 0.001371765 13 6 0.023919161 0.014285850 0.016992541 14 6 0.001708592 -0.000000050 -0.001017700 15 6 0.023919120 -0.014286382 0.016992166 16 1 -0.002387199 -0.001393363 -0.001834967 17 1 0.000019613 -0.000000009 -0.000054749 18 1 0.000152503 0.000000007 -0.000121304 19 1 -0.002387213 0.001393413 -0.001834935 20 8 0.000164288 -0.000857103 -0.001315598 21 8 0.000164424 0.000857301 -0.001315613 22 1 0.000106156 0.000107697 0.000497807 23 1 0.000106148 -0.000107735 0.000497818 ------------------------------------------------------------------- Cartesian Forces: Max 0.029916221 RMS 0.008108249 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 = 0.000015067 at pt 13 Maximum DWI gradient std dev = 0.011049255 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # 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 2.050168 0.686759 -0.691851 2 6 0 1.063320 1.344601 0.101498 3 6 0 0.724636 0.770830 1.456357 4 6 0 0.724636 -0.770868 1.456337 5 6 0 1.063320 -1.344604 0.101463 6 6 0 2.050168 -0.686741 -0.691869 7 1 0 2.662218 1.256785 -1.383277 8 1 0 0.955985 2.426828 0.025765 9 1 0 1.447516 1.144681 2.208175 10 1 0 1.447517 -1.144739 2.208145 11 1 0 0.955985 -2.426828 0.025702 12 1 0 2.662218 -1.256749 -1.383310 13 6 0 -0.568272 0.723767 -0.947493 14 6 0 -2.338840 -0.000005 0.377118 15 6 0 -0.568272 -0.723742 -0.947511 16 1 0 -0.396314 1.393137 -1.774550 17 1 0 -2.198094 -0.000018 1.465869 18 1 0 -3.380782 0.000000 0.029750 19 1 0 -0.396315 -1.393091 -1.774586 20 8 0 -1.677490 1.163965 -0.180768 21 8 0 -1.677490 -1.163960 -0.180798 22 1 0 -0.266459 -1.158493 1.770977 23 1 0 -0.266459 1.158448 1.771007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426894 0.000000 3 C 2.525648 1.509822 0.000000 4 C 2.914862 2.534858 1.541698 0.000000 5 C 2.393669 2.689205 2.534858 1.509822 0.000000 6 C 1.373500 2.393669 2.914862 2.525648 1.426894 7 H 1.085175 2.183745 3.471872 3.991116 3.395313 8 H 2.177165 1.090170 2.200555 3.510743 3.773718 9 H 2.997171 2.150736 1.107949 2.181088 3.283654 10 H 3.482463 3.283654 2.181088 1.107949 2.150736 11 H 3.377358 3.773718 3.510743 2.200555 1.090170 12 H 2.151730 3.395313 3.991116 3.471872 2.183745 13 C 2.631150 2.036642 2.729894 3.111903 2.835587 14 C 4.569216 3.668600 3.338238 3.338238 3.668600 15 C 2.985147 2.835588 3.111903 2.729894 2.036641 16 H 2.767035 2.377487 3.475997 4.046984 3.625629 17 H 4.814057 3.782372 3.022689 3.022690 3.782372 18 H 5.521554 4.643613 4.414051 4.414051 4.643613 19 H 3.388712 3.625629 4.046984 3.475997 2.377487 20 O 3.792672 2.761221 2.933418 3.491976 3.726206 21 O 4.193062 3.726206 3.491977 2.933418 2.761221 22 H 3.851913 3.289522 2.191699 1.109740 2.142481 23 H 3.413930 2.142481 1.109740 2.191699 3.289522 6 7 8 9 10 6 C 0.000000 7 H 2.151730 0.000000 8 H 3.377358 2.503124 0.000000 9 H 3.482464 3.792967 2.578452 0.000000 10 H 2.997171 4.487887 4.214317 2.289420 0.000000 11 H 2.177165 4.297146 4.853656 4.214318 2.578452 12 H 1.085175 2.513534 4.297146 4.487887 3.792966 13 C 2.985147 3.303041 2.484152 3.768131 4.184826 14 C 4.569216 5.448770 4.107169 4.358850 4.358850 15 C 2.631150 3.814242 3.632729 4.184826 3.768131 16 H 3.388712 3.086472 2.477573 4.395856 5.069752 17 H 4.814058 5.772333 4.232222 3.892536 3.892536 18 H 5.521555 6.331983 4.969614 5.419253 5.419253 19 H 2.767035 4.065660 4.434159 5.069753 4.395855 20 O 4.193062 4.504188 2.927912 3.933584 4.560996 21 O 3.792673 5.112634 4.457759 4.560996 3.933584 22 H 3.413930 4.935589 4.170691 2.904044 1.768903 23 H 3.851914 4.305383 2.479723 1.768903 2.904044 11 12 13 14 15 11 H 0.000000 12 H 2.503125 0.000000 13 C 3.632728 3.814242 0.000000 14 C 4.107169 5.448770 2.326661 0.000000 15 C 2.484151 3.303041 1.447509 2.326661 0.000000 16 H 4.434158 4.065659 1.077799 3.216198 2.279197 17 H 4.232222 5.772333 3.000750 1.097811 3.000750 18 H 4.969614 6.331983 3.064156 1.098320 3.064157 19 H 2.477572 3.086472 2.279197 3.216198 1.077799 20 O 4.457759 5.112634 1.418452 1.450326 2.319849 21 O 2.927912 4.504189 2.319849 1.450326 1.418452 22 H 2.479723 4.305384 3.320251 2.753126 2.769526 23 H 4.170691 4.935589 2.769527 2.753126 3.320251 16 17 18 19 20 16 H 0.000000 17 H 3.960759 0.000000 18 H 3.755446 1.860427 0.000000 19 H 2.786228 3.960759 3.755446 0.000000 20 O 2.057686 2.082618 2.073725 3.274172 0.000000 21 O 3.274172 2.082619 2.073725 2.057687 2.327925 22 H 4.370176 2.272965 3.751398 3.555688 3.345762 23 H 3.555688 2.272964 3.751398 4.370177 2.408414 21 22 23 21 O 0.000000 22 H 2.408415 0.000000 23 H 3.345762 2.316941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097214 1.1066282 1.0304598 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7778102886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= -0.000062 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) = -0.168385577411E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.88D-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 0.005336983 -0.010198430 -0.006523102 2 6 -0.040970237 -0.008420981 -0.016337456 3 6 0.001360843 0.000226092 0.001896324 4 6 0.001360834 -0.000226182 0.001896329 5 6 -0.040970276 0.008421467 -0.016337167 6 6 0.005336929 0.010198592 -0.006522861 7 1 0.001749069 0.000625265 0.001981943 8 1 0.000135607 -0.000188388 -0.000091234 9 1 0.000444618 0.000224820 -0.000489182 10 1 0.000444617 -0.000224809 -0.000489186 11 1 0.000135628 0.000188390 -0.000091223 12 1 0.001749065 -0.000625324 0.001981934 13 6 0.033043616 0.018546690 0.023827719 14 6 0.002567601 -0.000000017 -0.001514240 15 6 0.033043608 -0.018547361 0.023827223 16 1 -0.003059347 -0.001982942 -0.002305263 17 1 0.000024267 -0.000000007 -0.000079337 18 1 0.000223337 0.000000004 -0.000187693 19 1 -0.003059358 0.001983002 -0.002305217 20 8 0.000387709 -0.001221285 -0.001841947 21 8 0.000387807 0.001221440 -0.001841933 22 1 0.000163541 0.000170492 0.000772784 23 1 0.000163540 -0.000170528 0.000772785 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970276 RMS 0.011082378 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006533673 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # 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 2.052228 0.682858 -0.694439 2 6 0 1.046354 1.341031 0.094543 3 6 0 0.725157 0.770907 1.457084 4 6 0 0.725156 -0.770944 1.457064 5 6 0 1.046354 -1.341034 0.094508 6 6 0 2.052228 -0.682840 -0.694457 7 1 0 2.671021 1.260045 -1.373342 8 1 0 0.956343 2.425888 0.025212 9 1 0 1.449920 1.145913 2.205405 10 1 0 1.449920 -1.145971 2.205375 11 1 0 0.956342 -2.425889 0.025149 12 1 0 2.671021 -1.260010 -1.373375 13 6 0 -0.554553 0.731192 -0.937477 14 6 0 -2.337727 -0.000005 0.376467 15 6 0 -0.554553 -0.731168 -0.937496 16 1 0 -0.410666 1.383537 -1.785741 17 1 0 -2.197973 -0.000019 1.465460 18 1 0 -3.379627 0.000000 0.028772 19 1 0 -0.410666 -1.383491 -1.785776 20 8 0 -1.677328 1.163576 -0.181346 21 8 0 -1.677329 -1.163571 -0.181376 22 1 0 -0.265578 -1.157629 1.775015 23 1 0 -0.265578 1.157583 1.775045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437869 0.000000 3 C 2.529411 1.511532 0.000000 4 C 2.916097 2.533786 1.541851 0.000000 5 C 2.393817 2.682066 2.533787 1.511532 0.000000 6 C 1.365698 2.393817 2.916098 2.529411 1.437869 7 H 1.084877 2.191070 3.469431 3.990301 3.399962 8 H 2.181059 1.090790 2.200606 3.510468 3.768635 9 H 2.997714 2.157933 1.107202 2.181660 3.286892 10 H 3.480849 3.286892 2.181660 1.107202 2.157933 11 H 3.373882 3.768635 3.510468 2.200606 1.090790 12 H 2.149092 3.399962 3.990301 3.469431 2.191070 13 C 2.618532 1.999968 2.715355 3.102885 2.814608 14 C 4.569994 3.651009 3.338157 3.338157 3.651009 15 C 2.975543 2.814608 3.102885 2.715355 1.999968 16 H 2.783476 2.379113 3.490174 4.055572 3.616840 17 H 4.816190 3.768751 3.023091 3.023091 3.768751 18 H 5.522172 4.625149 4.414025 4.414025 4.625149 19 H 3.395094 3.616840 4.055572 3.490174 2.379113 20 O 3.795253 2.743365 2.934378 3.492662 3.710473 21 O 4.193105 3.710474 3.492662 2.934378 2.743365 22 H 3.854584 3.284579 2.191321 1.110033 2.139838 23 H 3.419933 2.139838 1.110033 2.191321 3.284579 6 7 8 9 10 6 C 0.000000 7 H 2.149092 0.000000 8 H 3.373882 2.501053 0.000000 9 H 3.480849 3.783060 2.575887 0.000000 10 H 2.997714 4.481876 4.213657 2.291884 0.000000 11 H 2.181059 4.299071 4.851777 4.213657 2.575887 12 H 1.084877 2.520056 4.299071 4.481877 3.783060 13 C 2.975543 3.297574 2.466084 3.750681 4.173628 14 C 4.569994 5.453175 4.105999 4.359405 4.359405 15 C 2.618533 3.815655 3.629961 4.173628 3.750681 16 H 3.395094 3.111610 2.496950 4.409930 5.078306 17 H 4.816191 5.775262 4.231907 3.894586 3.894586 18 H 5.522172 6.337506 4.968458 5.419905 5.419905 19 H 2.783476 4.081076 4.433933 5.078306 4.409930 20 O 4.193105 4.509800 2.927852 3.934027 4.561811 21 O 3.795253 5.118871 4.456806 4.561812 3.934028 22 H 3.419933 4.937703 4.170911 2.904217 1.768695 23 H 3.854585 4.306559 2.482660 1.768695 2.904218 11 12 13 14 15 11 H 0.000000 12 H 2.501053 0.000000 13 C 3.629961 3.815655 0.000000 14 C 4.105999 5.453175 2.332554 0.000000 15 C 2.466083 3.297574 1.462361 2.332554 0.000000 16 H 4.433932 4.081076 1.079726 3.209812 2.283025 17 H 4.231908 5.775263 3.001600 1.097923 3.001600 18 H 4.968458 6.337506 3.073975 1.098384 3.073975 19 H 2.496949 3.111610 2.283025 3.209812 1.079726 20 O 4.456805 5.118871 1.421026 1.449552 2.328614 21 O 2.927853 4.509801 2.328614 1.449552 1.421026 22 H 2.482660 4.306559 3.317946 2.754964 2.760994 23 H 4.170911 4.937704 2.760994 2.754964 3.317946 16 17 18 19 20 16 H 0.000000 17 H 3.959671 0.000000 18 H 3.744511 1.860209 0.000000 19 H 2.767028 3.959671 3.744511 0.000000 20 O 2.055942 2.082544 2.072650 3.265912 0.000000 21 O 3.265912 2.082545 2.072650 2.055942 2.327147 22 H 4.376934 2.273771 3.753234 3.570896 3.347891 23 H 3.570896 2.273770 3.753234 4.376934 2.412579 21 22 23 21 O 0.000000 22 H 2.412579 0.000000 23 H 3.347891 2.315212 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131907 1.1097475 1.0328680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9396386436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.245739583963E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.005238670 -0.009499926 -0.006918295 2 6 -0.047979328 -0.010490502 -0.020493315 3 6 0.001310527 0.000174893 0.001886820 4 6 0.001310517 -0.000174977 0.001886833 5 6 -0.047979355 0.010491079 -0.020492990 6 6 0.005238617 0.009500101 -0.006918063 7 1 0.002087521 0.000784138 0.002463757 8 1 0.000008052 -0.000290930 -0.000165508 9 1 0.000628249 0.000326146 -0.000766393 10 1 0.000628248 -0.000326128 -0.000766399 11 1 0.000008067 0.000290934 -0.000165493 12 1 0.002087517 -0.000784209 0.002463741 13 6 0.039081424 0.020274649 0.028633820 14 6 0.003344325 0.000000000 -0.001933914 15 6 0.039081421 -0.020275426 0.028633273 16 1 -0.003255631 -0.002449068 -0.002310339 17 1 0.000031480 -0.000000005 -0.000101214 18 1 0.000287857 0.000000003 -0.000245061 19 1 -0.003255637 0.002449127 -0.002310279 20 8 0.000815263 -0.001498460 -0.002226441 21 8 0.000815349 0.001498597 -0.002226414 22 1 0.000233424 0.000215326 0.001035940 23 1 0.000233423 -0.000215364 0.001035936 ------------------------------------------------------------------- Cartesian Forces: Max 0.047979355 RMS 0.012979336 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004540229 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # 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 2.053900 0.679825 -0.696754 2 6 0 1.029382 1.337212 0.087078 3 6 0 0.725565 0.770952 1.457676 4 6 0 0.725565 -0.770990 1.457656 5 6 0 1.029382 -1.337215 0.087043 6 6 0 2.053900 -0.679807 -0.696772 7 1 0 2.679932 1.263498 -1.362746 8 1 0 0.955976 2.424583 0.024360 9 1 0 1.452827 1.147412 2.201740 10 1 0 1.452827 -1.147469 2.201710 11 1 0 0.955975 -2.424584 0.024297 12 1 0 2.679932 -1.263463 -1.362779 13 6 0 -0.540680 0.738077 -0.927191 14 6 0 -2.336482 -0.000005 0.375757 15 6 0 -0.540680 -0.738054 -0.927209 16 1 0 -0.423545 1.373309 -1.795035 17 1 0 -2.197826 -0.000019 1.465013 18 1 0 -3.378348 0.000000 0.027689 19 1 0 -0.423545 -1.373263 -1.795071 20 8 0 -1.677053 1.163169 -0.181945 21 8 0 -1.677054 -1.163164 -0.181975 22 1 0 -0.264494 -1.156718 1.779650 23 1 0 -0.264494 1.156672 1.779680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447822 0.000000 3 C 2.532656 1.513769 0.000000 4 C 2.917331 2.532845 1.541941 0.000000 5 C 2.394248 2.674427 2.532845 1.513769 0.000000 6 C 1.359631 2.394248 2.917331 2.532656 1.447822 7 H 1.084498 2.198121 3.466545 3.989155 3.404396 8 H 2.183947 1.091648 2.200450 3.509859 3.763036 9 H 2.996864 2.164977 1.106465 2.182392 3.290079 10 H 3.478705 3.290079 2.182392 1.106465 2.164977 11 H 3.370861 3.763036 3.509859 2.200450 1.091648 12 H 2.147527 3.404396 3.989155 3.466545 2.198121 13 C 2.605444 1.962854 2.700379 3.093243 2.792956 14 C 4.570328 3.633253 3.337822 3.337822 3.633253 15 C 2.965692 2.792956 3.093243 2.700378 1.962854 16 H 2.797297 2.377950 3.501916 4.061831 3.605573 17 H 4.817945 3.755231 3.023353 3.023353 3.755231 18 H 5.522345 4.606490 4.413766 4.413766 4.606490 19 H 3.399882 3.605573 4.061831 3.501916 2.377950 20 O 3.797191 2.725336 2.935092 3.493112 3.694464 21 O 4.193044 3.694464 3.493113 2.935092 2.725336 22 H 3.857514 3.280031 2.190843 1.110262 2.138133 23 H 3.425647 2.138132 1.110262 2.190843 3.280031 6 7 8 9 10 6 C 0.000000 7 H 2.147527 0.000000 8 H 3.370861 2.498840 0.000000 9 H 3.478705 3.771581 2.572744 0.000000 10 H 2.996864 4.474806 4.212751 2.294881 0.000000 11 H 2.183947 4.300914 4.849166 4.212751 2.572744 12 H 1.084498 2.526961 4.300914 4.474807 3.771580 13 C 2.965692 3.292129 2.447392 3.732537 4.161655 14 C 4.570328 5.457402 4.103947 4.360005 4.360005 15 C 2.605444 3.816836 3.625980 4.161655 3.732536 16 H 3.399882 3.135362 2.513653 4.421087 5.084198 17 H 4.817945 5.777994 4.230915 3.897003 3.897003 18 H 5.522345 6.342908 4.966385 5.420637 5.420637 19 H 2.797297 4.095239 4.431370 5.084198 4.421087 20 O 4.193044 4.515271 2.926870 3.934254 4.562566 21 O 3.797192 5.125059 4.455036 4.562566 3.934254 22 H 3.425647 4.939811 4.170888 2.904542 1.768449 23 H 3.857514 4.307655 2.485617 1.768449 2.904543 11 12 13 14 15 11 H 0.000000 12 H 2.498840 0.000000 13 C 3.625980 3.816836 0.000000 14 C 4.103947 5.457402 2.338235 0.000000 15 C 2.447392 3.292129 1.476131 2.338235 0.000000 16 H 4.431369 4.095238 1.081848 3.202758 2.285759 17 H 4.230915 5.777994 3.002259 1.098046 3.002259 18 H 4.966385 6.342909 3.083652 1.098470 3.083653 19 H 2.513652 3.135363 2.285759 3.202758 1.081848 20 O 4.455036 5.125059 1.423882 1.448741 2.336966 21 O 2.926871 4.515272 2.336966 1.448741 1.423882 22 H 2.485617 4.307655 3.315647 2.757179 2.752934 23 H 4.170888 4.939812 2.752934 2.757179 3.315647 16 17 18 19 20 16 H 0.000000 17 H 3.957527 0.000000 18 H 3.733519 1.859982 0.000000 19 H 2.746572 3.957527 3.733519 0.000000 20 O 2.053656 2.082469 2.071548 3.256831 0.000000 21 O 3.256831 2.082470 2.071548 2.053656 2.326333 22 H 4.382318 2.274802 3.755457 3.584803 3.350381 23 H 3.584804 2.274801 3.755456 4.382318 2.417300 21 22 23 21 O 0.000000 22 H 2.417300 0.000000 23 H 3.350381 2.313390 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171037 1.1131046 1.0353948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1310827023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.332414253408E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004502794 -0.007971772 -0.006684002 2 6 -0.052006038 -0.012076039 -0.023654177 3 6 0.001065385 0.000096114 0.001578342 4 6 0.001065377 -0.000096186 0.001578359 5 6 -0.052006059 0.012076686 -0.023653817 6 6 0.004502745 0.007971942 -0.006683805 7 1 0.002281047 0.000895998 0.002837663 8 1 -0.000195400 -0.000405318 -0.000261726 9 1 0.000815903 0.000418422 -0.001071852 10 1 0.000815901 -0.000418396 -0.001071860 11 1 -0.000195386 0.000405325 -0.000261709 12 1 0.002281042 -0.000896077 0.002837643 13 6 0.042723189 0.020307386 0.031852842 14 6 0.004034125 0.000000011 -0.002273486 15 6 0.042723186 -0.020308235 0.031852291 16 1 -0.003109762 -0.002770532 -0.002033282 17 1 0.000042510 -0.000000003 -0.000120109 18 1 0.000345406 0.000000003 -0.000292651 19 1 -0.003109766 0.002770585 -0.002033213 20 8 0.001400384 -0.001696205 -0.002494712 21 8 0.001400465 0.001696333 -0.002494677 22 1 0.000311476 0.000237248 0.001273971 23 1 0.000311476 -0.000237290 0.001273966 ------------------------------------------------------------------- Cartesian Forces: Max 0.052006059 RMS 0.014096817 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257935 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # 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 2.055180 0.677503 -0.698802 2 6 0 1.012432 1.333172 0.079168 3 6 0 0.725854 0.770968 1.458102 4 6 0 0.725854 -0.771006 1.458082 5 6 0 1.012432 -1.333174 0.079133 6 6 0 2.055180 -0.677485 -0.698819 7 1 0 2.688859 1.267104 -1.351487 8 1 0 0.954779 2.422913 0.023167 9 1 0 1.456277 1.149147 2.197112 10 1 0 1.456277 -1.149204 2.197081 11 1 0 0.954779 -2.422913 0.023104 12 1 0 2.688859 -1.267069 -1.351520 13 6 0 -0.526720 0.744413 -0.916659 14 6 0 -2.335101 -0.000005 0.374989 15 6 0 -0.526720 -0.744390 -0.916679 16 1 0 -0.434714 1.362645 -1.802394 17 1 0 -2.197638 -0.000019 1.464527 18 1 0 -3.376935 0.000000 0.026502 19 1 0 -0.434714 -1.362599 -1.802429 20 8 0 -1.676640 1.162746 -0.182563 21 8 0 -1.676641 -1.162741 -0.182593 22 1 0 -0.263168 -1.155818 1.784872 23 1 0 -0.263168 1.155772 1.784902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456867 0.000000 3 C 2.535366 1.516463 0.000000 4 C 2.918465 2.532014 1.541974 0.000000 5 C 2.394855 2.666347 2.532015 1.516463 0.000000 6 C 1.354989 2.394855 2.918465 2.535366 1.456867 7 H 1.084055 2.204891 3.463139 3.987601 3.408596 8 H 2.185995 1.092700 2.200083 3.508918 3.756946 9 H 2.994569 2.171761 1.105745 2.183271 3.293137 10 H 3.475872 3.293137 2.183271 1.105745 2.171761 11 H 3.368177 3.756946 3.508918 2.200083 1.092700 12 H 2.146847 3.408596 3.987601 3.463139 2.204891 13 C 2.591939 1.925435 2.684984 3.082991 2.770733 14 C 4.570187 3.615363 3.337210 3.337211 3.615363 15 C 2.955581 2.770734 3.082991 2.684984 1.925435 16 H 2.808364 2.373895 3.511102 4.065721 3.591910 17 H 4.819283 3.741813 3.023452 3.023453 3.741813 18 H 5.522042 4.587665 4.413247 4.413247 4.587665 19 H 3.402879 3.591911 4.065721 3.511102 2.373895 20 O 3.798480 2.707150 2.935515 3.493292 3.678208 21 O 4.192787 3.678209 3.493293 2.935516 2.707150 22 H 3.860627 3.275920 2.190307 1.110422 2.137324 23 H 3.431073 2.137324 1.110422 2.190308 3.275920 6 7 8 9 10 6 C 0.000000 7 H 2.146847 0.000000 8 H 3.368177 2.496518 0.000000 9 H 3.475872 3.758420 2.569049 0.000000 10 H 2.994569 4.466558 4.211582 2.298352 0.000000 11 H 2.185995 4.302646 4.845826 4.211582 2.569049 12 H 1.084055 2.534173 4.302646 4.466558 3.758420 13 C 2.955581 3.286674 2.428060 3.713712 4.148909 14 C 4.570187 5.461360 4.100929 4.360645 4.360645 15 C 2.591939 3.817737 3.620767 4.148910 3.713712 16 H 3.402878 3.157396 2.527357 4.429162 5.087341 17 H 4.819283 5.780431 4.229166 3.899789 3.899790 18 H 5.522042 6.348091 4.963292 5.421442 5.421442 19 H 2.808364 4.107967 4.426465 5.087341 4.429162 20 O 4.192786 4.520493 2.924844 3.934235 4.563222 21 O 3.798480 5.131087 4.452373 4.563222 3.934236 22 H 3.431073 4.941838 4.170649 2.905047 1.768178 23 H 3.860627 4.308572 2.488524 1.768178 2.905047 11 12 13 14 15 11 H 0.000000 12 H 2.496518 0.000000 13 C 3.620767 3.817737 0.000000 14 C 4.100929 5.461360 2.343663 0.000000 15 C 2.428059 3.286675 1.488803 2.343663 0.000000 16 H 4.426464 4.107967 1.084067 3.195197 2.287478 17 H 4.229166 5.780431 3.002697 1.098175 3.002697 18 H 4.963292 6.348092 3.093126 1.098573 3.093126 19 H 2.527356 3.157397 2.287477 3.195197 1.084067 20 O 4.452372 5.131086 1.426961 1.447903 2.344869 21 O 2.924844 4.520494 2.344869 1.447903 1.426961 22 H 2.488524 4.308572 3.313398 2.759815 2.745379 23 H 4.170649 4.941838 2.745379 2.759814 3.313398 16 17 18 19 20 16 H 0.000000 17 H 3.954431 0.000000 18 H 3.722678 1.859747 0.000000 19 H 2.725244 3.954431 3.722678 0.000000 20 O 2.050901 2.082394 2.070432 3.247109 0.000000 21 O 3.247109 2.082394 2.070432 2.050901 2.325488 22 H 4.386406 2.276107 3.758101 3.597348 3.353273 23 H 3.597349 2.276107 3.758101 4.386406 2.422575 21 22 23 21 O 0.000000 22 H 2.422575 0.000000 23 H 3.353273 2.311590 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214938 1.1167108 1.0380524 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3540829864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424247487457E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-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=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-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 0.003457821 -0.006323414 -0.006117152 2 6 -0.053956866 -0.013188974 -0.025869901 3 6 0.000726014 0.000012819 0.001067154 4 6 0.000726007 -0.000012875 0.001067175 5 6 -0.053956877 0.013189668 -0.025869517 6 6 0.003457774 0.006323571 -0.006116994 7 1 0.002366214 0.000968309 0.003127202 8 1 -0.000435721 -0.000512722 -0.000366993 9 1 0.000996172 0.000492877 -0.001379058 10 1 0.000996171 -0.000492842 -0.001379069 11 1 -0.000435710 0.000512731 -0.000366973 12 1 0.002366208 -0.000968395 0.003127179 13 6 0.044565720 0.019375525 0.033857408 14 6 0.004636697 0.000000019 -0.002534920 15 6 0.044565716 -0.019376414 0.033856878 16 1 -0.002749991 -0.002957808 -0.001621602 17 1 0.000057158 -0.000000002 -0.000135973 18 1 0.000396583 0.000000003 -0.000331820 19 1 -0.002749992 0.002957850 -0.001621527 20 8 0.002091598 -0.001828203 -0.002672242 21 8 0.002091672 0.001828322 -0.002672201 22 1 0.000393816 0.000236290 0.001476476 23 1 0.000393815 -0.000236335 0.001476469 ------------------------------------------------------------------- Cartesian Forces: Max 0.053956877 RMS 0.014669051 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425528 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # 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 2.056080 0.675738 -0.700594 2 6 0 0.995525 1.328950 0.070890 3 6 0 0.726024 0.770959 1.458338 4 6 0 0.726024 -0.770997 1.458318 5 6 0 0.995524 -1.328952 0.070856 6 6 0 2.056080 -0.675720 -0.700611 7 1 0 2.697734 1.270831 -1.339549 8 1 0 0.952701 2.420906 0.021611 9 1 0 1.460291 1.151080 2.191483 10 1 0 1.460291 -1.151137 2.191453 11 1 0 0.952701 -2.420907 0.021548 12 1 0 2.697734 -1.270797 -1.339582 13 6 0 -0.512741 0.750220 -0.905913 14 6 0 -2.333577 -0.000005 0.374170 15 6 0 -0.512741 -0.750197 -0.905933 16 1 0 -0.444049 1.351716 -1.807903 17 1 0 -2.197394 -0.000019 1.463999 18 1 0 -3.375378 0.000000 0.025211 19 1 0 -0.444050 -1.351670 -1.807938 20 8 0 -1.676068 1.162310 -0.183199 21 8 0 -1.676069 -1.162305 -0.183229 22 1 0 -0.261570 -1.154980 1.790651 23 1 0 -0.261570 1.154934 1.790681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465146 0.000000 3 C 2.537539 1.519538 0.000000 4 C 2.919416 2.531277 1.541956 0.000000 5 C 2.395558 2.657903 2.531277 1.519538 0.000000 6 C 1.351458 2.395558 2.919416 2.537538 1.465146 7 H 1.083568 2.211388 3.459145 3.985569 3.412570 8 H 2.187381 1.093906 2.199521 3.507671 3.750426 9 H 2.990823 2.178201 1.105053 2.184275 3.296001 10 H 3.472228 3.296001 2.184275 1.105053 2.178201 11 H 3.365731 3.750426 3.507671 2.199521 1.093906 12 H 2.146864 3.412570 3.985570 3.459145 2.211388 13 C 2.578089 1.887840 2.669205 3.072170 2.748072 14 C 4.569555 3.597363 3.336310 3.336310 3.597362 15 C 2.945216 2.748073 3.072170 2.669204 1.887840 16 H 2.816687 2.367014 3.517766 4.067331 3.576044 17 H 4.820181 3.728490 3.023377 3.023378 3.728490 18 H 5.521245 4.568696 4.412451 4.412451 4.568696 19 H 3.404004 3.576044 4.067331 3.517766 2.367014 20 O 3.799128 2.688817 2.935616 3.493178 3.661739 21 O 4.192255 3.661740 3.493179 2.935617 2.688817 22 H 3.863850 3.272274 2.189753 1.110509 2.137346 23 H 3.436216 2.137346 1.110509 2.189753 3.272274 6 7 8 9 10 6 C 0.000000 7 H 2.146864 0.000000 8 H 3.365731 2.494107 0.000000 9 H 3.472229 3.743500 2.564849 0.000000 10 H 2.990823 4.457036 4.210148 2.302216 0.000000 11 H 2.187381 4.304261 4.841813 4.210149 2.564849 12 H 1.083568 2.541628 4.304261 4.457036 3.743500 13 C 2.945216 3.281193 2.408115 3.694240 4.135419 14 C 4.569555 5.464975 4.096917 4.361314 4.361314 15 C 2.578090 3.818342 3.614382 4.135419 3.694240 16 H 3.404003 3.177531 2.537953 4.434169 5.087792 17 H 4.820181 5.782493 4.226637 3.902937 3.902938 18 H 5.521245 6.352973 4.959140 5.422307 5.422307 19 H 2.816687 4.119188 4.419332 5.087793 4.434169 20 O 4.192254 4.525381 2.921719 3.933953 4.563743 21 O 3.799129 5.136865 4.448797 4.563743 3.933953 22 H 3.436216 4.943703 4.170243 2.905750 1.767898 23 H 3.863850 4.309206 2.491335 1.767898 2.905750 11 12 13 14 15 11 H 0.000000 12 H 2.494107 0.000000 13 C 3.614382 3.818342 0.000000 14 C 4.096918 5.464975 2.348807 0.000000 15 C 2.408114 3.281193 1.500417 2.348807 0.000000 16 H 4.419331 4.119187 1.086325 3.187304 2.288298 17 H 4.226637 5.782493 3.002898 1.098305 3.002898 18 H 4.959140 6.352974 3.102339 1.098690 3.102340 19 H 2.537952 3.177531 2.288298 3.187304 1.086325 20 O 4.448796 5.136864 1.430197 1.447049 2.352308 21 O 2.921719 4.525381 2.352309 1.447049 1.430197 22 H 2.491335 4.309206 3.311244 2.762897 2.738339 23 H 4.170243 4.943703 2.738339 2.762897 3.311244 16 17 18 19 20 16 H 0.000000 17 H 3.950538 0.000000 18 H 3.712160 1.859504 0.000000 19 H 2.703386 3.950538 3.712160 0.000000 20 O 2.047782 2.082318 2.069312 3.236933 0.000000 21 O 3.236934 2.082318 2.069312 2.047781 2.324614 22 H 4.389353 2.277730 3.761191 3.608577 3.356594 23 H 3.608577 2.277729 3.761190 4.389353 2.428386 21 22 23 21 O 0.000000 22 H 2.428387 0.000000 23 H 3.356594 2.309914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263654 1.1205687 1.0408459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6091433334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.518296429487E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=3.84D-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=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002297358 -0.004861319 -0.005391186 2 6 -0.054379887 -0.013840873 -0.027193857 3 6 0.000359873 -0.000062972 0.000432246 4 6 0.000359866 0.000062936 0.000432269 5 6 -0.054379891 0.013841591 -0.027193456 6 6 0.002297314 0.004861458 -0.005391065 7 1 0.002370415 0.001008005 0.003348653 8 1 -0.000683020 -0.000600812 -0.000471555 9 1 0.001160667 0.000545321 -0.001669764 10 1 0.001160666 -0.000545279 -0.001669776 11 1 -0.000683011 0.000600824 -0.000471533 12 1 0.002370409 -0.001008097 0.003348629 13 6 0.044992291 0.017921654 0.034875201 14 6 0.005154355 0.000000025 -0.002723994 15 6 0.044992283 -0.017922561 0.034874706 16 1 -0.002274146 -0.003031222 -0.001172080 17 1 0.000074810 -0.000000001 -0.000148951 18 1 0.000442133 0.000000003 -0.000363981 19 1 -0.002274146 0.003031253 -0.001172004 20 8 0.002843604 -0.001904387 -0.002777305 21 8 0.002843675 0.001904499 -0.002777261 22 1 0.000477191 0.000215476 0.001638035 23 1 0.000477190 -0.000215523 0.001638029 ------------------------------------------------------------------- Cartesian Forces: Max 0.054379891 RMS 0.014829400 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905291 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # 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 2.056613 0.674393 -0.702147 2 6 0 0.978670 1.324591 0.062323 3 6 0 0.726082 0.770928 1.458364 4 6 0 0.726082 -0.770966 1.458344 5 6 0 0.978669 -1.324593 0.062289 6 6 0 2.056613 -0.674375 -0.702165 7 1 0 2.706514 1.274660 -1.326893 8 1 0 0.949727 2.418610 0.019679 9 1 0 1.464885 1.153167 2.184827 10 1 0 1.464885 -1.153223 2.184796 11 1 0 0.949727 -2.418611 0.019616 12 1 0 2.706514 -1.274626 -1.326926 13 6 0 -0.498806 0.755531 -0.894981 14 6 0 -2.331904 -0.000005 0.373302 15 6 0 -0.498807 -0.755508 -0.895001 16 1 0 -0.451527 1.340652 -1.811725 17 1 0 -2.197079 -0.000019 1.463429 18 1 0 -3.373660 0.000000 0.023812 19 1 0 -0.451527 -1.340605 -1.811759 20 8 0 -1.675316 1.161861 -0.183852 21 8 0 -1.675317 -1.161856 -0.183882 22 1 0 -0.259668 -1.154250 1.796959 23 1 0 -0.259668 1.154204 1.796989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472798 0.000000 3 C 2.539181 1.522916 0.000000 4 C 2.920120 2.530619 1.541894 0.000000 5 C 2.396303 2.649183 2.530620 1.522916 0.000000 6 C 1.348769 2.396303 2.920120 2.539181 1.472798 7 H 1.083051 2.217625 3.454492 3.982994 3.416341 8 H 2.188269 1.095233 2.198793 3.506162 3.743557 9 H 2.985630 2.184219 1.104393 2.185382 3.298615 10 H 3.467675 3.298615 2.185382 1.104393 2.184219 11 H 3.363453 3.743557 3.506162 2.198793 1.095233 12 H 2.147416 3.416341 3.982994 3.454492 2.217625 13 C 2.563969 1.850188 2.653078 3.060831 2.725108 14 C 4.568422 3.579268 3.335112 3.335112 3.579268 15 C 2.934617 2.725109 3.060831 2.653078 1.850188 16 H 2.822379 2.357494 3.522049 4.066822 3.558218 17 H 4.820627 3.715248 3.023120 3.023120 3.715248 18 H 5.519935 4.549594 4.411367 4.411367 4.549594 19 H 3.403266 3.558218 4.066822 3.522049 2.357493 20 O 3.799151 2.670342 2.935373 3.492756 3.645089 21 O 4.191385 3.645090 3.492756 2.935373 2.670342 22 H 3.867121 3.269112 2.189215 1.110527 2.138124 23 H 3.441083 2.138124 1.110527 2.189215 3.269112 6 7 8 9 10 6 C 0.000000 7 H 2.147416 0.000000 8 H 3.363453 2.491622 0.000000 9 H 3.467675 3.726738 2.560195 0.000000 10 H 2.985629 4.446147 4.208458 2.306390 0.000000 11 H 2.188269 4.305768 4.837222 4.208458 2.560195 12 H 1.083050 2.549285 4.305768 4.446147 3.726738 13 C 2.934617 3.275686 2.387611 3.674155 4.121220 14 C 4.568422 5.468188 4.091925 4.361998 4.361999 15 C 2.563969 3.818664 3.606927 4.121221 3.674154 16 H 3.403266 3.195722 2.545496 4.436238 5.085689 17 H 4.820627 5.784110 4.223336 3.906435 3.906435 18 H 5.519936 6.357490 4.953925 5.423218 5.423219 19 H 2.822380 4.128914 4.410145 5.085689 4.436238 20 O 4.191384 4.529868 2.917481 3.933392 4.564096 21 O 3.799151 5.142327 4.444326 4.564097 3.933393 22 H 3.441083 4.945330 4.169735 2.906664 1.767626 23 H 3.867121 4.309452 2.494031 1.767626 2.906665 11 12 13 14 15 11 H 0.000000 12 H 2.491622 0.000000 13 C 3.606926 3.818664 0.000000 14 C 4.091925 5.468189 2.353640 0.000000 15 C 2.387610 3.275687 1.511040 2.353640 0.000000 16 H 4.410145 4.128914 1.088586 3.179232 2.288341 17 H 4.223337 5.784110 3.002846 1.098433 3.002846 18 H 4.953925 6.357490 3.111237 1.098818 3.111237 19 H 2.545495 3.195722 2.288341 3.179232 1.088586 20 O 4.444326 5.142326 1.433521 1.446188 2.359282 21 O 2.917481 4.529868 2.359282 1.446188 1.433521 22 H 2.494031 4.309452 3.309229 2.766450 2.731818 23 H 4.169736 4.945330 2.731818 2.766450 3.309229 16 17 18 19 20 16 H 0.000000 17 H 3.946008 0.000000 18 H 3.702081 1.859258 0.000000 19 H 2.681257 3.946008 3.702081 0.000000 20 O 2.044406 2.082243 2.068192 3.226465 0.000000 21 O 3.226465 2.082243 2.068192 2.044406 2.323717 22 H 4.391349 2.279705 3.764743 3.618616 3.360364 23 H 3.618617 2.279705 3.764743 4.391349 2.434717 21 22 23 21 O 0.000000 22 H 2.434718 0.000000 23 H 3.360364 2.308454 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317049 1.1246780 1.0437764 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8959739276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.612264528508E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001125009 -0.003668249 -0.004595622 2 6 -0.053560962 -0.014038568 -0.027666655 3 6 0.000009921 -0.000125857 -0.000263636 4 6 0.000009915 0.000125841 -0.000263612 5 6 -0.053560957 0.014039291 -0.027666247 6 6 0.001124967 0.003668367 -0.004595530 7 1 0.002312425 0.001020577 0.003510848 8 1 -0.000915927 -0.000661896 -0.000568003 9 1 0.001303583 0.000574277 -0.001930940 10 1 0.001303582 -0.000574228 -0.001930953 11 1 -0.000915920 0.000661911 -0.000567980 12 1 0.002312419 -0.001020672 0.003510822 13 6 0.044221106 0.016181340 0.035020388 14 6 0.005589149 0.000000028 -0.002847360 15 6 0.044221092 -0.016182243 0.035019936 16 1 -0.001753084 -0.003012577 -0.000743544 17 1 0.000094794 -0.000000001 -0.000159214 18 1 0.000482376 0.000000003 -0.000390087 19 1 -0.001753083 0.003012597 -0.000743467 20 8 0.003615986 -0.001930238 -0.002821071 21 8 0.003616054 0.001930346 -0.002821026 22 1 0.000558777 0.000178919 0.001756480 23 1 0.000558777 -0.000178968 0.001756475 ------------------------------------------------------------------- Cartesian Forces: Max 0.053560962 RMS 0.014643434 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= -0.0010588977 Current lowest Hessian eigenvalue = 0.0006211598 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579531 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # 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 2.056788 0.673362 -0.703476 2 6 0 0.961873 1.320141 0.053541 3 6 0 0.726036 0.770879 1.458166 4 6 0 0.726036 -0.770917 1.458146 5 6 0 0.961873 -1.320142 0.053506 6 6 0 2.056788 -0.673344 -0.703494 7 1 0 2.715180 1.278581 -1.313444 8 1 0 0.945855 2.416081 0.017363 9 1 0 1.470082 1.155368 2.177106 10 1 0 1.470082 -1.155424 2.177076 11 1 0 0.945854 -2.416082 0.017300 12 1 0 2.715179 -1.278547 -1.313477 13 6 0 -0.484975 0.760381 -0.883890 14 6 0 -2.330067 -0.000004 0.372384 15 6 0 -0.484975 -0.760358 -0.883910 16 1 0 -0.457193 1.329526 -1.814063 17 1 0 -2.196679 -0.000019 1.462812 18 1 0 -3.371763 0.000000 0.022292 19 1 0 -0.457193 -1.329479 -1.814097 20 8 0 -1.674364 1.161402 -0.184525 21 8 0 -1.674364 -1.161397 -0.184555 22 1 0 -0.257425 -1.153667 1.803778 23 1 0 -0.257425 1.153620 1.803808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479945 0.000000 3 C 2.540297 1.526526 0.000000 4 C 2.920523 2.530031 1.541796 0.000000 5 C 2.397065 2.640283 2.530031 1.526526 0.000000 6 C 1.346706 2.397065 2.920523 2.540297 1.479945 7 H 1.082511 2.223614 3.449098 3.979805 3.419941 8 H 2.188802 1.096655 2.197937 3.504445 3.736433 9 H 2.978978 2.189739 1.103771 2.186568 3.300924 10 H 3.462118 3.300924 2.186568 1.103771 2.189739 11 H 3.361303 3.736433 3.504445 2.197937 1.096655 12 H 2.148378 3.419941 3.979805 3.449098 2.223614 13 C 2.549643 1.812589 2.636643 3.049025 2.701973 14 C 4.566771 3.561084 3.333609 3.333609 3.561084 15 C 2.923810 2.701973 3.049025 2.636643 1.812588 16 H 2.825607 2.345587 3.524145 4.064387 3.538687 17 H 4.820604 3.702069 3.022675 3.022675 3.702069 18 H 5.518090 4.530359 4.409982 4.409982 4.530359 19 H 3.400728 3.538687 4.064387 3.524145 2.345587 20 O 3.798551 2.651720 2.934767 3.492011 3.628287 21 O 4.190121 3.628287 3.492011 2.934767 2.651720 22 H 3.870393 3.266457 2.188726 1.110475 2.139592 23 H 3.445679 2.139592 1.110475 2.188726 3.266458 6 7 8 9 10 6 C 0.000000 7 H 2.148378 0.000000 8 H 3.361303 2.489069 0.000000 9 H 3.462119 3.708017 2.555133 0.000000 10 H 2.978977 4.433777 4.206522 2.310792 0.000000 11 H 2.188802 4.307194 4.832163 4.206522 2.555133 12 H 1.082511 2.557128 4.307194 4.433777 3.708017 13 C 2.923810 3.270173 2.366617 3.653486 4.106345 14 C 4.566771 5.470952 4.085973 4.362688 4.362688 15 C 2.549643 3.818738 3.598518 4.106345 3.653486 16 H 3.400728 3.212034 2.550150 4.435555 5.081196 17 H 4.820604 5.785219 4.219286 3.910277 3.910277 18 H 5.518090 6.361590 4.947655 5.424164 5.424165 19 H 2.825607 4.137219 4.399092 5.081197 4.435555 20 O 4.190121 4.533903 2.912134 3.932541 4.564250 21 O 3.798551 5.147424 4.438994 4.564251 3.932541 22 H 3.445679 4.946644 4.169205 2.907799 1.767381 23 H 3.870393 4.309206 2.496613 1.767381 2.907799 11 12 13 14 15 11 H 0.000000 12 H 2.489069 0.000000 13 C 3.598518 3.818738 0.000000 14 C 4.085973 5.470952 2.358130 0.000000 15 C 2.366616 3.270174 1.520738 2.358130 0.000000 16 H 4.399092 4.137218 1.090834 3.171098 2.287700 17 H 4.219287 5.785219 3.002524 1.098556 3.002524 18 H 4.947656 6.361590 3.119758 1.098951 3.119758 19 H 2.550150 3.212034 2.287700 3.171098 1.090834 20 O 4.438994 5.147424 1.436864 1.445324 2.365787 21 O 2.912134 4.533904 2.365787 1.445324 1.436864 22 H 2.496613 4.309206 3.307404 2.770500 2.725828 23 H 4.169205 4.946644 2.725828 2.770500 3.307404 16 17 18 19 20 16 H 0.000000 17 H 3.940991 0.000000 18 H 3.692500 1.859010 0.000000 19 H 2.659005 3.940991 3.692500 0.000000 20 O 2.040874 2.082169 2.067073 3.215821 0.000000 21 O 3.215821 2.082169 2.067073 2.040874 2.322800 22 H 4.392599 2.282075 3.768785 3.627649 3.364611 23 H 3.627649 2.282075 3.768784 4.392599 2.441565 21 22 23 21 O 0.000000 22 H 2.441566 0.000000 23 H 3.364611 2.307287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374905 1.1290401 1.0468447 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2140755088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.704143699372E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-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 -0.000003212 -0.002730751 -0.003772853 2 6 -0.051621780 -0.013778758 -0.027308193 3 6 -0.000294898 -0.000173301 -0.000969584 4 6 -0.000294903 0.000173306 -0.000969558 5 6 -0.051621766 0.013779465 -0.027307791 6 6 -0.000003250 0.002730848 -0.003772785 7 1 0.002204723 0.001009660 0.003616739 8 1 -0.001119234 -0.000690861 -0.000650246 9 1 0.001420433 0.000579312 -0.002152429 10 1 0.001420431 -0.000579257 -0.002152442 11 1 -0.001119228 0.000690878 -0.000650223 12 1 0.002204717 -0.001009758 0.003616713 13 6 0.042357667 0.014267424 0.034328726 14 6 0.005940375 0.000000030 -0.002910524 15 6 0.042357651 -0.014268301 0.034328321 16 1 -0.001237286 -0.002921067 -0.000370334 17 1 0.000116495 0.000000000 -0.000166888 18 1 0.000517096 0.000000003 -0.000410511 19 1 -0.001237284 0.002921078 -0.000370260 20 8 0.004370496 -0.001907612 -0.002808908 21 8 0.004370561 0.001907714 -0.002808862 22 1 0.000636097 0.000130812 0.001830949 23 1 0.000636097 -0.000130863 0.001830945 ------------------------------------------------------------------- Cartesian Forces: Max 0.051621780 RMS 0.014136150 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387413 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31916 # 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 2.056606 0.672562 -0.704588 2 6 0 0.945137 1.315651 0.044612 3 6 0 0.725896 0.770814 1.457727 4 6 0 0.725896 -0.770852 1.457707 5 6 0 0.945136 -1.315652 0.044578 6 6 0 2.056606 -0.672544 -0.704606 7 1 0 2.723735 1.282600 -1.299081 8 1 0 0.941078 2.413383 0.014652 9 1 0 1.475929 1.157644 2.168257 10 1 0 1.475929 -1.157700 2.168227 11 1 0 0.941078 -2.413384 0.014589 12 1 0 2.723735 -1.282566 -1.299114 13 6 0 -0.471306 0.764793 -0.872666 14 6 0 -2.328045 -0.000004 0.371413 15 6 0 -0.471307 -0.764771 -0.872685 16 1 0 -0.461141 1.318356 -1.815136 17 1 0 -2.196170 -0.000019 1.462142 18 1 0 -3.369654 0.000000 0.020634 19 1 0 -0.461141 -1.318309 -1.815170 20 8 0 -1.673185 1.160935 -0.185217 21 8 0 -1.673186 -1.160930 -0.185247 22 1 0 -0.254791 -1.153266 1.811119 23 1 0 -0.254791 1.153219 1.811149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486683 0.000000 3 C 2.540876 1.530297 0.000000 4 C 2.920575 2.529506 1.541667 0.000000 5 C 2.397835 2.631303 2.529506 1.530297 0.000000 6 C 1.345107 2.397835 2.920575 2.540876 1.486684 7 H 1.081956 2.229353 3.442859 3.975916 3.423411 8 H 2.189102 1.098149 2.196999 3.502580 3.729158 9 H 2.970813 2.194669 1.103195 2.187814 3.302870 10 H 3.455447 3.302869 2.187813 1.103195 2.194669 11 H 3.359268 3.729158 3.502580 2.196999 1.098149 12 H 2.149663 3.423411 3.975916 3.442859 2.229354 13 C 2.535172 1.775149 2.619936 3.036798 2.678787 14 C 4.564569 3.542805 3.331786 3.331786 3.542805 15 C 2.912821 2.678787 3.036798 2.619935 1.775149 16 H 2.826555 2.331585 3.524272 4.060215 3.517691 17 H 4.820082 3.688928 3.022032 3.022032 3.688928 18 H 5.515667 4.510979 4.408279 4.408279 4.510979 19 H 3.396471 3.517691 4.060216 3.524272 2.331584 20 O 3.797314 2.632939 2.933778 3.490930 3.611357 21 O 4.188407 3.611357 3.490930 2.933778 2.632939 22 H 3.873627 3.264341 2.188314 1.110355 2.141696 23 H 3.450003 2.141696 1.110355 2.188314 3.264341 6 7 8 9 10 6 C 0.000000 7 H 2.149663 0.000000 8 H 3.359268 2.486450 0.000000 9 H 3.455447 3.687149 2.549698 0.000000 10 H 2.970813 4.419763 4.204354 2.315345 0.000000 11 H 2.189102 4.308583 4.826767 4.204354 2.549698 12 H 1.081956 2.565166 4.308583 4.419764 3.687149 13 C 2.912821 3.264697 2.345210 3.632254 4.090811 14 C 4.564569 5.473217 4.079079 4.363372 4.363372 15 C 2.535172 3.818617 3.589270 4.090811 3.632254 16 H 3.396470 3.226612 2.552141 4.432323 5.074472 17 H 4.820082 5.785753 4.214506 3.914472 3.914473 18 H 5.515667 6.365226 4.940330 5.425135 5.425136 19 H 2.826556 4.144214 4.386342 5.074473 4.432323 20 O 4.188407 4.537445 2.905675 3.931383 4.564174 21 O 3.797315 5.152124 4.432837 4.564175 3.931383 22 H 3.450003 4.947566 4.168739 2.909166 1.767184 23 H 3.873627 4.308351 2.499103 1.767184 2.909166 11 12 13 14 15 11 H 0.000000 12 H 2.486450 0.000000 13 C 3.589270 3.818616 0.000000 14 C 4.079079 5.473217 2.362229 0.000000 15 C 2.345210 3.264697 1.529565 2.362229 0.000000 16 H 4.386341 4.144214 1.093062 3.162973 2.286424 17 H 4.214507 5.785753 3.001903 1.098672 3.001903 18 H 4.940330 6.365226 3.127829 1.099088 3.127829 19 H 2.552141 3.226613 2.286424 3.162973 1.093062 20 O 4.432837 5.152123 1.440148 1.444458 2.371807 21 O 2.905675 4.537445 2.371807 1.444458 1.440148 22 H 2.499103 4.308351 3.305833 2.775094 2.720407 23 H 4.168739 4.947566 2.720407 2.775094 3.305833 16 17 18 19 20 16 H 0.000000 17 H 3.935605 0.000000 18 H 3.683417 1.858765 0.000000 19 H 2.636665 3.935605 3.683417 0.000000 20 O 2.037270 2.082095 2.065950 3.205065 0.000000 21 O 3.205066 2.082095 2.065950 2.037270 2.321864 22 H 4.393315 2.284889 3.773358 3.635903 3.369380 23 H 3.635903 2.284889 3.773357 4.393315 2.448955 21 22 23 21 O 0.000000 22 H 2.448955 0.000000 23 H 3.369380 2.306485 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436998 1.1336628 1.0500545 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5631875274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.792000220964E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.001053169 -0.002003837 -0.002939635 2 6 -0.048583465 -0.013046619 -0.026117540 3 6 -0.000532224 -0.000203603 -0.001642538 4 6 -0.000532228 0.000203627 -0.001642512 5 6 -0.048583443 0.013047289 -0.026117155 6 6 -0.001053204 0.002003911 -0.002939585 7 1 0.002055341 0.000976869 0.003664389 8 1 -0.001281477 -0.000684090 -0.000712863 9 1 0.001507185 0.000560160 -0.002324450 10 1 0.001507184 -0.000560100 -0.002324462 11 1 -0.001281472 0.000684108 -0.000712841 12 1 0.002055335 -0.000976968 0.003664363 13 6 0.039432074 0.012224341 0.032781683 14 6 0.006202209 0.000000032 -0.002916342 15 6 0.039432054 -0.012225172 0.032781329 16 1 -0.000762512 -0.002771398 -0.000071820 17 1 0.000139401 0.000000000 -0.000171925 18 1 0.000545465 0.000000003 -0.000424991 19 1 -0.000762511 0.002771401 -0.000071750 20 8 0.005067938 -0.001835123 -0.002741413 21 8 0.005068000 0.001835220 -0.002741369 22 1 0.000706760 0.000075044 0.001860716 23 1 0.000706760 -0.000075095 0.001860713 ------------------------------------------------------------------- Cartesian Forces: Max 0.048583465 RMS 0.013308169 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307873 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # 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 2.056051 0.671936 -0.705481 2 6 0 0.928460 1.311180 0.035603 3 6 0 0.725677 0.770737 1.457027 4 6 0 0.725676 -0.770775 1.457007 5 6 0 0.928460 -1.311181 0.035569 6 6 0 2.056051 -0.671918 -0.705498 7 1 0 2.732213 1.286735 -1.283609 8 1 0 0.935367 2.410589 0.011527 9 1 0 1.482511 1.159956 2.158163 10 1 0 1.482511 -1.160012 2.158133 11 1 0 0.935366 -2.410589 0.011465 12 1 0 2.732213 -1.286702 -1.283642 13 6 0 -0.457872 0.768780 -0.861334 14 6 0 -2.325799 -0.000004 0.370380 15 6 0 -0.457872 -0.768758 -0.861354 16 1 0 -0.463489 1.307097 -1.815166 17 1 0 -2.195525 -0.000019 1.461408 18 1 0 -3.367287 0.000000 0.018807 19 1 0 -0.463489 -1.307050 -1.815200 20 8 0 -1.671746 1.160460 -0.185935 21 8 0 -1.671747 -1.160455 -0.185965 22 1 0 -0.251690 -1.153086 1.819029 23 1 0 -0.251690 1.153038 1.819059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493084 0.000000 3 C 2.540885 1.534159 0.000000 4 C 2.920216 2.529041 1.541513 0.000000 5 C 2.398619 2.622362 2.529041 1.534159 0.000000 6 C 1.343854 2.398619 2.920217 2.540885 1.493084 7 H 1.081390 2.234824 3.435625 3.971210 3.426795 8 H 2.189280 1.099694 2.196031 3.500637 3.721854 9 H 2.961008 2.198886 1.102670 2.189096 3.304375 10 H 3.447501 3.304375 2.189096 1.102670 2.198886 11 H 3.357366 3.721854 3.500637 2.196031 1.099694 12 H 2.151216 3.426795 3.971210 3.435625 2.234825 13 C 2.520611 1.737991 2.602996 3.024189 2.655672 14 C 4.561753 3.524413 3.329617 3.329617 3.524413 15 C 2.901673 2.655672 3.024190 2.602996 1.737991 16 H 2.825405 2.315791 3.522647 4.054476 3.495443 17 H 4.819008 3.675792 3.021176 3.021176 3.675792 18 H 5.512593 4.491427 4.406230 4.406230 4.491427 19 H 3.390567 3.495444 4.054477 3.522647 2.315790 20 O 3.795399 2.613976 2.932378 3.489493 3.594321 21 O 4.186171 3.594322 3.489493 2.932378 2.613976 22 H 3.876793 3.262816 2.188010 1.110165 2.144406 23 H 3.454045 2.144406 1.110165 2.188010 3.262816 6 7 8 9 10 6 C 0.000000 7 H 2.151216 0.000000 8 H 3.357366 2.483763 0.000000 9 H 3.447502 3.663826 2.543913 0.000000 10 H 2.961008 4.403852 4.201961 2.319969 0.000000 11 H 2.189280 4.309998 4.821178 4.201961 2.543913 12 H 1.081390 2.573437 4.309998 4.403852 3.663825 13 C 2.901673 3.259331 2.323475 3.610466 4.074617 14 C 4.561753 5.474930 4.071233 4.364046 4.364047 15 C 2.520611 3.818376 3.579285 4.074618 3.610466 16 H 3.390567 3.239672 2.551725 4.426727 5.065634 17 H 4.819008 5.785625 4.208998 3.919051 3.919051 18 H 5.512594 6.368349 4.931918 5.426129 5.426129 19 H 2.825405 4.150039 4.372021 5.065634 4.426726 20 O 4.186171 4.540450 2.898077 3.929902 4.563834 21 O 3.795400 5.156396 4.425878 4.563834 3.929903 22 H 3.454045 4.948006 4.168446 2.910778 1.767057 23 H 3.876793 4.306750 2.501541 1.767057 2.910778 11 12 13 14 15 11 H 0.000000 12 H 2.483763 0.000000 13 C 3.579285 3.818376 0.000000 14 C 4.071233 5.474930 2.365861 0.000000 15 C 2.323475 3.259331 1.537538 2.365861 0.000000 16 H 4.372021 4.150038 1.095268 3.154889 2.284505 17 H 4.208999 5.785625 3.000937 1.098779 3.000937 18 H 4.931918 6.368349 3.135341 1.099227 3.135341 19 H 2.551725 3.239673 2.284505 3.154889 1.095268 20 O 4.425878 5.156396 1.443283 1.443589 2.377301 21 O 2.898077 4.540450 2.377301 1.443589 1.443283 22 H 2.501541 4.306750 3.304607 2.780307 2.715634 23 H 4.168446 4.948006 2.715635 2.780307 3.304607 16 17 18 19 20 16 H 0.000000 17 H 3.929942 0.000000 18 H 3.674779 1.858527 0.000000 19 H 2.614147 3.929942 3.674779 0.000000 20 O 2.033662 2.082017 2.064811 3.194212 0.000000 21 O 3.194212 2.082017 2.064811 2.033662 2.320914 22 H 4.393715 2.288220 3.778538 3.643649 3.374749 23 H 3.643649 2.288220 3.778538 4.393715 2.456952 21 22 23 21 O 0.000000 22 H 2.456952 0.000000 23 H 3.374749 2.306124 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503144 1.1385651 1.0534147 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9436593805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.873849681789E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.001997575 -0.001438839 -0.002098299 2 6 -0.044406856 -0.011818235 -0.024077818 3 6 -0.000680879 -0.000214495 -0.002242952 4 6 -0.000680883 0.000214536 -0.002242925 5 6 -0.044406827 0.011818848 -0.024077463 6 6 -0.001997606 0.001438890 -0.002098263 7 1 0.001869026 0.000921430 0.003647089 8 1 -0.001392977 -0.000638693 -0.000750562 9 1 0.001559254 0.000516024 -0.002435680 10 1 0.001559252 -0.000515962 -0.002435690 11 1 -0.001392972 0.000638711 -0.000750541 12 1 0.001869021 -0.000921527 0.003647065 13 6 0.035426925 0.010061665 0.030322311 14 6 0.006360955 0.000000032 -0.002863687 15 6 0.035426903 -0.010062427 0.030322013 16 1 -0.000354222 -0.002572844 0.000141561 17 1 0.000163085 0.000000001 -0.000174058 18 1 0.000565859 0.000000004 -0.000432524 19 1 -0.000354220 0.002572843 0.000141626 20 8 0.005664094 -0.001707793 -0.002614736 21 8 0.005664152 0.001707883 -0.002614694 22 1 0.000768246 0.000015224 0.001844115 23 1 0.000768246 -0.000015274 0.001844114 ------------------------------------------------------------------- Cartesian Forces: Max 0.044406856 RMS 0.012145873 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351442 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # 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 2.055084 0.671442 -0.706132 2 6 0 0.911845 1.306808 0.026584 3 6 0 0.725395 0.770652 1.456030 4 6 0 0.725395 -0.770690 1.456010 5 6 0 0.911845 -1.306809 0.026550 6 6 0 2.055084 -0.671424 -0.706150 7 1 0 2.740677 1.291019 -1.266713 8 1 0 0.928641 2.407790 0.007953 9 1 0 1.489983 1.162256 2.146625 10 1 0 1.489983 -1.162312 2.146594 11 1 0 0.928641 -2.407790 0.007890 12 1 0 2.740677 -1.290986 -1.266747 13 6 0 -0.444770 0.772325 -0.849930 14 6 0 -2.323268 -0.000004 0.369267 15 6 0 -0.444770 -0.772304 -0.849950 16 1 0 -0.464358 1.295639 -1.814381 17 1 0 -2.194696 -0.000019 1.460593 18 1 0 -3.364589 0.000000 0.016764 19 1 0 -0.464358 -1.295592 -1.814414 20 8 0 -1.669993 1.159980 -0.186683 21 8 0 -1.669994 -1.159975 -0.186713 22 1 0 -0.247997 -1.153175 1.827616 23 1 0 -0.247997 1.153127 1.827646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499186 0.000000 3 C 2.540248 1.538032 0.000000 4 C 2.919362 2.528639 1.541341 0.000000 5 C 2.399436 2.613616 2.528639 1.538032 0.000000 6 C 1.342865 2.399436 2.919362 2.540248 1.499186 7 H 1.080817 2.239977 3.427167 3.965505 3.430141 8 H 2.189451 1.101268 2.195099 3.498701 3.714683 9 H 2.949316 2.202206 1.102211 2.190393 3.305335 10 H 3.438029 3.305335 2.190393 1.102211 2.202206 11 H 3.355647 3.714683 3.498701 2.195099 1.101268 12 H 2.153010 3.430141 3.965505 3.427167 2.239977 13 C 2.506018 1.701280 2.585873 3.011236 2.632759 14 C 4.558211 3.505873 3.327058 3.327058 3.505873 15 C 2.890390 2.632759 3.011236 2.585873 1.701279 16 H 2.822308 2.298524 3.519476 4.047305 3.472131 17 H 4.817280 3.662619 3.020081 3.020081 3.662619 18 H 5.508745 4.471659 4.403789 4.403789 4.471659 19 H 3.383061 3.472131 4.047306 3.519476 2.298523 20 O 3.792716 2.594789 2.930524 3.487666 3.577206 21 O 4.183311 3.577206 3.487666 2.930524 2.594789 22 H 3.879857 3.261973 2.187848 1.109901 2.147714 23 H 3.457779 2.147714 1.109901 2.187848 3.261973 6 7 8 9 10 6 C 0.000000 7 H 2.153010 0.000000 8 H 3.355647 2.481013 0.000000 9 H 3.438029 3.637540 2.537789 0.000000 10 H 2.949315 4.385629 4.199348 2.324569 0.000000 11 H 2.189451 4.311528 4.815580 4.199348 2.537789 12 H 1.080817 2.582005 4.311528 4.385629 3.637540 13 C 2.890390 3.254201 2.301513 3.588127 4.057739 14 C 4.558211 5.476013 4.062381 4.364714 4.364715 15 C 2.506018 3.818123 3.568648 4.057739 3.588126 16 H 3.383060 3.251493 2.549161 4.418914 5.054730 17 H 4.817280 5.784712 4.202730 3.924077 3.924077 18 H 5.508745 6.370896 4.922332 5.427155 5.427155 19 H 2.822308 4.154851 4.356203 5.054730 4.418914 20 O 4.183310 4.542868 2.889258 3.928076 4.563187 21 O 3.792717 5.160212 4.418116 4.563187 3.928076 22 H 3.457779 4.947841 4.168468 2.912655 1.767033 23 H 3.879857 4.304213 2.503985 1.767033 2.912656 11 12 13 14 15 11 H 0.000000 12 H 2.481013 0.000000 13 C 3.568648 3.818123 0.000000 14 C 4.062381 5.476013 2.368901 0.000000 15 C 2.301513 3.254201 1.544629 2.368901 0.000000 16 H 4.356203 4.154850 1.097454 3.146833 2.281863 17 H 4.202730 5.784712 2.999545 1.098873 2.999545 18 H 4.922332 6.370896 3.142131 1.099366 3.142131 19 H 2.549161 3.251494 2.281863 3.146833 1.097454 20 O 4.418115 5.160212 1.446148 1.442711 2.382187 21 O 2.889258 4.542868 2.382187 1.442711 1.446148 22 H 2.503985 4.304213 3.303865 2.786276 2.711668 23 H 4.168468 4.947842 2.711668 2.786276 3.303865 16 17 18 19 20 16 H 0.000000 17 H 3.924060 0.000000 18 H 3.666485 1.858303 0.000000 19 H 2.591232 3.924060 3.666485 0.000000 20 O 2.030113 2.081929 2.063637 3.183222 0.000000 21 O 3.183222 2.081929 2.063637 2.030113 2.319956 22 H 4.394046 2.292185 3.784460 3.651230 3.380852 23 H 3.651230 2.292185 3.784460 4.394046 2.465693 21 22 23 21 O 0.000000 22 H 2.465693 0.000000 23 H 3.380852 2.306302 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573239 1.1437839 1.0569432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3568360456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.947591405331E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.002805653 -0.000993049 -0.001241912 2 6 -0.039024269 -0.010067394 -0.021167457 3 6 -0.000716138 -0.000202104 -0.002729895 4 6 -0.000716141 0.000202159 -0.002729870 5 6 -0.039024234 0.010067927 -0.021167148 6 6 -0.002805679 0.000993077 -0.001241888 7 1 0.001647786 0.000839729 0.003552174 8 1 -0.001443986 -0.000552450 -0.000757621 9 1 0.001570198 0.000445095 -0.002470969 10 1 0.001570196 -0.000445031 -0.002470977 11 1 -0.001443983 0.000552469 -0.000757603 12 1 0.001647781 -0.000839824 0.003552151 13 6 0.030306026 0.007778959 0.026868098 14 6 0.006390690 0.000000031 -0.002745673 15 6 0.030306002 -0.007779628 0.026867859 16 1 -0.000031162 -0.002328410 0.000264526 17 1 0.000187124 0.000000001 -0.000172641 18 1 0.000575456 0.000000004 -0.000431030 19 1 -0.000031160 0.002328406 0.000264584 20 8 0.006103086 -0.001515930 -0.002419908 21 8 0.006103141 0.001516011 -0.002419871 22 1 0.000817461 -0.000045016 0.001777535 23 1 0.000817461 0.000044968 0.001777536 ------------------------------------------------------------------- Cartesian Forces: Max 0.039024269 RMS 0.010630211 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563808 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09223 # 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 2.053622 0.671052 -0.706485 2 6 0 0.895298 1.302654 0.017640 3 6 0 0.725085 0.770564 1.454680 4 6 0 0.725085 -0.770601 1.454660 5 6 0 0.895298 -1.302655 0.017606 6 6 0 2.053622 -0.671034 -0.706502 7 1 0 2.749244 1.295492 -1.247883 8 1 0 0.920737 2.405114 0.003859 9 1 0 1.498621 1.164469 2.133303 10 1 0 1.498621 -1.164525 2.133272 11 1 0 0.920737 -2.405114 0.003797 12 1 0 2.749243 -1.295460 -1.247917 13 6 0 -0.432156 0.775373 -0.838514 14 6 0 -2.320351 -0.000004 0.368046 15 6 0 -0.432157 -0.775352 -0.838534 16 1 0 -0.463860 1.283792 -1.813029 17 1 0 -2.193599 -0.000019 1.459665 18 1 0 -3.361441 0.000000 0.014431 19 1 0 -0.463861 -1.283745 -1.813062 20 8 0 -1.667841 1.159504 -0.187471 21 8 0 -1.667842 -1.159499 -0.187501 22 1 0 -0.243498 -1.153609 1.837089 23 1 0 -0.243498 1.153561 1.837119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504990 0.000000 3 C 2.538808 1.541809 0.000000 4 C 2.917863 2.528317 1.541165 0.000000 5 C 2.400321 2.605309 2.528317 1.541809 0.000000 6 C 1.342085 2.400321 2.917863 2.538808 1.504990 7 H 1.080244 2.244708 3.417106 3.958497 3.433503 8 H 2.189747 1.102840 2.194291 3.496894 3.707881 9 H 2.935282 2.204341 1.101839 2.191669 3.305582 10 H 3.426600 3.305581 2.191669 1.101839 2.204341 11 H 3.354210 3.707881 3.496895 2.194291 1.102840 12 H 2.155042 3.433503 3.958497 3.417106 2.244708 13 C 2.491468 1.665281 2.568651 2.997981 2.610225 14 C 4.553743 3.487134 3.324038 3.324038 3.487134 15 C 2.878996 2.610226 2.997981 2.568651 1.665281 16 H 2.817376 2.280135 3.514956 4.038801 3.447933 17 H 4.814710 3.649340 3.018698 3.018699 3.649340 18 H 5.503902 4.451600 4.400884 4.400884 4.451600 19 H 3.373939 3.447933 4.038801 3.514956 2.280135 20 O 3.789096 2.575315 2.928145 3.485398 3.560051 21 O 4.179660 3.560051 3.485398 2.928145 2.575315 22 H 3.882772 3.261975 2.187882 1.109549 2.151648 23 H 3.461141 2.151648 1.109549 2.187882 3.261975 6 7 8 9 10 6 C 0.000000 7 H 2.155042 0.000000 8 H 3.354210 2.478216 0.000000 9 H 3.426600 3.607443 2.531339 0.000000 10 H 2.935282 4.364396 4.196507 2.328994 0.000000 11 H 2.189747 4.313308 4.810228 4.196507 2.531339 12 H 1.080244 2.590951 4.313308 4.364396 3.607442 13 C 2.878995 3.249525 2.279467 3.565248 4.040126 14 C 4.553743 5.476342 4.052392 4.365395 4.365396 15 C 2.491468 3.818018 3.557430 4.040126 3.565247 16 H 3.373939 3.262448 2.544711 4.408980 5.041714 17 H 4.814710 5.782807 4.195608 3.929671 3.929671 18 H 5.503902 6.372770 4.911388 5.428242 5.428242 19 H 2.817377 4.158838 4.338894 5.041714 4.408980 20 O 4.179659 4.544624 2.879043 3.925876 4.562175 21 O 3.789097 5.163529 4.409515 4.562176 3.925876 22 H 3.461141 4.946883 4.169015 2.914825 1.767151 23 H 3.882772 4.300452 2.506526 1.767151 2.914825 11 12 13 14 15 11 H 0.000000 12 H 2.478216 0.000000 13 C 3.557430 3.818018 0.000000 14 C 4.052392 5.476342 2.371134 0.000000 15 C 2.279467 3.249525 1.550725 2.371134 0.000000 16 H 4.338893 4.158837 1.099624 3.138754 2.278315 17 H 4.195608 5.782808 2.997589 1.098953 2.997589 18 H 4.911388 6.372770 3.147924 1.099505 3.147924 19 H 2.544711 3.262448 2.278315 3.138754 1.099625 20 O 4.409515 5.163528 1.448561 1.441814 2.386308 21 O 2.879044 4.544624 2.386308 1.441814 1.448561 22 H 2.506526 4.300452 3.303848 2.793243 2.708806 23 H 4.169015 4.946883 2.708806 2.793243 3.303848 16 17 18 19 20 16 H 0.000000 17 H 3.917996 0.000000 18 H 3.658374 1.858105 0.000000 19 H 2.567537 3.917996 3.658374 0.000000 20 O 2.026685 2.081820 2.062400 3.171999 0.000000 21 O 3.171999 2.081820 2.062400 2.026685 2.319003 22 H 4.394638 2.296980 3.791367 3.659112 3.387933 23 H 3.659112 2.296979 3.791367 4.394638 2.475431 21 22 23 21 O 0.000000 22 H 2.475431 0.000000 23 H 3.387933 2.307170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647255 1.1493862 1.0606717 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8055010383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.101100904975 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.003432279 -0.000631731 -0.000356733 2 6 -0.032379703 -0.007781592 -0.017384105 3 6 -0.000604545 -0.000160043 -0.003053966 4 6 -0.000604546 0.000160108 -0.003053942 5 6 -0.032379667 0.007782025 -0.017383858 6 6 -0.003432300 0.000631735 -0.000356717 7 1 0.001390830 0.000724270 0.003358181 8 1 -0.001422668 -0.000424556 -0.000727125 9 1 0.001529625 0.000344254 -0.002408098 10 1 0.001529623 -0.000344192 -0.002408104 11 1 -0.001422665 0.000424573 -0.000727111 12 1 0.001390826 -0.000724359 0.003358161 13 6 0.024058804 0.005393975 0.022328230 14 6 0.006245182 0.000000029 -0.002546430 15 6 0.024058782 -0.005394524 0.022328055 16 1 0.000191615 -0.002033556 0.000295296 17 1 0.000210860 0.000000001 -0.000166378 18 1 0.000569424 0.000000004 -0.000416638 19 1 0.000191616 0.002033551 0.000295346 20 8 0.006305601 -0.001243190 -0.002140957 21 8 0.006305651 0.001243263 -0.002140927 22 1 0.000849966 -0.000101306 0.001653908 23 1 0.000849967 0.000101261 0.001653910 ------------------------------------------------------------------- Cartesian Forces: Max 0.032379703 RMS 0.008749443 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058702 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34989 # 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 2.051501 0.670753 -0.706394 2 6 0 0.878848 1.298937 0.008901 3 6 0 0.724817 0.770487 1.452869 4 6 0 0.724817 -0.770525 1.452849 5 6 0 0.878848 -1.298938 0.008867 6 6 0 2.051501 -0.670735 -0.706411 7 1 0 2.758109 1.300188 -1.226238 8 1 0 0.911327 2.402778 -0.000877 9 1 0 1.508945 1.166439 2.117613 10 1 0 1.508945 -1.166494 2.117582 11 1 0 0.911327 -2.402779 -0.000939 12 1 0 2.758109 -1.300157 -1.226271 13 6 0 -0.420327 0.777795 -0.827228 14 6 0 -2.316868 -0.000004 0.366671 15 6 0 -0.420328 -0.777773 -0.827248 16 1 0 -0.462100 1.271258 -1.811436 17 1 0 -2.192072 -0.000019 1.458576 18 1 0 -3.357636 0.000000 0.011685 19 1 0 -0.462101 -1.271211 -1.811469 20 8 0 -1.665144 1.159051 -0.188309 21 8 0 -1.665144 -1.159046 -0.188339 22 1 0 -0.237787 -1.154520 1.847838 23 1 0 -0.237787 1.154472 1.847868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510423 0.000000 3 C 2.536228 1.545324 0.000000 4 C 2.915425 2.528119 1.541012 0.000000 5 C 2.401332 2.597875 2.528119 1.545324 0.000000 6 C 1.341488 2.401332 2.915425 2.536228 1.510423 7 H 1.079685 2.248820 3.404771 3.949637 3.436941 8 H 2.190357 1.104362 2.193750 3.495420 3.701871 9 H 2.918061 2.204822 1.101598 2.192851 3.304832 10 H 3.412431 3.304831 2.192851 1.101598 2.204822 11 H 3.353246 3.701871 3.495420 2.193750 1.104362 12 H 2.157326 3.436941 3.949637 3.404771 2.248820 13 C 2.477094 1.630509 2.551519 2.984527 2.588383 14 C 4.547970 3.468119 3.320441 3.320441 3.468119 15 C 2.867538 2.588384 2.984527 2.551519 1.630508 16 H 2.810679 2.261092 3.509306 4.029045 3.423091 17 H 4.810919 3.635848 3.016945 3.016945 3.635848 18 H 5.497664 4.431144 4.397395 4.397395 4.431144 19 H 3.363125 3.423091 4.029045 3.509306 2.261092 20 O 3.784217 2.555456 2.925126 3.482611 3.542948 21 O 4.174925 3.542948 3.482611 2.925126 2.555456 22 H 3.885429 3.263129 2.188209 1.109088 2.156279 23 H 3.463968 2.156279 1.109088 2.188209 3.263129 6 7 8 9 10 6 C 0.000000 7 H 2.157326 0.000000 8 H 3.353246 2.475443 0.000000 9 H 3.412431 3.572063 2.524615 0.000000 10 H 2.918061 4.338901 4.193414 2.332933 0.000000 11 H 2.190357 4.315544 4.805557 4.193415 2.524615 12 H 1.079685 2.600345 4.315544 4.338901 3.572063 13 C 2.867538 3.245699 2.257594 3.541924 4.021723 14 C 4.547970 5.475696 4.041002 4.366146 4.366146 15 C 2.477094 3.818321 3.545716 4.021724 3.541924 16 H 3.363125 3.273078 2.538654 4.396980 5.026414 17 H 4.810919 5.779538 4.187424 3.936049 3.936049 18 H 5.497664 6.373796 4.898729 5.429468 5.429468 19 H 2.810679 4.162252 4.320040 5.026414 4.396979 20 O 4.174925 4.545589 2.867087 3.923286 4.560717 21 O 3.784217 5.166259 4.399993 4.560717 3.923286 22 H 3.463968 4.944787 4.170441 2.917311 1.767478 23 H 3.885429 4.294968 2.509300 1.767478 2.917311 11 12 13 14 15 11 H 0.000000 12 H 2.475443 0.000000 13 C 3.545716 3.818321 0.000000 14 C 4.041002 5.475696 2.372178 0.000000 15 C 2.257594 3.245699 1.555568 2.372179 0.000000 16 H 4.320040 4.162251 1.101779 3.130562 2.273521 17 H 4.187425 5.779538 2.994824 1.099014 2.994824 18 H 4.898729 6.373796 3.152224 1.099642 3.152224 19 H 2.538654 3.273078 2.273521 3.130562 1.101779 20 O 4.399993 5.166259 1.450221 1.440888 2.389372 21 O 2.867088 4.545589 2.389372 1.440888 1.450221 22 H 2.509300 4.294968 3.305017 2.801667 2.707645 23 H 4.170441 4.944788 2.707645 2.801667 3.305017 16 17 18 19 20 16 H 0.000000 17 H 3.911768 0.000000 18 H 3.650204 1.857965 0.000000 19 H 2.542469 3.911768 3.650204 0.000000 20 O 2.023473 2.081665 2.061050 3.160401 0.000000 21 O 3.160401 2.081665 2.061050 2.023473 2.318097 22 H 4.396021 2.302961 3.799714 3.668032 3.396447 23 H 3.668032 2.302960 3.799714 4.396021 2.486641 21 22 23 21 O 0.000000 22 H 2.486642 0.000000 23 H 3.396447 2.308992 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725104 1.1554910 1.0646528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2941707637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.106188446256 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003799148 -0.000327849 0.000574632 2 6 -0.024510488 -0.005003005 -0.012801683 3 6 -0.000297685 -0.000079075 -0.003144545 4 6 -0.000297686 0.000079144 -0.003144524 5 6 -0.024510456 0.005003320 -0.012801514 6 6 -0.003799163 0.000327828 0.000574641 7 1 0.001093514 0.000561866 0.003029043 8 1 -0.001312426 -0.000258311 -0.000649888 9 1 0.001419073 0.000209631 -0.002212752 10 1 0.001419072 -0.000209574 -0.002212753 11 1 -0.001312424 0.000258327 -0.000649879 12 1 0.001093511 -0.000561947 0.003029026 13 6 0.016796685 0.002992913 0.016644371 14 6 0.005841703 0.000000025 -0.002234768 15 6 0.016796670 -0.002993316 0.016644265 16 1 0.000300096 -0.001673787 0.000236583 17 1 0.000232692 0.000000001 -0.000152763 18 1 0.000539164 0.000000003 -0.000382006 19 1 0.000300097 0.001673784 0.000236624 20 8 0.006145208 -0.000864403 -0.001751064 21 8 0.006145252 0.000864463 -0.001751044 22 1 0.000858370 -0.000146811 0.001459997 23 1 0.000858370 0.000146772 0.001460001 ------------------------------------------------------------------- Cartesian Forces: Max 0.024510488 RMS 0.006526944 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134935 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60745 # 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 2.048379 0.670555 -0.705472 2 6 0 0.862605 1.296125 0.000619 3 6 0 0.724799 0.770460 1.450389 4 6 0 0.724799 -0.770498 1.450368 5 6 0 0.862605 -1.296125 0.000585 6 6 0 2.048379 -0.670537 -0.705489 7 1 0 2.767614 1.305043 -1.200205 8 1 0 0.899777 2.401224 -0.006469 9 1 0 1.521983 1.167775 2.098557 10 1 0 1.521983 -1.167830 2.098527 11 1 0 0.899777 -2.401224 -0.006531 12 1 0 2.767614 -1.305012 -1.200238 13 6 0 -0.409927 0.779330 -0.816502 14 6 0 -2.312482 -0.000004 0.365069 15 6 0 -0.409928 -0.779309 -0.816522 16 1 0 -0.459224 1.257645 -1.810168 17 1 0 -2.189749 -0.000019 1.457241 18 1 0 -3.352793 0.000000 0.008338 19 1 0 -0.459225 -1.257599 -1.810201 20 8 0 -1.661638 1.158693 -0.189197 21 8 0 -1.661638 -1.158688 -0.189227 22 1 0 -0.230017 -1.156169 1.860605 23 1 0 -0.230017 1.156120 1.860634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515244 0.000000 3 C 2.531715 1.548272 0.000000 4 C 2.911382 2.528180 1.540959 0.000000 5 C 2.402583 2.592250 2.528181 1.548272 0.000000 6 C 1.341091 2.402583 2.911382 2.531715 1.515244 7 H 1.079183 2.251914 3.388881 3.937830 3.440499 8 H 2.191599 1.105747 2.193728 3.494684 3.697543 9 H 2.896015 2.202861 1.101582 2.193754 3.302586 10 H 3.393989 3.302585 2.193753 1.101582 2.202861 11 H 3.353152 3.697543 3.494684 2.193728 1.105747 12 H 2.159851 3.440499 3.937830 3.388881 2.251914 13 C 2.463216 1.598156 2.535049 2.971241 2.567973 14 C 4.540134 3.448761 3.316113 3.316113 3.448761 15 C 2.856170 2.567973 2.971241 2.535049 1.598156 16 H 2.802339 2.242245 3.502926 4.018255 3.398206 17 H 4.805073 3.621961 3.014676 3.014676 3.621961 18 H 5.489247 4.410168 4.393162 4.393163 4.410168 19 H 3.350564 3.398206 4.018255 3.502926 2.242245 20 O 3.777439 2.535097 2.921308 3.479228 3.526180 21 O 4.168557 3.526181 3.479229 2.921308 2.535097 22 H 3.887513 3.266055 2.189029 1.108471 2.161731 23 H 3.465799 2.161731 1.108471 2.189029 3.266055 6 7 8 9 10 6 C 0.000000 7 H 2.159851 0.000000 8 H 3.353152 2.472940 0.000000 9 H 3.393989 3.528778 2.517871 0.000000 10 H 2.896015 4.306777 4.190023 2.335605 0.000000 11 H 2.191599 4.318575 4.802448 4.190023 2.517870 12 H 1.079183 2.610056 4.318575 4.306777 3.528777 13 C 2.856170 3.243512 2.236519 3.518627 4.002637 14 C 4.540134 5.473628 4.027722 4.367128 4.367128 15 C 2.463216 3.819491 3.533738 4.002637 3.518627 16 H 3.350564 3.284325 2.531400 4.383080 5.008593 17 H 4.805073 5.774136 4.177748 3.943599 3.943600 18 H 5.489247 6.373625 4.883692 5.431036 5.431037 19 H 2.802339 4.165539 4.299688 5.008594 4.383080 20 O 4.168556 4.545528 2.852739 3.920375 4.558709 21 O 3.777439 5.168203 4.389444 4.558709 3.920375 22 H 3.465799 4.940841 4.173421 2.920075 1.768119 23 H 3.887513 4.286806 2.512527 1.768119 2.920075 11 12 13 14 15 11 H 0.000000 12 H 2.472940 0.000000 13 C 3.533738 3.819490 0.000000 14 C 4.027722 5.473628 2.371325 0.000000 15 C 2.236519 3.243512 1.558639 2.371325 0.000000 16 H 4.299688 4.165539 1.103897 3.122163 2.266924 17 H 4.177749 5.774136 2.990829 1.099047 2.990829 18 H 4.883692 6.373625 3.154073 1.099775 3.154073 19 H 2.531400 3.284325 2.266924 3.122163 1.103897 20 O 4.389444 5.168203 1.450588 1.439926 2.390851 21 O 2.852739 4.545528 2.390851 1.439926 1.450588 22 H 2.512527 4.286806 3.308386 2.812472 2.709501 23 H 4.173421 4.940841 2.709501 2.812472 3.308386 16 17 18 19 20 16 H 0.000000 17 H 3.905432 0.000000 18 H 3.641617 1.857955 0.000000 19 H 2.515244 3.905432 3.641617 0.000000 20 O 2.020677 2.081411 2.059514 3.148319 0.000000 21 O 3.148319 2.081411 2.059514 2.020677 2.317381 22 H 4.399273 2.310829 3.810427 3.679352 3.407316 23 H 3.679352 2.310829 3.810426 4.399273 2.500270 21 22 23 21 O 0.000000 22 H 2.500270 0.000000 23 H 3.407316 2.312289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805816 1.1623008 1.0689581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8271270387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.109838445432 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.003751757 -0.000064952 0.001554539 2 6 -0.015768511 -0.001948847 -0.007725821 3 6 0.000267618 0.000048995 -0.002884813 4 6 0.000267617 -0.000048931 -0.002884798 5 6 -0.015768489 0.001949034 -0.007725742 6 6 -0.003751765 0.000064904 0.001554541 7 1 0.000745350 0.000332704 0.002504655 8 1 -0.001089069 -0.000069812 -0.000513755 9 1 0.001203668 0.000041897 -0.001833085 10 1 0.001203667 -0.000041849 -0.001833083 11 1 -0.001089068 0.000069824 -0.000513751 12 1 0.000745348 -0.000332771 0.002504644 13 6 0.009010289 0.000844738 0.009928783 14 6 0.005029452 0.000000020 -0.001752503 15 6 0.009010284 -0.000844971 0.009928743 16 1 0.000280205 -0.001221510 0.000102510 17 1 0.000247703 0.000000001 -0.000126848 18 1 0.000468566 0.000000003 -0.000312440 19 1 0.000280207 0.001221510 0.000102540 20 8 0.005400771 -0.000350615 -0.001208915 21 8 0.005400810 0.000350659 -0.001208907 22 1 0.000828552 -0.000167501 0.001171751 23 1 0.000828552 0.000167469 0.001171755 ------------------------------------------------------------------- Cartesian Forces: Max 0.015768511 RMS 0.004098466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005674870 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86465 # 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 2.043584 0.670509 -0.702528 2 6 0 0.847036 1.295363 -0.006602 3 6 0 0.725763 0.770598 1.446877 4 6 0 0.725762 -0.770636 1.446857 5 6 0 0.847036 -1.295363 -0.006635 6 6 0 2.043584 -0.670491 -0.702545 7 1 0 2.778170 1.309382 -1.167407 8 1 0 0.885046 2.401483 -0.013128 9 1 0 1.539723 1.167379 2.074881 10 1 0 1.539723 -1.167433 2.074851 11 1 0 0.885046 -2.401483 -0.013191 12 1 0 2.778170 -1.309352 -1.167441 13 6 0 -0.402569 0.779564 -0.807943 14 6 0 -2.306609 -0.000004 0.363204 15 6 0 -0.402569 -0.779543 -0.807963 16 1 0 -0.455854 1.243051 -1.810547 17 1 0 -2.185714 -0.000019 1.455574 18 1 0 -3.346302 0.000000 0.004315 19 1 0 -0.455854 -1.243004 -1.810579 20 8 0 -1.656942 1.158689 -0.190038 21 8 0 -1.656943 -1.158684 -0.190068 22 1 0 -0.218324 -1.159017 1.876639 23 1 0 -0.218324 1.158969 1.876669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518711 0.000000 3 C 2.523215 1.550060 0.000000 4 C 2.904033 2.528952 1.541234 0.000000 5 C 2.404297 2.590725 2.528952 1.550060 0.000000 6 C 1.341001 2.404297 2.904033 2.523215 1.518711 7 H 1.078836 2.253208 3.367068 3.920871 3.444033 8 H 2.194026 1.106792 2.194714 3.495606 3.697046 9 H 2.866140 2.197446 1.101979 2.193821 3.298125 10 H 3.368344 3.298124 2.193821 1.101979 2.197446 11 H 3.354777 3.697046 3.495607 2.194714 1.106792 12 H 2.162316 3.444033 3.920871 3.367068 2.253208 13 C 2.450851 1.571531 2.521393 2.959793 2.551260 14 C 4.528748 3.429317 3.311111 3.311111 3.429317 15 C 2.845600 2.551260 2.959793 2.521393 1.571531 16 H 2.793332 2.225866 3.497176 4.007722 3.375672 17 H 4.795203 3.607429 3.011748 3.011748 3.607429 18 H 5.477233 4.388869 4.388225 4.388225 4.388869 19 H 3.337140 3.375673 4.007722 3.497176 2.225866 20 O 3.767607 2.514406 2.916742 3.475486 3.510828 21 O 4.159623 3.510828 3.475486 2.916743 2.514406 22 H 3.887866 3.271937 2.190756 1.107634 2.168019 23 H 3.465123 2.168019 1.107634 2.190756 3.271937 6 7 8 9 10 6 C 0.000000 7 H 2.162316 0.000000 8 H 3.354777 2.471632 0.000000 9 H 3.368344 3.473665 2.512250 0.000000 10 H 2.866140 4.263872 4.186338 2.334813 0.000000 11 H 2.194026 4.322806 4.802965 4.186338 2.512250 12 H 1.078836 2.618734 4.322806 4.263872 3.473665 13 C 2.845599 3.244538 2.218176 3.497653 3.984194 14 C 4.528748 5.469209 4.011911 4.368856 4.368856 15 C 2.450851 3.822292 3.522590 3.984194 3.497653 16 H 3.337140 3.298020 2.524023 4.368593 4.988896 17 H 4.795203 5.764955 4.165797 3.952878 3.952878 18 H 5.477233 6.371544 4.865360 5.433531 5.433532 19 H 2.793332 4.169803 4.279151 4.988896 4.368593 20 O 4.159622 4.544027 2.835055 3.917730 4.556231 21 O 3.767607 5.168826 4.378105 4.556231 3.917730 22 H 3.465123 4.933375 4.179212 2.922696 1.769206 23 H 3.887866 4.274108 2.516466 1.769206 2.922696 11 12 13 14 15 11 H 0.000000 12 H 2.471631 0.000000 13 C 3.522590 3.822291 0.000000 14 C 4.011911 5.469209 2.367421 0.000000 15 C 2.218176 3.244538 1.559107 2.367421 0.000000 16 H 4.279150 4.169803 1.105837 3.113788 2.258075 17 H 4.165797 5.764955 2.985107 1.099039 2.985107 18 H 4.865361 6.371544 3.151674 1.099892 3.151674 19 H 2.524023 3.298021 2.258075 3.113788 1.105837 20 O 4.378105 5.168826 1.448790 1.438998 2.389984 21 O 2.835056 4.544027 2.389985 1.438998 1.448790 22 H 2.516466 4.274108 3.316478 2.827496 2.717542 23 H 4.179212 4.933375 2.717542 2.827495 3.316478 16 17 18 19 20 16 H 0.000000 17 H 3.899383 0.000000 18 H 3.632299 1.858256 0.000000 19 H 2.486055 3.899383 3.632299 0.000000 20 O 2.018856 2.080923 2.057734 3.136383 0.000000 21 O 3.136383 2.080923 2.057734 2.018856 2.317373 22 H 4.407005 2.321895 3.825332 3.695816 3.422359 23 H 3.695816 2.321895 3.825332 4.407005 2.518114 21 22 23 21 O 0.000000 22 H 2.518114 0.000000 23 H 3.422358 2.317986 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882753 1.1700147 1.0735530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3868901294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000777 0.000000 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019409619 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 -0.002979430 0.000139699 0.002443113 2 6 -0.007490656 0.000609656 -0.003135560 3 6 0.001079156 0.000199960 -0.002095771 4 6 0.001079155 -0.000199914 -0.002095765 5 6 -0.007490648 -0.000609582 -0.003135562 6 6 -0.002979433 -0.000139770 0.002443111 7 1 0.000340778 0.000034427 0.001712818 8 1 -0.000731963 0.000083724 -0.000312983 9 1 0.000827262 -0.000121844 -0.001224380 10 1 0.000827262 0.000121876 -0.001224374 11 1 -0.000731963 -0.000083716 -0.000312984 12 1 0.000340777 -0.000034472 0.001712816 13 6 0.002290217 -0.000380870 0.003045562 14 6 0.003577946 0.000000011 -0.001015245 15 6 0.002290224 0.000380809 0.003045566 16 1 0.000132057 -0.000653423 -0.000055730 17 1 0.000239994 0.000000001 -0.000079855 18 1 0.000330639 0.000000001 -0.000181137 19 1 0.000132058 0.000653427 -0.000055714 20 8 0.003727533 0.000253580 -0.000497228 21 8 0.003727563 -0.000253557 -0.000497234 22 1 0.000730736 -0.000130867 0.000758266 23 1 0.000730737 0.000130847 0.000758269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007490656 RMS 0.001942134 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 = 0.000004007 at pt 33 Maximum DWI gradient std dev = 0.012343040 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12012 # 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 2.037116 0.670693 -0.694738 2 6 0 0.833751 1.298256 -0.011730 3 6 0 0.729842 0.771099 1.442452 4 6 0 0.729842 -0.771137 1.442432 5 6 0 0.833751 -1.298256 -0.011764 6 6 0 2.037116 -0.670675 -0.694755 7 1 0 2.788632 1.310577 -1.129835 8 1 0 0.867675 2.404882 -0.019984 9 1 0 1.562931 1.163833 2.048983 10 1 0 1.562931 -1.163886 2.048952 11 1 0 0.867675 -2.404882 -0.020046 12 1 0 2.788632 -1.310548 -1.129870 13 6 0 -0.401067 0.778816 -0.806444 14 6 0 -2.299349 -0.000004 0.361749 15 6 0 -0.401067 -0.778795 -0.806464 16 1 0 -0.454853 1.231844 -1.815024 17 1 0 -2.178376 -0.000019 1.454079 18 1 0 -3.338684 0.000000 0.001646 19 1 0 -0.454854 -1.231797 -1.815056 20 8 0 -1.651700 1.159655 -0.190365 21 8 0 -1.651700 -1.159650 -0.190395 22 1 0 -0.200796 -1.162715 1.895378 23 1 0 -0.200796 1.162666 1.895408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519350 0.000000 3 C 2.507315 1.550270 0.000000 4 C 2.890559 2.531358 1.542236 0.000000 5 C 2.406512 2.596513 2.531358 1.550270 0.000000 6 C 1.341368 2.406512 2.890559 2.507315 1.519350 7 H 1.078674 2.252081 3.338610 3.897269 3.446397 8 H 2.197794 1.107177 2.197035 3.499251 3.703303 9 H 2.827727 2.190048 1.102795 2.192270 3.292455 10 H 3.334422 3.292455 2.192270 1.102795 2.190048 11 H 3.358863 3.703303 3.499251 2.197035 1.107177 12 H 2.163199 3.446397 3.897269 3.338610 2.252081 13 C 2.443135 1.557615 2.517249 2.956137 2.543721 14 C 4.513417 3.411933 3.307343 3.307343 3.411933 15 C 2.838703 2.543722 2.956137 2.517249 1.557615 16 H 2.789237 2.217382 3.496704 4.003305 3.363578 17 H 4.778874 3.592634 3.008735 3.008735 3.592634 18 H 5.462052 4.369768 4.384452 4.384452 4.369768 19 H 3.329339 3.363578 4.003305 3.496704 2.217382 20 O 3.755108 2.495714 2.913555 3.473575 3.500099 21 O 4.148721 3.500099 3.473575 2.913556 2.495714 22 H 3.883083 3.280812 2.193369 1.106607 2.173902 23 H 3.458200 2.173902 1.106607 2.193369 3.280812 6 7 8 9 10 6 C 0.000000 7 H 2.163199 0.000000 8 H 3.358863 2.473732 0.000000 9 H 3.334422 3.410097 2.510818 0.000000 10 H 2.827727 4.210701 4.183299 2.327719 0.000000 11 H 2.197794 4.327395 4.809765 4.183299 2.510818 12 H 1.078674 2.621125 4.327395 4.210701 3.410097 13 C 2.838703 3.249851 2.207333 3.486974 3.972992 14 C 4.513417 5.461685 3.994903 4.372469 4.372469 15 C 2.443135 3.826777 3.516256 3.972992 3.486974 16 H 3.329338 3.316003 2.519379 4.359659 4.974062 17 H 4.778874 5.750255 4.151486 3.963059 3.963059 18 H 5.462052 6.367250 4.845347 5.438008 5.438008 19 H 2.789238 4.177726 4.265771 4.974062 4.359659 20 O 4.148720 4.541137 2.815470 3.917722 4.554913 21 O 3.755109 5.167312 4.368316 4.554913 3.917722 22 H 3.458200 4.919936 4.187839 2.923551 1.770401 23 H 3.883083 4.255661 2.520607 1.770401 2.923551 11 12 13 14 15 11 H 0.000000 12 H 2.473732 0.000000 13 C 3.516256 3.826777 0.000000 14 C 3.994903 5.461685 2.361083 0.000000 15 C 2.207333 3.249851 1.557610 2.361083 0.000000 16 H 4.265771 4.177725 1.106961 3.107726 2.250057 17 H 4.151486 5.750256 2.979156 1.099008 2.979156 18 H 4.845347 6.367250 3.144703 1.099951 3.144703 19 H 2.519379 3.316003 2.250057 3.107726 1.106961 20 O 4.368316 5.167312 1.445224 1.438434 2.387728 21 O 2.815470 4.541137 2.387728 1.438434 1.445225 22 H 2.520607 4.255661 3.333090 2.847427 2.736321 23 H 4.187839 4.919936 2.736321 2.847427 3.333090 16 17 18 19 20 16 H 0.000000 17 H 3.895516 0.000000 18 H 3.624115 1.858999 0.000000 19 H 2.463641 3.895516 3.624115 0.000000 20 O 2.019200 2.080006 2.056109 3.129074 0.000000 21 O 3.129074 2.080006 2.056109 2.019200 2.319305 22 H 4.423296 2.336115 3.845058 3.719763 3.442216 23 H 3.719763 2.336114 3.845058 4.423296 2.540783 21 22 23 21 O 0.000000 22 H 2.540784 0.000000 23 H 3.442216 2.325381 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929276 1.1775434 1.0774528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8275334398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000966 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) = -0.113072397230 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.001353778 0.000174427 0.002465371 2 6 -0.002630218 0.001047340 -0.000906144 3 6 0.001478726 0.000221751 -0.000925536 4 6 0.001478725 -0.000221731 -0.000925536 5 6 -0.002630216 -0.001047318 -0.000906166 6 6 -0.001353779 -0.000174498 0.002465368 7 1 0.000023141 -0.000148586 0.000819951 8 1 -0.000340321 0.000082273 -0.000120057 9 1 0.000350127 -0.000134272 -0.000572016 10 1 0.000350127 0.000134287 -0.000572012 11 1 -0.000340322 -0.000082270 -0.000120059 12 1 0.000023141 0.000148564 0.000819955 13 6 -0.000413923 -0.000180347 -0.000910067 14 6 0.001694658 0.000000000 -0.000131920 15 6 -0.000413915 0.000180382 -0.000910063 16 1 -0.000031718 -0.000139656 -0.000114742 17 1 0.000184148 0.000000000 -0.000015050 18 1 0.000138859 -0.000000001 0.000000513 19 1 -0.000031717 0.000139660 -0.000114738 20 8 0.001390274 0.000460225 0.000029871 21 8 0.001390292 -0.000460221 0.000029859 22 1 0.000518845 -0.000021184 0.000306609 23 1 0.000518845 0.000021176 0.000306609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630218 RMS 0.000871709 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025682399 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37150 # 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 2.032924 0.670930 -0.682166 2 6 0 0.823402 1.301782 -0.015857 3 6 0 0.737410 0.771697 1.438514 4 6 0 0.737409 -0.771735 1.438494 5 6 0 0.823402 -1.301782 -0.015890 6 6 0 2.032923 -0.670912 -0.682183 7 1 0 2.797594 1.308847 -1.096218 8 1 0 0.851887 2.408519 -0.025875 9 1 0 1.585432 1.160639 2.027573 10 1 0 1.585432 -1.160692 2.027543 11 1 0 0.851886 -2.408519 -0.025938 12 1 0 2.797594 -1.308820 -1.096252 13 6 0 -0.404100 0.778600 -0.812968 14 6 0 -2.292857 -0.000004 0.363247 15 6 0 -0.404101 -0.778579 -0.812988 16 1 0 -0.458848 1.229468 -1.822523 17 1 0 -2.166368 -0.000019 1.454980 18 1 0 -3.333667 0.000000 0.007410 19 1 0 -0.458849 -1.229421 -1.822555 20 8 0 -1.649112 1.160854 -0.190555 21 8 0 -1.649113 -1.160849 -0.190585 22 1 0 -0.181534 -1.164669 1.911349 23 1 0 -0.181534 1.164619 1.911379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518185 0.000000 3 C 2.487126 1.550348 0.000000 4 C 2.873471 2.534167 1.543432 0.000000 5 C 2.407999 2.603564 2.534167 1.550348 0.000000 6 C 1.341842 2.407999 2.873471 2.487126 1.518185 7 H 1.078471 2.250481 3.310251 3.872718 3.446727 8 H 2.201087 1.107149 2.199256 3.503069 3.710424 9 H 2.789758 2.185456 1.103362 2.190941 3.289369 10 H 3.301152 3.289369 2.190941 1.103362 2.185456 11 H 3.362809 3.710424 3.503069 2.199256 1.107149 12 H 2.162312 3.446727 3.872719 3.310251 2.250481 13 C 2.442906 1.554306 2.524334 2.962374 2.543635 14 C 4.500602 3.398446 3.306696 3.306696 3.398446 15 C 2.838534 2.543636 2.962374 2.524334 1.554306 16 H 2.796660 2.216627 3.503562 4.008750 3.363824 17 H 4.759371 3.577257 3.004620 3.004620 3.577257 18 H 5.452151 4.356191 4.383747 4.383747 4.356191 19 H 3.334779 3.363824 4.008750 3.503562 2.216627 20 O 3.746878 2.482681 2.915612 3.476231 3.494053 21 O 4.141794 3.494053 3.476231 2.915612 2.482681 22 H 3.872927 3.287461 2.194890 1.105643 2.177831 23 H 3.445871 2.177831 1.105643 2.194890 3.287461 6 7 8 9 10 6 C 0.000000 7 H 2.162312 0.000000 8 H 3.362809 2.478041 0.000000 9 H 3.301153 3.354009 2.512358 0.000000 10 H 2.789758 4.162433 4.182568 2.321330 0.000000 11 H 2.201087 4.330137 4.817037 4.182569 2.512358 12 H 1.078471 2.617667 4.330137 4.162433 3.354009 13 C 2.838534 3.257643 2.203101 3.488963 3.973360 14 C 4.500602 5.454890 3.980178 4.377008 4.377008 15 C 2.442906 3.832547 3.514917 3.973360 3.488963 16 H 3.334778 3.337399 2.517167 4.359708 4.971413 17 H 4.759371 5.732596 4.135680 3.968751 3.968752 18 H 5.452151 6.365802 4.829175 5.442947 5.442947 19 H 2.796660 4.192230 4.263882 4.971413 4.359708 20 O 4.141794 4.540410 2.799783 3.922036 4.557610 21 O 3.746878 5.166505 4.361481 4.557610 3.922036 22 H 3.445871 4.902953 4.193861 2.922795 1.770786 23 H 3.872927 4.235758 2.523529 1.770786 2.922795 11 12 13 14 15 11 H 0.000000 12 H 2.478041 0.000000 13 C 3.514917 3.832547 0.000000 14 C 3.980178 5.454890 2.357352 0.000000 15 C 2.203101 3.257643 1.557178 2.357352 0.000000 16 H 4.263882 4.192229 1.107014 3.106892 2.248202 17 H 4.135680 5.732596 2.975806 1.099036 2.975806 18 H 4.829175 6.365802 3.140318 1.099956 3.140318 19 H 2.517167 3.337399 2.248202 3.106892 1.107014 20 O 4.361481 5.166505 1.443458 1.438296 2.387232 21 O 2.799783 4.540410 2.387232 1.438296 1.443458 22 H 2.523529 4.235758 3.353764 2.865441 2.760546 23 H 4.193861 4.902953 2.760546 2.865441 3.353764 16 17 18 19 20 16 H 0.000000 17 H 3.894777 0.000000 18 H 3.622821 1.859582 0.000000 19 H 2.458889 3.894777 3.622821 0.000000 20 O 2.021078 2.079173 2.055358 3.129468 0.000000 21 O 3.129468 2.079174 2.055358 2.021078 2.321703 22 H 4.444164 2.346114 3.862303 3.744748 3.461191 23 H 3.744748 2.346114 3.862302 4.444164 2.563577 21 22 23 21 O 0.000000 22 H 2.563577 0.000000 23 H 3.461191 2.329288 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944459 1.1819329 1.0791146 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0026577065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.113524578973 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.000068411 0.000079239 0.001136195 2 6 -0.000747080 0.000187907 -0.000372960 3 6 0.000684833 0.000096441 -0.000245469 4 6 0.000684832 -0.000096436 -0.000245470 5 6 -0.000747079 -0.000187898 -0.000372963 6 6 -0.000068411 -0.000079273 0.001136194 7 1 -0.000024422 -0.000079951 0.000305564 8 1 -0.000100116 0.000001188 -0.000040217 9 1 0.000056711 -0.000044384 -0.000201298 10 1 0.000056710 0.000044389 -0.000201296 11 1 -0.000100116 -0.000001187 -0.000040217 12 1 -0.000024422 0.000079942 0.000305566 13 6 -0.000355807 -0.000022242 -0.000711360 14 6 0.000544250 -0.000000007 0.000397160 15 6 -0.000355805 0.000022266 -0.000711361 16 1 -0.000043382 0.000001815 -0.000052069 17 1 0.000125472 0.000000000 0.000017264 18 1 0.000026666 -0.000000002 0.000106212 19 1 -0.000043381 -0.000001812 -0.000052069 20 8 0.000012997 0.000058411 -0.000135161 21 8 0.000013005 -0.000058405 -0.000135162 22 1 0.000236479 0.000021262 0.000056459 23 1 0.000236479 -0.000021264 0.000056458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136195 RMS 0.000327078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038422817 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62525 # 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 2.034184 0.671020 -0.671150 2 6 0 0.817471 1.302428 -0.019509 3 6 0 0.741492 0.772004 1.435607 4 6 0 0.741492 -0.772041 1.435587 5 6 0 0.817470 -1.302427 -0.019543 6 6 0 2.034184 -0.671003 -0.671168 7 1 0 2.807417 1.308339 -1.069533 8 1 0 0.842867 2.409210 -0.031000 9 1 0 1.596895 1.159593 2.015183 10 1 0 1.596895 -1.159646 2.015153 11 1 0 0.842867 -2.409209 -0.031062 12 1 0 2.807416 -1.308312 -1.069567 13 6 0 -0.407379 0.778483 -0.819153 14 6 0 -2.282829 -0.000005 0.375411 15 6 0 -0.407379 -0.778462 -0.819173 16 1 0 -0.462497 1.230212 -1.828191 17 1 0 -2.129561 -0.000019 1.464035 18 1 0 -3.332005 0.000000 0.044613 19 1 0 -0.462497 -1.230165 -1.828223 20 8 0 -1.652406 1.159923 -0.195975 21 8 0 -1.652406 -1.159918 -0.196005 22 1 0 -0.170773 -1.165865 1.918913 23 1 0 -0.170773 1.165815 1.918943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.473798 1.550640 0.000000 4 C 2.862135 2.535054 1.544046 0.000000 5 C 2.408210 2.604855 2.535054 1.550640 0.000000 6 C 1.342022 2.408210 2.862135 2.473798 1.517796 7 H 1.078320 2.249993 3.291113 3.856378 3.446515 8 H 2.202347 1.107133 2.200376 3.504499 3.711742 9 H 2.765197 2.183547 1.103562 2.190630 3.287728 10 H 3.280058 3.287728 2.190630 1.103562 2.183547 11 H 3.364039 3.711742 3.504499 2.200376 1.107133 12 H 2.162031 3.446515 3.856378 3.291113 2.249993 13 C 2.448404 1.553771 2.530590 2.967808 2.543584 14 C 4.492457 3.385875 3.296442 3.296442 3.385875 15 C 2.843262 2.543584 2.967808 2.530590 1.553771 16 H 2.807999 2.216949 3.508835 4.013833 3.365084 17 H 4.727164 3.547149 2.973176 2.973176 3.547149 18 H 5.455141 4.349549 4.373126 4.373126 4.349549 19 H 3.344658 3.365084 4.013833 3.508835 2.216949 20 O 3.749101 2.480269 2.922890 3.482130 3.492075 21 O 4.143554 3.492075 3.482130 2.922890 2.480269 22 H 3.865800 3.290376 2.195711 1.104956 2.180112 23 H 3.437331 2.180112 1.104956 2.195711 3.290376 6 7 8 9 10 6 C 0.000000 7 H 2.162031 0.000000 8 H 3.364039 2.479904 0.000000 9 H 3.280058 3.317071 2.513357 0.000000 10 H 2.765196 4.131779 4.182347 2.319239 0.000000 11 H 2.202347 4.331056 4.818420 4.182347 2.513357 12 H 1.078320 2.616651 4.331056 4.131779 3.317071 13 C 2.843262 3.267774 2.200811 3.492251 3.975770 14 C 4.492457 5.450709 3.967299 4.368727 4.368727 15 C 2.448404 3.840876 3.513629 3.975770 3.492251 16 H 3.344658 3.357678 2.514738 4.360918 4.972304 17 H 4.727164 5.701273 4.107900 3.941439 3.941439 18 H 5.455141 6.375387 4.820743 5.433402 5.433402 19 H 2.807999 4.208557 4.263688 4.972304 4.360918 20 O 4.143554 4.546993 2.795411 3.930289 4.563709 21 O 3.749102 5.171592 4.358014 4.563709 3.930289 22 H 3.437331 4.891023 4.196521 2.922614 1.770297 23 H 3.865800 4.221483 2.525030 1.770297 2.922614 11 12 13 14 15 11 H 0.000000 12 H 2.479904 0.000000 13 C 3.513629 3.840876 0.000000 14 C 3.967299 5.450709 2.355916 0.000000 15 C 2.200811 3.267774 1.556946 2.355916 0.000000 16 H 4.263688 4.208557 1.106912 3.111737 2.248539 17 H 4.107900 5.701273 2.963938 1.099360 2.963938 18 H 4.820743 6.375387 3.147311 1.100089 3.147311 19 H 2.514738 3.357678 2.248539 3.111737 1.106912 20 O 4.358015 5.171592 1.443586 1.438523 2.386589 21 O 2.795411 4.546993 2.386589 1.438523 1.443586 22 H 2.525030 4.221483 3.366524 2.863985 2.775461 23 H 4.196521 4.891023 2.775461 2.863985 3.366524 16 17 18 19 20 16 H 0.000000 17 H 3.889900 0.000000 18 H 3.640727 1.860276 0.000000 19 H 2.460378 3.889900 3.640727 0.000000 20 O 2.021127 2.080571 2.055324 3.129319 0.000000 21 O 3.129319 2.080571 2.055324 2.021127 2.319841 22 H 4.457250 2.324427 3.855597 3.759025 3.475238 23 H 3.759025 2.324427 3.855597 4.457250 2.582276 21 22 23 21 O 0.000000 22 H 2.582276 0.000000 23 H 3.475238 2.331680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962098 1.1828972 1.0794498 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0506529499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.113645236761 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000037523 0.000035566 0.000075033 2 6 -0.000008915 -0.000009751 -0.000025511 3 6 -0.000041329 0.000018292 0.000010738 4 6 -0.000041329 -0.000018293 0.000010738 5 6 -0.000008915 0.000009751 -0.000025511 6 6 0.000037522 -0.000035568 0.000075030 7 1 -0.000053452 -0.000035467 0.000051166 8 1 -0.000000249 -0.000007618 -0.000000932 9 1 -0.000028486 -0.000008572 -0.000017632 10 1 -0.000028485 0.000008573 -0.000017632 11 1 -0.000000249 0.000007619 -0.000000932 12 1 -0.000053453 0.000035466 0.000051167 13 6 -0.000020159 0.000000942 -0.000068816 14 6 0.000287433 -0.000000003 0.000319946 15 6 -0.000020159 -0.000000940 -0.000068815 16 1 0.000001825 -0.000000040 -0.000005453 17 1 0.000069885 0.000000002 -0.000162153 18 1 0.000181725 -0.000000002 0.000129711 19 1 0.000001825 0.000000040 -0.000005453 20 8 -0.000184880 -0.000140484 -0.000151732 21 8 -0.000184882 0.000140488 -0.000151730 22 1 0.000028602 0.000006681 -0.000010613 23 1 0.000028602 -0.000006681 -0.000010613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319946 RMS 0.000082597 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136315243 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22598 NET REACTION COORDINATE UP TO THIS POINT = 4.85123 # 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 2.034169 0.671029 -0.667740 2 6 0 0.815593 1.302371 -0.019603 3 6 0 0.738144 0.772053 1.435532 4 6 0 0.738144 -0.772091 1.435512 5 6 0 0.815592 -1.302371 -0.019637 6 6 0 2.034168 -0.671012 -0.667757 7 1 0 2.808556 1.308347 -1.063482 8 1 0 0.840959 2.409158 -0.031053 9 1 0 1.593677 1.159221 2.015275 10 1 0 1.593677 -1.159274 2.015245 11 1 0 0.840959 -2.409157 -0.031115 12 1 0 2.808556 -1.308320 -1.063516 13 6 0 -0.407337 0.778742 -0.822375 14 6 0 -2.267118 -0.000005 0.392274 15 6 0 -0.407337 -0.778721 -0.822395 16 1 0 -0.460467 1.230975 -1.831198 17 1 0 -2.076000 -0.000019 1.475267 18 1 0 -3.327038 -0.000001 0.097678 19 1 0 -0.460467 -1.230927 -1.831229 20 8 0 -1.655958 1.157905 -0.204551 21 8 0 -1.655958 -1.157899 -0.204581 22 1 0 -0.173336 -1.166838 1.919159 23 1 0 -0.173336 1.166788 1.919190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.472577 1.550695 0.000000 4 C 2.861108 2.535104 1.544144 0.000000 5 C 2.408168 2.604743 2.535104 1.550695 0.000000 6 C 1.342041 2.408168 2.861108 2.472577 1.517762 7 H 1.078176 2.249805 3.289269 3.854841 3.446355 8 H 2.202320 1.107136 2.200353 3.504529 3.711633 9 H 2.762414 2.183263 1.103602 2.190440 3.287205 10 H 3.277567 3.287205 2.190440 1.103602 2.183263 11 H 3.364014 3.711633 3.504529 2.200353 1.107136 12 H 2.161975 3.446355 3.854841 3.289269 2.249805 13 C 2.448767 1.553765 2.531860 2.969050 2.543812 14 C 4.480511 3.371784 3.273539 3.273539 3.371785 15 C 2.843702 2.543812 2.969050 2.531860 1.553765 16 H 2.808982 2.217047 3.509814 4.015013 3.365698 17 H 4.683618 3.506019 2.918404 2.918404 3.506019 18 H 5.456985 4.344113 4.348750 4.348750 4.344114 19 H 3.345796 3.365698 4.015013 3.509814 2.217047 20 O 3.750817 2.482668 2.927537 3.485170 3.492236 21 O 4.144458 3.492236 3.485170 2.927537 2.482668 22 H 3.865602 3.291470 2.196358 1.104779 2.180661 23 H 3.436722 2.180661 1.104779 2.196358 3.291470 6 7 8 9 10 6 C 0.000000 7 H 2.161975 0.000000 8 H 3.364014 2.479745 0.000000 9 H 3.277567 3.313143 2.513242 0.000000 10 H 2.762414 4.128395 4.181821 2.318495 0.000000 11 H 2.202320 4.330942 4.818315 4.181821 2.513242 12 H 1.078176 2.616666 4.330942 4.128395 3.313143 13 C 2.843702 3.268116 2.200611 3.493004 3.976437 14 C 4.480511 5.439989 3.955175 4.345535 4.345535 15 C 2.448767 3.841346 3.513835 3.976437 3.493004 16 H 3.345796 3.358852 2.514428 4.361193 4.972717 17 H 4.683618 5.658265 4.072074 3.886126 3.886126 18 H 5.456985 6.380093 4.815893 5.406886 5.406886 19 H 2.808982 4.209972 4.264337 4.972717 4.361193 20 O 4.144457 4.548877 2.798273 3.935448 4.566939 21 O 3.750817 5.172231 4.357591 4.566939 3.935449 22 H 3.436722 4.890233 4.197603 2.922691 1.769640 23 H 3.865602 4.219959 2.525020 1.769640 2.922691 11 12 13 14 15 11 H 0.000000 12 H 2.479745 0.000000 13 C 3.513835 3.841346 0.000000 14 C 3.955176 5.439989 2.353849 0.000000 15 C 2.200611 3.268116 1.557463 2.353849 0.000000 16 H 4.264337 4.209972 1.106824 3.118192 2.249307 17 H 4.072074 5.658265 2.944498 1.099728 2.944498 18 H 4.815893 6.380093 3.158734 1.100099 3.158734 19 H 2.514428 3.358852 2.249307 3.118192 1.106824 20 O 4.357591 5.172230 1.443789 1.438913 2.385646 21 O 2.798273 4.548877 2.385646 1.438913 1.443789 22 H 2.525020 4.219959 3.369874 2.841971 2.778761 23 H 4.197603 4.890233 2.778761 2.841971 3.369874 16 17 18 19 20 16 H 0.000000 17 H 3.880465 0.000000 18 H 3.667846 1.860873 0.000000 19 H 2.461902 3.880465 3.667846 0.000000 20 O 2.020029 2.083029 2.055383 3.127587 0.000000 21 O 3.127587 2.083029 2.055383 2.020029 2.315803 22 H 4.460620 2.275662 3.824283 3.761910 3.480336 23 H 3.761910 2.275661 3.824282 4.460619 2.590081 21 22 23 21 O 0.000000 22 H 2.590081 0.000000 23 H 3.480336 2.333626 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947718 1.1846611 1.0819669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1598502429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.113670893652 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-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 -0.000001119 0.000001240 0.000009385 2 6 -0.000006850 -0.000000091 -0.000002008 3 6 0.000005060 0.000003576 0.000000291 4 6 0.000005057 -0.000003576 0.000000291 5 6 -0.000006848 0.000000091 -0.000002007 6 6 -0.000001114 -0.000001241 0.000009394 7 1 -0.000002110 -0.000001221 0.000002401 8 1 -0.000000006 -0.000000548 -0.000000002 9 1 -0.000000735 -0.000000231 0.000000015 10 1 -0.000000738 0.000000228 0.000000018 11 1 -0.000000008 0.000000548 -0.000000002 12 1 -0.000002110 0.000001221 0.000002403 13 6 -0.000029195 0.000007875 -0.000013330 14 6 0.000006310 -0.000000001 -0.000018290 15 6 -0.000029195 -0.000007871 -0.000013335 16 1 0.000003536 -0.000003700 0.000000002 17 1 -0.000034190 0.000000004 -0.000361847 18 1 0.000366501 -0.000000002 0.000086621 19 1 0.000003537 0.000003701 0.000000002 20 8 -0.000132076 -0.000210599 0.000148333 21 8 -0.000132071 0.000210595 0.000148340 22 1 -0.000005820 -0.000000147 0.000001661 23 1 -0.000005817 0.000000149 0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366501 RMS 0.000080271 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 = 0.000000655 at pt 39 Maximum DWI gradient std dev = 0.548930320 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25334 NET REACTION COORDINATE UP TO THIS POINT = 5.10457 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 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 2.040775 0.708866 -0.680675 2 6 0 1.130380 1.358565 0.126849 3 6 0 0.722410 0.770344 1.452985 4 6 0 0.722410 -0.770381 1.452965 5 6 0 1.130380 -1.358569 0.126813 6 6 0 2.040775 -0.708849 -0.680693 7 1 0 2.629622 1.245628 -1.417795 8 1 0 0.954776 2.429553 0.028779 9 1 0 1.439434 1.141403 2.215965 10 1 0 1.439434 -1.141461 2.215935 11 1 0 0.954774 -2.429554 0.028716 12 1 0 2.629622 -1.245591 -1.417828 13 6 0 -0.622478 0.693258 -0.986664 14 6 0 -2.342744 -0.000004 0.379443 15 6 0 -0.622478 -0.693233 -0.986681 16 1 0 -0.332678 1.423346 -1.718145 17 1 0 -2.198994 -0.000018 1.467481 18 1 0 -3.384695 0.000000 0.032678 19 1 0 -0.332678 -1.423302 -1.718181 20 8 0 -1.678000 1.165376 -0.178448 21 8 0 -1.678001 -1.165371 -0.178478 22 1 0 -0.269162 -1.160874 1.756991 23 1 0 -0.269161 1.160829 1.757020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379502 0.000000 3 C 2.508859 1.507011 0.000000 4 C 2.911817 2.541149 1.540725 0.000000 5 C 2.398988 2.717135 2.541150 1.507012 0.000000 6 C 1.417714 2.398988 2.911817 2.508858 1.379501 7 H 1.085449 2.155552 3.479185 3.992870 3.378666 8 H 2.154874 1.089711 2.198939 3.510254 3.793457 9 H 2.989853 2.122988 1.110832 2.179728 3.272603 10 H 3.489365 3.272602 2.179728 1.110832 2.122989 11 H 3.395926 3.793457 3.510254 2.198939 1.089710 12 H 2.170262 3.378666 3.992871 3.479186 2.155552 13 C 2.680819 2.180609 2.786853 3.146864 2.919304 14 C 4.565258 3.737927 3.337828 3.337828 3.737928 15 C 3.025300 2.919304 3.146864 2.786853 2.180608 16 H 2.687025 2.355575 3.405244 3.997698 3.644648 17 H 4.805490 3.837678 3.021302 3.021302 3.837679 18 H 5.517888 4.715980 4.413503 4.413503 4.715980 19 H 3.354972 3.644648 3.997697 3.405243 2.355574 20 O 3.780201 2.831523 2.929094 3.488643 3.788203 21 O 4.194552 3.788203 3.488644 2.929095 2.831524 22 H 3.843690 3.311141 2.192085 1.108211 2.157610 23 H 3.388574 2.157608 1.108210 2.192085 3.311142 6 7 8 9 10 6 C 0.000000 7 H 2.170262 0.000000 8 H 3.395926 2.509853 0.000000 9 H 3.489365 3.825129 2.584184 0.000000 10 H 2.989852 4.507630 4.215529 2.282864 0.000000 11 H 2.154875 4.290043 4.859107 4.215529 2.584184 12 H 1.085449 2.491219 4.290043 4.507631 3.825130 13 C 3.025300 3.326731 2.556086 3.835250 4.227802 14 C 4.565259 5.431950 4.110882 4.356661 4.356661 15 C 2.680819 3.810668 3.642895 4.227802 3.835250 16 H 3.354972 2.982786 2.392014 4.324013 5.019522 17 H 4.805490 5.761248 4.233078 3.886030 3.886031 18 H 5.517888 6.310900 4.973304 5.416804 5.416804 19 H 2.687025 3.998579 4.421979 5.019521 4.324012 20 O 4.194551 4.483082 2.927900 3.930927 4.557737 21 O 3.780202 5.089640 4.460712 4.557737 3.930927 22 H 3.388575 4.926811 4.168442 2.903522 1.769268 23 H 3.843689 4.299951 2.468704 1.769268 2.903523 11 12 13 14 15 11 H 0.000000 12 H 2.509855 0.000000 13 C 3.642894 3.810668 0.000000 14 C 4.110881 5.431950 2.303513 0.000000 15 C 2.556084 3.326731 1.386491 2.303514 0.000000 16 H 4.421978 3.998579 1.073349 3.235146 2.258081 17 H 4.233077 5.761249 2.998143 1.097493 2.998143 18 H 4.973302 6.310900 3.024815 1.098139 3.024815 19 H 2.392012 2.982786 2.258081 3.235146 1.073349 20 O 4.460710 5.089639 1.410756 1.453010 2.285124 21 O 2.927899 4.483083 2.285125 1.453011 1.410757 22 H 2.468705 4.299953 3.330207 2.746815 2.805576 23 H 4.168441 4.926810 2.805575 2.746815 3.330206 16 17 18 19 20 16 H 0.000000 17 H 3.956932 0.000000 18 H 3.795537 1.861330 0.000000 19 H 2.846649 3.956932 3.795537 0.000000 20 O 2.060851 2.082945 2.077374 3.298776 0.000000 21 O 3.298777 2.082946 2.077373 2.060851 2.330747 22 H 4.331142 2.270606 3.745320 3.485645 3.337991 23 H 3.485644 2.270606 3.745321 4.331142 2.393926 21 22 23 21 O 0.000000 22 H 2.393927 0.000000 23 H 3.337992 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): 1.8962789 1.0946053 1.0204556 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2022776068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= -0.006330 0.000000 -0.004121 Rot= 1.000000 0.000000 0.000283 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643677281641E-02 A.U. after 17 cycles NFock= 16 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=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.29D-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= 67 RMS=3.83D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.17D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-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 -0.000568697 0.002796773 0.001062250 2 6 0.010245094 0.003167100 0.005033229 3 6 -0.000095152 -0.000041418 -0.000511796 4 6 -0.000095463 0.000041186 -0.000511989 5 6 0.010244447 -0.003166999 0.005034122 6 6 -0.000568328 -0.002796770 0.001061551 7 1 -0.000440121 -0.000171933 -0.000420361 8 1 0.000150786 0.000059042 0.000151985 9 1 -0.000172875 -0.000069875 0.000183237 10 1 -0.000172864 0.000069865 0.000183241 11 1 0.000150894 -0.000059188 0.000151908 12 1 -0.000440205 0.000172025 -0.000420203 13 6 -0.009024157 -0.002869689 -0.007080288 14 6 -0.000789401 -0.000000345 0.000483389 15 6 -0.009024484 0.002869500 -0.007080035 16 1 0.000746543 0.000110828 0.000966557 17 1 -0.000029848 0.000000000 0.000028145 18 1 -0.000051268 0.000000069 0.000033386 19 1 0.000746514 -0.000110816 0.000966532 20 8 -0.000372699 0.000287827 0.000625123 21 8 -0.000372277 -0.000287229 0.000624921 22 1 -0.000033005 -0.000033748 -0.000282570 23 1 -0.000033434 0.000033794 -0.000282333 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245094 RMS 0.002913324 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 = 0.000020119 at pt 18 Maximum DWI gradient std dev = 0.028859309 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039640 0.713488 -0.678749 2 6 0 1.146759 1.363243 0.134403 3 6 0 0.722355 0.770289 1.452314 4 6 0 0.722355 -0.770327 1.452294 5 6 0 1.146759 -1.363246 0.134367 6 6 0 2.039640 -0.713470 -0.678768 7 1 0 2.622182 1.243055 -1.425983 8 1 0 0.958424 2.431562 0.032020 9 1 0 1.435970 1.140145 2.219977 10 1 0 1.435970 -1.140203 2.219947 11 1 0 0.958424 -2.431563 0.031957 12 1 0 2.622182 -1.243018 -1.426015 13 6 0 -0.636701 0.687985 -0.997519 14 6 0 -2.343993 -0.000005 0.380175 15 6 0 -0.636702 -0.687959 -0.997537 16 1 0 -0.318409 1.429002 -1.704513 17 1 0 -2.199619 -0.000019 1.468045 18 1 0 -3.385855 0.000000 0.033322 19 1 0 -0.318409 -1.428959 -1.704549 20 8 0 -1.678582 1.165749 -0.177694 21 8 0 -1.678583 -1.165744 -0.177724 22 1 0 -0.270127 -1.161294 1.751731 23 1 0 -0.270127 1.161249 1.751761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371362 0.000000 3 C 2.505972 1.506188 0.000000 4 C 2.911750 2.543438 1.540616 0.000000 5 C 2.402336 2.726489 2.543438 1.506188 0.000000 6 C 1.426958 2.402336 2.911751 2.505972 1.371362 7 H 1.085428 2.150841 3.481011 3.993435 3.377036 8 H 2.150814 1.089614 2.198361 3.510698 3.800858 9 H 2.991499 2.117318 1.111461 2.179103 3.271144 10 H 3.493283 3.271143 2.179103 1.111461 2.117318 11 H 3.400805 3.800857 3.510699 2.198361 1.089614 12 H 2.173862 3.377036 3.993436 3.481011 2.150842 13 C 2.695379 2.217646 2.802765 3.158369 2.944393 14 C 4.565811 3.755556 3.338462 3.338462 3.755556 15 C 3.037842 2.944393 3.158369 2.802765 2.217646 16 H 2.669185 2.352159 3.388606 3.985683 3.650322 17 H 4.805116 3.851666 3.021847 3.021847 3.851667 18 H 5.518343 4.734263 4.414100 4.414100 4.734263 19 H 3.347049 3.650322 3.985683 3.388605 2.352159 20 O 3.778991 2.849379 2.928790 3.488517 3.804701 21 O 4.196155 3.804702 3.488517 2.928791 2.849380 22 H 3.841492 3.316112 2.192187 1.107943 2.159680 23 H 3.382734 2.159679 1.107943 2.192188 3.316113 6 7 8 9 10 6 C 0.000000 7 H 2.173862 0.000000 8 H 3.400805 2.511257 0.000000 9 H 3.493284 3.835455 2.585143 0.000000 10 H 2.991499 4.514402 4.215754 2.280348 0.000000 11 H 2.150814 4.289114 4.863126 4.215755 2.585143 12 H 1.085428 2.486073 4.289114 4.514402 3.835454 13 C 3.037842 3.333467 2.577681 3.853920 4.241501 14 C 4.565811 5.428655 4.115785 4.355793 4.355793 15 C 2.695379 3.812178 3.651825 4.241501 3.853920 16 H 3.347049 2.959599 2.377178 4.308469 5.007998 17 H 4.805116 5.759374 4.236507 3.883669 3.883670 18 H 5.518343 6.306446 4.978480 5.415846 5.415846 19 H 2.669185 3.983005 4.421493 5.007999 4.308468 20 O 4.196155 4.478925 2.932587 3.930638 4.557031 21 O 3.778991 5.084981 4.465245 4.557031 3.930638 22 H 3.382735 4.923841 4.168376 2.902868 1.769305 23 H 3.841492 4.297697 2.465876 1.769305 2.902869 11 12 13 14 15 11 H 0.000000 12 H 2.511257 0.000000 13 C 3.651825 3.812178 0.000000 14 C 4.115785 5.428655 2.299177 0.000000 15 C 2.577681 3.333467 1.375944 2.299177 0.000000 16 H 4.421492 3.983005 1.072500 3.238977 2.254473 17 H 4.236507 5.759375 2.999178 1.097408 2.999178 18 H 4.978480 6.306447 3.015594 1.098082 3.015594 19 H 2.377177 2.959600 2.254473 3.238977 1.072500 20 O 4.465244 5.084981 1.409215 1.453606 2.279011 21 O 2.932587 4.478926 2.279011 1.453606 1.409215 22 H 2.465876 4.297697 3.333554 2.744208 2.813698 23 H 4.168376 4.923841 2.813698 2.744208 3.333554 16 17 18 19 20 16 H 0.000000 17 H 3.955525 0.000000 18 H 3.804122 1.861608 0.000000 19 H 2.857961 3.955525 3.804122 0.000000 20 O 2.061686 2.083014 2.078047 3.303614 0.000000 21 O 3.303614 2.083015 2.078047 2.061686 2.331493 22 H 4.319442 2.269797 3.742899 3.466965 3.334899 23 H 3.466965 2.269797 3.742899 4.319442 2.388841 21 22 23 21 O 0.000000 22 H 2.388841 0.000000 23 H 3.334899 2.322543 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911355 1.0906853 1.0170996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9622379353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000119 0.000000 0.000183 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888105866318E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=2.06D-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=3.69D-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 -0.000610479 0.003795582 0.001496250 2 6 0.015966076 0.005023914 0.008027392 3 6 0.000123276 -0.000017091 -0.000602034 4 6 0.000123267 0.000017068 -0.000602024 5 6 0.015966085 -0.005024048 0.008027301 6 6 -0.000610543 -0.003795637 0.001496154 7 1 -0.000636271 -0.000238504 -0.000659605 8 1 0.000410880 0.000190103 0.000337915 9 1 -0.000336908 -0.000125651 0.000385435 10 1 -0.000336909 0.000125640 0.000385441 11 1 0.000410895 -0.000190116 0.000337915 12 1 -0.000636270 0.000238513 -0.000659596 13 6 -0.014171711 -0.004023363 -0.011226375 14 6 -0.001361133 -0.000000038 0.000798464 15 6 -0.014171727 0.004023609 -0.011226295 16 1 0.001040897 0.000272325 0.001236650 17 1 -0.000061257 -0.000000009 0.000048537 18 1 -0.000100618 -0.000000001 0.000057732 19 1 0.001040887 -0.000272366 0.001236633 20 8 -0.000947866 0.000489036 0.001054201 21 8 -0.000947795 -0.000488961 0.001054175 22 1 -0.000076390 -0.000038234 -0.000502135 23 1 -0.000076386 0.000038231 -0.000502131 ------------------------------------------------------------------- Cartesian Forces: Max 0.015966085 RMS 0.004546031 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 = 0.000016893 at pt 45 Maximum DWI gradient std dev = 0.018689255 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # 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 2.039075 0.717228 -0.677239 2 6 0 1.162945 1.368275 0.142495 3 6 0 0.722621 0.770289 1.451825 4 6 0 0.722621 -0.770327 1.451805 5 6 0 1.162944 -1.368279 0.142459 6 6 0 2.039075 -0.717211 -0.677258 7 1 0 2.615000 1.240510 -1.434025 8 1 0 0.964556 2.434347 0.036691 9 1 0 1.431570 1.138616 2.225322 10 1 0 1.431570 -1.138674 2.225292 11 1 0 0.964555 -2.434348 0.036628 12 1 0 2.615000 -1.240473 -1.434057 13 6 0 -0.651092 0.683877 -1.008856 14 6 0 -2.345423 -0.000005 0.380993 15 6 0 -0.651092 -0.683851 -1.008873 16 1 0 -0.306194 1.433938 -1.692314 17 1 0 -2.200441 -0.000019 1.468686 18 1 0 -3.387209 0.000000 0.034053 19 1 0 -0.306195 -1.433894 -1.692351 20 8 0 -1.679452 1.166130 -0.176868 21 8 0 -1.679452 -1.166125 -0.176899 22 1 0 -0.271287 -1.161638 1.745381 23 1 0 -0.271287 1.161593 1.745412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365076 0.000000 3 C 2.503754 1.505263 0.000000 4 C 2.911821 2.545937 1.540616 0.000000 5 C 2.406003 2.736555 2.545938 1.505264 0.000000 6 C 1.434439 2.406003 2.911821 2.503754 1.365076 7 H 1.085467 2.147139 3.482864 3.994068 3.376322 8 H 2.147740 1.089524 2.197778 3.511555 3.809267 9 H 2.995245 2.112598 1.112012 2.178302 3.270321 10 H 3.498303 3.270321 2.178302 1.112012 2.112598 11 H 3.405383 3.809267 3.511555 2.197778 1.089524 12 H 2.176478 3.376322 3.994068 3.482864 2.147139 13 C 2.710734 2.254936 2.819486 3.171221 2.971127 14 C 4.567068 3.773290 3.339600 3.339600 3.773290 15 C 3.051230 2.971128 3.171222 2.819486 2.254936 16 H 2.654118 2.351426 3.374093 3.975264 3.657483 17 H 4.805511 3.865666 3.022904 3.022904 3.865666 18 H 5.519503 4.752666 4.415215 4.415215 4.752666 19 H 3.340370 3.657483 3.975265 3.374092 2.351426 20 O 3.778800 2.867416 2.929042 3.488896 3.821572 21 O 4.198191 3.821573 3.488896 2.929042 2.867416 22 H 3.838880 3.320652 2.192344 1.107774 2.160805 23 H 3.377050 2.160805 1.107774 2.192344 3.320652 6 7 8 9 10 6 C 0.000000 7 H 2.176478 0.000000 8 H 3.405383 2.512413 0.000000 9 H 3.498303 3.847299 2.585947 0.000000 10 H 2.995244 4.522347 4.215988 2.277291 0.000000 11 H 2.147740 4.288516 4.868696 4.215989 2.585947 12 H 1.085467 2.480982 4.288516 4.522348 3.847299 13 C 3.051230 3.340354 2.601467 3.873522 4.256628 14 C 4.567068 5.425769 4.123175 4.354731 4.354732 15 C 2.710734 3.814613 3.664244 4.256628 3.873521 16 H 3.340370 2.938963 2.367506 4.295918 4.998579 17 H 4.805511 5.757874 4.241928 3.880785 3.880785 18 H 5.519504 6.302431 4.986373 5.414678 5.414678 19 H 2.654118 3.968948 4.423538 4.998579 4.295917 20 O 4.198191 4.475298 2.940197 3.930614 4.556419 21 O 3.778800 5.080805 4.472114 4.556419 3.930615 22 H 3.377050 4.920325 4.168698 2.901937 1.769339 23 H 3.838881 4.294846 2.463115 1.769339 2.901937 11 12 13 14 15 11 H 0.000000 12 H 2.512414 0.000000 13 C 3.664243 3.814613 0.000000 14 C 4.123175 5.425769 2.295677 0.000000 15 C 2.601467 3.340354 1.367728 2.295677 0.000000 16 H 4.423537 3.968947 1.071756 3.242414 2.251905 17 H 4.241928 5.757875 3.001068 1.097313 3.001068 18 H 4.986373 6.302431 3.006940 1.098037 3.006940 19 H 2.367505 2.938964 2.251905 3.242414 1.071756 20 O 4.472113 5.080805 1.407940 1.454165 2.274244 21 O 2.940197 4.475299 2.274244 1.454165 1.407940 22 H 2.463115 4.294846 3.337065 2.740984 2.821073 23 H 4.168698 4.920325 2.821073 2.740984 3.337065 16 17 18 19 20 16 H 0.000000 17 H 3.954279 0.000000 18 H 3.811715 1.861878 0.000000 19 H 2.867832 3.954279 3.811716 0.000000 20 O 2.062555 2.083070 2.078649 3.307968 0.000000 21 O 3.307968 2.083070 2.078649 2.062555 2.332255 22 H 4.307666 2.268823 3.739923 3.448673 3.331138 23 H 3.448673 2.268823 3.739922 4.307666 2.382878 21 22 23 21 O 0.000000 22 H 2.382879 0.000000 23 H 3.331138 2.323232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852435 1.0862914 1.0133931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6727069007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.120599916795E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.000177707 0.003602001 0.001364448 2 6 0.018431578 0.006096458 0.009777091 3 6 0.000541545 0.000043687 -0.000436431 4 6 0.000541535 -0.000043705 -0.000436417 5 6 0.018431578 -0.006096685 0.009776971 6 6 -0.000177739 -0.003602033 0.001364343 7 1 -0.000696160 -0.000259602 -0.000747604 8 1 0.000744868 0.000312112 0.000542599 9 1 -0.000490240 -0.000167667 0.000583401 10 1 -0.000490242 0.000167650 0.000583408 11 1 0.000744876 -0.000312127 0.000542595 12 1 -0.000696162 0.000259618 -0.000747594 13 6 -0.016636512 -0.003581004 -0.013489867 14 6 -0.001787177 -0.000000024 0.001011932 15 6 -0.016636522 0.003581330 -0.013489799 16 1 0.000994317 0.000300182 0.001202672 17 1 -0.000091636 -0.000000005 0.000064596 18 1 -0.000140021 -0.000000001 0.000076442 19 1 0.000994312 -0.000300217 0.001202661 20 8 -0.001591416 0.000575757 0.001314768 21 8 -0.001591369 -0.000575737 0.001314749 22 1 -0.000110853 -0.000029074 -0.000687484 23 1 -0.000110853 0.000029084 -0.000687481 ------------------------------------------------------------------- Cartesian Forces: Max 0.018431578 RMS 0.005307383 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 = 0.000011142 at pt 45 Maximum DWI gradient std dev = 0.010329979 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # 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 2.039010 0.720180 -0.676100 2 6 0 1.178924 1.373516 0.150982 3 6 0 0.723249 0.770342 1.451574 4 6 0 0.723249 -0.770380 1.451554 5 6 0 1.178924 -1.373520 0.150946 6 6 0 2.039010 -0.720163 -0.676119 7 1 0 2.608236 1.238077 -1.441728 8 1 0 0.973578 2.437947 0.042976 9 1 0 1.426142 1.136909 2.232054 10 1 0 1.426142 -1.136967 2.232024 11 1 0 0.973577 -2.437948 0.042913 12 1 0 2.608236 -1.238040 -1.441760 13 6 0 -0.665553 0.680844 -1.020571 14 6 0 -2.347042 -0.000005 0.381886 15 6 0 -0.665554 -0.680818 -1.020589 16 1 0 -0.296588 1.438079 -1.682141 17 1 0 -2.201472 -0.000019 1.469402 18 1 0 -3.388788 0.000000 0.034903 19 1 0 -0.296589 -1.438036 -1.682178 20 8 0 -1.680644 1.166502 -0.176001 21 8 0 -1.680645 -1.166498 -0.176032 22 1 0 -0.272640 -1.161833 1.737897 23 1 0 -0.272640 1.161788 1.737927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360390 0.000000 3 C 2.502148 1.504327 0.000000 4 C 2.912029 2.548611 1.540722 0.000000 5 C 2.409842 2.747037 2.548611 1.504327 0.000000 6 C 1.440344 2.409842 2.912029 2.502148 1.360390 7 H 1.085551 2.144296 3.484703 3.994767 3.376387 8 H 2.145446 1.089424 2.197207 3.512850 3.818522 9 H 3.001105 2.109019 1.112465 2.177382 3.270227 10 H 3.504539 3.270227 2.177382 1.112465 2.109019 11 H 3.409678 3.818522 3.512851 2.197207 1.089424 12 H 2.178275 3.376387 3.994767 3.484703 2.144296 13 C 2.726696 2.292254 2.836950 3.185315 2.999160 14 C 4.568967 3.791083 3.341311 3.341311 3.791083 15 C 3.065312 2.999161 3.185315 2.836950 2.292254 16 H 2.642445 2.354070 3.362456 3.967040 3.666393 17 H 4.806617 3.879679 3.024528 3.024528 3.879679 18 H 5.521339 4.771165 4.416926 4.416926 4.771165 19 H 3.335433 3.666393 3.967040 3.362456 2.354069 20 O 3.779568 2.885637 2.929957 3.489864 3.838716 21 O 4.200650 3.838716 3.489865 2.929957 2.885637 22 H 3.835765 3.324656 2.192505 1.107711 2.161079 23 H 3.371391 2.161079 1.107711 2.192505 3.324656 6 7 8 9 10 6 C 0.000000 7 H 2.178275 0.000000 8 H 3.409678 2.513194 0.000000 9 H 3.504539 3.860604 2.586421 0.000000 10 H 3.001105 4.531517 4.216249 2.273877 0.000000 11 H 2.145446 4.288290 4.875895 4.216250 2.586421 12 H 1.085551 2.476118 4.288290 4.531517 3.860603 13 C 3.065312 3.347474 2.627793 3.893939 4.273056 14 C 4.568967 5.423394 4.133399 4.353460 4.353460 15 C 2.726697 3.818013 3.680301 4.273056 3.893938 16 H 3.335433 2.921610 2.364125 4.287123 4.991929 17 H 4.806617 5.756810 4.249625 3.877348 3.877349 18 H 5.521339 6.299014 4.997388 5.413279 5.413279 19 H 2.642446 3.956945 4.428626 4.991929 4.287123 20 O 4.200649 4.472324 2.951172 3.930869 4.555950 21 O 3.779568 5.077250 4.481616 4.555950 3.930869 22 H 3.371391 4.916202 4.169441 2.900736 1.769362 23 H 3.835765 4.291326 2.460589 1.769362 2.900736 11 12 13 14 15 11 H 0.000000 12 H 2.513194 0.000000 13 C 3.680301 3.818012 0.000000 14 C 4.133399 5.423394 2.292999 0.000000 15 C 2.627792 3.347474 1.361663 2.292999 0.000000 16 H 4.428625 3.956944 1.071081 3.245405 2.250225 17 H 4.249625 5.756810 3.003763 1.097215 3.003762 18 H 4.997388 6.299014 2.998930 1.098013 2.998930 19 H 2.364124 2.921611 2.250225 3.245405 1.071081 20 O 4.481616 5.077250 1.406972 1.454670 2.270755 21 O 2.951172 4.472325 2.270755 1.454670 1.406972 22 H 2.460589 4.291326 3.340507 2.737107 2.827543 23 H 4.169441 4.916202 2.827544 2.737107 3.340507 16 17 18 19 20 16 H 0.000000 17 H 3.953345 0.000000 18 H 3.818116 1.862124 0.000000 19 H 2.876116 3.953345 3.818116 0.000000 20 O 2.063449 2.083119 2.079174 3.311767 0.000000 21 O 3.311767 2.083119 2.079174 2.063449 2.333000 22 H 4.296135 2.267663 3.736365 3.431294 3.326654 23 H 3.431294 2.267663 3.736365 4.296136 2.376051 21 22 23 21 O 0.000000 22 H 2.376052 0.000000 23 H 3.326654 2.323621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786920 1.0814362 1.0093680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3350929413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.155402957367E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 0.000276084 0.002986497 0.001090710 2 6 0.019087399 0.006443005 0.010519077 3 6 0.001005676 0.000106212 -0.000141240 4 6 0.001005668 -0.000106229 -0.000141226 5 6 0.019087405 -0.006443265 0.010518937 6 6 0.000276063 -0.002986518 0.001090627 7 1 -0.000676361 -0.000252712 -0.000740575 8 1 0.001074734 0.000410233 0.000728159 9 1 -0.000616920 -0.000186002 0.000739898 10 1 -0.000616922 0.000185981 0.000739905 11 1 0.001074738 -0.000410252 0.000728150 12 1 -0.000676364 0.000252730 -0.000740567 13 6 -0.017429759 -0.002740090 -0.014421093 14 6 -0.002082590 -0.000000018 0.001133575 15 6 -0.017429766 0.002740453 -0.014421047 16 1 0.000772939 0.000268748 0.001000552 17 1 -0.000115654 -0.000000004 0.000074949 18 1 -0.000170806 -0.000000001 0.000093971 19 1 0.000772935 -0.000268776 0.001000542 20 8 -0.002177438 0.000567942 0.001400948 21 8 -0.002177408 -0.000567950 0.001400938 22 1 -0.000131827 -0.000010372 -0.000827596 23 1 -0.000131826 0.000010390 -0.000827596 ------------------------------------------------------------------- Cartesian Forces: Max 0.019087405 RMS 0.005551128 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207654 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # 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 2.039318 0.722487 -0.675243 2 6 0 1.194720 1.378769 0.159690 3 6 0 0.724246 0.770439 1.451587 4 6 0 0.724246 -0.770477 1.451567 5 6 0 1.194720 -1.378773 0.159654 6 6 0 2.039317 -0.722470 -0.675261 7 1 0 2.601982 1.235803 -1.448935 8 1 0 0.985537 2.442268 0.050851 9 1 0 1.419732 1.135171 2.240011 10 1 0 1.419732 -1.135229 2.239981 11 1 0 0.985537 -2.442270 0.050787 12 1 0 2.601982 -1.235766 -1.448967 13 6 0 -0.680004 0.678645 -1.032517 14 6 0 -2.348841 -0.000005 0.382840 15 6 0 -0.680005 -0.678619 -1.032535 16 1 0 -0.289795 1.441438 -1.674256 17 1 0 -2.202685 -0.000019 1.470180 18 1 0 -3.390603 0.000000 0.035911 19 1 0 -0.289795 -1.441395 -1.674293 20 8 0 -1.682151 1.166840 -0.175141 21 8 0 -1.682152 -1.166835 -0.175171 22 1 0 -0.274136 -1.161837 1.729348 23 1 0 -0.274136 1.161792 1.729378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356895 0.000000 3 C 2.501023 1.503465 0.000000 4 C 2.912331 2.551382 1.540916 0.000000 5 C 2.413647 2.757542 2.551382 1.503465 0.000000 6 C 1.444957 2.413647 2.912331 2.501023 1.356895 7 H 1.085672 2.142078 3.486471 3.995493 3.376974 8 H 2.143668 1.089327 2.196667 3.514543 3.828310 9 H 3.008803 2.106586 1.112808 2.176428 3.270846 10 H 3.511912 3.270845 2.176428 1.112808 2.106586 11 H 3.413687 3.828310 3.514543 2.196667 1.089327 12 H 2.179448 3.376974 3.995493 3.486471 2.142078 13 C 2.743042 2.329404 2.855017 3.200398 3.028008 14 C 4.571375 3.808890 3.343602 3.343602 3.808890 15 C 3.079849 3.028009 3.200398 2.855016 2.329404 16 H 2.634328 2.360312 3.354015 3.961265 3.677038 17 H 4.808268 3.893688 3.026695 3.026695 3.893688 18 H 5.523746 4.789730 4.419242 4.419242 4.789730 19 H 3.332455 3.677038 3.961265 3.354014 2.360311 20 O 3.781122 2.904034 2.931574 3.491436 3.855985 21 O 4.203444 3.855986 3.491436 2.931574 2.904034 22 H 3.832075 3.328069 2.192626 1.107742 2.160680 23 H 3.365599 2.160680 1.107742 2.192626 3.328069 6 7 8 9 10 6 C 0.000000 7 H 2.179448 0.000000 8 H 3.413687 2.513526 0.000000 9 H 3.511912 3.875069 2.586397 0.000000 10 H 3.008803 4.541763 4.216552 2.270401 0.000000 11 H 2.143668 4.288389 4.884538 4.216552 2.586397 12 H 1.085672 2.471569 4.288389 4.541763 3.875069 13 C 3.079848 3.354887 2.656705 3.914939 4.290487 14 C 4.571375 5.421557 4.146444 4.351994 4.351994 15 C 2.743042 3.822282 3.699688 4.290487 3.914939 16 H 3.332454 2.907822 2.367304 4.282262 4.988282 17 H 4.808268 5.756155 4.259580 3.873397 3.873397 18 H 5.523746 6.296273 5.011537 5.411654 5.411654 19 H 2.634328 3.947221 4.436828 4.988282 4.282262 20 O 4.203444 4.470023 2.965527 3.931366 4.555658 21 O 3.781122 5.074342 4.493693 4.555658 3.931366 22 H 3.365599 4.911437 4.170576 2.899347 1.769363 23 H 3.832075 4.287097 2.458424 1.769363 2.899347 11 12 13 14 15 11 H 0.000000 12 H 2.513526 0.000000 13 C 3.699687 3.822281 0.000000 14 C 4.146444 5.421557 2.291030 0.000000 15 C 2.656705 3.354887 1.357264 2.291030 0.000000 16 H 4.436827 3.947221 1.070489 3.247934 2.249158 17 H 4.259580 5.756155 3.007097 1.097118 3.007097 18 H 5.011537 6.296274 2.991562 1.098011 2.991562 19 H 2.367303 2.907823 2.249158 3.247934 1.070489 20 O 4.493693 5.074342 1.406317 1.455110 2.268290 21 O 2.965527 4.470024 2.268290 1.455110 1.406317 22 H 2.458424 4.287098 3.343651 2.732643 2.833059 23 H 4.170576 4.911437 2.833059 2.732643 3.343651 16 17 18 19 20 16 H 0.000000 17 H 3.952774 0.000000 18 H 3.823275 1.862331 0.000000 19 H 2.882834 3.952774 3.823275 0.000000 20 O 2.064318 2.083170 2.079632 3.314967 0.000000 21 O 3.314967 2.083170 2.079632 2.064318 2.333676 22 H 4.285068 2.266339 3.732286 3.415138 3.321493 23 H 3.415139 2.266339 3.732286 4.285068 2.368485 21 22 23 21 O 0.000000 22 H 2.368486 0.000000 23 H 3.321493 2.323629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716907 1.0761831 1.0050961 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9582159650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.190759789227E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-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=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616176 0.002323367 0.000824900 2 6 0.018774512 0.006274046 0.010584743 3 6 0.001434454 0.000152116 0.000189074 4 6 0.001434447 -0.000152137 0.000189086 5 6 0.018774517 -0.006274317 0.010584599 6 6 0.000616161 -0.002323381 0.000824838 7 1 -0.000613421 -0.000230452 -0.000680099 8 1 0.001358276 0.000475192 0.000878199 9 1 -0.000709516 -0.000180650 0.000842172 10 1 -0.000709518 0.000180627 0.000842178 11 1 0.001358278 -0.000475215 0.000878189 12 1 -0.000613424 0.000230469 -0.000680093 13 6 -0.017261457 -0.001950715 -0.014472340 14 6 -0.002273428 -0.000000015 0.001184319 15 6 -0.017261463 0.001951087 -0.014472309 16 1 0.000490224 0.000214966 0.000732668 17 1 -0.000130910 -0.000000002 0.000080076 18 1 -0.000194230 -0.000000002 0.000111118 19 1 0.000490222 -0.000214986 0.000732660 20 8 -0.002651223 0.000487812 0.001335566 21 8 -0.002651202 -0.000487832 0.001335558 22 1 -0.000138739 0.000012422 -0.000922551 23 1 -0.000138738 -0.000012401 -0.000922552 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774517 RMS 0.005497604 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232400 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # 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 2.039891 0.724283 -0.674595 2 6 0 1.210361 1.383875 0.168494 3 6 0 0.725605 0.770567 1.451870 4 6 0 0.725605 -0.770604 1.451850 5 6 0 1.210361 -1.383880 0.168458 6 6 0 2.039891 -0.724266 -0.674614 7 1 0 2.596313 1.233718 -1.455536 8 1 0 1.000332 2.447177 0.060236 9 1 0 1.412440 1.133550 2.248964 10 1 0 1.412440 -1.133608 2.248934 11 1 0 1.000331 -2.447179 0.060172 12 1 0 2.596313 -1.233681 -1.455568 13 6 0 -0.694397 0.677059 -1.044555 14 6 0 -2.350813 -0.000005 0.383840 15 6 0 -0.694397 -0.677032 -1.044572 16 1 0 -0.285814 1.444073 -1.668741 17 1 0 -2.204035 -0.000019 1.471001 18 1 0 -3.392661 0.000000 0.037115 19 1 0 -0.285815 -1.444030 -1.668778 20 8 0 -1.683958 1.167119 -0.174339 21 8 0 -1.683959 -1.167114 -0.174369 22 1 0 -0.275703 -1.161627 1.719839 23 1 0 -0.275703 1.161582 1.719869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.500269 1.502727 0.000000 4 C 2.912697 2.554168 1.541171 0.000000 5 C 2.417273 2.767755 2.554168 1.502727 0.000000 6 C 1.448548 2.417273 2.912697 2.500268 1.354246 7 H 1.085817 2.140300 3.488132 3.996216 3.377875 8 H 2.142201 1.089240 2.196166 3.516558 3.838336 9 H 3.018011 2.105197 1.113040 2.175531 3.272123 10 H 3.520295 3.272123 2.175531 1.113040 2.105197 11 H 3.417417 3.838336 3.516558 2.196166 1.089240 12 H 2.180171 3.377875 3.996217 3.488132 2.140300 13 C 2.759608 2.366259 2.873549 3.216235 3.057282 14 C 4.574184 3.826677 3.346463 3.346463 3.826677 15 C 3.094657 3.057282 3.216236 2.873549 2.366259 16 H 2.629702 2.370147 3.348849 3.958011 3.689330 17 H 4.810313 3.907658 3.029350 3.029350 3.907658 18 H 5.526640 4.808346 4.422151 4.422152 4.808346 19 H 3.331499 3.689330 3.958011 3.348849 2.370147 20 O 3.783307 2.922602 2.933906 3.493602 3.873266 21 O 4.206503 3.873266 3.493603 2.933906 2.922602 22 H 3.827786 3.330862 2.192669 1.107852 2.159760 23 H 3.359563 2.159760 1.107852 2.192669 3.330862 6 7 8 9 10 6 C 0.000000 7 H 2.180171 0.000000 8 H 3.417417 2.513405 0.000000 9 H 3.520295 3.890361 2.585726 0.000000 10 H 3.018011 4.552899 4.216901 2.267158 0.000000 11 H 2.142201 4.288768 4.894356 4.216902 2.585726 12 H 1.085817 2.467399 4.288768 4.552899 3.890361 13 C 3.094657 3.362670 2.688119 3.936294 4.308636 14 C 4.574184 5.420280 4.162161 4.350368 4.350368 15 C 2.759608 3.827353 3.722014 4.308636 3.936294 16 H 3.331499 2.897648 2.376920 4.281226 4.987653 17 H 4.810313 5.755873 4.271650 3.868991 3.868992 18 H 5.526640 6.294274 5.028677 5.409825 5.409825 19 H 2.629702 3.939856 4.448050 4.987653 4.281226 20 O 4.206503 4.468402 2.983117 3.932074 4.555577 21 O 3.783308 5.072091 4.508166 4.555577 3.932074 22 H 3.359563 4.906033 4.172052 2.897867 1.769337 23 H 3.827786 4.282158 2.456705 1.769337 2.897867 11 12 13 14 15 11 H 0.000000 12 H 2.513405 0.000000 13 C 3.722014 3.827353 0.000000 14 C 4.162162 5.420280 2.289638 0.000000 15 C 2.688119 3.362670 1.354091 2.289638 0.000000 16 H 4.448050 3.939856 1.069981 3.250026 2.248469 17 H 4.271650 5.755873 3.010891 1.097024 3.010891 18 H 5.028678 6.294274 2.984803 1.098029 2.984803 19 H 2.376920 2.897648 2.248469 3.250026 1.069981 20 O 4.508165 5.072091 1.405939 1.455486 2.266590 21 O 2.983117 4.468403 2.266590 1.455486 1.405939 22 H 2.456705 4.282158 3.346332 2.727698 2.837623 23 H 4.172052 4.906033 2.837623 2.727698 3.346332 16 17 18 19 20 16 H 0.000000 17 H 3.952588 0.000000 18 H 3.827243 1.862488 0.000000 19 H 2.888102 3.952588 3.827243 0.000000 20 O 2.065126 2.083228 2.080035 3.317567 0.000000 21 O 3.317567 2.083228 2.080035 2.065126 2.334234 22 H 4.274604 2.264888 3.727783 3.400379 3.315743 23 H 3.400379 2.264888 3.727782 4.274605 2.360347 21 22 23 21 O 0.000000 22 H 2.360347 0.000000 23 H 3.315743 2.323209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644348 1.0705941 1.0006377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5509478485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.225306630062E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-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 0.000830438 0.001751476 0.000606219 2 6 0.017955443 0.005785647 0.010240182 3 6 0.001790797 0.000175763 0.000497952 4 6 0.001790792 -0.000175789 0.000497960 5 6 0.017955450 -0.005785912 0.010240049 6 6 0.000830424 -0.001751484 0.000606172 7 1 -0.000530156 -0.000200745 -0.000594581 8 1 0.001575438 0.000506540 0.000987233 9 1 -0.000766359 -0.000157535 0.000891539 10 1 -0.000766360 0.000157511 0.000891545 11 1 0.001575438 -0.000506566 0.000987220 12 1 -0.000530158 0.000200761 -0.000594576 13 6 -0.016565831 -0.001343219 -0.013962569 14 6 -0.002383196 -0.000000015 0.001182839 15 6 -0.016565837 0.001343581 -0.013962550 16 1 0.000213095 0.000159519 0.000461213 17 1 -0.000136669 -0.000000002 0.000080689 18 1 -0.000211272 -0.000000002 0.000127657 19 1 0.000213093 -0.000159532 0.000461207 20 8 -0.003004615 0.000362849 0.001153289 21 8 -0.003004599 -0.000362869 0.001153286 22 1 -0.000132678 0.000034955 -0.000975987 23 1 -0.000132678 -0.000034931 -0.000975988 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955450 RMS 0.005276830 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938784 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54576 # 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 2.040656 0.725683 -0.674108 2 6 0 1.225871 1.388719 0.177314 3 6 0 0.727311 0.770710 1.452416 4 6 0 0.727311 -0.770747 1.452396 5 6 0 1.225870 -1.388723 0.177278 6 6 0 2.040656 -0.725665 -0.674127 7 1 0 2.591278 1.231845 -1.461477 8 1 0 1.017750 2.452517 0.071011 9 1 0 1.404405 1.132162 2.258664 10 1 0 1.404405 -1.132221 2.258634 11 1 0 1.017749 -2.452519 0.070948 12 1 0 2.591278 -1.231808 -1.461509 13 6 0 -0.708708 0.675910 -1.056563 14 6 0 -2.352949 -0.000005 0.384872 15 6 0 -0.708708 -0.675883 -1.056580 16 1 0 -0.284491 1.446072 -1.665525 17 1 0 -2.205463 -0.000019 1.471846 18 1 0 -3.394966 0.000000 0.038546 19 1 0 -0.284491 -1.446029 -1.665562 20 8 0 -1.686051 1.167321 -0.173649 21 8 0 -1.686052 -1.167316 -0.173679 22 1 0 -0.277260 -1.161202 1.709505 23 1 0 -0.277260 1.161157 1.709535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352188 0.000000 3 C 2.499802 1.502126 0.000000 4 C 2.913108 2.556890 1.541457 0.000000 5 C 2.420630 2.777442 2.556890 1.502126 0.000000 6 C 1.451348 2.420630 2.913108 2.499802 1.352188 7 H 1.085972 2.138828 3.489669 3.996925 3.378940 8 H 2.140910 1.089165 2.195702 3.518808 3.848341 9 H 3.028398 2.104688 1.113166 2.174762 3.273974 10 H 3.529533 3.273974 2.174762 1.113166 2.104688 11 H 3.420878 3.848341 3.518808 2.195702 1.089165 12 H 2.180585 3.378940 3.996925 3.489669 2.138828 13 C 2.776284 2.402737 2.892423 3.232622 3.086692 14 C 4.577317 3.844422 3.349874 3.349874 3.844422 15 C 3.109610 3.086693 3.232622 2.892423 2.402736 16 H 2.628341 2.383388 3.346852 3.957204 3.703131 17 H 4.812618 3.921538 3.032419 3.032419 3.921538 18 H 5.529962 4.827000 4.425629 4.425629 4.827000 19 H 3.332510 3.703132 3.957204 3.346852 2.383388 20 O 3.786007 2.941340 2.936955 3.496348 3.890476 21 O 4.209777 3.890476 3.496348 2.936956 2.941340 22 H 3.822915 3.333032 2.192610 1.108026 2.158445 23 H 3.353226 2.158445 1.108026 2.192610 3.333032 6 7 8 9 10 6 C 0.000000 7 H 2.180585 0.000000 8 H 3.420878 2.512877 0.000000 9 H 3.529533 3.906155 2.584311 0.000000 10 H 3.028398 4.564724 4.217291 2.264383 0.000000 11 H 2.140910 4.289389 4.905035 4.217291 2.584311 12 H 1.085972 2.463653 4.289389 4.564724 3.906155 13 C 3.109610 3.370894 2.721840 3.957795 4.327253 14 C 4.577317 5.419580 4.180309 4.348633 4.348633 15 C 2.776284 3.833181 3.746866 4.327253 3.957794 16 H 3.332509 2.890947 2.392555 4.283709 4.989889 17 H 4.812618 5.755919 4.285601 3.864203 3.864203 18 H 5.529962 6.293062 5.048559 5.407834 5.407835 19 H 2.628341 3.934808 4.462083 4.989889 4.283709 20 O 4.209777 4.467461 3.003686 3.932976 4.555745 21 O 3.786008 5.070498 4.524777 4.555745 3.932976 22 H 3.353226 4.900032 4.173808 2.896392 1.769287 23 H 3.822915 4.276543 2.455487 1.769287 2.896393 11 12 13 14 15 11 H 0.000000 12 H 2.512877 0.000000 13 C 3.746865 3.833181 0.000000 14 C 4.180309 5.419580 2.288695 0.000000 15 C 2.721839 3.370894 1.351793 2.288695 0.000000 16 H 4.462082 3.934807 1.069554 3.251736 2.247992 17 H 4.285601 5.755919 3.014964 1.096935 3.014964 18 H 5.048560 6.293062 2.978607 1.098062 2.978607 19 H 2.392555 2.890948 2.247992 3.251736 1.069554 20 O 4.524777 5.070498 1.405782 1.455798 2.265429 21 O 3.003686 4.467462 2.265429 1.455798 1.405782 22 H 2.455487 4.276543 3.348471 2.722411 2.841287 23 H 4.173808 4.900032 2.841287 2.722410 3.348471 16 17 18 19 20 16 H 0.000000 17 H 3.952773 0.000000 18 H 3.830149 1.862597 0.000000 19 H 2.892101 3.952773 3.830149 0.000000 20 O 2.065858 2.083297 2.080398 3.319605 0.000000 21 O 3.319605 2.083297 2.080398 2.065858 2.334637 22 H 4.264828 2.263360 3.722981 3.387072 3.309529 23 H 3.387073 2.263359 3.722981 4.264828 2.351832 21 22 23 21 O 0.000000 22 H 2.351832 0.000000 23 H 3.309529 2.322359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570880 1.0647238 0.9960388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1211350401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258298063305E-01 A.U. after 11 cycles NFock= 10 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 0.000948176 0.001299698 0.000432943 2 6 0.016883713 0.005131752 0.009672939 3 6 0.002063981 0.000178815 0.000757662 4 6 0.002063977 -0.000178845 0.000757669 5 6 0.016883718 -0.005132005 0.009672819 6 6 0.000948166 -0.001299702 0.000432909 7 1 -0.000441102 -0.000168582 -0.000502371 8 1 0.001721016 0.000507845 0.001056128 9 1 -0.000789809 -0.000124852 0.000896597 10 1 -0.000789810 0.000124828 0.000896602 11 1 0.001721017 -0.000507873 0.001056116 12 1 -0.000441104 0.000168596 -0.000502367 13 6 -0.015596767 -0.000912987 -0.013115488 14 6 -0.002430961 -0.000000015 0.001144019 15 6 -0.015596773 0.000913329 -0.013115477 16 1 -0.000025476 0.000111857 0.000220231 17 1 -0.000133496 -0.000000001 0.000077737 18 1 -0.000222959 -0.000000002 0.000143166 19 1 -0.000025477 -0.000111862 0.000220227 20 8 -0.003254191 0.000221115 0.000892263 21 8 -0.003254178 -0.000221133 0.000892264 22 1 -0.000115831 0.000054255 -0.000993295 23 1 -0.000115830 -0.000054229 -0.000993296 ------------------------------------------------------------------- Cartesian Forces: Max 0.016883718 RMS 0.004966907 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089859 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80343 # 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 2.041561 0.726777 -0.673751 2 6 0 1.241270 1.393222 0.186109 3 6 0 0.729347 0.770855 1.453212 4 6 0 0.729347 -0.770893 1.453192 5 6 0 1.241270 -1.393227 0.186073 6 6 0 2.041561 -0.726760 -0.673769 7 1 0 2.586898 1.230198 -1.466749 8 1 0 1.037511 2.458120 0.083035 9 1 0 1.395790 1.131081 2.268876 10 1 0 1.395790 -1.131140 2.268847 11 1 0 1.037510 -2.458123 0.082971 12 1 0 2.586898 -1.230160 -1.466781 13 6 0 -0.722925 0.675070 -1.068443 14 6 0 -2.355244 -0.000005 0.385920 15 6 0 -0.722926 -0.675042 -1.068461 16 1 0 -0.285576 1.447544 -1.664430 17 1 0 -2.206902 -0.000019 1.472694 18 1 0 -3.397520 0.000000 0.040234 19 1 0 -0.285576 -1.447501 -1.664467 20 8 0 -1.688424 1.167436 -0.173117 21 8 0 -1.688425 -1.167432 -0.173147 22 1 0 -0.278718 -1.160576 1.698500 23 1 0 -0.278718 1.160532 1.698530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350545 0.000000 3 C 2.499564 1.501651 0.000000 4 C 2.913556 2.559483 1.541748 0.000000 5 C 2.423671 2.786448 2.559483 1.501651 0.000000 6 C 1.453537 2.423671 2.913556 2.499564 1.350545 7 H 1.086127 2.137577 3.491084 3.997614 3.380073 8 H 2.139717 1.089106 2.195271 3.521196 3.858109 9 H 3.039660 2.104878 1.113201 2.174164 3.276290 10 H 3.539457 3.276290 2.174164 1.113201 2.104878 11 H 3.424081 3.858109 3.521196 2.195271 1.089106 12 H 2.180801 3.380073 3.997614 3.491084 2.137577 13 C 2.792999 2.438792 2.911532 3.249392 3.116043 14 C 4.580721 3.862113 3.353810 3.353810 3.862113 15 C 3.124625 3.116044 3.249392 2.911532 2.438792 16 H 2.629927 2.399730 3.347786 3.958674 3.718279 17 H 4.815070 3.935265 3.035817 3.035818 3.935265 18 H 5.533677 4.845691 4.429645 4.429645 4.845691 19 H 3.335352 3.718279 3.958674 3.347786 2.399730 20 O 3.789143 2.960259 2.940721 3.499660 3.907572 21 O 4.213244 3.907572 3.499660 2.940722 2.960259 22 H 3.817508 3.334602 2.192439 1.108253 2.156832 23 H 3.346573 2.156832 1.108253 2.192439 3.334602 6 7 8 9 10 6 C 0.000000 7 H 2.180801 0.000000 8 H 3.424081 2.512016 0.000000 9 H 3.539457 3.922176 2.582111 0.000000 10 H 3.039660 4.577045 4.217692 2.262221 0.000000 11 H 2.139717 4.290215 4.916243 4.217692 2.582111 12 H 1.086127 2.460358 4.290215 4.577045 3.922176 13 C 3.124625 3.379608 2.757591 3.979272 4.346131 14 C 4.580721 5.419460 4.200583 4.346853 4.346853 15 C 2.792999 3.839728 3.773829 4.346131 3.979271 16 H 3.335352 2.887460 2.413598 4.289293 4.994724 17 H 4.815070 5.756239 4.301141 3.859104 3.859104 18 H 5.533677 6.292666 5.070866 5.405738 5.405739 19 H 2.629928 3.931956 4.478639 4.994724 4.289293 20 O 4.213244 4.467192 3.026913 3.934086 4.556207 21 O 3.789144 5.069558 4.543235 4.556207 3.934086 22 H 3.346573 4.893502 4.175781 2.894996 1.769219 23 H 3.817508 4.270316 2.454794 1.769219 2.894996 11 12 13 14 15 11 H 0.000000 12 H 2.512016 0.000000 13 C 3.773829 3.839727 0.000000 14 C 4.200583 5.419460 2.288091 0.000000 15 C 2.757590 3.379608 1.350112 2.288091 0.000000 16 H 4.478638 3.931955 1.069201 3.253130 2.247627 17 H 4.301141 5.756239 3.019157 1.096852 3.019157 18 H 5.070866 6.292666 2.972934 1.098107 2.972934 19 H 2.413598 2.887460 2.247627 3.253130 1.069201 20 O 4.543234 5.069558 1.405781 1.456053 2.264631 21 O 3.026913 4.467193 2.264631 1.456053 1.405781 22 H 2.454794 4.270316 3.350058 2.716938 2.844140 23 H 4.175781 4.893502 2.844140 2.716938 3.350058 16 17 18 19 20 16 H 0.000000 17 H 3.953287 0.000000 18 H 3.832161 1.862662 0.000000 19 H 2.895045 3.953287 3.832161 0.000000 20 O 2.066509 2.083378 2.080729 3.321145 0.000000 21 O 3.321145 2.083378 2.080729 2.066509 2.334868 22 H 4.255777 2.261809 3.718025 3.375192 3.303009 23 H 3.375192 2.261808 3.718025 4.255777 2.343157 21 22 23 21 O 0.000000 22 H 2.343157 0.000000 23 H 3.303009 2.321109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497769 1.0586165 0.9913304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6750986729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.289343632052E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.34D-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 0.001002459 0.000957272 0.000296036 2 6 0.015702793 0.004419354 0.009002031 3 6 0.002257768 0.000166578 0.000959246 4 6 0.002257764 -0.000166611 0.000959251 5 6 0.015702799 -0.004419590 0.009001928 6 6 0.001002451 -0.000957274 0.000296011 7 1 -0.000355508 -0.000137101 -0.000414448 8 1 0.001798877 0.000484770 0.001088790 9 1 -0.000784524 -0.000090137 0.000868478 10 1 -0.000784525 0.000090113 0.000868482 11 1 0.001798877 -0.000484799 0.001088777 12 1 -0.000355510 0.000137112 -0.000414445 13 6 -0.014500273 -0.000619468 -0.012086062 14 6 -0.002431572 -0.000000014 0.001079317 15 6 -0.014500278 0.000619785 -0.012086056 16 1 -0.000213688 0.000074954 0.000024716 17 1 -0.000122789 -0.000000001 0.000072070 18 1 -0.000230192 -0.000000002 0.000157311 19 1 -0.000213689 -0.000074955 0.000024713 20 8 -0.003424722 0.000085914 0.000587550 21 8 -0.003424711 -0.000085926 0.000587555 22 1 -0.000090903 0.000068682 -0.000980624 23 1 -0.000090902 -0.000068657 -0.000980626 ------------------------------------------------------------------- Cartesian Forces: Max 0.015702799 RMS 0.004615541 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566829 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # 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 2.042578 0.727637 -0.673501 2 6 0 1.256581 1.397338 0.194861 3 6 0 0.731697 0.770991 1.454240 4 6 0 0.731697 -0.771029 1.454220 5 6 0 1.256581 -1.397343 0.194824 6 6 0 2.042578 -0.727619 -0.673520 7 1 0 2.583161 1.228779 -1.471386 8 1 0 1.059296 2.463824 0.096148 9 1 0 1.386767 1.130331 2.279397 10 1 0 1.386767 -1.130390 2.279367 11 1 0 1.059296 -2.463827 0.096084 12 1 0 2.583161 -1.228742 -1.471418 13 6 0 -0.737046 0.674447 -1.080121 14 6 0 -2.357691 -0.000005 0.386972 15 6 0 -0.737046 -0.674419 -1.080138 16 1 0 -0.288781 1.448596 -1.665212 17 1 0 -2.208283 -0.000019 1.473522 18 1 0 -3.400326 0.000000 0.042208 19 1 0 -0.288782 -1.448554 -1.665249 20 8 0 -1.691080 1.167465 -0.172785 21 8 0 -1.691080 -1.167460 -0.172815 22 1 0 -0.279989 -1.159780 1.686983 23 1 0 -0.279989 1.159736 1.687013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349201 0.000000 3 C 2.499514 1.501283 0.000000 4 C 2.914036 2.561895 1.542020 0.000000 5 C 2.426380 2.794681 2.561895 1.501283 0.000000 6 C 1.455256 2.426380 2.914036 2.499514 1.349201 7 H 1.086276 2.136494 3.492389 3.998290 3.381212 8 H 2.138586 1.089063 2.194862 3.523628 3.867463 9 H 3.051534 2.105596 1.113160 2.173753 3.278952 10 H 3.549899 3.278952 2.173753 1.113160 2.105596 11 H 3.427031 3.867463 3.523628 2.194862 1.089063 12 H 2.180898 3.381212 3.998291 3.492389 2.136494 13 C 2.809712 2.474408 2.930786 3.266418 3.145210 14 C 4.584368 3.879747 3.358245 3.358245 3.879747 15 C 3.139654 3.145210 3.266418 2.930786 2.474408 16 H 2.634105 2.418809 3.351343 3.962192 3.734601 17 H 4.817573 3.948780 3.039459 3.039459 3.948780 18 H 5.537771 4.864426 4.434171 4.434171 4.864426 19 H 3.339851 3.734602 3.962192 3.351343 2.418809 20 O 3.792673 2.979381 2.945208 3.503534 3.924548 21 O 4.216905 3.924549 3.503534 2.945208 2.979381 22 H 3.811633 3.335615 2.192157 1.108518 2.154999 23 H 3.339619 2.154999 1.108518 2.192157 3.335615 6 7 8 9 10 6 C 0.000000 7 H 2.180898 0.000000 8 H 3.427031 2.510909 0.000000 9 H 3.549899 3.938201 2.579150 0.000000 10 H 3.051534 4.589684 4.218064 2.260721 0.000000 11 H 2.138586 4.291208 4.927651 4.218064 2.579150 12 H 1.086276 2.457521 4.291208 4.589684 3.938201 13 C 3.139654 3.388827 2.795053 4.000596 4.365109 14 C 4.584369 5.419910 4.222657 4.345100 4.345100 15 C 2.809712 3.846949 3.802508 4.365109 4.000596 16 H 3.339851 2.886856 2.439342 4.297521 5.001833 17 H 4.817574 5.756767 4.317957 3.853765 3.853766 18 H 5.537771 6.293091 5.095250 5.403603 5.403603 19 H 2.634105 3.931126 4.497392 5.001833 4.297521 20 O 4.216905 4.467579 3.052449 3.935444 4.557009 21 O 3.792674 5.069260 4.563238 4.557009 3.935444 22 H 3.339619 4.886526 4.177912 2.893724 1.769140 23 H 3.811633 4.263552 2.454624 1.769140 2.893724 11 12 13 14 15 11 H 0.000000 12 H 2.510909 0.000000 13 C 3.802508 3.846949 0.000000 14 C 4.222657 5.419910 2.287736 0.000000 15 C 2.795053 3.388827 1.348867 2.287736 0.000000 16 H 4.497391 3.931125 1.068915 3.254272 2.247320 17 H 4.317958 5.756767 3.023332 1.096774 3.023332 18 H 5.095250 6.293091 2.967754 1.098158 2.967754 19 H 2.439341 2.886857 2.247320 3.254272 1.068915 20 O 4.563238 5.069259 1.405882 1.456257 2.264069 21 O 3.052449 4.467579 2.264069 1.456257 1.405882 22 H 2.454624 4.263553 3.351142 2.711448 2.846302 23 H 4.177912 4.886526 2.846302 2.711448 3.351142 16 17 18 19 20 16 H 0.000000 17 H 3.954064 0.000000 18 H 3.833462 1.862693 0.000000 19 H 2.897150 3.954064 3.833462 0.000000 20 O 2.067078 2.083469 2.081038 3.322264 0.000000 21 O 3.322264 2.083469 2.081038 2.067078 2.334925 22 H 4.247459 2.260294 3.713069 3.364658 3.296359 23 H 3.364658 2.260294 3.713068 4.247459 2.334542 21 22 23 21 O 0.000000 22 H 2.334542 0.000000 23 H 3.296359 2.319516 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425934 1.0523055 0.9865304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2175910588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.318260249423E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 0.001019177 0.000703324 0.000188913 2 6 0.014495465 0.003716613 0.008297245 3 6 0.002383211 0.000145124 0.001104414 4 6 0.002383208 -0.000145160 0.001104418 5 6 0.014495469 -0.003716831 0.008297156 6 6 0.001019170 -0.000703324 0.000188895 7 1 -0.000278913 -0.000108284 -0.000336467 8 1 0.001817783 0.000443739 0.001090378 9 1 -0.000756155 -0.000058722 0.000817964 10 1 -0.000756156 0.000058700 0.000817967 11 1 0.001817783 -0.000443768 0.001090366 12 1 -0.000278915 0.000108293 -0.000336465 13 6 -0.013360208 -0.000422167 -0.010979234 14 6 -0.002396703 -0.000000012 0.000997641 15 6 -0.013360213 0.000422456 -0.010979230 16 1 -0.000351537 0.000048412 -0.000122430 17 1 -0.000106392 -0.000000001 0.000064464 18 1 -0.000233770 -0.000000002 0.000169897 19 1 -0.000351537 -0.000048409 -0.000122432 20 8 -0.003539681 -0.000027152 0.000267634 21 8 -0.003539672 0.000027147 0.000267641 22 1 -0.000060708 0.000077697 -0.000944367 23 1 -0.000060708 -0.000077673 -0.000944369 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495469 RMS 0.004251797 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305625 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31880 # 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 2.043694 0.728314 -0.673343 2 6 0 1.271824 1.401046 0.203564 3 6 0 0.734348 0.771111 1.455482 4 6 0 0.734348 -0.771148 1.455462 5 6 0 1.271824 -1.401052 0.203527 6 6 0 2.043694 -0.728297 -0.673362 7 1 0 2.580029 1.227584 -1.475445 8 1 0 1.082779 2.469476 0.110185 9 1 0 1.377508 1.129898 2.290060 10 1 0 1.377508 -1.129957 2.290030 11 1 0 1.082779 -2.469479 0.110121 12 1 0 2.580029 -1.227546 -1.475477 13 6 0 -0.751067 0.673979 -1.091540 14 6 0 -2.360286 -0.000005 0.388016 15 6 0 -0.751067 -0.673951 -1.091558 16 1 0 -0.293813 1.449328 -1.667597 17 1 0 -2.209537 -0.000019 1.474310 18 1 0 -3.403391 0.000000 0.044498 19 1 0 -0.293814 -1.449285 -1.667635 20 8 0 -1.694032 1.167415 -0.172688 21 8 0 -1.694032 -1.167410 -0.172718 22 1 0 -0.280989 -1.158849 1.675113 23 1 0 -0.280989 1.158805 1.675143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348079 0.000000 3 C 2.499623 1.500999 0.000000 4 C 2.914547 2.564090 1.542259 0.000000 5 C 2.428762 2.802098 2.564090 1.500999 0.000000 6 C 1.456611 2.428762 2.914547 2.499623 1.348079 7 H 1.086413 2.135546 3.493599 3.998960 3.382318 8 H 2.137503 1.089036 2.194464 3.526020 3.876265 9 H 3.063794 2.106693 1.113060 2.173519 3.281843 10 H 3.560697 3.281843 2.173519 1.113060 2.106693 11 H 3.429731 3.876265 3.526020 2.194464 1.089036 12 H 2.180931 3.382318 3.998960 3.493599 2.135546 13 C 2.826399 2.509584 2.950121 3.283606 3.174120 14 C 4.588243 3.897332 3.363163 3.363163 3.897332 15 C 3.154670 3.174121 3.283606 2.950121 2.509584 16 H 2.640519 2.440245 3.357189 3.967509 3.751932 17 H 4.820047 3.962027 3.043263 3.043263 3.962027 18 H 5.542244 4.883223 4.439185 4.439185 4.883223 19 H 3.345818 3.751932 3.967509 3.357189 2.440245 20 O 3.796585 2.998742 2.950427 3.507980 3.941428 21 O 4.220781 3.941429 3.507981 2.950428 2.998742 22 H 3.805362 3.336128 2.191778 1.108813 2.153011 23 H 3.332396 2.153011 1.108813 2.191778 3.336128 6 7 8 9 10 6 C 0.000000 7 H 2.180931 0.000000 8 H 3.429731 2.509636 0.000000 9 H 3.560697 3.954064 2.575498 0.000000 10 H 3.063793 4.602484 4.218354 2.259855 0.000000 11 H 2.137503 4.292325 4.938955 4.218354 2.575498 12 H 1.086413 2.455130 4.292325 4.602484 3.954064 13 C 3.154670 3.398538 2.833892 4.021680 4.384066 14 C 4.588243 5.420902 4.246201 4.343449 4.343450 15 C 2.826399 3.854790 3.832533 4.384066 4.021680 16 H 3.345817 2.888782 2.469052 4.307946 5.010872 17 H 4.820048 5.757430 4.335734 3.848252 3.848252 18 H 5.542244 6.294323 5.121362 5.401500 5.401500 19 H 2.640520 3.932116 4.518002 5.010873 4.307946 20 O 4.220781 4.468601 3.079945 3.937117 4.558207 21 O 3.796586 5.069585 4.584502 4.558207 3.937117 22 H 3.332396 4.879190 4.180144 2.892599 1.769058 23 H 3.805362 4.256331 2.454957 1.769058 2.892599 11 12 13 14 15 11 H 0.000000 12 H 2.509636 0.000000 13 C 3.832533 3.854790 0.000000 14 C 4.246202 5.420902 2.287559 0.000000 15 C 2.833892 3.398538 1.347930 2.287559 0.000000 16 H 4.518001 3.932116 1.068686 3.255215 2.247047 17 H 4.335734 5.757430 3.027374 1.096704 3.027374 18 H 5.121362 6.294323 2.963048 1.098213 2.963048 19 H 2.469052 2.888782 2.247047 3.255215 1.068686 20 O 4.584501 5.069585 1.406041 1.456418 2.263654 21 O 3.079945 4.468601 2.263654 1.456418 1.406041 22 H 2.454957 4.256331 3.351806 2.706108 2.847906 23 H 4.180144 4.879190 2.847906 2.706107 3.351806 16 17 18 19 20 16 H 0.000000 17 H 3.955021 0.000000 18 H 3.834227 1.862700 0.000000 19 H 2.898614 3.955021 3.834227 0.000000 20 O 2.067569 2.083566 2.081330 3.323040 0.000000 21 O 3.323040 2.083566 2.081330 2.067569 2.334824 22 H 4.239866 2.258873 3.708265 3.355366 3.289766 23 H 3.355366 2.258872 3.708265 4.239866 2.326208 21 22 23 21 O 0.000000 22 H 2.326209 0.000000 23 H 3.289766 2.317654 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356006 1.0458144 0.9816460 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7519551316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.344988536643E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001016030 0.000517287 0.000108419 2 6 0.013308720 0.003063154 0.007596589 3 6 0.002454159 0.000119917 0.001200009 4 6 0.002454156 -0.000119954 0.001200012 5 6 0.013308724 -0.003063354 0.007596517 6 6 0.001016024 -0.000517286 0.000108406 7 1 -0.000213965 -0.000083219 -0.000270645 8 1 0.001788573 0.000391130 0.001066448 9 1 -0.000710454 -0.000033411 0.000754092 10 1 -0.000710455 0.000033391 0.000754094 11 1 0.001788574 -0.000391158 0.001066438 12 1 -0.000213967 0.000083226 -0.000270643 13 6 -0.012225055 -0.000289863 -0.009863677 14 6 -0.002335782 -0.000000012 0.000906109 15 6 -0.012225058 0.000290122 -0.009863675 16 1 -0.000444801 0.000030351 -0.000225199 17 1 -0.000086250 -0.000000001 0.000055609 18 1 -0.000234377 -0.000000003 0.000180830 19 1 -0.000444801 -0.000030344 -0.000225201 20 8 -0.003617146 -0.000110437 -0.000046542 21 8 -0.003617139 0.000110440 -0.000046534 22 1 -0.000027855 0.000081605 -0.000890728 23 1 -0.000027855 -0.000081582 -0.000890730 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308724 RMS 0.003892974 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002253054 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57649 # 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 2.044907 0.728850 -0.673261 2 6 0 1.287022 1.404341 0.212220 3 6 0 0.737296 0.771208 1.456921 4 6 0 0.737296 -0.771246 1.456901 5 6 0 1.287021 -1.404347 0.212183 6 6 0 2.044906 -0.728833 -0.673280 7 1 0 2.577442 1.226599 -1.478997 8 1 0 1.107641 2.474942 0.124976 9 1 0 1.368177 1.129742 2.300736 10 1 0 1.368177 -1.129801 2.300706 11 1 0 1.107640 -2.474945 0.124912 12 1 0 2.577442 -1.226561 -1.479029 13 6 0 -0.764989 0.673622 -1.102663 14 6 0 -2.363029 -0.000005 0.389042 15 6 0 -0.764989 -0.673594 -1.102680 16 1 0 -0.300396 1.449823 -1.671318 17 1 0 -2.210600 -0.000019 1.475039 18 1 0 -3.406720 0.000000 0.047134 19 1 0 -0.300396 -1.449780 -1.671356 20 8 0 -1.697303 1.167299 -0.172855 21 8 0 -1.697303 -1.167294 -0.172886 22 1 0 -0.281639 -1.157823 1.663041 23 1 0 -0.281639 1.157780 1.663071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347128 0.000000 3 C 2.499863 1.500779 0.000000 4 C 2.915086 2.566050 1.542455 0.000000 5 C 2.430830 2.808689 2.566050 1.500779 0.000000 6 C 1.457683 2.430830 2.915086 2.499863 1.347128 7 H 1.086535 2.134712 3.494730 3.999628 3.383364 8 H 2.136466 1.089024 2.194069 3.528302 3.884413 9 H 3.076253 2.108053 1.112915 2.173436 3.284850 10 H 3.571698 3.284850 2.173436 1.112915 2.108053 11 H 3.432179 3.884413 3.528302 2.194069 1.089024 12 H 2.180938 3.383365 3.999628 3.494730 2.134712 13 C 2.843053 2.544330 2.969487 3.300889 3.202737 14 C 4.592342 3.914884 3.368553 3.368553 3.914884 15 C 3.169663 3.202737 3.300890 2.969487 2.544330 16 H 2.648842 2.463672 3.364997 3.974381 3.770114 17 H 4.822424 3.974958 3.047164 3.047164 3.974958 18 H 5.547109 4.902105 4.444674 4.444674 4.902105 19 H 3.353069 3.770115 3.974382 3.364997 2.463672 20 O 3.800891 3.018388 2.956405 3.513023 3.958258 21 O 4.224911 3.958259 3.513024 2.956405 3.018388 22 H 3.798771 3.336206 2.191319 1.109127 2.150920 23 H 3.324943 2.150920 1.109127 2.191319 3.336206 6 7 8 9 10 6 C 0.000000 7 H 2.180938 0.000000 8 H 3.432179 2.508268 0.000000 9 H 3.571699 3.969645 2.571259 0.000000 10 H 3.076253 4.615312 4.218513 2.259543 0.000000 11 H 2.136466 4.293515 4.949887 4.218513 2.571259 12 H 1.086535 2.453159 4.293515 4.615312 3.969645 13 C 3.169663 3.408703 2.873777 4.042470 4.402914 14 C 4.592342 5.422396 4.270906 4.341981 4.341981 15 C 2.843053 3.863185 3.863568 4.402915 4.042470 16 H 3.353068 2.892883 2.502021 4.320162 5.021511 17 H 4.822424 5.758148 4.354173 3.842626 3.842627 18 H 5.547109 6.296334 5.148868 5.399507 5.399507 19 H 2.648842 3.934713 4.540134 5.021512 4.320162 20 O 4.224911 4.470231 3.109074 3.939192 4.559862 21 O 3.800892 5.070513 4.606768 4.559862 3.939192 22 H 3.324943 4.871573 4.182431 2.891626 1.768981 23 H 3.798771 4.248726 2.455758 1.768981 2.891626 11 12 13 14 15 11 H 0.000000 12 H 2.508268 0.000000 13 C 3.863568 3.863184 0.000000 14 C 4.270906 5.422396 2.287507 0.000000 15 C 2.873776 3.408703 1.347216 2.287507 0.000000 16 H 4.540134 3.934712 1.068505 3.256000 2.246797 17 H 4.354173 5.758148 3.031193 1.096642 3.031193 18 H 5.148869 6.296334 2.958807 1.098268 2.958807 19 H 2.502021 2.892883 2.246797 3.256000 1.068505 20 O 4.606768 5.070513 1.406225 1.456543 2.263331 21 O 3.109074 4.470232 2.263331 1.456543 1.406225 22 H 2.455758 4.248726 3.352155 2.701074 2.849091 23 H 4.182431 4.871573 2.849092 2.701074 3.352155 16 17 18 19 20 16 H 0.000000 17 H 3.956069 0.000000 18 H 3.834620 1.862690 0.000000 19 H 2.899603 3.956069 3.834620 0.000000 20 O 2.067984 2.083665 2.081607 3.323545 0.000000 21 O 3.323545 2.083665 2.081607 2.067984 2.334593 22 H 4.232981 2.257598 3.703760 3.347207 3.283415 23 H 3.347207 2.257597 3.703760 4.232981 2.318366 21 22 23 21 O 0.000000 22 H 2.318367 0.000000 23 H 3.283415 2.315604 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288394 1.0391583 0.9766765 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2803610791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.369544478211E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.001004327 0.000381958 0.000053076 2 6 0.012167669 0.002479262 0.006919054 3 6 0.002484402 0.000095050 0.001254605 4 6 0.002484400 -0.000095088 0.001254607 5 6 0.012167673 -0.002479444 0.006918996 6 6 0.001004322 -0.000381957 0.000053066 7 1 -0.000161188 -0.000062346 -0.000216917 8 1 0.001722311 0.000332681 0.001022484 9 1 -0.000652725 -0.000014904 0.000683766 10 1 -0.000652726 0.000014886 0.000683767 11 1 0.001722311 -0.000332708 0.001022476 12 1 -0.000161189 0.000062352 -0.000216916 13 6 -0.011123175 -0.000200637 -0.008782372 14 6 -0.002256575 -0.000000010 0.000810461 15 6 -0.011123178 0.000200869 -0.008782371 16 1 -0.000501360 0.000018549 -0.000290793 17 1 -0.000064174 -0.000000001 0.000046082 18 1 -0.000232584 -0.000000003 0.000190072 19 1 -0.000501360 -0.000018541 -0.000290794 20 8 -0.003669012 -0.000162823 -0.000340847 21 8 -0.003669006 0.000162833 -0.000340837 22 1 0.000005419 0.000081277 -0.000825332 23 1 0.000005419 -0.000081256 -0.000825334 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167673 RMS 0.003548932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352902 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83419 # 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 2.046222 0.729276 -0.673235 2 6 0 1.302191 1.407232 0.220832 3 6 0 0.740543 0.771283 1.458544 4 6 0 0.740543 -0.771321 1.458524 5 6 0 1.302190 -1.407238 0.220795 6 6 0 2.046222 -0.729259 -0.673254 7 1 0 2.575333 1.225804 -1.482120 8 1 0 1.133581 2.480112 0.140354 9 1 0 1.358932 1.129811 2.311328 10 1 0 1.358932 -1.129871 2.311298 11 1 0 1.133580 -2.480116 0.140290 12 1 0 2.575333 -1.225765 -1.482152 13 6 0 -0.778809 0.673346 -1.113461 14 6 0 -2.365917 -0.000005 0.390039 15 6 0 -0.778810 -0.673317 -1.113479 16 1 0 -0.308283 1.450146 -1.676125 17 1 0 -2.211415 -0.000019 1.475689 18 1 0 -3.410322 0.000000 0.050147 19 1 0 -0.308284 -1.450103 -1.676163 20 8 0 -1.700923 1.167135 -0.173314 21 8 0 -1.700923 -1.167130 -0.173344 22 1 0 -0.281869 -1.156742 1.650905 23 1 0 -0.281869 1.156699 1.650935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346315 0.000000 3 C 2.500210 1.500604 0.000000 4 C 2.915645 2.567767 1.542604 0.000000 5 C 2.432605 2.814471 2.567767 1.500604 0.000000 6 C 1.458534 2.432605 2.915645 2.500209 1.346315 7 H 1.086643 2.133976 3.495791 4.000294 3.384335 8 H 2.135479 1.089025 2.193673 3.530420 3.891837 9 H 3.088756 2.109587 1.112738 2.173472 3.287882 10 H 3.582769 3.287882 2.173472 1.112738 2.109587 11 H 3.434375 3.891837 3.530420 2.193673 1.089025 12 H 2.180938 3.384335 4.000294 3.495791 2.133976 13 C 2.859674 2.578660 2.988852 3.318223 3.231042 14 C 4.596671 3.932425 3.374416 3.374416 3.932425 15 C 3.184633 3.231042 3.318223 2.988852 2.578660 16 H 2.658785 2.488757 3.374470 3.982585 3.789007 17 H 4.824647 3.987536 3.051107 3.051107 3.987536 18 H 5.552387 4.921099 4.450634 4.450634 4.921099 19 H 3.361437 3.789008 3.982585 3.374470 2.488757 20 O 3.805619 3.038369 2.963176 3.518701 3.975098 21 O 4.229343 3.975098 3.518701 2.963176 3.038369 22 H 3.791926 3.335914 2.190801 1.109453 2.148769 23 H 3.317298 2.148769 1.109453 2.190801 3.335914 6 7 8 9 10 6 C 0.000000 7 H 2.180938 0.000000 8 H 3.434375 2.506864 0.000000 9 H 3.582769 3.984858 2.566558 0.000000 10 H 3.088755 4.628052 4.218502 2.259682 0.000000 11 H 2.135479 4.294730 4.960228 4.218502 2.566558 12 H 1.086643 2.451569 4.294730 4.628052 3.984858 13 C 3.184633 3.419268 2.914394 4.062940 4.421596 14 C 4.596671 5.424348 4.296488 4.340776 4.340776 15 C 2.859674 3.872058 3.895312 4.421596 4.062940 16 H 3.361436 2.898830 2.537597 4.333821 5.033452 17 H 4.824647 5.758840 4.373004 3.836950 3.836950 18 H 5.552387 6.299088 5.177465 5.397703 5.397703 19 H 2.658786 3.938703 4.563475 5.033453 4.333821 20 O 4.229343 4.472447 3.139539 3.941769 4.562044 21 O 3.805619 5.072021 4.629815 4.562044 3.941770 22 H 3.317298 4.863741 4.184731 2.890798 1.768917 23 H 3.791926 4.240804 2.456985 1.768917 2.890798 11 12 13 14 15 11 H 0.000000 12 H 2.506864 0.000000 13 C 3.895311 3.872058 0.000000 14 C 4.296488 5.424348 2.287537 0.000000 15 C 2.914394 3.419268 1.346663 2.287537 0.000000 16 H 4.563474 3.938702 1.068365 3.256660 2.246567 17 H 4.373004 5.758840 3.034712 1.096589 3.034712 18 H 5.177465 6.299088 2.955036 1.098320 2.955036 19 H 2.537597 2.898830 2.246567 3.256660 1.068365 20 O 4.629815 5.072020 1.406413 1.456640 2.263065 21 O 3.139539 4.472447 2.263065 1.456640 1.406413 22 H 2.456985 4.240804 3.352297 2.696494 2.849994 23 H 4.184731 4.863741 2.849995 2.696494 3.352297 16 17 18 19 20 16 H 0.000000 17 H 3.957123 0.000000 18 H 3.834786 1.862672 0.000000 19 H 2.900249 3.957123 3.834786 0.000000 20 O 2.068328 2.083761 2.081871 3.323843 0.000000 21 O 3.323843 2.083761 2.081871 2.068328 2.334264 22 H 4.226783 2.256514 3.699689 3.340081 3.277482 23 H 3.340081 2.256514 3.699689 4.226783 2.311213 21 22 23 21 O 0.000000 22 H 2.311213 0.000000 23 H 3.277482 2.313442 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223346 1.0323461 0.9716149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8040600695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391990933811E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990908 0.000283897 0.000021655 2 6 0.011084141 0.001972763 0.006273028 3 6 0.002485919 0.000073105 0.001276587 4 6 0.002485917 -0.000073142 0.001276588 5 6 0.011084143 -0.001972928 0.006272981 6 6 0.000990905 -0.000283895 0.000021649 7 1 -0.000119629 -0.000045617 -0.000173949 8 1 0.001629214 0.000273125 0.000963615 9 1 -0.000587523 -0.000002542 0.000611874 10 1 -0.000587524 0.000002526 0.000611874 11 1 0.001629214 -0.000273150 0.000963608 12 1 -0.000119630 0.000045621 -0.000173948 13 6 -0.010071276 -0.000139906 -0.007760837 14 6 -0.002165443 -0.000000009 0.000715203 15 6 -0.010071278 0.000140111 -0.007760836 16 1 -0.000529182 0.000011029 -0.000327165 17 1 -0.000041707 0.000000000 0.000036350 18 1 -0.000228857 -0.000000003 0.000197601 19 1 -0.000529182 -0.000011020 -0.000327166 20 8 -0.003701914 -0.000187560 -0.000606395 21 8 -0.003701908 0.000187577 -0.000606385 22 1 0.000037345 0.000077873 -0.000752965 23 1 0.000037345 -0.000077854 -0.000752967 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084143 RMS 0.003224900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550840 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09190 # 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 2.047656 0.729614 -0.673243 2 6 0 1.317344 1.409736 0.229397 3 6 0 0.744100 0.771335 1.460341 4 6 0 0.744100 -0.771373 1.460321 5 6 0 1.317344 -1.409742 0.229360 6 6 0 2.047656 -0.729597 -0.673262 7 1 0 2.573634 1.225175 -1.484885 8 1 0 1.160322 2.484902 0.156155 9 1 0 1.349919 1.130054 2.321763 10 1 0 1.349919 -1.130115 2.321734 11 1 0 1.160322 -2.484906 0.156090 12 1 0 2.573634 -1.225137 -1.484917 13 6 0 -0.792526 0.673130 -1.123916 14 6 0 -2.368956 -0.000005 0.391002 15 6 0 -0.792527 -0.673101 -1.123933 16 1 0 -0.317261 1.450345 -1.681800 17 1 0 -2.211932 -0.000019 1.476244 18 1 0 -3.414210 0.000000 0.053570 19 1 0 -0.317262 -1.450302 -1.681837 20 8 0 -1.704926 1.166939 -0.174086 21 8 0 -1.704927 -1.166934 -0.174116 22 1 0 -0.281617 -1.155637 1.638830 23 1 0 -0.281617 1.155595 1.638860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345615 0.000000 3 C 2.500635 1.500462 0.000000 4 C 2.916216 2.569245 1.542708 0.000000 5 C 2.434111 2.819478 2.569245 1.500462 0.000000 6 C 1.459212 2.434111 2.916216 2.500635 1.345615 7 H 1.086737 2.133329 3.496787 4.000955 3.385217 8 H 2.134548 1.089037 2.193275 3.532339 3.898496 9 H 3.101169 2.111227 1.112539 2.173597 3.290863 10 H 3.593788 3.290863 2.173597 1.112539 2.111227 11 H 3.436320 3.898496 3.532339 2.193275 1.089037 12 H 2.180945 3.385217 4.000955 3.496787 2.133329 13 C 2.876271 2.612585 3.008198 3.335580 3.259028 14 C 4.601241 3.949973 3.380765 3.380765 3.949973 15 C 3.199589 3.259029 3.335580 3.008198 2.612584 16 H 2.670108 2.515205 3.385350 3.991922 3.808486 17 H 4.826670 3.999728 3.055056 3.055056 3.999728 18 H 5.558108 4.940230 4.457074 4.457074 4.940230 19 H 3.370777 3.808487 3.991923 3.385350 2.515205 20 O 3.810811 3.058736 2.970789 3.525063 3.992013 21 O 4.234135 3.992014 3.525064 2.970789 3.058736 22 H 3.784886 3.335314 2.190246 1.109784 2.146590 23 H 3.309500 2.146590 1.109784 2.190246 3.335313 6 7 8 9 10 6 C 0.000000 7 H 2.180945 0.000000 8 H 3.436320 2.505469 0.000000 9 H 3.593789 3.999637 2.561527 0.000000 10 H 3.101169 4.640606 4.218297 2.260169 0.000000 11 H 2.134548 4.295923 4.969808 4.218297 2.561527 12 H 1.086737 2.450312 4.295923 4.640606 3.999637 13 C 3.199589 3.430173 2.955456 4.083082 4.440075 14 C 4.601241 5.426713 4.322698 4.339920 4.339920 15 C 2.876271 3.881337 3.927497 4.440075 4.083082 16 H 3.370776 2.906330 2.575197 4.348631 5.046439 17 H 4.826670 5.759429 4.391989 3.831285 3.831286 18 H 5.558109 6.302553 5.206881 5.396169 5.396169 19 H 2.670108 3.943888 4.587734 5.046439 4.348631 20 O 4.234135 4.475228 3.171078 3.944959 4.564828 21 O 3.810812 5.074090 4.653455 4.564828 3.944959 22 H 3.309500 4.855751 4.187008 2.890102 1.768875 23 H 3.784886 4.232621 2.458589 1.768875 2.890103 11 12 13 14 15 11 H 0.000000 12 H 2.505469 0.000000 13 C 3.927496 3.881337 0.000000 14 C 4.322698 5.426713 2.287622 0.000000 15 C 2.955456 3.430173 1.346231 2.287622 0.000000 16 H 4.587733 3.943887 1.068258 3.257218 2.246356 17 H 4.391989 5.759430 3.037874 1.096544 3.037873 18 H 5.206881 6.302553 2.951745 1.098369 2.951745 19 H 2.575196 2.906330 2.246356 3.257218 1.068258 20 O 4.653454 5.074089 1.406591 1.456715 2.262837 21 O 3.171078 4.475228 2.262837 1.456715 1.406591 22 H 2.458589 4.232621 3.352340 2.692498 2.850743 23 H 4.187008 4.855751 2.850743 2.692498 3.352340 16 17 18 19 20 16 H 0.000000 17 H 3.958102 0.000000 18 H 3.834853 1.862652 0.000000 19 H 2.900648 3.958102 3.834853 0.000000 20 O 2.068607 2.083851 2.082120 3.323985 0.000000 21 O 3.323985 2.083851 2.082120 2.068607 2.333874 22 H 4.221256 2.255660 3.696171 3.333906 3.272130 23 H 3.333906 2.255660 3.696171 4.221256 2.304932 21 22 23 21 O 0.000000 22 H 2.304932 0.000000 23 H 3.272130 2.311232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161005 1.0253822 0.9664502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3236253379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.412420253484E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.000979713 0.000213061 0.000012269 2 6 0.010062347 0.001543859 0.005661438 3 6 0.002467936 0.000055291 0.001273298 4 6 0.002467934 -0.000055327 0.001273299 5 6 0.010062349 -0.001544008 0.005661401 6 6 0.000979710 -0.000213059 0.000012264 7 1 -0.000087470 -0.000032664 -0.000139813 8 1 0.001518096 0.000216045 0.000894428 9 1 -0.000518548 0.000004974 0.000541679 10 1 -0.000518549 -0.000004988 0.000541679 11 1 0.001518097 -0.000216068 0.000894423 12 1 -0.000087470 0.000032668 -0.000139812 13 6 -0.009079152 -0.000098164 -0.006813137 14 6 -0.002067475 -0.000000008 0.000623687 15 6 -0.009079154 0.000098343 -0.006813137 16 1 -0.000535354 0.000006283 -0.000341636 17 1 -0.000020081 0.000000000 0.000026763 18 1 -0.000223562 -0.000000003 0.000203385 19 1 -0.000535354 -0.000006274 -0.000341636 20 8 -0.003718648 -0.000190232 -0.000837981 21 8 -0.003718643 0.000190254 -0.000837971 22 1 0.000066638 0.000072584 -0.000677444 23 1 0.000066639 -0.000072566 -0.000677446 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062349 RMS 0.002923294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804667 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34960 # 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 2.049228 0.729884 -0.673256 2 6 0 1.332486 1.411876 0.237910 3 6 0 0.747987 0.771367 1.462303 4 6 0 0.747987 -0.771405 1.462283 5 6 0 1.332486 -1.411882 0.237873 6 6 0 2.049228 -0.729867 -0.673275 7 1 0 2.572287 1.224689 -1.487349 8 1 0 1.187612 2.489252 0.172220 9 1 0 1.341276 1.130426 2.331989 10 1 0 1.341276 -1.130486 2.331960 11 1 0 1.187611 -2.489257 0.172155 12 1 0 2.572287 -1.224651 -1.487381 13 6 0 -0.806136 0.672959 -1.134013 14 6 0 -2.372150 -0.000005 0.391923 15 6 0 -0.806137 -0.672930 -1.134030 16 1 0 -0.327146 1.450455 -1.688153 17 1 0 -2.212109 -0.000019 1.476690 18 1 0 -3.418395 0.000000 0.057436 19 1 0 -0.327147 -1.450412 -1.688190 20 8 0 -1.709352 1.166730 -0.175191 21 8 0 -1.709353 -1.166725 -0.175221 22 1 0 -0.280828 -1.154531 1.626931 23 1 0 -0.280828 1.154489 1.626960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345011 0.000000 3 C 2.501112 1.500343 0.000000 4 C 2.916783 2.570495 1.542772 0.000000 5 C 2.435372 2.823758 2.570495 1.500343 0.000000 6 C 1.459751 2.435372 2.916783 2.501112 1.345011 7 H 1.086817 2.132760 3.497717 4.001599 3.386002 8 H 2.133680 1.089057 2.192878 3.534037 3.904376 9 H 3.113379 2.112927 1.112326 2.173785 3.293741 10 H 3.604649 3.293741 2.173785 1.112326 2.112927 11 H 3.438019 3.904376 3.534037 2.192878 1.089057 12 H 2.180962 3.386002 4.001599 3.497717 2.132760 13 C 2.892860 2.646106 3.027514 3.352945 3.286691 14 C 4.606075 3.967550 3.387621 3.387621 3.967550 15 C 3.214546 3.286691 3.352945 3.027514 2.646106 16 H 2.682609 2.542751 3.397417 4.002227 3.828437 17 H 4.828459 4.011506 3.058989 3.058989 4.011506 18 H 5.564309 4.959519 4.464011 4.464011 4.959519 19 H 3.380967 3.828437 4.002227 3.397417 2.542751 20 O 3.816520 3.079534 2.979298 3.532167 4.009070 21 O 4.239350 4.009070 3.532167 2.979298 3.079534 22 H 3.777703 3.334457 2.189668 1.110115 2.144410 23 H 3.301582 2.144410 1.110115 2.189668 3.334457 6 7 8 9 10 6 C 0.000000 7 H 2.180962 0.000000 8 H 3.438019 2.504120 0.000000 9 H 3.604650 4.013928 2.556291 0.000000 10 H 3.113379 4.652887 4.217890 2.260912 0.000000 11 H 2.133680 4.297054 4.978509 4.217890 2.556291 12 H 1.086817 2.449340 4.297054 4.652888 4.013928 13 C 3.214546 3.441366 2.996698 4.102904 4.458336 14 C 4.606075 5.429456 4.349318 4.339499 4.339500 15 C 2.892861 3.890956 3.959889 4.458336 4.102904 16 H 3.380966 2.915134 2.614302 4.364354 5.060256 17 H 4.828460 5.759851 4.410920 3.825701 3.825701 18 H 5.564309 6.306702 5.236874 5.394990 5.394990 19 H 2.682609 3.950091 4.612654 5.060257 4.364354 20 O 4.239350 4.478566 3.203461 3.948874 4.568297 21 O 3.816521 5.076710 4.677530 4.568297 3.948874 22 H 3.301583 4.847648 4.189231 2.889525 1.768860 23 H 3.777703 4.224230 2.460524 1.768860 2.889525 11 12 13 14 15 11 H 0.000000 12 H 2.504120 0.000000 13 C 3.959888 3.890956 0.000000 14 C 4.349319 5.429456 2.287741 0.000000 15 C 2.996697 3.441366 1.345889 2.287741 0.000000 16 H 4.612653 3.950090 1.068178 3.257697 2.246163 17 H 4.410920 5.759851 3.040629 1.096508 3.040629 18 H 5.236874 6.306702 2.948952 1.098413 2.948952 19 H 2.614302 2.915134 2.246163 3.257697 1.068178 20 O 4.677530 5.076709 1.406751 1.456774 2.262635 21 O 3.203461 4.478567 2.262635 1.456774 1.406751 22 H 2.460524 4.224230 3.352384 2.689200 2.851455 23 H 4.189231 4.847648 2.851455 2.689200 3.352384 16 17 18 19 20 16 H 0.000000 17 H 3.958938 0.000000 18 H 3.834934 1.862634 0.000000 19 H 2.900867 3.958938 3.834934 0.000000 20 O 2.068827 2.083933 2.082355 3.324017 0.000000 21 O 3.324017 2.083933 2.082355 2.068827 2.333455 22 H 4.216382 2.255065 3.693315 3.328621 3.267503 23 H 3.328621 2.255065 3.693315 4.216382 2.299692 21 22 23 21 O 0.000000 22 H 2.299692 0.000000 23 H 3.267503 2.309020 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101443 1.0182681 0.9611688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8391518530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.430943106497E-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 0.000972885 0.000161962 0.000022135 2 6 0.009102572 0.001188271 0.005084791 3 6 0.002436724 0.000041803 0.001250784 4 6 0.002436723 -0.000041838 0.001250784 5 6 0.009102574 -0.001188405 0.005084763 6 6 0.000972883 -0.000161962 0.000022131 7 1 -0.000062560 -0.000022954 -0.000112512 8 1 0.001396176 0.000163924 0.000818858 9 1 -0.000448691 0.000009033 0.000475149 10 1 -0.000448692 -0.000009045 0.000475149 11 1 0.001396176 -0.000163945 0.000818854 12 1 -0.000062561 0.000022957 -0.000112511 13 6 -0.008152396 -0.000069186 -0.005945943 14 6 -0.001966609 -0.000000007 0.000538180 15 6 -0.008152397 0.000069343 -0.005945943 16 1 -0.000525741 0.000003279 -0.000340295 17 1 -0.000000231 0.000000000 0.000017560 18 1 -0.000216970 -0.000000003 0.000207384 19 1 -0.000525741 -0.000003270 -0.000340296 20 8 -0.003719496 -0.000177203 -0.001032872 21 8 -0.003719491 0.000177230 -0.001032863 22 1 0.000092431 0.000066414 -0.000601644 23 1 0.000092431 -0.000066398 -0.000601646 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102574 RMS 0.002644855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085436 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60730 # 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 2.050964 0.730099 -0.673246 2 6 0 1.347613 1.413679 0.246356 3 6 0 0.752227 0.771382 1.464423 4 6 0 0.752227 -0.771420 1.464403 5 6 0 1.347612 -1.413686 0.246319 6 6 0 2.050964 -0.730082 -0.673265 7 1 0 2.571254 1.224320 -1.489556 8 1 0 1.215213 2.493127 0.188395 9 1 0 1.333136 1.130888 2.341962 10 1 0 1.333136 -1.130949 2.341932 11 1 0 1.215213 -2.493132 0.188330 12 1 0 2.571254 -1.224281 -1.489588 13 6 0 -0.819635 0.672823 -1.143742 14 6 0 -2.375507 -0.000005 0.392800 15 6 0 -0.819635 -0.672793 -1.143759 16 1 0 -0.337779 1.450500 -1.695022 17 1 0 -2.211916 -0.000019 1.477011 18 1 0 -3.422891 0.000000 0.061774 19 1 0 -0.337779 -1.450456 -1.695059 20 8 0 -1.714240 1.166522 -0.176647 21 8 0 -1.714240 -1.166517 -0.176677 22 1 0 -0.279457 -1.153437 1.615313 23 1 0 -0.279457 1.153395 1.615343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344490 0.000000 3 C 2.501610 1.500239 0.000000 4 C 2.917331 2.571533 1.542802 0.000000 5 C 2.436415 2.827365 2.571533 1.500239 0.000000 6 C 1.460180 2.436415 2.917331 2.501610 1.344490 7 H 1.086884 2.132263 3.498572 4.002213 3.386685 8 H 2.132879 1.089081 2.192490 3.535509 3.909485 9 H 3.125282 2.114650 1.112104 2.174015 3.296480 10 H 3.615256 3.296480 2.174015 1.112104 2.114650 11 H 3.439478 3.909485 3.535509 2.192490 1.089081 12 H 2.180990 3.386685 4.002213 3.498572 2.132263 13 C 2.909465 2.679217 3.046799 3.370312 3.314023 14 C 4.611199 3.985169 3.395016 3.395016 3.985169 15 C 3.229524 3.314023 3.370312 3.046799 2.679217 16 H 2.696126 2.571157 3.410484 4.013353 3.848754 17 H 4.829991 4.022846 3.062900 3.062900 4.022847 18 H 5.571032 4.978983 4.471472 4.471472 4.978983 19 H 3.391905 3.848755 4.013353 3.410484 2.571157 20 O 3.822804 3.100800 2.988762 3.540073 4.026327 21 O 4.245055 4.026327 3.540073 2.988763 3.100800 22 H 3.770421 3.333389 2.189079 1.110442 2.142248 23 H 3.293582 2.142248 1.110442 2.189079 3.333389 6 7 8 9 10 6 C 0.000000 7 H 2.180990 0.000000 8 H 3.439478 2.502846 0.000000 9 H 3.615256 4.027678 2.550971 0.000000 10 H 3.125282 4.664818 4.217293 2.261837 0.000000 11 H 2.132879 4.298092 4.986259 4.217293 2.550971 12 H 1.086884 2.448601 4.298092 4.664818 4.027678 13 C 3.229524 3.452806 3.037878 4.122423 4.476375 14 C 4.611199 5.432558 4.376158 4.339606 4.339606 15 C 2.909465 3.900865 3.992279 4.476375 4.122423 16 H 3.391904 2.925038 2.654452 4.380792 5.074725 17 H 4.829992 5.760055 4.429618 3.820272 3.820273 18 H 5.571032 6.311526 5.267232 5.394252 5.394253 19 H 2.696126 3.957163 4.637999 5.074725 4.380792 20 O 4.245055 4.482469 3.236484 3.953626 4.572539 21 O 3.822805 5.079883 4.701911 4.572539 3.953626 22 H 3.293582 4.839472 4.191368 2.889051 1.768880 23 H 3.770421 4.215682 2.462742 1.768880 2.889051 11 12 13 14 15 11 H 0.000000 12 H 2.502846 0.000000 13 C 3.992279 3.900864 0.000000 14 C 4.376158 5.432558 2.287880 0.000000 15 C 3.037878 3.452806 1.345616 2.287880 0.000000 16 H 4.637998 3.957162 1.068119 3.258113 2.245985 17 H 4.429618 5.760055 3.042943 1.096483 3.042943 18 H 5.267232 6.311527 2.946677 1.098450 2.946677 19 H 2.654451 2.925038 2.245985 3.258113 1.068119 20 O 4.701911 5.079883 1.406886 1.456822 2.262455 21 O 3.236484 4.482469 2.262455 1.456822 1.406886 22 H 2.462742 4.215682 3.352521 2.686703 2.852243 23 H 4.191368 4.839472 2.852243 2.686702 3.352521 16 17 18 19 20 16 H 0.000000 17 H 3.959568 0.000000 18 H 3.835127 1.862621 0.000000 19 H 2.900956 3.959568 3.835127 0.000000 20 O 2.068997 2.084006 2.082573 3.323973 0.000000 21 O 3.323973 2.084006 2.082573 2.068997 2.333039 22 H 4.212150 2.254750 3.691217 3.324182 3.263730 23 H 3.324182 2.254750 3.691217 4.212150 2.295648 21 22 23 21 O 0.000000 22 H 2.295649 0.000000 23 H 3.263730 2.306833 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044697 1.0110036 0.9557559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3504249120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.447680869460E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.000971508 0.000125104 0.000047641 2 6 0.008203419 0.000899251 0.004542698 3 6 0.002395789 0.000032198 0.001213760 4 6 0.002395788 -0.000032231 0.001213761 5 6 0.008203420 -0.000899371 0.004542676 6 6 0.000971506 -0.000125105 0.000047638 7 1 -0.000042827 -0.000015893 -0.000090249 8 1 0.001269133 0.000118269 0.000740151 9 1 -0.000380098 0.000010832 0.000413452 10 1 -0.000380098 -0.000010843 0.000413452 11 1 0.001269134 -0.000118288 0.000740148 12 1 -0.000042827 0.000015895 -0.000090249 13 6 -0.007293814 -0.000048929 -0.005161201 14 6 -0.001865756 -0.000000006 0.000460000 15 6 -0.007293815 0.000049065 -0.005161201 16 1 -0.000504995 0.000001370 -0.000327915 17 1 0.000017167 0.000000000 0.000008886 18 1 -0.000209275 -0.000000003 0.000209528 19 1 -0.000504995 -0.000001361 -0.000327916 20 8 -0.003703376 -0.000154501 -0.001189935 21 8 -0.003703372 0.000154533 -0.001189927 22 1 0.000114192 0.000060089 -0.000527599 23 1 0.000114193 -0.000060075 -0.000527601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203420 RMS 0.002389335 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= -0.0000018072 Current lowest Hessian eigenvalue = 0.0000034154 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370728 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86500 # 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 2.052897 0.730270 -0.673179 2 6 0 1.362710 1.415178 0.254716 3 6 0 0.756846 0.771384 1.466696 4 6 0 0.756846 -0.771422 1.466676 5 6 0 1.362709 -1.415184 0.254679 6 6 0 2.052897 -0.730253 -0.673198 7 1 0 2.570519 1.224045 -1.491528 8 1 0 1.242905 2.496511 0.204530 9 1 0 1.325627 1.131413 2.351646 10 1 0 1.325627 -1.131475 2.351617 11 1 0 1.242905 -2.496517 0.204465 12 1 0 2.570518 -1.224006 -1.491560 13 6 0 -0.833018 0.672713 -1.153095 14 6 0 -2.379039 -0.000005 0.393629 15 6 0 -0.833018 -0.672683 -1.153112 16 1 0 -0.349021 1.450497 -1.702264 17 1 0 -2.211329 -0.000019 1.477194 18 1 0 -3.427713 0.000000 0.066612 19 1 0 -0.349022 -1.450453 -1.702301 20 8 0 -1.719626 1.166327 -0.178465 21 8 0 -1.719627 -1.166322 -0.178495 22 1 0 -0.277464 -1.152362 1.604080 23 1 0 -0.277464 1.152321 1.604110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.502099 1.500145 0.000000 4 C 2.917842 2.572380 1.542807 0.000000 5 C 2.437263 2.830362 2.572380 1.500145 0.000000 6 C 1.460522 2.437263 2.917842 2.502099 1.344041 7 H 1.086941 2.131831 3.499342 4.002782 3.387266 8 H 2.132151 1.089107 2.192117 3.536758 3.913851 9 H 3.136783 2.116369 1.111877 2.174274 3.299062 10 H 3.625521 3.299062 2.174274 1.111877 2.116369 11 H 3.440712 3.913851 3.536758 2.192117 1.089107 12 H 2.181026 3.387266 4.002782 3.499342 2.131831 13 C 2.926113 2.711900 3.066057 3.387682 3.341011 14 C 4.616649 4.002839 3.402983 3.402983 4.002839 15 C 3.244552 3.341012 3.387682 3.066057 2.711900 16 H 2.710527 2.600200 3.424389 4.025176 3.869338 17 H 4.831258 4.033731 3.066796 3.066796 4.033731 18 H 5.578322 4.998626 4.479488 4.479488 4.998626 19 H 3.403507 3.869338 4.025177 3.424389 2.600200 20 O 3.829729 3.122558 2.999242 3.548842 4.043836 21 O 4.251319 4.043836 3.548842 2.999242 3.122558 22 H 3.763083 3.332149 2.188487 1.110762 2.140123 23 H 3.285537 2.140123 1.110762 2.188487 3.332149 6 7 8 9 10 6 C 0.000000 7 H 2.181026 0.000000 8 H 3.440712 2.501668 0.000000 9 H 3.625521 4.040832 2.545671 0.000000 10 H 3.136782 4.676322 4.216528 2.262888 0.000000 11 H 2.132151 4.299015 4.993028 4.216528 2.545671 12 H 1.086941 2.448051 4.299015 4.676322 4.040832 13 C 3.244552 3.464472 3.078773 4.141662 4.494201 14 C 4.616649 5.436013 4.403048 4.340333 4.340333 15 C 2.926113 3.911031 4.024480 4.494201 4.141662 16 H 3.403507 2.935882 2.695225 4.397778 5.089693 17 H 4.831258 5.760009 4.447929 3.815084 3.815084 18 H 5.578323 6.317031 5.297761 5.394045 5.394046 19 H 2.710527 3.964982 4.663557 5.089693 4.397778 20 O 4.251319 4.486960 3.269965 3.959325 4.577639 21 O 3.829729 5.083626 4.726484 4.577639 3.959325 22 H 3.285537 4.831263 4.193392 2.888665 1.768940 23 H 3.763083 4.207033 2.465196 1.768940 2.888665 11 12 13 14 15 11 H 0.000000 12 H 2.501668 0.000000 13 C 4.024480 3.911031 0.000000 14 C 4.403048 5.436013 2.288031 0.000000 15 C 3.078772 3.464472 1.345396 2.288031 0.000000 16 H 4.663556 3.964981 1.068076 3.258481 2.245821 17 H 4.447929 5.760010 3.044787 1.096467 3.044787 18 H 5.297761 6.317031 2.944940 1.098480 2.944940 19 H 2.695225 2.935882 2.245821 3.258481 1.068076 20 O 4.726484 5.083626 1.406994 1.456862 2.262293 21 O 3.269965 4.486960 2.262293 1.456862 1.406994 22 H 2.465196 4.207033 3.352842 2.685096 2.853216 23 H 4.193392 4.831263 2.853216 2.685096 3.352842 16 17 18 19 20 16 H 0.000000 17 H 3.959942 0.000000 18 H 3.835520 1.862615 0.000000 19 H 2.900950 3.959942 3.835520 0.000000 20 O 2.069124 2.084069 2.082773 3.323879 0.000000 21 O 3.323879 2.084069 2.082773 2.069124 2.332649 22 H 4.208552 2.254735 3.689962 3.320563 3.260923 23 H 3.320563 2.254735 3.689962 4.208552 2.292946 21 22 23 21 O 0.000000 22 H 2.292947 0.000000 23 H 3.260923 2.304683 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990785 1.0035881 0.9501963 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8570454724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.462760167573E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000976013 0.000098439 0.000084660 2 6 0.007362966 0.000668813 0.004034671 3 6 0.002346487 0.000025720 0.001165841 4 6 0.002346486 -0.000025752 0.001165842 5 6 0.007362967 -0.000668920 0.004034655 6 6 0.000976012 -0.000098440 0.000084658 7 1 -0.000026506 -0.000010914 -0.000071613 8 1 0.001141311 0.000079804 0.000660918 9 1 -0.000314341 0.000011261 0.000357146 10 1 -0.000314342 -0.000011270 0.000357146 11 1 0.001141311 -0.000079821 0.000660916 12 1 -0.000026507 0.000010915 -0.000071613 13 6 -0.006504277 -0.000034687 -0.004457741 14 6 -0.001766939 -0.000000005 0.000389653 15 6 -0.006504278 0.000034804 -0.004457741 16 1 -0.000476713 0.000000164 -0.000308126 17 1 0.000031645 0.000000000 0.000000826 18 1 -0.000200612 -0.000000003 0.000209720 19 1 -0.000476713 -0.000000156 -0.000308126 20 8 -0.003668649 -0.000127218 -0.001309149 21 8 -0.003668646 0.000127253 -0.001309142 22 1 0.000131662 0.000054035 -0.000456700 23 1 0.000131662 -0.000054023 -0.000456701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362967 RMS 0.002155886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642959 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12270 # 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 2.055068 0.730406 -0.673019 2 6 0 1.377753 1.416404 0.262961 3 6 0 0.761874 0.771377 1.469116 4 6 0 0.761874 -0.771415 1.469096 5 6 0 1.377752 -1.416410 0.262924 6 6 0 2.055068 -0.730388 -0.673038 7 1 0 2.570089 1.223842 -1.493274 8 1 0 1.270476 2.499407 0.220480 9 1 0 1.318874 1.131981 2.361012 10 1 0 1.318874 -1.132042 2.360983 11 1 0 1.270476 -2.499413 0.220415 12 1 0 2.570089 -1.223804 -1.493305 13 6 0 -0.846280 0.672624 -1.162067 14 6 0 -2.382760 -0.000005 0.394408 15 6 0 -0.846280 -0.672594 -1.162084 16 1 0 -0.360749 1.450459 -1.709752 17 1 0 -2.210341 -0.000019 1.477228 18 1 0 -3.432874 0.000000 0.071968 19 1 0 -0.360750 -1.450415 -1.709789 20 8 0 -1.725547 1.166155 -0.180653 21 8 0 -1.725548 -1.166150 -0.180684 22 1 0 -0.274819 -1.151306 1.593334 23 1 0 -0.274819 1.151265 1.593363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343654 0.000000 3 C 2.502553 1.500058 0.000000 4 C 2.918300 2.573056 1.542793 0.000000 5 C 2.437943 2.832814 2.573056 1.500058 0.000000 6 C 1.460794 2.437943 2.918300 2.502553 1.343654 7 H 1.086989 2.131457 3.500017 4.003290 3.387747 8 H 2.131499 1.089132 2.191770 3.537795 3.917516 9 H 3.147791 2.118061 1.111649 2.174553 3.301475 10 H 3.635363 3.301475 2.174553 1.111649 2.118061 11 H 3.441734 3.917516 3.537795 2.191770 1.089132 12 H 2.181066 3.387747 4.003290 3.500017 2.131457 13 C 2.942843 2.744127 3.085293 3.405059 3.367638 14 C 4.622468 4.020565 3.411561 3.411561 4.020565 15 C 3.259665 3.367638 3.405059 3.085293 2.744127 16 H 2.725704 2.629666 3.438987 4.037583 3.890087 17 H 4.832266 4.044145 3.070696 3.070697 4.044145 18 H 5.586233 5.018446 4.488090 4.488090 5.018446 19 H 3.415706 3.890088 4.037583 3.438987 2.629666 20 O 3.837363 3.144820 3.010789 3.558527 4.061634 21 O 4.258212 4.061635 3.558527 3.010789 3.144820 22 H 3.755738 3.330768 2.187892 1.111073 2.138051 23 H 3.277496 2.138051 1.111073 2.187892 3.330768 6 7 8 9 10 6 C 0.000000 7 H 2.181066 0.000000 8 H 3.441734 2.500602 0.000000 9 H 3.635363 4.053332 2.540488 0.000000 10 H 3.147791 4.687326 4.215628 2.264023 0.000000 11 H 2.131499 4.299808 4.998820 4.215628 2.540488 12 H 1.086989 2.447646 4.299808 4.687326 4.053332 13 C 3.259664 3.476366 3.119171 4.160648 4.511828 14 C 4.622468 5.439840 4.429836 4.341776 4.341776 15 C 2.942843 3.921446 4.056320 4.511828 4.160647 16 H 3.415705 2.947547 2.736235 4.415165 5.105030 17 H 4.832266 5.759707 4.465718 3.810230 3.810230 18 H 5.586233 6.323238 5.328282 5.394461 5.394461 19 H 2.725704 3.973455 4.689129 5.105030 4.415165 20 O 4.258212 4.492081 3.303729 3.966073 4.583681 21 O 3.837363 5.087971 4.751147 4.583681 3.966073 22 H 3.277496 4.823067 4.195280 2.888354 1.769043 23 H 3.755737 4.198345 2.467840 1.769043 2.888354 11 12 13 14 15 11 H 0.000000 12 H 2.500602 0.000000 13 C 4.056319 3.921445 0.000000 14 C 4.429836 5.439840 2.288190 0.000000 15 C 3.119171 3.476366 1.345218 2.288190 0.000000 16 H 4.689128 3.973454 1.068048 3.258813 2.245670 17 H 4.465718 5.759707 3.046143 1.096462 3.046143 18 H 5.328282 6.323238 2.943762 1.098502 2.943762 19 H 2.736235 2.947547 2.245670 3.258813 1.068048 20 O 4.751147 5.087971 1.407073 1.456898 2.262148 21 O 3.303730 4.492082 2.262148 1.456898 1.407073 22 H 2.467840 4.198345 3.353434 2.684461 2.854481 23 H 4.195280 4.823067 2.854481 2.684461 3.353434 16 17 18 19 20 16 H 0.000000 17 H 3.960015 0.000000 18 H 3.836184 1.862617 0.000000 19 H 2.900873 3.960015 3.836184 0.000000 20 O 2.069214 2.084120 2.082954 3.323758 0.000000 21 O 3.323758 2.084120 2.082954 2.069214 2.332304 22 H 4.205584 2.255036 3.689630 3.317751 3.259182 23 H 3.317751 2.255036 3.689629 4.205584 2.291718 21 22 23 21 O 0.000000 22 H 2.291718 0.000000 23 H 3.259182 2.302571 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939720 0.9960213 0.9444756 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3585322530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.476308846041E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000986324 0.000078973 0.000128863 2 6 0.006579445 0.000488535 0.003560419 3 6 0.002288707 0.000021529 0.001109731 4 6 0.002288706 -0.000021559 0.001109731 5 6 0.006579446 -0.000488629 0.003560407 6 6 0.000986323 -0.000078977 0.000128861 7 1 -0.000012268 -0.000007505 -0.000055586 8 1 0.001015917 0.000048655 0.000583177 9 1 -0.000252562 0.000010909 0.000306423 10 1 -0.000252562 -0.000010917 0.000306423 11 1 0.001015917 -0.000048670 0.000583176 12 1 -0.000012268 0.000007507 -0.000055586 13 6 -0.005783128 -0.000024639 -0.003832235 14 6 -0.001671483 -0.000000004 0.000327022 15 6 -0.005783128 0.000024740 -0.003832235 16 1 -0.000443658 -0.000000569 -0.000283665 17 1 0.000042915 0.000000000 -0.000006595 18 1 -0.000191086 -0.000000003 0.000207863 19 1 -0.000443658 0.000000577 -0.000283665 20 8 -0.003613719 -0.000099223 -0.001391388 21 8 -0.003613716 0.000099260 -0.001391383 22 1 0.000144769 0.000048426 -0.000389879 23 1 0.000144769 -0.000048416 -0.000389880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579446 RMS 0.001943295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885300 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38040 # 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 2.057521 0.730514 -0.672732 2 6 0 1.392709 1.417391 0.271059 3 6 0 0.767333 0.771364 1.471677 4 6 0 0.767333 -0.771403 1.471657 5 6 0 1.392709 -1.417398 0.271023 6 6 0 2.057521 -0.730496 -0.672751 7 1 0 2.569999 1.223694 -1.494785 8 1 0 1.297720 2.501832 0.236100 9 1 0 1.312997 1.132574 2.370031 10 1 0 1.312997 -1.132636 2.370002 11 1 0 1.297719 -2.501838 0.236035 12 1 0 2.569999 -1.223655 -1.494817 13 6 0 -0.859419 0.672552 -1.170655 14 6 0 -2.386684 -0.000005 0.395133 15 6 0 -0.859419 -0.672522 -1.170672 16 1 0 -0.372850 1.450396 -1.717369 17 1 0 -2.208959 -0.000019 1.477101 18 1 0 -3.438382 0.000000 0.077851 19 1 0 -0.372851 -1.450352 -1.717406 20 8 0 -1.732032 1.166011 -0.183213 21 8 0 -1.732033 -1.166006 -0.183244 22 1 0 -0.271501 -1.150266 1.583174 23 1 0 -0.271501 1.150225 1.583204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343323 0.000000 3 C 2.502947 1.499976 0.000000 4 C 2.918688 2.573586 1.542767 0.000000 5 C 2.438477 2.834788 2.573586 1.499976 0.000000 6 C 1.461010 2.438477 2.918688 2.502947 1.343323 7 H 1.087029 2.131135 3.500586 4.003722 3.388134 8 H 2.130925 1.089154 2.191456 3.538640 3.920536 9 H 3.158224 2.119707 1.111424 2.174846 3.303717 10 H 3.644705 3.303717 2.174846 1.111424 2.119707 11 H 3.442565 3.920536 3.538640 2.191456 1.089154 12 H 2.181108 3.388134 4.003722 3.500586 2.131135 13 C 2.959700 2.775861 3.104513 3.422446 3.393877 14 C 4.628710 4.038344 3.420787 3.420787 4.038344 15 C 3.274903 3.393877 3.422446 3.104513 2.775861 16 H 2.741569 2.659349 3.454144 4.050468 3.910900 17 H 4.833043 4.054084 3.074633 3.074634 4.054084 18 H 5.594817 5.038429 4.497309 4.497310 5.038429 19 H 3.428444 3.910901 4.050468 3.454144 2.659349 20 O 3.845777 3.167580 3.023447 3.569172 4.079747 21 O 4.265806 4.079747 3.569172 3.023447 3.167580 22 H 3.748438 3.329280 2.187298 1.111372 2.136047 23 H 3.269518 2.136047 1.111372 2.187298 3.329279 6 7 8 9 10 6 C 0.000000 7 H 2.181108 0.000000 8 H 3.442565 2.499658 0.000000 9 H 3.644705 4.065115 2.535501 0.000000 10 H 3.158224 4.697757 4.214632 2.265210 0.000000 11 H 2.130925 4.300467 5.003669 4.214632 2.535501 12 H 1.087029 2.447349 4.300467 4.697757 4.065115 13 C 3.274903 3.488513 3.158872 4.179410 4.529276 14 C 4.628710 5.444074 4.456379 4.344030 4.344030 15 C 2.959700 3.932123 4.087637 4.529276 4.179410 16 H 3.428443 2.959949 2.777114 4.432824 5.120618 17 H 4.833043 5.759168 4.482871 3.805819 3.805819 18 H 5.594817 6.330186 5.358626 5.395592 5.395593 19 H 2.741570 3.982518 4.714525 5.120619 4.432824 20 O 4.265806 4.497891 3.337610 3.973963 4.590739 21 O 3.845777 5.092964 4.775802 4.590739 3.973963 22 H 3.269518 4.814939 4.197009 2.888103 1.769192 23 H 3.748438 4.189694 2.470624 1.769192 2.888103 11 12 13 14 15 11 H 0.000000 12 H 2.499658 0.000000 13 C 4.087636 3.932122 0.000000 14 C 4.456379 5.444074 2.288354 0.000000 15 C 3.158871 3.488513 1.345073 2.288354 0.000000 16 H 4.714524 3.982517 1.068029 3.259119 2.245530 17 H 4.482871 5.759168 3.047002 1.096467 3.047002 18 H 5.358626 6.330186 2.943152 1.098515 2.943152 19 H 2.777113 2.959950 2.245530 3.259119 1.068029 20 O 4.775801 5.092964 1.407124 1.456931 2.262019 21 O 3.337610 4.497891 2.262019 1.456931 1.407124 22 H 2.470624 4.189694 3.354384 2.684873 2.856144 23 H 4.197009 4.814939 2.856144 2.684873 3.354384 16 17 18 19 20 16 H 0.000000 17 H 3.959752 0.000000 18 H 3.837180 1.862628 0.000000 19 H 2.900748 3.959752 3.837180 0.000000 20 O 2.069271 2.084161 2.083115 3.323624 0.000000 21 O 3.323624 2.084161 2.083115 2.069271 2.332017 22 H 4.203249 2.255674 3.690291 3.315744 3.258591 23 H 3.315744 2.255673 3.690291 4.203249 2.292081 21 22 23 21 O 0.000000 22 H 2.292081 0.000000 23 H 3.258591 2.300492 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891517 0.9883038 0.9385812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8544050165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.488452986748E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.001001908 0.000064467 0.000176064 2 6 0.005851352 0.000350145 0.003119840 3 6 0.002221594 0.000018843 0.001047431 4 6 0.002221593 -0.000018871 0.001047431 5 6 0.005851352 -0.000350227 0.003119832 6 6 0.001001907 -0.000064471 0.000176062 7 1 0.000000775 -0.000005241 -0.000041522 8 1 0.000895313 0.000024528 0.000508478 9 1 -0.000195590 0.000010144 0.000261238 10 1 -0.000195590 -0.000010151 0.000261238 11 1 0.000895313 -0.000024541 0.000508478 12 1 0.000000775 0.000005242 -0.000041522 13 6 -0.005128485 -0.000017518 -0.003279900 14 6 -0.001580170 -0.000000004 0.000271542 15 6 -0.005128485 0.000017604 -0.003279900 16 1 -0.000407955 -0.000000978 -0.000256609 17 1 0.000050832 0.000000000 -0.000013366 18 1 -0.000180795 -0.000000003 0.000203864 19 1 -0.000407955 0.000000985 -0.000256609 20 8 -0.003537431 -0.000073169 -0.001438276 21 8 -0.003537428 0.000073207 -0.001438272 22 1 0.000153587 0.000043272 -0.000327761 23 1 0.000153587 -0.000043264 -0.000327762 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851352 RMS 0.001750123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080901 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63809 # 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 2.060311 0.730599 -0.672284 2 6 0 1.407538 1.418172 0.278972 3 6 0 0.773242 0.771349 1.474371 4 6 0 0.773241 -0.771387 1.474351 5 6 0 1.407538 -1.418179 0.278935 6 6 0 2.060311 -0.730582 -0.672303 7 1 0 2.570303 1.223584 -1.496043 8 1 0 1.324434 2.503814 0.251250 9 1 0 1.308108 1.133179 2.378676 10 1 0 1.308108 -1.133241 2.378647 11 1 0 1.324434 -2.503821 0.251185 12 1 0 2.570303 -1.223546 -1.496074 13 6 0 -0.872431 0.672493 -1.178857 14 6 0 -2.390831 -0.000005 0.395803 15 6 0 -0.872432 -0.672462 -1.178874 16 1 0 -0.385222 1.450317 -1.725008 17 1 0 -2.207207 -0.000019 1.476801 18 1 0 -3.444247 -0.000001 0.084254 19 1 0 -0.385223 -1.450272 -1.725045 20 8 0 -1.739103 1.165899 -0.186139 21 8 0 -1.739104 -1.165893 -0.186169 22 1 0 -0.267499 -1.149240 1.573703 23 1 0 -0.267499 1.149199 1.573733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343040 0.000000 3 C 2.503265 1.499897 0.000000 4 C 2.918999 2.573991 1.542736 0.000000 5 C 2.438889 2.836351 2.573991 1.499897 0.000000 6 C 1.461182 2.438889 2.918999 2.503265 1.343040 7 H 1.087062 2.130860 3.501043 4.004070 3.388434 8 H 2.130427 1.089172 2.191181 3.539313 3.922971 9 H 3.168003 2.121289 1.111203 2.175146 3.305787 10 H 3.653477 3.305787 2.175146 1.111203 2.121289 11 H 3.443223 3.922971 3.539313 2.191181 1.089172 12 H 2.181148 3.388434 4.004070 3.501043 2.130860 13 C 2.976738 2.807056 3.123720 3.439846 3.419697 14 C 4.635435 4.056166 3.430693 3.430693 4.056166 15 C 3.290318 3.419697 3.439846 3.123720 2.807056 16 H 2.758052 2.689044 3.469735 4.063730 3.931672 17 H 4.833641 4.063550 3.078650 3.078650 4.063550 18 H 5.604131 5.058552 4.507174 4.507174 5.058552 19 H 3.441677 3.931672 4.063730 3.469735 2.689044 20 O 3.855045 3.190819 3.037242 3.580807 4.098183 21 O 4.274172 4.098183 3.580807 3.037242 3.190819 22 H 3.741250 3.327714 2.186703 1.111658 2.134127 23 H 3.261674 2.134127 1.111658 2.186703 3.327714 6 7 8 9 10 6 C 0.000000 7 H 2.181148 0.000000 8 H 3.443223 2.498842 0.000000 9 H 3.653477 4.076120 2.530781 0.000000 10 H 3.168003 4.707545 4.213580 2.266420 0.000000 11 H 2.130427 4.300993 5.007635 4.213580 2.530781 12 H 1.087062 2.447130 4.300993 4.707545 4.076120 13 C 3.290318 3.500962 3.197681 4.197979 4.546566 14 C 4.635435 5.448771 4.482544 4.347188 4.347188 15 C 2.976738 3.943097 4.118277 4.546566 4.197979 16 H 3.441677 2.973040 2.817512 4.450637 5.136353 17 H 4.833641 5.758438 4.499294 3.801968 3.801968 18 H 5.604131 6.337927 5.388627 5.397532 5.397532 19 H 2.758053 3.992128 4.739564 5.136353 4.450637 20 O 4.274172 4.504460 3.371437 3.983070 4.598877 21 O 3.855045 5.098663 4.800349 4.598877 3.983070 22 H 3.261674 4.806949 4.198564 2.887898 1.769386 23 H 3.741250 4.181169 2.473498 1.769386 2.887898 11 12 13 14 15 11 H 0.000000 12 H 2.498842 0.000000 13 C 4.118277 3.943097 0.000000 14 C 4.482544 5.448771 2.288524 0.000000 15 C 3.197680 3.500962 1.344955 2.288524 0.000000 16 H 4.739564 3.992127 1.068019 3.259407 2.245401 17 H 4.499294 5.758438 3.047362 1.096483 3.047362 18 H 5.388627 6.337927 2.943116 1.098521 2.943116 19 H 2.817512 2.973040 2.245401 3.259407 1.068019 20 O 4.800349 5.098662 1.407145 1.456961 2.261905 21 O 3.371437 4.504461 2.261905 1.456961 1.407145 22 H 2.473498 4.181169 3.355777 2.686397 2.858311 23 H 4.198564 4.806948 2.858311 2.686397 3.355777 16 17 18 19 20 16 H 0.000000 17 H 3.959126 0.000000 18 H 3.838552 1.862648 0.000000 19 H 2.900589 3.959126 3.838552 0.000000 20 O 2.069301 2.084191 2.083254 3.323488 0.000000 21 O 3.323488 2.084191 2.083254 2.069301 2.331792 22 H 4.201553 2.256672 3.692010 3.314547 3.259222 23 H 3.314547 2.256672 3.692010 4.201553 2.294133 21 22 23 21 O 0.000000 22 H 2.294133 0.000000 23 H 3.259222 2.298439 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846202 0.9804380 0.9325027 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3442552921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.499314746987E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.001021714 0.000053264 0.000222466 2 6 0.005177514 0.000245909 0.002712969 3 6 0.002144140 0.000017004 0.000980423 4 6 0.002144140 -0.000017030 0.000980422 5 6 0.005177514 -0.000245981 0.002712963 6 6 0.001021713 -0.000053269 0.000222465 7 1 0.000013127 -0.000003769 -0.000029048 8 1 0.000781202 0.000006838 0.000437991 9 1 -0.000144035 0.000009187 0.000221393 10 1 -0.000144036 -0.000009193 0.000221393 11 1 0.000781202 -0.000006850 0.000437990 12 1 0.000013127 0.000003770 -0.000029048 13 6 -0.004537452 -0.000012464 -0.002795022 14 6 -0.001493426 -0.000000003 0.000222393 15 6 -0.004537452 0.000012538 -0.002795022 16 1 -0.000371244 -0.000001163 -0.000228544 17 1 0.000055383 0.000000000 -0.000019476 18 1 -0.000169857 -0.000000003 0.000197664 19 1 -0.000371244 0.000001169 -0.000228544 20 8 -0.003439331 -0.000050600 -0.001452126 21 8 -0.003439328 0.000050638 -0.001452123 22 1 0.000158314 0.000038501 -0.000270790 23 1 0.000158314 -0.000038494 -0.000270791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177514 RMS 0.001574819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213231 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89578 # 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 2.063497 0.730667 -0.671645 2 6 0 1.422194 1.418778 0.286657 3 6 0 0.779609 0.771333 1.477187 4 6 0 0.779609 -0.771371 1.477167 5 6 0 1.422193 -1.418786 0.286620 6 6 0 2.063497 -0.730650 -0.671664 7 1 0 2.571077 1.223501 -1.497020 8 1 0 1.350422 2.505393 0.265794 9 1 0 1.304310 1.133785 2.386922 10 1 0 1.304310 -1.133847 2.386892 11 1 0 1.350422 -2.505400 0.265729 12 1 0 2.571077 -1.223463 -1.497051 13 6 0 -0.885316 0.672444 -1.186670 14 6 0 -2.395220 -0.000005 0.396411 15 6 0 -0.885317 -0.672413 -1.186687 16 1 0 -0.397771 1.450227 -1.732570 17 1 0 -2.205133 -0.000019 1.476318 18 1 0 -3.450472 -0.000001 0.091150 19 1 0 -0.397771 -1.450183 -1.732608 20 8 0 -1.746774 1.165819 -0.189415 21 8 0 -1.746774 -1.165813 -0.189445 22 1 0 -0.262814 -1.148226 1.565015 23 1 0 -0.262814 1.148185 1.565045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342799 0.000000 3 C 2.503497 1.499820 0.000000 4 C 2.919226 2.574293 1.542704 0.000000 5 C 2.439199 2.837564 2.574293 1.499820 0.000000 6 C 1.461318 2.439199 2.919226 2.503497 1.342799 7 H 1.087091 2.130626 3.501388 4.004330 3.388655 8 H 2.130005 1.089183 2.190951 3.539836 3.924890 9 H 3.177058 2.122788 1.110990 2.175450 3.307685 10 H 3.661615 3.307685 2.175450 1.110990 2.122788 11 H 3.443731 3.924890 3.539836 2.190951 1.089183 12 H 2.181183 3.388655 4.004330 3.501388 2.130626 13 C 2.994018 2.837659 3.142911 3.457254 3.445058 14 C 4.642713 4.074020 3.441305 3.441305 4.074020 15 C 3.305966 3.445058 3.457254 3.142911 2.837659 16 H 2.775098 2.718554 3.485637 4.077271 3.952295 17 H 4.834133 4.072563 3.082802 3.082802 4.072563 18 H 5.614231 5.078782 4.517703 4.517703 5.078782 19 H 3.455372 3.952295 4.077271 3.485637 2.718554 20 O 3.865238 3.214496 3.052178 3.593440 4.116933 21 O 4.283378 4.116934 3.593440 3.052179 3.214497 22 H 3.734249 3.326103 2.186107 1.111928 2.132310 23 H 3.254048 2.132310 1.111928 2.186107 3.326103 6 7 8 9 10 6 C 0.000000 7 H 2.181183 0.000000 8 H 3.443731 2.498151 0.000000 9 H 3.661616 4.086288 2.526384 0.000000 10 H 3.177058 4.716626 4.212511 2.267632 0.000000 11 H 2.130005 4.301394 5.010793 4.212511 2.526384 12 H 1.087091 2.446964 4.301394 4.716626 4.086288 13 C 3.305965 3.513778 3.235411 4.216379 4.563715 14 C 4.642713 5.454004 4.508205 4.351337 4.351337 15 C 2.994018 3.954423 4.148094 4.563715 4.216379 16 H 3.455371 2.986795 2.857099 4.468493 5.152134 17 H 4.834134 5.757596 4.514911 3.798802 3.798802 18 H 5.614231 6.346518 5.418125 5.400369 5.400369 19 H 2.775099 4.002268 4.764071 5.152135 4.468493 20 O 4.283378 4.511872 3.405040 3.993451 4.608138 21 O 3.865239 5.105136 4.824689 4.608138 3.993451 22 H 3.254048 4.799176 4.199933 2.887729 1.769623 23 H 3.734249 4.172871 2.476408 1.769623 2.887729 11 12 13 14 15 11 H 0.000000 12 H 2.498151 0.000000 13 C 4.148094 3.954422 0.000000 14 C 4.508205 5.454004 2.288699 0.000000 15 C 3.235410 3.513778 1.344857 2.288699 0.000000 16 H 4.764070 4.002267 1.068014 3.259684 2.245282 17 H 4.514912 5.757596 3.047232 1.096509 3.047232 18 H 5.418125 6.346518 2.943642 1.098518 2.943642 19 H 2.857099 2.986796 2.245282 3.259684 1.068014 20 O 4.824689 5.105136 1.407140 1.456990 2.261804 21 O 3.405040 4.511873 2.261804 1.456990 1.407140 22 H 2.476408 4.172871 3.357695 2.689089 2.861079 23 H 4.199933 4.799176 2.861079 2.689089 3.357695 16 17 18 19 20 16 H 0.000000 17 H 3.958122 0.000000 18 H 3.840326 1.862675 0.000000 19 H 2.900410 3.958122 3.840326 0.000000 20 O 2.069305 2.084211 2.083372 3.323359 0.000000 21 O 3.323359 2.084211 2.083372 2.069305 2.331632 22 H 4.200505 2.258063 3.694843 3.314168 3.261129 23 H 3.314168 2.258062 3.694842 4.200505 2.297951 21 22 23 21 O 0.000000 22 H 2.297951 0.000000 23 H 3.261129 2.296410 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803810 0.9724286 0.9262329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8278098577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.509010867177E-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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-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 0.001044140 0.000044177 0.000264877 2 6 0.004557041 0.000168937 0.002339880 3 6 0.002055645 0.000015505 0.000909809 4 6 0.002055644 -0.000015529 0.000909809 5 6 0.004557041 -0.000168998 0.002339876 6 6 0.001044139 -0.000044184 0.000264876 7 1 0.000024995 -0.000002820 -0.000017983 8 1 0.000674813 -0.000005183 0.000372572 9 1 -0.000098345 0.000008167 0.000186583 10 1 -0.000098346 -0.000008172 0.000186583 11 1 0.000674813 0.000005173 0.000372572 12 1 0.000024995 0.000002821 -0.000017983 13 6 -0.004006377 -0.000008843 -0.002371365 14 6 -0.001411450 -0.000000002 0.000178642 15 6 -0.004006377 0.000008906 -0.002371365 16 1 -0.000334778 -0.000001199 -0.000200671 17 1 0.000056676 0.000000000 -0.000024900 18 1 -0.000158427 -0.000000003 0.000189263 19 1 -0.000334778 0.000001204 -0.000200671 20 8 -0.003319786 -0.000032228 -0.001435905 21 8 -0.003319783 0.000032265 -0.001435903 22 1 0.000159253 0.000034022 -0.000219299 23 1 0.000159253 -0.000034016 -0.000219300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557041 RMS 0.001415808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267433 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15346 # 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 2.067145 0.730721 -0.670787 2 6 0 1.436625 1.419239 0.294069 3 6 0 0.786435 0.771318 1.480109 4 6 0 0.786434 -0.771357 1.480089 5 6 0 1.436625 -1.419247 0.294032 6 6 0 2.067144 -0.730704 -0.670806 7 1 0 2.572410 1.223436 -1.497684 8 1 0 1.375495 2.506614 0.279606 9 1 0 1.301685 1.134379 2.394743 10 1 0 1.301685 -1.134442 2.394713 11 1 0 1.375495 -2.506621 0.279540 12 1 0 2.572410 -1.223397 -1.497716 13 6 0 -0.898073 0.672404 -1.194092 14 6 0 -2.399873 -0.000005 0.396952 15 6 0 -0.898073 -0.672373 -1.194109 16 1 0 -0.410412 1.450133 -1.739967 17 1 0 -2.202805 -0.000019 1.475641 18 1 0 -3.457057 -0.000001 0.098491 19 1 0 -0.410412 -1.450088 -1.740005 20 8 0 -1.755047 1.165770 -0.193019 21 8 0 -1.755047 -1.165764 -0.193049 22 1 0 -0.257462 -1.147224 1.557197 23 1 0 -0.257462 1.147184 1.557227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342594 0.000000 3 C 2.503641 1.499747 0.000000 4 C 2.919371 2.574510 1.542675 0.000000 5 C 2.439425 2.838487 2.574510 1.499747 0.000000 6 C 1.461426 2.439425 2.919371 2.503641 1.342594 7 H 1.087115 2.130428 3.501624 4.004502 3.388809 8 H 2.129652 1.089187 2.190765 3.540232 3.926363 9 H 3.185332 2.124191 1.110788 2.175754 3.309411 10 H 3.669067 3.309411 2.175754 1.110788 2.124191 11 H 3.444109 3.926363 3.540232 2.190765 1.089187 12 H 2.181211 3.388809 4.004502 3.501624 2.130428 13 C 3.011604 2.867612 3.162072 3.474658 3.469917 14 C 4.650621 4.091889 3.452640 3.452640 4.091889 15 C 3.321905 3.469918 3.474659 3.162072 2.867611 16 H 2.792666 2.747690 3.501731 4.090993 3.972661 17 H 4.834625 4.081159 3.087156 3.087156 4.081159 18 H 5.625171 5.099080 4.528909 4.528910 5.099080 19 H 3.469502 3.972662 4.090993 3.501731 2.747690 20 O 3.876426 3.238560 3.068237 3.607059 4.135976 21 O 4.293488 4.135976 3.607059 3.068237 3.238560 22 H 3.727518 3.324479 2.185514 1.112179 2.130614 23 H 3.246734 2.130614 1.112179 2.185514 3.324479 6 7 8 9 10 6 C 0.000000 7 H 2.181211 0.000000 8 H 3.444109 2.497581 0.000000 9 H 3.669067 4.095566 2.522356 0.000000 10 H 3.185332 4.724943 4.211462 2.268821 0.000000 11 H 2.129652 4.301681 5.013235 4.211462 2.522356 12 H 1.087115 2.446832 4.301681 4.724943 4.095566 13 C 3.321905 3.527046 3.271883 4.234629 4.580736 14 C 4.650621 5.459858 4.533245 4.356550 4.356550 15 C 3.011605 3.966169 4.176949 4.580736 4.234629 16 H 3.469502 3.001220 2.895564 4.486291 5.167870 17 H 4.834626 5.756751 4.529673 3.796453 3.796453 18 H 5.625171 6.356024 5.446970 5.404185 5.404185 19 H 2.792667 4.012939 4.787879 5.167871 4.486291 20 O 4.293488 4.520217 3.438245 4.005135 4.618543 21 O 3.876426 5.112459 4.848717 4.618543 4.005135 22 H 3.246734 4.791712 4.201110 2.887583 1.769897 23 H 3.727518 4.164910 2.479297 1.769897 2.887583 11 12 13 14 15 11 H 0.000000 12 H 2.497581 0.000000 13 C 4.176949 3.966169 0.000000 14 C 4.533245 5.459858 2.288877 0.000000 15 C 3.271883 3.527046 1.344777 2.288877 0.000000 16 H 4.787878 4.012938 1.068015 3.259951 2.245174 17 H 4.529673 5.756751 3.046630 1.096543 3.046630 18 H 5.446970 6.356024 2.944707 1.098506 2.944707 19 H 2.895564 3.001220 2.245174 3.259951 1.068015 20 O 4.848717 5.112459 1.407111 1.457017 2.261715 21 O 3.438245 4.520217 2.261715 1.457017 1.407111 22 H 2.479297 4.164910 3.360211 2.692992 2.864534 23 H 4.201110 4.791712 2.864534 2.692992 3.360212 16 17 18 19 20 16 H 0.000000 17 H 3.956735 0.000000 18 H 3.842508 1.862711 0.000000 19 H 2.900221 3.956735 3.842508 0.000000 20 O 2.069289 2.084221 2.083468 3.323239 0.000000 21 O 3.323239 2.084221 2.083468 2.069289 2.331534 22 H 4.200114 2.259887 3.698831 3.314614 3.264347 23 H 3.314614 2.259887 3.698831 4.200114 2.303577 21 22 23 21 O 0.000000 22 H 2.303577 0.000000 23 H 3.264347 2.294408 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764391 0.9642834 0.9197686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3049905250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.517651713575E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.001067076 0.000036418 0.000300835 2 6 0.003989250 0.000113299 0.002000605 3 6 0.001955968 0.000014041 0.000836436 4 6 0.001955968 -0.000014063 0.000836435 5 6 0.003989251 -0.000113351 0.002000602 6 6 0.001067076 -0.000036426 0.000300835 7 1 0.000036365 -0.000002195 -0.000008257 8 1 0.000577024 -0.000012426 0.000312832 9 1 -0.000058818 0.000007151 0.000156423 10 1 -0.000058818 -0.000007155 0.000156422 11 1 0.000577024 0.000012418 0.000312832 12 1 0.000036365 0.000002195 -0.000008257 13 6 -0.003531050 -0.000006239 -0.002002602 14 6 -0.001334318 -0.000000002 0.000139395 15 6 -0.003531050 0.000006292 -0.002002602 16 1 -0.000299499 -0.000001135 -0.000173863 17 1 0.000054923 0.000000000 -0.000029583 18 1 -0.000146710 -0.000000002 0.000178738 19 1 -0.000299499 0.000001139 -0.000173863 20 8 -0.003180078 -0.000018141 -0.001393137 21 8 -0.003180076 0.000018177 -0.001393135 22 1 0.000156814 0.000029765 -0.000173544 23 1 0.000156814 -0.000029760 -0.000173545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989251 RMS 0.001271571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234254 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41114 # 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 2.071319 0.730764 -0.669690 2 6 0 1.450781 1.419582 0.301162 3 6 0 0.793702 0.771306 1.483117 4 6 0 0.793702 -0.771345 1.483097 5 6 0 1.450781 -1.419590 0.301126 6 6 0 2.071319 -0.730747 -0.669709 7 1 0 2.574402 1.223381 -1.498003 8 1 0 1.399480 2.507525 0.292568 9 1 0 1.300294 1.134952 2.402116 10 1 0 1.300294 -1.135014 2.402087 11 1 0 1.399479 -2.507533 0.292503 12 1 0 2.574402 -1.223342 -1.498035 13 6 0 -0.910698 0.672371 -1.201118 14 6 0 -2.404816 -0.000005 0.397416 15 6 0 -0.910699 -0.672340 -1.201135 16 1 0 -0.423070 1.450038 -1.747119 17 1 0 -2.200320 -0.000019 1.474764 18 1 0 -3.463999 -0.000001 0.106203 19 1 0 -0.423071 -1.449993 -1.747156 20 8 0 -1.763914 1.165749 -0.196917 21 8 0 -1.763914 -1.165744 -0.196947 22 1 0 -0.251473 -1.146240 1.550318 23 1 0 -0.251473 1.146200 1.550348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.503702 1.499677 0.000000 4 C 2.919439 2.574662 1.542652 0.000000 5 C 2.439585 2.839173 2.574662 1.499677 0.000000 6 C 1.461511 2.439585 2.919439 2.503702 1.342420 7 H 1.087137 2.130262 3.501762 4.004595 3.388906 8 H 2.129364 1.089186 2.190623 3.540525 3.927460 9 H 3.192779 2.125481 1.110600 2.176051 3.310966 10 H 3.675788 3.310966 2.176051 1.110600 2.125481 11 H 3.444380 3.927460 3.540525 2.190623 1.089186 12 H 2.181233 3.388906 4.004595 3.501762 2.130262 13 C 3.029563 2.896853 3.181176 3.492034 3.494227 14 C 4.659241 4.109760 3.464706 3.464706 4.109760 15 C 3.338198 3.494227 3.492034 3.181176 2.896853 16 H 2.810727 2.776275 3.517902 4.104798 3.992667 17 H 4.835248 4.089395 3.091792 3.091792 4.089395 18 H 5.637001 5.119404 4.540796 4.540796 5.119404 19 H 3.484051 3.992667 4.104798 3.517902 2.776275 20 O 3.888667 3.262940 3.085368 3.621626 4.155272 21 O 4.304560 4.155272 3.621626 3.085368 3.262940 22 H 3.721148 3.322876 2.184924 1.112410 2.129054 23 H 3.239833 2.129054 1.112410 2.184924 3.322876 6 7 8 9 10 6 C 0.000000 7 H 2.181233 0.000000 8 H 3.444380 2.497121 0.000000 9 H 3.675788 4.103913 2.518728 0.000000 10 H 3.192779 4.732449 4.210463 2.269966 0.000000 11 H 2.129364 4.301869 5.015059 4.210463 2.518728 12 H 1.087137 2.446723 4.301869 4.732449 4.103913 13 C 3.338197 3.540858 3.306934 4.252736 4.597631 14 C 4.659241 5.466434 4.557561 4.362888 4.362888 15 C 3.029563 3.978418 4.204714 4.597631 4.252736 16 H 3.484051 3.016334 2.932625 4.503933 5.183472 17 H 4.835248 5.756042 4.543558 3.795054 3.795054 18 H 5.637001 6.366509 5.475020 5.409050 5.409050 19 H 2.810727 4.024158 4.810833 5.183472 4.503933 20 O 4.304560 4.529584 3.470881 4.018120 4.630086 21 O 3.888668 5.120708 4.872329 4.630086 4.018120 22 H 3.239833 4.784656 4.202093 2.887452 1.770202 23 H 3.721148 4.157399 2.482108 1.770202 2.887452 11 12 13 14 15 11 H 0.000000 12 H 2.497121 0.000000 13 C 4.204713 3.978418 0.000000 14 C 4.557562 5.466434 2.289058 0.000000 15 C 3.306934 3.540858 1.344711 2.289058 0.000000 16 H 4.810833 4.024157 1.068019 3.260210 2.245076 17 H 4.543558 5.756042 3.045583 1.096585 3.045583 18 H 5.475020 6.366509 2.946272 1.098487 2.946272 19 H 2.932625 3.016334 2.245076 3.260210 1.068019 20 O 4.872329 5.120707 1.407060 1.457041 2.261637 21 O 3.470881 4.529584 2.261637 1.457041 1.407060 22 H 2.482108 4.157399 3.363380 2.698134 2.868738 23 H 4.202093 4.784656 2.868738 2.698134 3.363380 16 17 18 19 20 16 H 0.000000 17 H 3.954973 0.000000 18 H 3.845083 1.862752 0.000000 19 H 2.900031 3.954973 3.845083 0.000000 20 O 2.069253 2.084222 2.083542 3.323132 0.000000 21 O 3.323132 2.084222 2.083542 2.069253 2.331493 22 H 4.200381 2.262197 3.704006 3.315878 3.268884 23 H 3.315879 2.262197 3.704006 4.200381 2.311016 21 22 23 21 O 0.000000 22 H 2.311016 0.000000 23 H 3.268884 2.292441 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728014 0.9560134 0.9131105 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7759659790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000356 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525340722983E-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=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 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 0.001088044 0.000029508 0.000328683 2 6 0.003473576 0.000074075 0.001695009 3 6 0.001845664 0.000012447 0.000761000 4 6 0.001845664 -0.000012467 0.000760999 5 6 0.003473576 -0.000074120 0.001695007 6 6 0.001088044 -0.000029516 0.000328682 7 1 0.000047078 -0.000001760 0.000000143 8 1 0.000488434 -0.000015840 0.000259167 9 1 -0.000025613 0.000006181 0.000130477 10 1 -0.000025613 -0.000006184 0.000130476 11 1 0.000488434 0.000015833 0.000259167 12 1 0.000047078 0.000001760 0.000000143 13 6 -0.003106973 -0.000004347 -0.001682571 14 6 -0.001262038 -0.000000001 0.000103864 15 6 -0.003106973 0.000004392 -0.001682571 16 1 -0.000266076 -0.000001013 -0.000148731 17 1 0.000050439 0.000000000 -0.000033444 18 1 -0.000134967 -0.000000002 0.000166251 19 1 -0.000266076 0.000001017 -0.000148731 20 8 -0.003022346 -0.000008031 -0.001327813 21 8 -0.003022344 0.000008066 -0.001327811 22 1 0.000151494 0.000025700 -0.000133698 23 1 0.000151494 -0.000025696 -0.000133698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473576 RMS 0.001140705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113092 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66881 # 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 2.076085 0.730798 -0.668339 2 6 0 1.464615 1.419831 0.307896 3 6 0 0.801383 0.771298 1.486183 4 6 0 0.801383 -0.771336 1.486163 5 6 0 1.464615 -1.419839 0.307859 6 6 0 2.076085 -0.730780 -0.668358 7 1 0 2.577157 1.223333 -1.497943 8 1 0 1.422226 2.508180 0.304585 9 1 0 1.300163 1.135492 2.409022 10 1 0 1.300163 -1.135555 2.408993 11 1 0 1.422225 -2.508188 0.304519 12 1 0 2.577157 -1.223294 -1.497975 13 6 0 -0.923191 0.672344 -1.207741 14 6 0 -2.410077 -0.000005 0.397790 15 6 0 -0.923191 -0.672313 -1.207758 16 1 0 -0.435679 1.449945 -1.753952 17 1 0 -2.197800 -0.000019 1.473682 18 1 0 -3.471295 -0.000001 0.114185 19 1 0 -0.435680 -1.449900 -1.753990 20 8 0 -1.773353 1.165753 -0.201065 21 8 0 -1.773354 -1.165747 -0.201095 22 1 0 -0.244892 -1.145280 1.544422 23 1 0 -0.244892 1.145240 1.544452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.503691 1.499611 0.000000 4 C 2.919443 2.574763 1.542634 0.000000 5 C 2.439692 2.839670 2.574763 1.499611 0.000000 6 C 1.461578 2.439692 2.919443 2.503691 1.342273 7 H 1.087156 2.130121 3.501816 4.004618 3.388957 8 H 2.129132 1.089179 2.190521 3.540735 3.928250 9 H 3.199372 2.126647 1.110429 2.176338 3.312348 10 H 3.681752 3.312348 2.176338 1.110429 2.126647 11 H 3.444563 3.928250 3.540735 2.190521 1.089179 12 H 2.181248 3.388957 4.004618 3.501816 2.130121 13 C 3.047955 2.925322 3.200183 3.509342 3.517938 14 C 4.668656 4.127621 3.477496 3.477496 4.127621 15 C 3.354900 3.517938 3.509342 3.200183 2.925322 16 H 2.829257 2.804148 3.534029 4.118587 4.012212 17 H 4.836160 4.097355 3.096802 3.096802 4.097355 18 H 5.649764 5.139713 4.553356 4.553356 5.139713 19 H 3.499006 4.012212 4.118587 3.534029 2.804148 20 O 3.902014 3.287558 3.103493 3.637075 4.174773 21 O 4.316640 4.174773 3.637076 3.103493 3.287558 22 H 3.715227 3.321326 2.184343 1.112618 2.127648 23 H 3.233441 2.127648 1.112618 2.184343 3.321326 6 7 8 9 10 6 C 0.000000 7 H 2.181248 0.000000 8 H 3.444563 2.496759 0.000000 9 H 3.681752 4.111303 2.515517 0.000000 10 H 3.199372 4.739116 4.209542 2.271048 0.000000 11 H 2.129132 4.301975 5.016369 4.209542 2.515518 12 H 1.087156 2.446627 4.301975 4.739116 4.111303 13 C 3.354899 3.555312 3.340420 4.270689 4.614386 14 C 4.668656 5.473835 4.581072 4.370387 4.370388 15 C 3.047955 3.991255 4.231276 4.614386 4.270689 16 H 3.499006 3.032174 2.968038 4.521326 5.198853 17 H 4.836160 5.755638 4.556582 3.794732 3.794732 18 H 5.649764 6.378031 5.502160 5.415019 5.415019 19 H 2.829257 4.035954 4.832798 5.198853 4.521326 20 O 4.316640 4.540061 3.502787 4.032366 4.642728 21 O 3.902014 5.129958 4.895425 4.642728 4.032366 22 H 3.233441 4.778104 4.202886 2.887326 1.770528 23 H 3.715227 4.150449 2.484785 1.770528 2.887326 11 12 13 14 15 11 H 0.000000 12 H 2.496759 0.000000 13 C 4.231276 3.991255 0.000000 14 C 4.581072 5.473835 2.289238 0.000000 15 C 3.340419 3.555312 1.344657 2.289238 0.000000 16 H 4.832798 4.035953 1.068025 3.260459 2.244989 17 H 4.556582 5.755638 3.044130 1.096633 3.044130 18 H 5.502160 6.378031 2.948282 1.098460 2.948282 19 H 2.968038 3.032174 2.244989 3.260459 1.068025 20 O 4.895425 5.129957 1.406991 1.457064 2.261568 21 O 3.502788 4.540061 2.261568 1.457064 1.406991 22 H 2.484785 4.150449 3.367232 2.704523 2.873723 23 H 4.202886 4.778104 2.873723 2.704523 3.367232 16 17 18 19 20 16 H 0.000000 17 H 3.952858 0.000000 18 H 3.848018 1.862799 0.000000 19 H 2.899845 3.952858 3.848018 0.000000 20 O 2.069202 2.084216 2.083595 3.323038 0.000000 21 O 3.323038 2.084216 2.083595 2.069202 2.331500 22 H 4.201294 2.265056 3.710380 3.317939 3.274720 23 H 3.317939 2.265056 3.710380 4.201294 2.320225 21 22 23 21 O 0.000000 22 H 2.320225 0.000000 23 H 3.274720 2.290521 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694763 0.9476336 0.9062643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2411925561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.532174120260E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104426 0.000023221 0.000347563 2 6 0.003009432 0.000047241 0.001422700 3 6 0.001725975 0.000010712 0.000684182 4 6 0.001725975 -0.000010731 0.000684181 5 6 0.003009432 -0.000047279 0.001422699 6 6 0.001104426 -0.000023230 0.000347562 7 1 0.000056886 -0.000001435 0.000007212 8 1 0.000409398 -0.000016391 0.000211767 9 1 0.000001259 0.000005273 0.000108276 10 1 0.000001259 -0.000005276 0.000108276 11 1 0.000409398 0.000016386 0.000211768 12 1 0.000056886 0.000001435 0.000007212 13 6 -0.002729562 -0.000002957 -0.001405481 14 6 -0.001194587 -0.000000001 0.000071434 15 6 -0.002729561 0.000002995 -0.001405481 16 1 -0.000234949 -0.000000863 -0.000125645 17 1 0.000043619 0.000000000 -0.000036379 18 1 -0.000123493 -0.000000002 0.000152054 19 1 -0.000234949 0.000000866 -0.000125645 20 8 -0.002849492 -0.000001360 -0.001244276 21 8 -0.002849491 0.000001392 -0.001244276 22 1 0.000143856 0.000021831 -0.000099851 23 1 0.000143856 -0.000021829 -0.000099852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009432 RMS 0.001021959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916548 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92648 # 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 2.081503 0.730824 -0.666727 2 6 0 1.478086 1.420007 0.314230 3 6 0 0.809435 0.771292 1.489271 4 6 0 0.809434 -0.771331 1.489251 5 6 0 1.478086 -1.420015 0.314193 6 6 0 2.081503 -0.730806 -0.666746 7 1 0 2.580777 1.223290 -1.497479 8 1 0 1.443618 2.508630 0.315579 9 1 0 1.301281 1.135992 2.415443 10 1 0 1.301281 -1.136055 2.415413 11 1 0 1.443618 -2.508638 0.315514 12 1 0 2.580777 -1.223251 -1.497511 13 6 0 -0.935546 0.672322 -1.213951 14 6 0 -2.415686 -0.000005 0.398060 15 6 0 -0.935546 -0.672291 -1.213968 16 1 0 -0.448182 1.449856 -1.760406 17 1 0 -2.195395 -0.000019 1.472393 18 1 0 -3.478937 -0.000001 0.122308 19 1 0 -0.448183 -1.449811 -1.760443 20 8 0 -1.783333 1.165776 -0.205412 21 8 0 -1.783334 -1.165770 -0.205442 22 1 0 -0.237779 -1.144353 1.539518 23 1 0 -0.237779 1.144313 1.539548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.503622 1.499550 0.000000 4 C 2.919395 2.574827 1.542622 0.000000 5 C 2.439759 2.840022 2.574827 1.499550 0.000000 6 C 1.461630 2.439759 2.919395 2.503622 1.342148 7 H 1.087174 2.130003 3.501805 4.004588 3.388974 8 H 2.128948 1.089169 2.190453 3.540881 3.928797 9 H 3.205102 2.127680 1.110276 2.176608 3.313561 10 H 3.686946 3.313561 2.176608 1.110276 2.127680 11 H 3.444678 3.928797 3.540881 2.190453 1.089169 12 H 2.181258 3.388974 4.004588 3.501805 2.130003 13 C 3.066832 2.952962 3.219031 3.526527 3.541005 14 C 4.678952 4.145470 3.490995 3.490995 4.145470 15 C 3.372060 3.541005 3.526527 3.219031 2.952962 16 H 2.848236 2.831168 3.549994 4.132257 4.031207 17 H 4.837543 4.105153 3.102291 3.102291 4.105153 18 H 5.663495 5.159974 4.566576 4.566576 5.159975 19 H 3.514355 4.031208 4.132257 3.549994 2.831168 20 O 3.916498 3.312328 3.122501 3.653315 4.194420 21 O 4.329759 4.194420 3.653315 3.122501 3.312328 22 H 3.709835 3.319860 2.183776 1.112802 2.126407 23 H 3.227645 2.126407 1.112802 2.183776 3.319860 6 7 8 9 10 6 C 0.000000 7 H 2.181258 0.000000 8 H 3.444678 2.496480 0.000000 9 H 3.686946 4.117729 2.512731 0.000000 10 H 3.205102 4.744928 4.208716 2.272048 0.000000 11 H 2.128948 4.302018 5.017268 4.208716 2.512731 12 H 1.087174 2.446541 4.302018 4.744928 4.117729 13 C 3.372059 3.570501 3.372227 4.288459 4.630972 14 C 4.678952 5.482168 4.603725 4.379060 4.379060 15 C 3.066832 4.004763 4.256547 4.630972 4.288459 16 H 3.514355 3.048780 3.001604 4.538375 5.213926 17 H 4.837543 5.755732 4.568803 3.795604 3.795604 18 H 5.663495 6.390641 5.528303 5.422124 5.422124 19 H 2.848237 4.048360 4.853662 5.213926 4.538375 20 O 4.329759 4.551726 3.533823 4.047791 4.656393 21 O 3.916498 5.140275 4.917916 4.656393 4.047791 22 H 3.227645 4.772143 4.203499 2.887200 1.770866 23 H 3.709835 4.144156 2.487279 1.770866 2.887200 11 12 13 14 15 11 H 0.000000 12 H 2.496480 0.000000 13 C 4.256547 4.004763 0.000000 14 C 4.603725 5.482168 2.289414 0.000000 15 C 3.372226 3.570501 1.344612 2.289414 0.000000 16 H 4.853662 4.048359 1.068034 3.260697 2.244911 17 H 4.568803 5.755732 3.042319 1.096686 3.042319 18 H 5.528303 6.390641 2.950669 1.098427 2.950669 19 H 3.001604 3.048780 2.244911 3.260697 1.068034 20 O 4.917916 5.140275 1.406909 1.457084 2.261508 21 O 3.533823 4.551726 2.261508 1.457084 1.406909 22 H 2.487279 4.144156 3.371762 2.712146 2.879481 23 H 4.203499 4.772143 2.879481 2.712146 3.371762 16 17 18 19 20 16 H 0.000000 17 H 3.950428 0.000000 18 H 3.851256 1.862850 0.000000 19 H 2.899667 3.950428 3.851256 0.000000 20 O 2.069139 2.084203 2.083629 3.322957 0.000000 21 O 3.322957 2.084203 2.083629 2.069139 2.331546 22 H 4.202819 2.268539 3.717947 3.320741 3.281800 23 H 3.320741 2.268538 3.717947 4.202819 2.331112 21 22 23 21 O 0.000000 22 H 2.331112 0.000000 23 H 3.281800 2.288666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664743 0.9391626 0.8992400 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7014371930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.538240799212E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.001113757 0.000017532 0.000357315 2 6 0.002595960 0.000029565 0.001182942 3 6 0.001598745 0.000008907 0.000606671 4 6 0.001598744 -0.000008923 0.000606671 5 6 0.002595960 -0.000029596 0.001182941 6 6 0.001113757 -0.000017541 0.000357315 7 1 0.000065525 -0.000001163 0.000012971 8 1 0.000340053 -0.000015012 0.000170657 9 1 0.000021956 0.000004427 0.000089347 10 1 0.000021956 -0.000004430 0.000089347 11 1 0.000340053 0.000015007 0.000170657 12 1 0.000065525 0.000001162 0.000012971 13 6 -0.002394321 -0.000001932 -0.001166035 14 6 -0.001131886 -0.000000001 0.000041660 15 6 -0.002394321 0.000001964 -0.001166034 16 1 -0.000206358 -0.000000700 -0.000104792 17 1 0.000034937 0.000000000 -0.000038279 18 1 -0.000112595 -0.000000002 0.000136485 19 1 -0.000206358 0.000000703 -0.000104792 20 8 -0.002665036 0.000002533 -0.001147050 21 8 -0.002665034 -0.000002502 -0.001147049 22 1 0.000134491 0.000018214 -0.000071958 23 1 0.000134491 -0.000018212 -0.000071959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665036 RMS 0.000914233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670676 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18415 # 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 2.087621 0.730843 -0.664856 2 6 0 1.491166 1.420129 0.320134 3 6 0 0.817799 0.771289 1.492340 4 6 0 0.817799 -0.771328 1.492319 5 6 0 1.491166 -1.420137 0.320097 6 6 0 2.087621 -0.730826 -0.664875 7 1 0 2.585353 1.223250 -1.496590 8 1 0 1.463586 2.508923 0.325506 9 1 0 1.303591 1.136444 2.421364 10 1 0 1.303590 -1.136507 2.421334 11 1 0 1.463586 -2.508932 0.325441 12 1 0 2.585353 -1.223212 -1.496622 13 6 0 -0.947756 0.672304 -1.219735 14 6 0 -2.421680 -0.000005 0.398207 15 6 0 -0.947756 -0.672272 -1.219753 16 1 0 -0.460529 1.449773 -1.766423 17 1 0 -2.193281 -0.000019 1.470901 18 1 0 -3.486924 -0.000001 0.130419 19 1 0 -0.460529 -1.449728 -1.766461 20 8 0 -1.793810 1.165813 -0.209897 21 8 0 -1.793810 -1.165807 -0.209927 22 1 0 -0.230210 -1.143467 1.535573 23 1 0 -0.230210 1.143427 1.535603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.503513 1.499494 0.000000 4 C 2.919310 2.574864 1.542617 0.000000 5 C 2.439797 2.840266 2.574864 1.499494 0.000000 6 C 1.461670 2.439797 2.919310 2.503513 1.342042 7 H 1.087191 2.129904 3.501745 4.004519 3.388967 8 H 2.128804 1.089157 2.190414 3.540980 3.929161 9 H 3.209980 2.128575 1.110143 2.176858 3.314607 10 H 3.691378 3.314607 2.176858 1.110143 2.128575 11 H 3.444743 3.929161 3.540980 2.190414 1.089157 12 H 2.181262 3.388967 4.004519 3.501745 2.129904 13 C 3.086233 2.979728 3.237643 3.543515 3.563388 14 C 4.690207 4.163321 3.505174 3.505174 4.163321 15 C 3.389714 3.563388 3.543515 3.237643 2.979728 16 H 2.867644 2.857221 3.565669 4.145698 4.049576 17 H 4.839602 4.112936 3.108373 3.108373 4.112936 18 H 5.678217 5.180168 4.580432 4.580432 5.180168 19 H 3.530084 4.049576 4.145699 3.565669 2.857221 20 O 3.932136 3.337166 3.142254 3.670226 4.214155 21 O 4.343933 4.214155 3.670226 3.142254 3.337166 22 H 3.705033 3.318502 2.183228 1.112961 2.125339 23 H 3.222512 2.125339 1.112961 2.183228 3.318502 6 7 8 9 10 6 C 0.000000 7 H 2.181262 0.000000 8 H 3.444743 2.496268 0.000000 9 H 3.691378 4.123205 2.510362 0.000000 10 H 3.209980 4.749895 4.207999 2.272951 0.000000 11 H 2.128804 4.302016 5.017855 4.207999 2.510362 12 H 1.087191 2.446462 4.302016 4.749895 4.123205 13 C 3.389714 3.586509 3.402281 4.305995 4.647338 14 C 4.690207 5.491538 4.625505 4.388886 4.388886 15 C 3.086233 4.019018 4.280468 4.647338 4.305995 16 H 3.530084 3.066190 3.033181 4.554981 5.228602 17 H 4.839602 5.756539 4.580327 3.797768 3.797768 18 H 5.678217 6.404377 5.553405 5.430374 5.430375 19 H 2.867644 4.061409 4.873342 5.228602 4.554981 20 O 4.343933 4.564641 3.563879 4.064270 4.670969 21 O 3.932136 5.151715 4.939734 4.670969 4.064270 22 H 3.222512 4.766840 4.203946 2.887069 1.771205 23 H 3.705033 4.138594 2.489550 1.771205 2.887069 11 12 13 14 15 11 H 0.000000 12 H 2.496268 0.000000 13 C 4.280467 4.019017 0.000000 14 C 4.625505 5.491538 2.289583 0.000000 15 C 3.402280 3.586509 1.344576 2.289583 0.000000 16 H 4.873342 4.061408 1.068043 3.260919 2.244842 17 H 4.580328 5.756539 3.040210 1.096740 3.040210 18 H 5.553406 6.404377 2.953351 1.098388 2.953351 19 H 3.033181 3.066190 2.244842 3.260919 1.068043 20 O 4.939733 5.151715 1.406816 1.457101 2.261454 21 O 3.563879 4.564641 2.261454 1.457101 1.406816 22 H 2.489550 4.138594 3.376925 2.720964 2.885951 23 H 4.203946 4.766840 2.885952 2.720964 3.376925 16 17 18 19 20 16 H 0.000000 17 H 3.947733 0.000000 18 H 3.854727 1.862902 0.000000 19 H 2.899501 3.947733 3.854727 0.000000 20 O 2.069069 2.084184 2.083644 3.322887 0.000000 21 O 3.322887 2.084184 2.083644 2.069069 2.331621 22 H 4.204892 2.272731 3.726682 3.324194 3.290028 23 H 3.324195 2.272730 3.726682 4.204893 2.343526 21 22 23 21 O 0.000000 22 H 2.343526 0.000000 23 H 3.290028 2.286894 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638079 0.9306224 0.8920521 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1577741016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.543622301976E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114022 0.000012499 0.000358431 2 6 0.002231885 0.000018436 0.000974506 3 6 0.001466261 0.000007145 0.000529290 4 6 0.001466261 -0.000007159 0.000529290 5 6 0.002231885 -0.000018461 0.000974505 6 6 0.001114023 -0.000012509 0.000358430 7 1 0.000072735 -0.000000927 0.000017460 8 1 0.000280282 -0.000012543 0.000135663 9 1 0.000036798 0.000003647 0.000073237 10 1 0.000036798 -0.000003649 0.000073237 11 1 0.000280282 0.000012540 0.000135663 12 1 0.000072735 0.000000926 0.000017460 13 6 -0.002096957 -0.000001163 -0.000959448 14 6 -0.001073778 0.000000000 0.000014281 15 6 -0.002096957 0.000001188 -0.000959448 16 1 -0.000180388 -0.000000543 -0.000086209 17 1 0.000024909 0.000000000 -0.000039057 18 1 -0.000102565 -0.000000002 0.000119944 19 1 -0.000180388 0.000000545 -0.000086209 20 8 -0.002472905 0.000004338 -0.001040668 21 8 -0.002472904 -0.000004310 -0.001040667 22 1 0.000123984 0.000014901 -0.000049845 23 1 0.000123984 -0.000014900 -0.000049845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472905 RMS 0.000816581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412031 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44182 # 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 2.094476 0.730858 -0.662735 2 6 0 1.503844 1.420212 0.325586 3 6 0 0.826408 0.771288 1.495335 4 6 0 0.826408 -0.771327 1.495315 5 6 0 1.503844 -1.420221 0.325550 6 6 0 2.094476 -0.730841 -0.662754 7 1 0 2.590961 1.223214 -1.495266 8 1 0 1.482113 2.509104 0.334351 9 1 0 1.306988 1.136843 2.426777 10 1 0 1.306988 -1.136906 2.426748 11 1 0 1.482113 -2.509113 0.334286 12 1 0 2.590961 -1.223176 -1.495298 13 6 0 -0.959811 0.672290 -1.225078 14 6 0 -2.428097 -0.000005 0.398210 15 6 0 -0.959811 -0.672258 -1.225095 16 1 0 -0.472674 1.449697 -1.771953 17 1 0 -2.191654 -0.000019 1.469215 18 1 0 -3.495255 -0.000001 0.138342 19 1 0 -0.472675 -1.449652 -1.771991 20 8 0 -1.804730 1.165860 -0.214456 21 8 0 -1.804730 -1.165854 -0.214486 22 1 0 -0.222271 -1.142632 1.532506 23 1 0 -0.222271 1.142592 1.532535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.503378 1.499445 0.000000 4 C 2.919202 2.574885 1.542615 0.000000 5 C 2.439815 2.840433 2.574885 1.499445 0.000000 6 C 1.461699 2.439815 2.919202 2.503378 1.341952 7 H 1.087207 2.129821 3.501654 4.004425 3.388944 8 H 2.128692 1.089144 2.190396 3.541047 3.929395 9 H 3.214040 2.129332 1.110032 2.177083 3.315492 10 H 3.695076 3.315492 2.177083 1.110032 2.129332 11 H 3.444772 3.929395 3.541047 2.190396 1.089144 12 H 2.181262 3.388944 4.004425 3.501654 2.129821 13 C 3.106176 3.005585 3.255922 3.560217 3.585058 14 C 4.702493 4.181202 3.519997 3.519997 4.181202 15 C 3.407881 3.585058 3.560217 3.255921 3.005585 16 H 2.887448 2.882216 3.580926 4.158799 4.067256 17 H 4.842552 4.120879 3.115171 3.115172 4.120880 18 H 5.693942 5.200294 4.594898 4.594899 5.200294 19 H 3.546172 4.067257 4.158799 3.580926 2.882216 20 O 3.948923 3.361994 3.162588 3.687669 4.233920 21 O 4.359158 4.233921 3.687669 3.162588 3.361994 22 H 3.700860 3.317272 2.182704 1.113094 2.124446 23 H 3.218083 2.124446 1.113094 2.182704 3.317272 6 7 8 9 10 6 C 0.000000 7 H 2.181262 0.000000 8 H 3.444772 2.496108 0.000000 9 H 3.695076 4.127769 2.508389 0.000000 10 H 3.214040 4.754046 4.207396 2.273749 0.000000 11 H 2.128692 4.301985 5.018217 4.207396 2.508389 12 H 1.087207 2.446390 4.301985 4.754046 4.127769 13 C 3.407881 3.603401 3.430553 4.323220 4.663410 14 C 4.702493 5.502042 4.646444 4.399814 4.399814 15 C 3.106176 4.034079 4.303014 4.663410 4.323220 16 H 3.546171 3.084431 3.062688 4.571041 5.242786 17 H 4.842552 5.758286 4.591315 3.801299 3.801299 18 H 5.693942 6.419265 5.577475 5.439751 5.439751 19 H 2.887448 4.075126 4.891791 5.242786 4.571041 20 O 4.359158 4.578850 3.592886 4.081635 4.686307 21 O 3.948923 5.164315 4.960835 4.686308 4.081635 22 H 3.218083 4.762237 4.204244 2.886929 1.771534 23 H 3.700860 4.133807 2.491571 1.771534 2.886929 11 12 13 14 15 11 H 0.000000 12 H 2.496108 0.000000 13 C 4.303014 4.034078 0.000000 14 C 4.646445 5.502042 2.289740 0.000000 15 C 3.430553 3.603401 1.344548 2.289740 0.000000 16 H 4.891790 4.075125 1.068053 3.261123 2.244783 17 H 4.591315 5.758286 3.037869 1.096794 3.037869 18 H 5.577475 6.419265 2.956242 1.098343 2.956242 19 H 3.062687 3.084431 2.244783 3.261123 1.068053 20 O 4.960834 5.164315 1.406718 1.457116 2.261406 21 O 3.592886 4.578850 2.261406 1.457116 1.406718 22 H 2.491571 4.133807 3.382628 2.730914 2.893022 23 H 4.204244 4.762237 2.893022 2.730914 3.382628 16 17 18 19 20 16 H 0.000000 17 H 3.944837 0.000000 18 H 3.858348 1.862955 0.000000 19 H 2.899349 3.944837 3.858348 0.000000 20 O 2.068993 2.084163 2.083644 3.322828 0.000000 21 O 3.322828 2.084163 2.083644 2.068993 2.331714 22 H 4.207413 2.277727 3.736539 3.328162 3.299271 23 H 3.328162 2.277726 3.736539 4.207413 2.357265 21 22 23 21 O 0.000000 22 H 2.357265 0.000000 23 H 3.299271 2.285223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614918 0.9220373 0.8847180 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6115542745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.548392890470E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.001103932 0.000008252 0.000351866 2 6 0.001915223 0.000011787 0.000795670 3 6 0.001331083 0.000005551 0.000452940 4 6 0.001331083 -0.000005563 0.000452940 5 6 0.001915223 -0.000011808 0.000795670 6 6 0.001103932 -0.000008261 0.000351866 7 1 0.000078324 -0.000000720 0.000020757 8 1 0.000229733 -0.000009687 0.000106454 9 1 0.000046284 0.000002932 0.000059535 10 1 0.000046284 -0.000002933 0.000059535 11 1 0.000229733 0.000009684 0.000106455 12 1 0.000078324 0.000000720 0.000020757 13 6 -0.001833463 -0.000000579 -0.000781459 14 6 -0.001020018 0.000000000 -0.000010817 15 6 -0.001833463 0.000000600 -0.000781459 16 1 -0.000156999 -0.000000398 -0.000069822 17 1 0.000014076 0.000000000 -0.000038672 18 1 -0.000093638 -0.000000001 0.000102880 19 1 -0.000156999 0.000000400 -0.000069822 20 8 -0.002277191 0.000004716 -0.000929467 21 8 -0.002277191 -0.000004692 -0.000929467 22 1 0.000112865 0.000011954 -0.000033169 23 1 0.000112865 -0.000011953 -0.000033169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277191 RMS 0.000728178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175980 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69949 # 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 2.102089 0.730869 -0.660384 2 6 0 1.516127 1.420270 0.330578 3 6 0 0.835182 0.771289 1.498200 4 6 0 0.835182 -0.771328 1.498180 5 6 0 1.516127 -1.420278 0.330541 6 6 0 2.102089 -0.730852 -0.660403 7 1 0 2.597658 1.223182 -1.493507 8 1 0 1.499240 2.509208 0.342133 9 1 0 1.311320 1.137186 2.431679 10 1 0 1.311320 -1.137249 2.431650 11 1 0 1.499240 -2.509217 0.342068 12 1 0 2.597658 -1.223143 -1.493538 13 6 0 -0.971698 0.672278 -1.229958 14 6 0 -2.434980 -0.000005 0.398047 15 6 0 -0.971698 -0.672247 -1.229975 16 1 0 -0.484577 1.449629 -1.776949 17 1 0 -2.190725 -0.000019 1.467351 18 1 0 -3.503937 -0.000001 0.145886 19 1 0 -0.484578 -1.449583 -1.776987 20 8 0 -1.816036 1.165911 -0.219021 21 8 0 -1.816036 -1.165905 -0.219051 22 1 0 -0.214058 -1.141853 1.530186 23 1 0 -0.214058 1.141813 1.530215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.503233 1.499401 0.000000 4 C 2.919084 2.574895 1.542618 0.000000 5 C 2.439819 2.840548 2.574895 1.499401 0.000000 6 C 1.461721 2.439819 2.919084 2.503233 1.341875 7 H 1.087223 2.129750 3.501548 4.004321 3.388914 8 H 2.128605 1.089131 2.190394 3.541093 3.929540 9 H 3.217338 2.129955 1.109942 2.177282 3.316226 10 H 3.698088 3.316226 2.177282 1.109942 2.129955 11 H 3.444778 3.929540 3.541093 2.190394 1.089131 12 H 2.181261 3.388914 4.004321 3.501548 2.129750 13 C 3.126662 3.030517 3.273754 3.576528 3.605998 14 C 4.715873 4.199164 3.535420 3.535420 4.199164 15 C 3.426563 3.605998 3.576528 3.273754 3.030517 16 H 2.907607 2.906088 3.595624 4.171437 4.084201 17 H 4.846618 4.129191 3.122816 3.122816 4.129192 18 H 5.710672 5.220376 4.609946 4.609946 5.220376 19 H 3.562586 4.084202 4.171438 3.595624 2.906088 20 O 3.966833 3.386748 3.183320 3.705486 4.253669 21 O 4.375412 4.253669 3.705487 3.183321 3.386748 22 H 3.697326 3.316183 2.182210 1.113201 2.123725 23 H 3.214364 2.123725 1.113201 2.182210 3.316183 6 7 8 9 10 6 C 0.000000 7 H 2.181261 0.000000 8 H 3.444778 2.495989 0.000000 9 H 3.698088 4.131482 2.506783 0.000000 10 H 3.217338 4.757431 4.206905 2.274436 0.000000 11 H 2.128605 4.301937 5.018426 4.206905 2.506783 12 H 1.087223 2.446325 4.301937 4.757431 4.131482 13 C 3.426563 3.621223 3.457068 4.340034 4.679095 14 C 4.715873 5.513766 4.666623 4.411761 4.411761 15 C 3.126662 4.049988 4.324201 4.679095 4.340034 16 H 3.562586 3.103513 3.090105 4.586439 5.256377 17 H 4.846618 5.761207 4.601975 3.806243 3.806243 18 H 5.710672 6.435313 5.600574 5.450207 5.450207 19 H 2.907607 4.089524 4.908995 5.256377 4.586439 20 O 4.375412 4.594375 3.620828 4.099682 4.702229 21 O 3.966834 5.178095 4.981209 4.702229 4.099682 22 H 3.214364 4.758345 4.204415 2.886778 1.771846 23 H 3.697326 4.129801 2.493331 1.771846 2.886778 11 12 13 14 15 11 H 0.000000 12 H 2.495989 0.000000 13 C 4.324201 4.049987 0.000000 14 C 4.666623 5.513766 2.289882 0.000000 15 C 3.457067 3.621223 1.344525 2.289882 0.000000 16 H 4.908995 4.089524 1.068064 3.261307 2.244732 17 H 4.601976 5.761207 3.035372 1.096846 3.035372 18 H 5.600574 6.435313 2.959247 1.098296 2.959247 19 H 3.090105 3.103513 2.244732 3.261307 1.068064 20 O 4.981209 5.178095 1.406618 1.457129 2.261362 21 O 3.620828 4.594376 2.261362 1.457129 1.406618 22 H 2.493331 4.129801 3.388729 2.741907 2.900523 23 H 4.204415 4.758345 2.900523 2.741906 3.388729 16 17 18 19 20 16 H 0.000000 17 H 3.941815 0.000000 18 H 3.862028 1.863007 0.000000 19 H 2.899212 3.941815 3.862028 0.000000 20 O 2.068918 2.084139 2.083632 3.322777 0.000000 21 O 3.322777 2.084139 2.083632 2.068918 2.331816 22 H 4.210238 2.283626 3.747455 3.332457 3.309355 23 H 3.332457 2.283626 3.747455 4.210238 2.372075 21 22 23 21 O 0.000000 22 H 2.372075 0.000000 23 H 3.309355 2.283667 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595427 0.9134332 0.8772579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0643527568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.552619750690E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-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 0.001083077 0.000004862 0.000338897 2 6 0.001643183 0.000008008 0.000644197 3 6 0.001195843 0.000004215 0.000378593 4 6 0.001195843 -0.000004225 0.000378593 5 6 0.001643183 -0.000008025 0.000644197 6 6 0.001083077 -0.000004871 0.000338897 7 1 0.000082195 -0.000000550 0.000022985 8 1 0.000187798 -0.000006949 0.000082549 9 1 0.000051060 0.000002279 0.000047889 10 1 0.000051060 -0.000002280 0.000047889 11 1 0.000187798 0.000006947 0.000082549 12 1 0.000082196 0.000000549 0.000022985 13 6 -0.001600118 -0.000000136 -0.000628284 14 6 -0.000970234 0.000000000 -0.000033620 15 6 -0.001600118 0.000000153 -0.000628285 16 1 -0.000136077 -0.000000273 -0.000055490 17 1 0.000002976 0.000000000 -0.000037148 18 1 -0.000085959 -0.000000001 0.000085763 19 1 -0.000136077 0.000000275 -0.000055490 20 8 -0.002081936 0.000004246 -0.000817405 21 8 -0.002081935 -0.000004224 -0.000817405 22 1 0.000101582 0.000009414 -0.000021428 23 1 0.000101582 -0.000009414 -0.000021428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081936 RMS 0.000648303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979325 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95716 # 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 2.110466 0.730876 -0.657825 2 6 0 1.528041 1.420310 0.335108 3 6 0 0.844034 0.771292 1.500870 4 6 0 0.844034 -0.771331 1.500850 5 6 0 1.528041 -1.420319 0.335071 6 6 0 2.110465 -0.730860 -0.657844 7 1 0 2.605477 1.223152 -1.491321 8 1 0 1.515065 2.509265 0.348902 9 1 0 1.316395 1.137474 2.436071 10 1 0 1.316395 -1.137537 2.436042 11 1 0 1.515065 -2.509274 0.348837 12 1 0 2.605477 -1.223114 -1.491353 13 6 0 -0.983401 0.672270 -1.234352 14 6 0 -2.442377 -0.000005 0.397694 15 6 0 -0.983401 -0.672238 -1.234369 16 1 0 -0.496198 1.449569 -1.781365 17 1 0 -2.190716 -0.000019 1.465328 18 1 0 -3.512984 -0.000001 0.152853 19 1 0 -0.496199 -1.449523 -1.781402 20 8 0 -1.827666 1.165963 -0.223521 21 8 0 -1.827666 -1.165957 -0.223551 22 1 0 -0.205673 -1.141136 1.528435 23 1 0 -0.205673 1.141097 1.528465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.503087 1.499364 0.000000 4 C 2.918964 2.574900 1.542623 0.000000 5 C 2.439816 2.840629 2.574900 1.499364 0.000000 6 C 1.461736 2.439816 2.918964 2.503087 1.341810 7 H 1.087239 2.129691 3.501438 4.004215 3.388882 8 H 2.128536 1.089119 2.190402 3.541126 3.929630 9 H 3.219948 2.130455 1.109872 2.177453 3.316821 10 H 3.700477 3.316821 2.177453 1.109872 2.130455 11 H 3.444771 3.929630 3.541126 2.190402 1.089119 12 H 2.181258 3.388882 4.004215 3.501438 2.129691 13 C 3.147670 3.054522 3.291012 3.592329 3.626204 14 C 4.730400 4.217278 3.551393 3.551393 4.217278 15 C 3.445743 3.626204 3.592329 3.291012 3.054522 16 H 2.928064 2.928798 3.609619 4.183486 4.100378 17 H 4.852025 4.138101 3.131436 3.131436 4.138101 18 H 5.728400 5.240461 4.625543 4.625543 5.240461 19 H 3.579283 4.100379 4.183486 3.609619 2.928798 20 O 3.985825 3.411382 3.204258 3.723512 4.273365 21 O 4.392659 4.273365 3.723512 3.204258 3.411382 22 H 3.694410 3.315238 2.181749 1.113285 2.123164 23 H 3.211330 2.123164 1.113285 2.181749 3.315238 6 7 8 9 10 6 C 0.000000 7 H 2.181258 0.000000 8 H 3.444771 2.495898 0.000000 9 H 3.700477 4.134427 2.505505 0.000000 10 H 3.219948 4.760123 4.206517 2.275011 0.000000 11 H 2.128536 4.301882 5.018539 4.206517 2.505505 12 H 1.087239 2.446267 4.301882 4.760123 4.134427 13 C 3.445742 3.639993 3.481893 4.356315 4.694278 14 C 4.730400 5.526783 4.686168 4.424614 4.424614 15 C 3.147670 4.066765 4.344081 4.694279 4.356315 16 H 3.579282 3.123424 3.115474 4.601051 5.269263 17 H 4.852025 5.765535 4.612561 3.812618 3.812618 18 H 5.728400 6.452518 5.622823 5.461670 5.461670 19 H 2.928064 4.104599 4.924976 5.269263 4.601050 20 O 4.392659 4.611220 3.647736 4.118175 4.718528 21 O 3.985825 5.193058 5.000881 4.718528 4.118175 22 H 3.211330 4.755140 4.204482 2.886617 1.772133 23 H 3.694410 4.126549 2.494833 1.772133 2.886617 11 12 13 14 15 11 H 0.000000 12 H 2.495898 0.000000 13 C 4.344081 4.066764 0.000000 14 C 4.686168 5.526783 2.290009 0.000000 15 C 3.481893 3.639993 1.344508 2.290009 0.000000 16 H 4.924975 4.104598 1.068075 3.261469 2.244690 17 H 4.612562 5.765535 3.032796 1.096893 3.032796 18 H 5.622823 6.452518 2.962276 1.098247 2.962276 19 H 3.115473 3.123425 2.244690 3.261469 1.068075 20 O 5.000881 5.193057 1.406519 1.457141 2.261322 21 O 3.647737 4.611220 2.261322 1.457141 1.406519 22 H 2.494833 4.126549 3.395040 2.753834 2.908232 23 H 4.204482 4.755140 2.908232 2.753834 3.395040 16 17 18 19 20 16 H 0.000000 17 H 3.938744 0.000000 18 H 3.865676 1.863058 0.000000 19 H 2.899092 3.938744 3.865676 0.000000 20 O 2.068844 2.084113 2.083609 3.322735 0.000000 21 O 3.322735 2.084113 2.083609 2.068844 2.331919 22 H 4.213186 2.290529 3.759351 3.336845 3.320078 23 H 3.336845 2.290529 3.759351 4.213186 2.387663 21 22 23 21 O 0.000000 22 H 2.387663 0.000000 23 H 3.320078 2.282233 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579799 0.9048362 0.8696931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5179094379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556363381945E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.001051981 0.000002360 0.000320965 2 6 0.001412087 0.000005922 0.000517424 3 6 0.001063077 0.000003174 0.000307219 4 6 0.001063077 -0.000003182 0.000307219 5 6 0.001412087 -0.000005935 0.000517424 6 6 0.001051981 -0.000002368 0.000320965 7 1 0.000084370 -0.000000415 0.000024296 8 1 0.000153664 -0.000004645 0.000063364 9 1 0.000051899 0.000001712 0.000038000 10 1 0.000051899 -0.000001713 0.000038000 11 1 0.000153664 0.000004643 0.000063364 12 1 0.000084370 0.000000414 0.000024296 13 6 -0.001393550 0.000000203 -0.000496574 14 6 -0.000923922 0.000000001 -0.000054012 15 6 -0.001393550 -0.000000189 -0.000496574 16 1 -0.000117434 -0.000000173 -0.000043020 17 1 -0.000007896 0.000000000 -0.000034595 18 1 -0.000079559 -0.000000001 0.000069058 19 1 -0.000117434 0.000000174 -0.000043020 20 8 -0.001890885 0.000003390 -0.000707923 21 8 -0.001890884 -0.000003371 -0.000707923 22 1 0.000090480 0.000007300 -0.000013975 23 1 0.000090480 -0.000007300 -0.000013976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890885 RMS 0.000576325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807941 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21484 # 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 2.119597 0.730881 -0.655089 2 6 0 1.539629 1.420341 0.339187 3 6 0 0.852874 0.771295 1.503275 4 6 0 0.852874 -0.771334 1.503255 5 6 0 1.539629 -1.420350 0.339150 6 6 0 2.119597 -0.730865 -0.655108 7 1 0 2.614433 1.223127 -1.488729 8 1 0 1.529733 2.509294 0.354734 9 1 0 1.321984 1.137710 2.439959 10 1 0 1.321984 -1.137773 2.439929 11 1 0 1.529732 -2.509304 0.354669 12 1 0 2.614433 -1.223088 -1.488761 13 6 0 -0.994899 0.672263 -1.238232 14 6 0 -2.450336 -0.000005 0.397128 15 6 0 -0.994899 -0.672231 -1.238249 16 1 0 -0.507495 1.449517 -1.785152 17 1 0 -2.191845 -0.000019 1.463172 18 1 0 -3.522415 -0.000001 0.159046 19 1 0 -0.507496 -1.449471 -1.785189 20 8 0 -1.839560 1.166012 -0.227891 21 8 0 -1.839561 -1.166005 -0.227921 22 1 0 -0.197224 -1.140482 1.527039 23 1 0 -0.197223 1.140442 1.527069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.502949 1.499331 0.000000 4 C 2.918850 2.574903 1.542629 0.000000 5 C 2.439809 2.840690 2.574903 1.499331 0.000000 6 C 1.461746 2.439809 2.918850 2.502949 1.341753 7 H 1.087255 2.129641 3.501332 4.004114 3.388851 8 H 2.128482 1.089110 2.190417 3.541152 3.929687 9 H 3.221958 2.130843 1.109820 2.177596 3.317293 10 H 3.702323 3.317293 2.177596 1.109820 2.130843 11 H 3.444757 3.929687 3.541152 2.190417 1.089110 12 H 2.181254 3.388851 4.004114 3.501332 2.129641 13 C 3.169160 3.077613 3.307556 3.607490 3.645681 14 C 4.746119 4.235630 3.567865 3.567865 4.235630 15 C 3.465384 3.645681 3.607490 3.307556 3.077613 16 H 2.948744 2.950319 3.622753 4.194807 4.115763 17 H 4.858990 4.147850 3.141154 3.141154 4.147851 18 H 5.747114 5.260620 4.641660 4.641660 5.260620 19 H 3.596204 4.115764 4.194807 3.622753 2.950319 20 O 4.005841 3.435867 3.225204 3.741574 4.292985 21 O 4.410849 4.292985 3.741574 3.225204 3.435867 22 H 3.692065 3.314433 2.181321 1.113347 2.122749 23 H 3.208927 2.122749 1.113347 2.181321 3.314433 6 7 8 9 10 6 C 0.000000 7 H 2.181254 0.000000 8 H 3.444757 2.495828 0.000000 9 H 3.702323 4.136702 2.504509 0.000000 10 H 3.221958 4.762208 4.206221 2.275483 0.000000 11 H 2.128482 4.301829 5.018598 4.206221 2.504509 12 H 1.087255 2.446215 4.301829 4.762208 4.136702 13 C 3.465384 3.659710 3.505137 4.371918 4.708826 14 C 4.746119 5.541155 4.705245 4.438237 4.438237 15 C 3.169160 4.084409 4.362736 4.708826 4.371918 16 H 3.596203 3.144130 3.138875 4.614735 5.281323 17 H 4.858990 5.771491 4.623357 3.820410 3.820410 18 H 5.747114 6.470867 5.644383 5.474044 5.474044 19 H 2.948745 4.120329 4.939777 5.281323 4.614735 20 O 4.410848 4.629367 3.673690 4.136857 4.734981 21 O 4.005842 5.209189 5.019906 4.734981 4.136857 22 H 3.208927 4.752570 4.204467 2.886446 1.772390 23 H 3.692065 4.123989 2.496097 1.772390 2.886446 11 12 13 14 15 11 H 0.000000 12 H 2.495828 0.000000 13 C 4.362735 4.084409 0.000000 14 C 4.705245 5.541155 2.290118 0.000000 15 C 3.505137 3.659710 1.344494 2.290118 0.000000 16 H 4.939776 4.120328 1.068086 3.261608 2.244656 17 H 4.623357 5.771491 3.030218 1.096935 3.030218 18 H 5.644383 6.470867 2.965243 1.098197 2.965243 19 H 3.138875 3.144131 2.244656 3.261608 1.068086 20 O 5.019905 5.209189 1.406424 1.457151 2.261286 21 O 3.673690 4.629367 2.261286 1.457151 1.406424 22 H 2.496097 4.123989 3.401331 2.766569 2.915881 23 H 4.204467 4.752570 2.915881 2.766569 3.401331 16 17 18 19 20 16 H 0.000000 17 H 3.935708 0.000000 18 H 3.869206 1.863105 0.000000 19 H 2.898988 3.935708 3.869206 0.000000 20 O 2.068776 2.084088 2.083581 3.322698 0.000000 21 O 3.322698 2.084088 2.083581 2.068776 2.332017 22 H 4.216037 2.298532 3.772135 3.341048 3.331210 23 H 3.341048 2.298532 3.772135 4.216038 2.403707 21 22 23 21 O 0.000000 22 H 2.403707 0.000000 23 H 3.331210 2.280924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568251 0.8962721 0.8620452 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9740862826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.559678184853E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 0.001012000 0.000000701 0.000299560 2 6 0.001217527 0.000004703 0.000412380 3 6 0.000935069 0.000002421 0.000239718 4 6 0.000935068 -0.000002427 0.000239718 5 6 0.001217527 -0.000004714 0.000412379 6 6 0.001012000 -0.000000709 0.000299560 7 1 0.000084975 -0.000000319 0.000024867 8 1 0.000126346 -0.000002900 0.000048242 9 1 0.000049641 0.000001227 0.000029618 10 1 0.000049641 -0.000001228 0.000029618 11 1 0.000126346 0.000002899 0.000048242 12 1 0.000084975 0.000000318 0.000024867 13 6 -0.001210708 0.000000470 -0.000383374 14 6 -0.000880480 0.000000001 -0.000071824 15 6 -0.001210708 -0.000000460 -0.000383375 16 1 -0.000100874 -0.000000102 -0.000032208 17 1 -0.000018097 0.000000000 -0.000031207 18 1 -0.000074355 -0.000000001 0.000053202 19 1 -0.000100874 0.000000103 -0.000032208 20 8 -0.001707318 0.000002471 -0.000603823 21 8 -0.001707317 -0.000002455 -0.000603822 22 1 0.000079809 0.000005602 -0.000010064 23 1 0.000079809 -0.000005601 -0.000010064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707318 RMS 0.000511681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625897 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47251 # 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 2.129466 0.730884 -0.652209 2 6 0 1.550946 1.420365 0.342829 3 6 0 0.861609 0.771298 1.505343 4 6 0 0.861609 -0.771337 1.505323 5 6 0 1.550945 -1.420374 0.342792 6 6 0 2.129466 -0.730868 -0.652228 7 1 0 2.624525 1.223104 -1.485753 8 1 0 1.543418 2.509310 0.359719 9 1 0 1.327839 1.137898 2.443348 10 1 0 1.327839 -1.137962 2.443318 11 1 0 1.543418 -2.509319 0.359654 12 1 0 2.624524 -1.223066 -1.485785 13 6 0 -1.006165 0.672258 -1.241563 14 6 0 -2.458904 -0.000005 0.396326 15 6 0 -1.006165 -0.672226 -1.241581 16 1 0 -0.518420 1.449473 -1.788258 17 1 0 -2.194321 -0.000019 1.460910 18 1 0 -3.532256 -0.000002 0.164277 19 1 0 -0.518421 -1.449427 -1.788296 20 8 0 -1.851661 1.166055 -0.232068 21 8 0 -1.851662 -1.166049 -0.232098 22 1 0 -0.188816 -1.139889 1.525755 23 1 0 -0.188816 1.139849 1.525785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.502824 1.499304 0.000000 4 C 2.918746 2.574906 1.542636 0.000000 5 C 2.439801 2.840740 2.574906 1.499304 0.000000 6 C 1.461752 2.439801 2.918746 2.502824 1.341704 7 H 1.087271 2.129600 3.501236 4.004023 3.388824 8 H 2.128438 1.089101 2.190434 3.541175 3.929728 9 H 3.223467 2.131136 1.109783 2.177715 3.317660 10 H 3.703712 3.317660 2.177715 1.109783 2.131136 11 H 3.444741 3.929728 3.541175 2.190434 1.089101 12 H 2.181250 3.388824 4.004023 3.501236 2.129600 13 C 3.191074 3.099803 3.323234 3.621869 3.664438 14 C 4.763062 4.254316 3.584778 3.584778 4.254316 15 C 3.485436 3.664438 3.621869 3.323234 3.099803 16 H 2.969559 2.970632 3.634861 4.205254 4.130336 17 H 4.867713 4.158680 3.152081 3.152081 4.158680 18 H 5.766796 5.280934 4.658263 4.658263 5.280934 19 H 3.613275 4.130336 4.205254 3.634861 2.970632 20 O 4.026819 3.460190 3.245962 3.759502 4.312518 21 O 4.429924 4.312518 3.759502 3.245962 3.460190 22 H 3.690224 3.313757 2.180927 1.113391 2.122461 23 H 3.207076 2.122461 1.113391 2.180927 3.313757 6 7 8 9 10 6 C 0.000000 7 H 2.181250 0.000000 8 H 3.444741 2.495773 0.000000 9 H 3.703712 4.138416 2.503747 0.000000 10 H 3.223467 4.763783 4.206002 2.275860 0.000000 11 H 2.128438 4.301779 5.018629 4.206002 2.503747 12 H 1.087271 2.446170 4.301779 4.763783 4.138416 13 C 3.485435 3.680348 3.526930 4.386681 4.722587 14 C 4.763062 5.556929 4.724043 4.452476 4.452476 15 C 3.191075 4.102902 4.380263 4.722587 4.386680 16 H 3.613274 3.165573 3.160418 4.627337 5.292422 17 H 4.867713 5.779284 4.634657 3.829576 3.829576 18 H 5.766796 6.490342 5.665449 5.487213 5.487213 19 H 2.969559 4.136672 4.953458 5.292422 4.627336 20 O 4.429924 4.648787 3.698799 4.155462 4.751359 21 O 4.026819 5.226466 5.038360 4.751359 4.155462 22 H 3.207076 4.750558 4.204393 2.886266 1.772616 23 H 3.690224 4.122035 2.497152 1.772616 2.886266 11 12 13 14 15 11 H 0.000000 12 H 2.495773 0.000000 13 C 4.380263 4.102901 0.000000 14 C 4.724043 5.556929 2.290212 0.000000 15 C 3.526930 3.680348 1.344484 2.290212 0.000000 16 H 4.953457 4.136672 1.068097 3.261728 2.244628 17 H 4.634658 5.779284 3.027711 1.096970 3.027711 18 H 5.665449 6.490342 2.968073 1.098149 2.968073 19 H 3.160418 3.165574 2.244628 3.261728 1.068097 20 O 5.038360 5.226465 1.406336 1.457161 2.261252 21 O 3.698799 4.648787 2.261252 1.457161 1.406336 22 H 2.497152 4.122035 3.407343 2.779972 2.923169 23 H 4.204393 4.750558 2.923169 2.779972 3.407343 16 17 18 19 20 16 H 0.000000 17 H 3.932781 0.000000 18 H 3.872541 1.863149 0.000000 19 H 2.898899 3.932781 3.872541 0.000000 20 O 2.068716 2.084063 2.083549 3.322668 0.000000 21 O 3.322668 2.084063 2.083549 2.068716 2.332104 22 H 4.218544 2.307718 3.785704 3.344755 3.342510 23 H 3.344755 2.307717 3.785704 4.218544 2.419873 21 22 23 21 O 0.000000 22 H 2.419873 0.000000 23 H 3.342510 2.279737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561030 0.8877664 0.8543362 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4348555856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.562613194349E-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 0.000965096 -0.000000227 0.000276113 2 6 0.001054622 0.000003837 0.000325976 3 6 0.000813736 0.000001926 0.000176862 4 6 0.000813736 -0.000001931 0.000176862 5 6 0.001054623 -0.000003846 0.000325976 6 6 0.000965095 0.000000219 0.000276113 7 1 0.000084227 -0.000000263 0.000024884 8 1 0.000104767 -0.000001704 0.000036500 9 1 0.000045133 0.000000824 0.000022524 10 1 0.000045133 -0.000000824 0.000022524 11 1 0.000104767 0.000001703 0.000036500 12 1 0.000084226 0.000000263 0.000024884 13 6 -0.001048887 0.000000673 -0.000286121 14 6 -0.000839234 0.000000001 -0.000086864 15 6 -0.001048886 -0.000000665 -0.000286120 16 1 -0.000086188 -0.000000061 -0.000022845 17 1 -0.000027272 0.000000000 -0.000027252 18 1 -0.000070149 -0.000000001 0.000038575 19 1 -0.000086188 0.000000061 -0.000022845 20 8 -0.001533921 0.000001685 -0.000507219 21 8 -0.001533921 -0.000001671 -0.000507220 22 1 0.000069743 0.000004286 -0.000008903 23 1 0.000069743 -0.000004285 -0.000008903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533921 RMS 0.000453878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397233 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73019 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140045 0.730886 -0.649219 2 6 0 1.562046 1.420386 0.346053 3 6 0 0.870145 0.771302 1.507003 4 6 0 0.870145 -0.771341 1.506983 5 6 0 1.562046 -1.420395 0.346016 6 6 0 2.140045 -0.730870 -0.649238 7 1 0 2.635737 1.223084 -1.482419 8 1 0 1.556309 2.509318 0.363953 9 1 0 1.333704 1.138047 2.446244 10 1 0 1.333703 -1.138111 2.446215 11 1 0 1.556308 -2.509328 0.363888 12 1 0 2.635737 -1.223046 -1.482451 13 6 0 -1.017165 0.672255 -1.244308 14 6 0 -2.468123 -0.000005 0.395271 15 6 0 -1.017166 -0.672222 -1.244325 16 1 0 -0.528918 1.449436 -1.790625 17 1 0 -2.198329 -0.000019 1.458575 18 1 0 -3.542531 -0.000002 0.168381 19 1 0 -0.528919 -1.449390 -1.790663 20 8 0 -1.863916 1.166092 -0.235996 21 8 0 -1.863916 -1.166086 -0.236026 22 1 0 -0.180557 -1.139352 1.524330 23 1 0 -0.180557 1.139312 1.524360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.502712 1.499281 0.000000 4 C 2.918653 2.574908 1.542643 0.000000 5 C 2.439792 2.840781 2.574908 1.499281 0.000000 6 C 1.461756 2.439792 2.918653 2.502712 1.341662 7 H 1.087287 2.129566 3.501152 4.003944 3.388801 8 H 2.128400 1.089095 2.190453 3.541195 3.929759 9 H 3.224571 2.131352 1.109759 2.177811 3.317940 10 H 3.704733 3.317940 2.177811 1.109759 2.131352 11 H 3.444724 3.929759 3.541195 2.190453 1.089095 12 H 2.181247 3.388801 4.003944 3.501152 2.129566 13 C 3.213339 3.121102 3.337882 3.635314 3.682478 14 C 4.781252 4.273429 3.602068 3.602068 4.273429 15 C 3.505830 3.682478 3.635314 3.337882 3.121102 16 H 2.990399 2.989710 3.645764 4.214670 4.144067 17 H 4.878371 4.170812 3.164303 3.164303 4.170812 18 H 5.787429 5.301488 4.675310 4.675310 5.301488 19 H 3.630409 4.144068 4.214670 3.645764 2.989710 20 O 4.048686 3.484345 3.266342 3.777129 4.331959 21 O 4.449824 4.331959 3.777130 3.266342 3.484345 22 H 3.688807 3.313195 2.180567 1.113421 2.122281 23 H 3.205690 2.122281 1.113421 2.180567 3.313195 6 7 8 9 10 6 C 0.000000 7 H 2.181247 0.000000 8 H 3.444724 2.495728 0.000000 9 H 3.704733 4.139676 2.503173 0.000000 10 H 3.224571 4.764945 4.205842 2.276157 0.000000 11 H 2.128400 4.301734 5.018647 4.205842 2.503173 12 H 1.087287 2.446130 4.301734 4.764945 4.139676 13 C 3.505830 3.701865 3.547404 4.400423 4.735395 14 C 4.781252 5.574142 4.742756 4.467162 4.467163 15 C 3.213339 4.122205 4.396764 4.735395 4.400423 16 H 3.630408 3.187675 3.180210 4.638684 5.302412 17 H 4.878371 5.789095 4.646749 3.840044 3.840044 18 H 5.787429 6.510920 5.686221 5.501044 5.501044 19 H 2.990400 4.153574 4.966076 5.302412 4.638684 20 O 4.449824 4.669443 3.723188 4.173723 4.767428 21 O 4.048686 5.244855 5.056334 4.767428 4.173724 22 H 3.205690 4.749017 4.204280 2.886080 1.772811 23 H 3.688807 4.120589 2.498032 1.772811 2.886080 11 12 13 14 15 11 H 0.000000 12 H 2.495728 0.000000 13 C 4.396764 4.122205 0.000000 14 C 4.742756 5.574142 2.290290 0.000000 15 C 3.547404 3.701865 1.344477 2.290290 0.000000 16 H 4.966076 4.153573 1.068109 3.261830 2.244607 17 H 4.646749 5.789095 3.025339 1.096998 3.025339 18 H 5.686221 6.510920 2.970705 1.098104 2.970705 19 H 3.180209 3.187675 2.244607 3.261830 1.068109 20 O 5.056333 5.244855 1.406256 1.457171 2.261220 21 O 3.723188 4.669443 2.261220 1.457171 1.406256 22 H 2.498032 4.120589 3.412797 2.793894 2.929774 23 H 4.204280 4.749016 2.929774 2.793894 3.412798 16 17 18 19 20 16 H 0.000000 17 H 3.930032 0.000000 18 H 3.875621 1.863191 0.000000 19 H 2.898825 3.930032 3.875621 0.000000 20 O 2.068665 2.084039 2.083518 3.322642 0.000000 21 O 3.322642 2.084039 2.083518 2.068665 2.332178 22 H 4.220439 2.318147 3.799945 3.347634 3.353731 23 H 3.347635 2.318147 3.799945 4.220439 2.435829 21 22 23 21 O 0.000000 22 H 2.435829 0.000000 23 H 3.353731 2.278663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558409 0.8793451 0.8465890 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9023217478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.565212844155E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 0.000913533 -0.000000563 0.000251928 2 6 0.000918381 0.000003026 0.000255186 3 6 0.000700573 0.000001647 0.000119246 4 6 0.000700573 -0.000001650 0.000119245 5 6 0.000918380 -0.000003033 0.000255186 6 6 0.000913534 0.000000556 0.000251928 7 1 0.000082392 -0.000000248 0.000024529 8 1 0.000087838 -0.000000961 0.000027475 9 1 0.000039167 0.000000495 0.000016515 10 1 0.000039167 -0.000000496 0.000016515 11 1 0.000087838 0.000000961 0.000027475 12 1 0.000082392 0.000000247 0.000024529 13 6 -0.000905735 0.000000834 -0.000202608 14 6 -0.000799494 0.000000001 -0.000098961 15 6 -0.000905737 -0.000000828 -0.000202609 16 1 -0.000073182 -0.000000056 -0.000014732 17 1 -0.000035165 0.000000000 -0.000023043 18 1 -0.000066665 0.000000000 0.000025480 19 1 -0.000073182 0.000000056 -0.000014732 20 8 -0.001372714 0.000001096 -0.000419562 21 8 -0.001372713 -0.000001085 -0.000419562 22 1 0.000060409 0.000003304 -0.000009715 23 1 0.000060409 -0.000003304 -0.000009715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372714 RMS 0.000402467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111995 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98785 # 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 2.151303 0.730887 -0.646150 2 6 0 1.572981 1.420405 0.348873 3 6 0 0.878388 0.771305 1.508180 4 6 0 0.878388 -0.771345 1.508160 5 6 0 1.572980 -1.420414 0.348836 6 6 0 2.151303 -0.730871 -0.646169 7 1 0 2.648051 1.223067 -1.478753 8 1 0 1.568581 2.509325 0.367527 9 1 0 1.339325 1.138162 2.448650 10 1 0 1.339325 -1.138226 2.448620 11 1 0 1.568580 -2.509335 0.367462 12 1 0 2.648051 -1.223029 -1.478785 13 6 0 -1.027858 0.672252 -1.246421 14 6 0 -2.478025 -0.000005 0.393950 15 6 0 -1.027858 -0.672220 -1.246438 16 1 0 -0.538922 1.449405 -1.792187 17 1 0 -2.204016 -0.000019 1.456199 18 1 0 -3.553261 -0.000002 0.171222 19 1 0 -0.538923 -1.449359 -1.792225 20 8 0 -1.876274 1.166122 -0.239626 21 8 0 -1.876274 -1.166116 -0.239656 22 1 0 -0.172552 -1.138865 1.522516 23 1 0 -0.172552 1.138826 1.522545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.502615 1.499261 0.000000 4 C 2.918572 2.574912 1.542650 0.000000 5 C 2.439785 2.840818 2.574912 1.499261 0.000000 6 C 1.461758 2.439785 2.918572 2.502615 1.341626 7 H 1.087303 2.129538 3.501080 4.003877 3.388782 8 H 2.128368 1.089089 2.190472 3.541215 3.929786 9 H 3.225363 2.131506 1.109744 2.177889 3.318151 10 H 3.705468 3.318151 2.177889 1.109744 2.131506 11 H 3.444708 3.929786 3.541215 2.190472 1.089089 12 H 2.181244 3.388782 4.003877 3.501080 2.129538 13 C 3.235865 3.141505 3.351329 3.647664 3.699791 14 C 4.800696 4.293046 3.619659 3.619659 4.293046 15 C 3.526488 3.699791 3.647664 3.351329 3.141505 16 H 3.011143 3.007509 3.655272 4.222888 4.156918 17 H 4.891103 4.184432 3.177869 3.177869 4.184433 18 H 5.808988 5.322356 4.692748 4.692748 5.322356 19 H 3.647502 4.156919 4.222889 3.655272 3.007509 20 O 4.071371 3.508325 3.286163 3.794297 4.351300 21 O 4.470485 4.351300 3.794297 3.286163 3.508325 22 H 3.687735 3.312731 2.180236 1.113441 2.122187 23 H 3.204677 2.122187 1.113441 2.180236 3.312731 6 7 8 9 10 6 C 0.000000 7 H 2.181244 0.000000 8 H 3.444708 2.495690 0.000000 9 H 3.705468 4.140587 2.502742 0.000000 10 H 3.225363 4.765787 4.205726 2.276388 0.000000 11 H 2.128368 4.301696 5.018660 4.205726 2.502742 12 H 1.087303 2.446095 4.301696 4.765787 4.140587 13 C 3.526488 3.724202 3.566673 4.412955 4.747074 14 C 4.800697 5.592814 4.761559 4.482117 4.482117 15 C 3.235865 4.142268 4.412324 4.747074 4.412955 16 H 3.647502 3.210338 3.198338 4.648589 5.311129 17 H 4.891104 5.801071 4.659881 3.851711 3.851711 18 H 5.808988 6.532579 5.706883 5.515387 5.515387 19 H 3.011143 4.170962 4.977678 5.311129 4.648589 20 O 4.470484 4.691289 3.746979 4.191382 4.782966 21 O 4.071372 5.264320 5.073910 4.782966 4.191382 22 H 3.204677 4.747856 4.204145 2.885888 1.772976 23 H 3.687735 4.119550 2.498775 1.772976 2.885888 11 12 13 14 15 11 H 0.000000 12 H 2.495690 0.000000 13 C 4.412323 4.142268 0.000000 14 C 4.761560 5.592815 2.290356 0.000000 15 C 3.566673 3.724202 1.344471 2.290356 0.000000 16 H 4.977677 4.170961 1.068122 3.261917 2.244591 17 H 4.659881 5.801071 3.023152 1.097020 3.023152 18 H 5.706883 6.532579 2.973096 1.098062 2.973096 19 H 3.198338 3.210338 2.244591 3.261917 1.068122 20 O 5.073909 5.264320 1.406184 1.457181 2.261190 21 O 3.746979 4.691289 2.261190 1.457181 1.406184 22 H 2.498775 4.119550 3.417411 2.808178 2.935372 23 H 4.204145 4.747856 2.935372 2.808178 3.417412 16 17 18 19 20 16 H 0.000000 17 H 3.927515 0.000000 18 H 3.878401 1.863231 0.000000 19 H 2.898763 3.927515 3.878401 0.000000 20 O 2.068623 2.084016 2.083489 3.322621 0.000000 21 O 3.322621 2.084016 2.083489 2.068623 2.332238 22 H 4.221448 2.329853 3.814734 3.349349 3.364636 23 H 3.349349 2.329852 3.814734 4.221448 2.451257 21 22 23 21 O 0.000000 22 H 2.451257 0.000000 23 H 3.364636 2.277691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560682 0.8710354 0.8388276 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3787604583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.567517631849E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859632 -0.000000453 0.000228152 2 6 0.000804009 0.000002127 0.000197200 3 6 0.000596612 0.000001547 0.000067250 4 6 0.000596612 -0.000001549 0.000067250 5 6 0.000804011 -0.000002132 0.000197201 6 6 0.000859630 0.000000447 0.000228151 7 1 0.000079763 -0.000000276 0.000023978 8 1 0.000074542 -0.000000555 0.000020570 9 1 0.000032428 0.000000226 0.000011390 10 1 0.000032429 -0.000000226 0.000011390 11 1 0.000074541 0.000000554 0.000020570 12 1 0.000079761 0.000000276 0.000023977 13 6 -0.000779267 0.000000946 -0.000130998 14 6 -0.000760672 0.000000002 -0.000108056 15 6 -0.000779263 -0.000000942 -0.000130994 16 1 -0.000061698 -0.000000088 -0.000007704 17 1 -0.000041623 0.000000000 -0.000018917 18 1 -0.000063585 0.000000000 0.000014130 19 1 -0.000061697 0.000000088 -0.000007704 20 8 -0.001224982 0.000000682 -0.000341625 21 8 -0.001224983 -0.000000673 -0.000341627 22 1 0.000051900 0.000002599 -0.000011792 23 1 0.000051900 -0.000002599 -0.000011793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224983 RMS 0.000357026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813546 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24551 # 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 2.163204 0.730887 -0.643032 2 6 0 1.583787 1.420421 0.351299 3 6 0 0.886246 0.771309 1.508806 4 6 0 0.886246 -0.771348 1.508786 5 6 0 1.583786 -1.420430 0.351262 6 6 0 2.163204 -0.730871 -0.643051 7 1 0 2.661441 1.223051 -1.474775 8 1 0 1.580382 2.509331 0.370517 9 1 0 1.344470 1.138251 2.450559 10 1 0 1.344470 -1.138315 2.450529 11 1 0 1.580382 -2.509340 0.370452 12 1 0 2.661441 -1.223013 -1.474807 13 6 0 -1.038190 0.672250 -1.247854 14 6 0 -2.488623 -0.000005 0.392361 15 6 0 -1.038190 -0.672218 -1.247871 16 1 0 -0.548357 1.449379 -1.792875 17 1 0 -2.211481 -0.000018 1.453812 18 1 0 -3.564455 -0.000002 0.172705 19 1 0 -0.548357 -1.449333 -1.792913 20 8 0 -1.888689 1.166146 -0.242919 21 8 0 -1.888689 -1.166139 -0.242949 22 1 0 -0.164902 -1.138423 1.520083 23 1 0 -0.164902 1.138383 1.520112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.502532 1.499244 0.000000 4 C 2.918502 2.574915 1.542657 0.000000 5 C 2.439778 2.840851 2.574915 1.499244 0.000000 6 C 1.461758 2.439778 2.918502 2.502532 1.341595 7 H 1.087318 2.129517 3.501021 4.003821 3.388768 8 H 2.128339 1.089085 2.190490 3.541233 3.929810 9 H 3.225923 2.131615 1.109736 2.177952 3.318308 10 H 3.705990 3.318308 2.177952 1.109736 2.131615 11 H 3.444693 3.929810 3.541233 2.190490 1.089085 12 H 2.181242 3.388768 4.003821 3.501021 2.129517 13 C 3.258554 3.160983 3.363397 3.658755 3.716348 14 C 4.821384 4.313214 3.637460 3.637460 4.313214 15 C 3.547317 3.716348 3.658756 3.363397 3.160983 16 H 3.031655 3.023964 3.663190 4.229738 4.168833 17 H 4.906001 4.199671 3.192786 3.192786 4.199671 18 H 5.831441 5.343583 4.710501 4.710501 5.343583 19 H 3.664444 4.168833 4.229738 3.663190 3.023964 20 O 4.094799 3.532115 3.305253 3.810855 4.370527 21 O 4.491839 4.370528 3.810855 3.305253 3.532115 22 H 3.686932 3.312348 2.179934 1.113455 2.122164 23 H 3.203955 2.122164 1.113455 2.179934 3.312348 6 7 8 9 10 6 C 0.000000 7 H 2.181242 0.000000 8 H 3.444693 2.495657 0.000000 9 H 3.705991 4.141238 2.502416 0.000000 10 H 3.225923 4.766390 4.205642 2.276566 0.000000 11 H 2.128339 4.301662 5.018671 4.205642 2.502416 12 H 1.087318 2.446064 4.301662 4.766390 4.141238 13 C 3.547317 3.747285 3.584817 4.424079 4.757441 14 C 4.821384 5.612952 4.780591 4.497155 4.497155 15 C 3.258554 4.163028 4.427002 4.757441 4.424079 16 H 3.664444 3.233453 3.214855 4.656858 5.318405 17 H 4.906001 5.815315 4.674247 3.864446 3.864446 18 H 5.831441 6.555290 5.727584 5.530079 5.530079 19 H 3.031655 4.188753 4.988284 5.318405 4.656857 20 O 4.491839 4.714275 3.770266 4.208196 4.797761 21 O 4.094799 5.284819 5.091156 4.797761 4.208196 22 H 3.203955 4.746993 4.204001 2.885694 1.773114 23 H 3.686932 4.118827 2.499416 1.773114 2.885694 11 12 13 14 15 11 H 0.000000 12 H 2.495657 0.000000 13 C 4.427002 4.163028 0.000000 14 C 4.780591 5.612952 2.290412 0.000000 15 C 3.584816 3.747285 1.344467 2.290412 0.000000 16 H 4.988283 4.188753 1.068136 3.261994 2.244580 17 H 4.674247 5.815315 3.021184 1.097035 3.021184 18 H 5.727584 6.555290 2.975218 1.098026 2.975218 19 H 3.214854 3.233453 2.244580 3.261994 1.068136 20 O 5.091156 5.284819 1.406121 1.457192 2.261162 21 O 3.770266 4.714276 2.261162 1.457192 1.406121 22 H 2.499416 4.118827 3.420912 2.822664 2.939651 23 H 4.204001 4.746993 2.939651 2.822664 3.420912 16 17 18 19 20 16 H 0.000000 17 H 3.925266 0.000000 18 H 3.880858 1.863269 0.000000 19 H 2.898712 3.925266 3.880858 0.000000 20 O 2.068593 2.083993 2.083467 3.322604 0.000000 21 O 3.322604 2.083993 2.083467 2.068593 2.332284 22 H 4.221309 2.342828 3.829933 3.349573 3.375004 23 H 3.349573 2.342827 3.829933 4.221309 2.465865 21 22 23 21 O 0.000000 22 H 2.465865 0.000000 23 H 3.375004 2.276806 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568156 0.8628669 0.8310789 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8666449826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.569564591715E-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=3.99D-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=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805331 -0.000000014 0.000205655 2 6 0.000707392 0.000001060 0.000149628 3 6 0.000502458 0.000001602 0.000021068 4 6 0.000502458 -0.000001602 0.000021068 5 6 0.000707390 -0.000001064 0.000149627 6 6 0.000805333 0.000000008 0.000205656 7 1 0.000076576 -0.000000343 0.000023370 8 1 0.000063999 -0.000000373 0.000015272 9 1 0.000025461 -0.000000002 0.000006970 10 1 0.000025461 0.000000001 0.000006970 11 1 0.000064000 0.000000373 0.000015273 12 1 0.000076577 0.000000343 0.000023371 13 6 -0.000667826 0.000001029 -0.000069766 14 6 -0.000722280 0.000000001 -0.000114179 15 6 -0.000667831 -0.000001027 -0.000069770 16 1 -0.000051599 -0.000000162 -0.000001614 17 1 -0.000046606 0.000000000 -0.000015184 18 1 -0.000060595 0.000000000 0.000004627 19 1 -0.000051599 0.000000163 -0.000001614 20 8 -0.001091345 0.000000355 -0.000273661 21 8 -0.001091342 -0.000000348 -0.000273659 22 1 0.000044293 0.000002120 -0.000014554 23 1 0.000044294 -0.000002119 -0.000014554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091345 RMS 0.000317144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614405 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50317 # 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 2.175709 0.730887 -0.639891 2 6 0 1.594482 1.420436 0.353339 3 6 0 0.893632 0.771312 1.508819 4 6 0 0.893632 -0.771351 1.508799 5 6 0 1.594482 -1.420445 0.353302 6 6 0 2.175709 -0.730871 -0.639910 7 1 0 2.675877 1.223037 -1.470502 8 1 0 1.591825 2.509336 0.372982 9 1 0 1.348928 1.138320 2.451961 10 1 0 1.348928 -1.138384 2.451931 11 1 0 1.591824 -2.509346 0.372917 12 1 0 2.675877 -1.223000 -1.470534 13 6 0 -1.048105 0.672248 -1.248560 14 6 0 -2.499911 -0.000005 0.390509 15 6 0 -1.048105 -0.672216 -1.248578 16 1 0 -0.557139 1.449357 -1.792621 17 1 0 -2.220763 -0.000018 1.451444 18 1 0 -3.576103 -0.000002 0.172783 19 1 0 -0.557140 -1.449311 -1.792658 20 8 0 -1.901116 1.166162 -0.245842 21 8 0 -1.901116 -1.166156 -0.245873 22 1 0 -0.157700 -1.138018 1.516833 23 1 0 -0.157700 1.137979 1.516863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.502461 1.499229 0.000000 4 C 2.918443 2.574919 1.542663 0.000000 5 C 2.439772 2.840881 2.574919 1.499229 0.000000 6 C 1.461758 2.439772 2.918443 2.502461 1.341569 7 H 1.087334 2.129501 3.500973 4.003776 3.388757 8 H 2.128312 1.089081 2.190508 3.541251 3.929831 9 H 3.226316 2.131689 1.109733 2.178002 3.318425 10 H 3.706360 3.318425 2.178002 1.109733 2.131689 11 H 3.444679 3.929831 3.541251 2.190508 1.089081 12 H 2.181240 3.388757 4.003776 3.500973 2.129501 13 C 3.281295 3.179486 3.373914 3.668426 3.732103 14 C 4.843279 4.333946 3.655363 3.655363 4.333946 15 C 3.568218 3.732104 3.668426 3.373914 3.179486 16 H 3.051794 3.038989 3.669331 4.235051 4.179740 17 H 4.923096 4.216589 3.209003 3.209003 4.216589 18 H 5.854740 5.365184 4.728472 4.728472 5.365184 19 H 3.681114 4.179740 4.235051 3.669331 3.038989 20 O 4.118889 3.555683 3.323456 3.826662 4.389615 21 O 4.513816 4.389615 3.826662 3.323456 3.555683 22 H 3.686335 3.312031 2.179657 1.113467 2.122195 23 H 3.203452 2.122195 1.113467 2.179657 3.312031 6 7 8 9 10 6 C 0.000000 7 H 2.181240 0.000000 8 H 3.444679 2.495630 0.000000 9 H 3.706360 4.141701 2.502166 0.000000 10 H 3.226316 4.766822 4.205578 2.276704 0.000000 11 H 2.128312 4.301633 5.018682 4.205578 2.502166 12 H 1.087334 2.446037 4.301633 4.766822 4.141701 13 C 3.568218 3.771030 3.601877 4.433605 4.766319 14 C 4.843279 5.634534 4.799937 4.512087 4.512087 15 C 3.281295 4.184409 4.440829 4.766319 4.433604 16 H 3.681114 3.256896 3.229774 4.663294 5.324070 17 H 4.923096 5.831871 4.689965 3.878085 3.878086 18 H 5.854740 6.579017 5.748420 5.544940 5.544940 19 H 3.051794 4.206855 4.997893 5.324070 4.663294 20 O 4.513815 4.738342 3.793111 4.223944 4.811622 21 O 4.118889 5.306301 5.108117 4.811622 4.223944 22 H 3.203452 4.746358 4.203858 2.885500 1.773228 23 H 3.686335 4.118342 2.499984 1.773228 2.885500 11 12 13 14 15 11 H 0.000000 12 H 2.495630 0.000000 13 C 4.440828 4.184409 0.000000 14 C 4.799937 5.634534 2.290461 0.000000 15 C 3.601877 3.771030 1.344464 2.290461 0.000000 16 H 4.997892 4.206854 1.068152 3.262065 2.244572 17 H 4.689965 5.831871 3.019453 1.097045 3.019453 18 H 5.748420 6.579017 2.977064 1.097996 2.977064 19 H 3.229773 3.256897 2.244572 3.262065 1.068152 20 O 5.108117 5.306301 1.406066 1.457204 2.261137 21 O 3.793112 4.738343 2.261137 1.457204 1.406066 22 H 2.499984 4.118342 3.423052 2.837188 2.942328 23 H 4.203858 4.746358 2.942328 2.837188 3.423053 16 17 18 19 20 16 H 0.000000 17 H 3.923301 0.000000 18 H 3.882988 1.863309 0.000000 19 H 2.898668 3.923301 3.882988 0.000000 20 O 2.068574 2.083971 2.083451 3.322591 0.000000 21 O 3.322591 2.083971 2.083451 2.068574 2.332318 22 H 4.219781 2.357021 3.845391 3.348013 3.384638 23 H 3.348013 2.357021 3.845391 4.219781 2.479400 21 22 23 21 O 0.000000 22 H 2.479400 0.000000 23 H 3.384638 2.275998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581122 0.8548712 0.8233726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3686180925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.571387537186E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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 0.000752244 0.000000682 0.000185134 2 6 0.000624989 -0.000000198 0.000110421 3 6 0.000418329 0.000001800 -0.000019294 4 6 0.000418328 -0.000001800 -0.000019294 5 6 0.000624990 0.000000196 0.000110422 6 6 0.000752243 -0.000000687 0.000185133 7 1 0.000073065 -0.000000456 0.000022835 8 1 0.000055498 -0.000000335 0.000011170 9 1 0.000018674 -0.000000207 0.000003083 10 1 0.000018674 0.000000207 0.000003083 11 1 0.000055497 0.000000335 0.000011170 12 1 0.000073063 0.000000455 0.000022834 13 6 -0.000570077 0.000001076 -0.000017732 14 6 -0.000683997 0.000000002 -0.000117497 15 6 -0.000570071 -0.000001076 -0.000017726 16 1 -0.000042784 -0.000000284 0.000003651 17 1 -0.000050172 0.000000001 -0.000012087 18 1 -0.000057431 -0.000000001 -0.000003040 19 1 -0.000042783 0.000000284 0.000003652 20 8 -0.000971785 0.000000016 -0.000215430 21 8 -0.000971788 -0.000000010 -0.000215434 22 1 0.000037648 0.000001822 -0.000017527 23 1 0.000037647 -0.000001822 -0.000017528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971788 RMS 0.000282392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688234 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76081 # 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 2.188773 0.730887 -0.636743 2 6 0 1.605067 1.420449 0.354992 3 6 0 0.900464 0.771315 1.508166 4 6 0 0.900464 -0.771354 1.508146 5 6 0 1.605067 -1.420458 0.354955 6 6 0 2.188773 -0.730871 -0.636762 7 1 0 2.691320 1.223025 -1.465945 8 1 0 1.602976 2.509341 0.374965 9 1 0 1.352529 1.138373 2.452842 10 1 0 1.352529 -1.138437 2.452812 11 1 0 1.602976 -2.509351 0.374899 12 1 0 2.691320 -1.222987 -1.465977 13 6 0 -1.057543 0.672246 -1.248501 14 6 0 -2.511853 -0.000005 0.388409 15 6 0 -1.057543 -0.672214 -1.248519 16 1 0 -0.565190 1.449338 -1.791365 17 1 0 -2.231839 -0.000018 1.449122 18 1 0 -3.588176 -0.000002 0.171458 19 1 0 -0.565190 -1.449292 -1.791403 20 8 0 -1.913510 1.166174 -0.248377 21 8 0 -1.913510 -1.166167 -0.248407 22 1 0 -0.151031 -1.137647 1.512612 23 1 0 -0.151031 1.137608 1.512641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.502401 1.499216 0.000000 4 C 2.918393 2.574923 1.542669 0.000000 5 C 2.439767 2.840907 2.574923 1.499216 0.000000 6 C 1.461757 2.439767 2.918393 2.502401 1.341547 7 H 1.087350 2.129492 3.500935 4.003739 3.388750 8 H 2.128288 1.089077 2.190526 3.541268 3.929851 9 H 3.226591 2.131740 1.109733 2.178043 3.318512 10 H 3.706620 3.318512 2.178043 1.109733 2.131740 11 H 3.444665 3.929851 3.541268 2.190526 1.089077 12 H 2.181239 3.388750 4.003739 3.500935 2.129492 13 C 3.303975 3.196950 3.382724 3.676531 3.746996 14 C 4.866316 4.355208 3.673241 3.673241 4.355208 15 C 3.589085 3.746996 3.676531 3.382724 3.196950 16 H 3.071423 3.052491 3.673523 4.238678 4.189563 17 H 4.942354 4.235173 3.226417 3.226417 4.235174 18 H 5.878821 5.387128 4.746537 4.746537 5.387128 19 H 3.697396 4.189564 4.238678 3.673522 3.052491 20 O 4.143553 3.578980 3.340630 3.841593 4.408521 21 O 4.536336 4.408521 3.841593 3.340630 3.578980 22 H 3.685896 3.311769 2.179403 1.113478 2.122270 23 H 3.203117 2.122270 1.113478 2.179403 3.311769 6 7 8 9 10 6 C 0.000000 7 H 2.181239 0.000000 8 H 3.444665 2.495606 0.000000 9 H 3.706620 4.142031 2.501969 0.000000 10 H 3.226591 4.767130 4.205528 2.276811 0.000000 11 H 2.128288 4.301608 5.018692 4.205528 2.501969 12 H 1.087350 2.446012 4.301608 4.767130 4.142031 13 C 3.589084 3.795340 3.617861 4.441358 4.773546 14 C 4.866316 5.657512 4.819628 4.526725 4.526725 15 C 3.303975 4.206326 4.453802 4.773546 4.441358 16 H 3.697395 3.280545 3.243075 4.667723 5.327971 17 H 4.942354 5.850722 4.707070 3.892439 3.892439 18 H 5.878821 6.603708 5.769426 5.559782 5.559782 19 H 3.071423 4.225170 5.006483 5.327971 4.667723 20 O 4.536336 4.763419 3.815537 4.238439 4.824382 21 O 4.143553 5.328705 5.124805 4.824382 4.238439 22 H 3.203117 4.745896 4.203725 2.885306 1.773321 23 H 3.685896 4.118037 2.500500 1.773321 2.885306 11 12 13 14 15 11 H 0.000000 12 H 2.495606 0.000000 13 C 4.453802 4.206325 0.000000 14 C 4.819628 5.657512 2.290506 0.000000 15 C 3.617861 3.795340 1.344461 2.290506 0.000000 16 H 5.006482 4.225169 1.068168 3.262133 2.244566 17 H 4.707070 5.850722 3.017960 1.097051 3.017960 18 H 5.769426 6.603708 2.978643 1.097970 2.978643 19 H 3.243075 3.280545 2.244566 3.262133 1.068168 20 O 5.124805 5.328705 1.406020 1.457218 2.261114 21 O 3.815537 4.763419 2.261114 1.457218 1.406020 22 H 2.500500 4.118037 3.423627 2.851586 2.943167 23 H 4.203725 4.745896 2.943167 2.851586 3.423627 16 17 18 19 20 16 H 0.000000 17 H 3.921621 0.000000 18 H 3.884805 1.863351 0.000000 19 H 2.898630 3.921621 3.884805 0.000000 20 O 2.068565 2.083948 2.083443 3.322583 0.000000 21 O 3.322583 2.083949 2.083443 2.068565 2.332341 22 H 4.216667 2.372339 3.860945 3.344423 3.393376 23 H 3.344423 2.372338 3.860945 4.216667 2.491653 21 22 23 21 O 0.000000 22 H 2.491653 0.000000 23 H 3.393376 2.275254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599830 0.8470816 0.8157409 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8873941823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.573017116852E-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 0.000701412 0.000001578 0.000166996 2 6 0.000554130 -0.000001664 0.000078024 3 6 0.000344121 0.000002130 -0.000053975 4 6 0.000344122 -0.000002128 -0.000053974 5 6 0.000554129 0.000001662 0.000078023 6 6 0.000701414 -0.000001583 0.000166996 7 1 0.000069367 -0.000000612 0.000022447 8 1 0.000048504 -0.000000389 0.000007958 9 1 0.000012333 -0.000000410 -0.000000397 10 1 0.000012331 0.000000410 -0.000000397 11 1 0.000048505 0.000000388 0.000007959 12 1 0.000069369 0.000000611 0.000022449 13 6 -0.000484892 0.000001098 0.000026058 14 6 -0.000645754 0.000000001 -0.000118352 15 6 -0.000484901 -0.000001098 0.000026049 16 1 -0.000035182 -0.000000454 0.000008170 17 1 -0.000052447 -0.000000001 -0.000009782 18 1 -0.000053926 0.000000001 -0.000008964 19 1 -0.000035183 0.000000454 0.000008169 20 8 -0.000865715 -0.000000426 -0.000166338 21 8 -0.000865710 0.000000431 -0.000166333 22 1 0.000031986 0.000001660 -0.000020394 23 1 0.000031987 -0.000001659 -0.000020393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865715 RMS 0.000252313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207220 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01845 # 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 2.202343 0.730887 -0.633603 2 6 0 1.615524 1.420460 0.356260 3 6 0 0.906675 0.771317 1.506810 4 6 0 0.906675 -0.771357 1.506790 5 6 0 1.615524 -1.420470 0.356223 6 6 0 2.202343 -0.730870 -0.633622 7 1 0 2.707719 1.223014 -1.461111 8 1 0 1.613867 2.509346 0.376493 9 1 0 1.355139 1.138415 2.453188 10 1 0 1.355138 -1.138479 2.453158 11 1 0 1.613867 -2.509356 0.376428 12 1 0 2.707719 -1.222976 -1.461142 13 6 0 -1.066449 0.672245 -1.247651 14 6 0 -2.524391 -0.000005 0.386087 15 6 0 -1.066449 -0.672213 -1.247668 16 1 0 -0.572443 1.449320 -1.789070 17 1 0 -2.244618 -0.000018 1.446868 18 1 0 -3.600622 -0.000002 0.168784 19 1 0 -0.572443 -1.449274 -1.789107 20 8 0 -1.925825 1.166181 -0.250512 21 8 0 -1.925825 -1.166174 -0.250542 22 1 0 -0.144964 -1.137304 1.507310 23 1 0 -0.144964 1.137265 1.507340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.502351 1.499205 0.000000 4 C 2.918351 2.574926 1.542674 0.000000 5 C 2.439764 2.840930 2.574926 1.499205 0.000000 6 C 1.461757 2.439764 2.918351 2.502351 1.341528 7 H 1.087365 2.129487 3.500906 4.003712 3.388746 8 H 2.128266 1.089075 2.190543 3.541285 3.929868 9 H 3.226781 2.131773 1.109735 2.178076 3.318577 10 H 3.706802 3.318577 2.178076 1.109735 2.131773 11 H 3.444653 3.929868 3.541285 2.190543 1.089075 12 H 2.181239 3.388746 4.003712 3.500906 2.129487 13 C 3.326484 3.213306 3.389703 3.682954 3.760963 14 C 4.890397 4.376928 3.690958 3.690958 4.376928 15 C 3.609815 3.760963 3.682954 3.389703 3.213306 16 H 3.090418 3.064388 3.675636 4.240506 4.198235 17 H 4.963672 4.255335 3.244873 3.244873 4.255335 18 H 5.903594 5.409347 4.764554 4.764554 5.409347 19 H 3.713184 4.198235 4.240506 3.675636 3.064388 20 O 4.168694 3.601941 3.356658 3.855543 4.427193 21 O 4.559314 4.427193 3.855544 3.356658 3.601941 22 H 3.685580 3.311554 2.179170 1.113491 2.122381 23 H 3.202910 2.122381 1.113491 2.179170 3.311554 6 7 8 9 10 6 C 0.000000 7 H 2.181239 0.000000 8 H 3.444653 2.495586 0.000000 9 H 3.706802 4.142266 2.501810 0.000000 10 H 3.226781 4.767350 4.205485 2.276894 0.000000 11 H 2.128266 4.301586 5.018701 4.205485 2.501810 12 H 1.087365 2.445989 4.301586 4.767350 4.142266 13 C 3.609815 3.820112 3.632750 4.447203 4.778995 14 C 4.890397 5.681803 4.839639 4.540887 4.540887 15 C 3.326484 4.228686 4.465905 4.778996 4.447202 16 H 3.713183 3.304275 3.254730 4.670009 5.329988 17 H 4.963672 5.871779 4.725517 3.907295 3.907295 18 H 5.903594 6.629291 5.790584 5.574411 5.574411 19 H 3.090419 4.243604 5.014025 5.329989 4.670009 20 O 4.559314 4.789416 3.837531 4.251527 4.835908 21 O 4.168694 5.351956 5.141210 4.835908 4.251527 22 H 3.202910 4.745569 4.203604 2.885115 1.773397 23 H 3.685580 4.117870 2.500981 1.773397 2.885115 11 12 13 14 15 11 H 0.000000 12 H 2.495586 0.000000 13 C 4.465905 4.228686 0.000000 14 C 4.839639 5.681803 2.290549 0.000000 15 C 3.632750 3.820113 1.344458 2.290549 0.000000 16 H 5.014025 4.243603 1.068187 3.262200 2.244563 17 H 4.725517 5.871779 3.016695 1.097054 3.016695 18 H 5.790584 6.629291 2.979973 1.097950 2.979973 19 H 3.254730 3.304276 2.244563 3.262200 1.068187 20 O 5.141210 5.351955 1.405982 1.457233 2.261092 21 O 3.837531 4.789417 2.261092 1.457233 1.405982 22 H 2.500981 4.117870 3.422486 2.865704 2.941998 23 H 4.203604 4.745569 2.941998 2.865704 3.422487 16 17 18 19 20 16 H 0.000000 17 H 3.920210 0.000000 18 H 3.886335 1.863396 0.000000 19 H 2.898595 3.920210 3.886335 0.000000 20 O 2.068568 2.083926 2.083444 3.322578 0.000000 21 O 3.322578 2.083926 2.083444 2.068568 2.332355 22 H 4.211827 2.388643 3.876426 3.338627 3.401095 23 H 3.338628 2.388643 3.876426 4.211827 2.502467 21 22 23 21 O 0.000000 22 H 2.502467 0.000000 23 H 3.401095 2.274569 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624451 0.8395304 0.8082174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4255709370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.574480739998E-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=1.21D-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 0.000653416 0.000002645 0.000151428 2 6 0.000492785 -0.000003338 0.000051241 3 6 0.000279500 0.000002579 -0.000083200 4 6 0.000279498 -0.000002578 -0.000083201 5 6 0.000492786 0.000003337 0.000051242 6 6 0.000653415 -0.000002650 0.000151428 7 1 0.000065589 -0.000000810 0.000022258 8 1 0.000042646 -0.000000501 0.000005419 9 1 0.000006595 -0.000000622 -0.000003563 10 1 0.000006597 0.000000623 -0.000003564 11 1 0.000042644 0.000000501 0.000005417 12 1 0.000065586 0.000000810 0.000022256 13 6 -0.000411346 0.000001101 0.000062291 14 6 -0.000607612 0.000000002 -0.000117153 15 6 -0.000411334 -0.000001102 0.000062303 16 1 -0.000028732 -0.000000672 0.000011994 17 1 -0.000053606 0.000000001 -0.000008313 18 1 -0.000050014 -0.000000001 -0.000013323 19 1 -0.000028730 0.000000671 0.000011995 20 8 -0.000772141 -0.000001027 -0.000125539 21 8 -0.000772146 0.000001030 -0.000125545 22 1 0.000027303 0.000001598 -0.000022935 23 1 0.000027301 -0.000001598 -0.000022936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772146 RMS 0.000226420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003039384 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27608 # 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 2.216360 0.730886 -0.630477 2 6 0 1.625824 1.420470 0.357146 3 6 0 0.912213 0.771320 1.504732 4 6 0 0.912213 -0.771359 1.504712 5 6 0 1.625824 -1.420480 0.357110 6 6 0 2.216360 -0.730870 -0.630496 7 1 0 2.725010 1.223003 -1.456003 8 1 0 1.624501 2.509350 0.377589 9 1 0 1.356672 1.138447 2.452990 10 1 0 1.356672 -1.138511 2.452960 11 1 0 1.624500 -2.509360 0.377524 12 1 0 2.725009 -1.222966 -1.456035 13 6 0 -1.074784 0.672243 -1.246004 14 6 0 -2.537440 -0.000005 0.383575 15 6 0 -1.074784 -0.672211 -1.246021 16 1 0 -0.578856 1.449303 -1.785725 17 1 0 -2.258955 -0.000018 1.444697 18 1 0 -3.613368 -0.000002 0.164854 19 1 0 -0.578856 -1.449257 -1.785762 20 8 0 -1.938014 1.166184 -0.252247 21 8 0 -1.938015 -1.166177 -0.252277 22 1 0 -0.139549 -1.136988 1.500871 23 1 0 -0.139549 1.136949 1.500901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.502309 1.499196 0.000000 4 C 2.918317 2.574930 1.542679 0.000000 5 C 2.439762 2.840950 2.574930 1.499196 0.000000 6 C 1.461757 2.439762 2.918317 2.502309 1.341514 7 H 1.087381 2.129487 3.500886 4.003691 3.388744 8 H 2.128245 1.089072 2.190560 3.541301 3.929883 9 H 3.226908 2.131792 1.109739 2.178103 3.318623 10 H 3.706925 3.318623 2.178103 1.109739 2.131792 11 H 3.444642 3.929883 3.541301 2.190560 1.089072 12 H 2.181240 3.388744 4.003691 3.500886 2.129487 13 C 3.348722 3.228501 3.394778 3.687625 3.773956 14 C 4.915395 4.399001 3.708374 3.708374 4.399001 15 C 3.630318 3.773956 3.687625 3.394778 3.228501 16 H 3.108689 3.074629 3.675602 4.240472 4.205711 17 H 4.986884 4.276922 3.264180 3.264180 4.276922 18 H 5.928952 5.431744 4.782373 4.782373 5.431744 19 H 3.728397 4.205711 4.240472 3.675602 3.074628 20 O 4.194206 3.624495 3.371452 3.868433 4.445569 21 O 4.582654 4.445570 3.868433 3.371452 3.624495 22 H 3.685364 3.311380 2.178958 1.113509 2.122522 23 H 3.202805 2.122522 1.113509 2.178958 3.311380 6 7 8 9 10 6 C 0.000000 7 H 2.181240 0.000000 8 H 3.444642 2.495570 0.000000 9 H 3.706925 4.142430 2.501678 0.000000 10 H 3.226908 4.767503 4.205447 2.276957 0.000000 11 H 2.128245 4.301566 5.018709 4.205447 2.501678 12 H 1.087381 2.445969 4.301566 4.767503 4.142429 13 C 3.630317 3.845240 3.646526 4.451054 4.782588 14 C 4.915395 5.707291 4.859902 4.554411 4.554411 15 C 3.348722 4.251395 4.477117 4.782587 4.451054 16 H 3.728396 3.327980 3.264721 4.670075 5.330056 17 H 4.986884 5.894891 4.745195 3.922438 3.922438 18 H 5.928952 6.655670 5.811830 5.588643 5.588643 19 H 3.108689 4.262070 5.020502 5.330056 4.670075 20 O 4.582653 4.816228 3.859055 4.263101 4.846104 21 O 4.194207 5.375959 5.157301 4.846104 4.263102 22 H 3.202806 4.745351 4.203500 2.884928 1.773458 23 H 3.685364 4.117812 2.501436 1.773458 2.884928 11 12 13 14 15 11 H 0.000000 12 H 2.495570 0.000000 13 C 4.477117 4.251395 0.000000 14 C 4.859902 5.707291 2.290591 0.000000 15 C 3.646526 3.845239 1.344454 2.290591 0.000000 16 H 5.020501 4.262070 1.068207 3.262270 2.244560 17 H 4.745195 5.894891 3.015637 1.097056 3.015637 18 H 5.811830 6.655670 2.981081 1.097934 2.981081 19 H 3.264721 3.327980 2.244560 3.262270 1.068207 20 O 5.157300 5.375959 1.405951 1.457250 2.261073 21 O 3.859055 4.816228 2.261073 1.457250 1.405951 22 H 2.501436 4.117813 3.419548 2.879403 2.938725 23 H 4.203500 4.745351 2.938724 2.879403 3.419548 16 17 18 19 20 16 H 0.000000 17 H 3.919042 0.000000 18 H 3.887610 1.863446 0.000000 19 H 2.898561 3.919042 3.887610 0.000000 20 O 2.068580 2.083902 2.083452 3.322577 0.000000 21 O 3.322577 2.083902 2.083452 2.068580 2.332362 22 H 4.205188 2.405772 3.891670 3.330535 3.407712 23 H 3.330535 2.405772 3.891670 4.205188 2.511744 21 22 23 21 O 0.000000 22 H 2.511745 0.000000 23 H 3.407712 2.273937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655043 0.8322461 0.8008342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9853785659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.575802453654E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-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 0.000608435 0.000003861 0.000138413 2 6 0.000439453 -0.000005203 0.000029191 3 6 0.000223968 0.000003129 -0.000107247 4 6 0.000223970 -0.000003125 -0.000107246 5 6 0.000439450 0.000005202 0.000029190 6 6 0.000608435 -0.000003864 0.000138413 7 1 0.000061775 -0.000001046 0.000022269 8 1 0.000037659 -0.000000653 0.000003397 9 1 0.000001554 -0.000000849 -0.000006463 10 1 0.000001553 0.000000848 -0.000006463 11 1 0.000037661 0.000000653 0.000003399 12 1 0.000061779 0.000001045 0.000022271 13 6 -0.000348504 0.000001085 0.000091569 14 6 -0.000569752 0.000000001 -0.000114338 15 6 -0.000348519 -0.000001088 0.000091555 16 1 -0.000023364 -0.000000929 0.000015159 17 1 -0.000053833 -0.000000001 -0.000007622 18 1 -0.000045733 0.000000002 -0.000016333 19 1 -0.000023366 0.000000929 0.000015159 20 8 -0.000689862 -0.000001790 -0.000092114 21 8 -0.000689856 0.000001793 -0.000092107 22 1 0.000023547 0.000001607 -0.000025027 23 1 0.000023549 -0.000001606 -0.000025026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689862 RMS 0.000204197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004186690 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53372 # 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 2.230757 0.730887 -0.627366 2 6 0 1.635936 1.420479 0.357661 3 6 0 0.917049 0.771322 1.501933 4 6 0 0.917049 -0.771362 1.501913 5 6 0 1.635936 -1.420488 0.357624 6 6 0 2.230757 -0.730871 -0.627385 7 1 0 2.743108 1.222993 -1.450627 8 1 0 1.634866 2.509353 0.378274 9 1 0 1.357091 1.138470 2.452247 10 1 0 1.357091 -1.138534 2.452217 11 1 0 1.634866 -2.509363 0.378209 12 1 0 2.743108 -1.222956 -1.450658 13 6 0 -1.082528 0.672241 -1.243581 14 6 0 -2.550901 -0.000005 0.380908 15 6 0 -1.082528 -0.672209 -1.243599 16 1 0 -0.584420 1.449286 -1.781357 17 1 0 -2.274662 -0.000018 1.442619 18 1 0 -3.626328 -0.000001 0.159797 19 1 0 -0.584420 -1.449240 -1.781394 20 8 0 -1.950036 1.166185 -0.253592 21 8 0 -1.950036 -1.166178 -0.253622 22 1 0 -0.134809 -1.136696 1.493288 23 1 0 -0.134808 1.136658 1.493318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.502275 1.499187 0.000000 4 C 2.918289 2.574933 1.542684 0.000000 5 C 2.439760 2.840967 2.574933 1.499187 0.000000 6 C 1.461757 2.439760 2.918289 2.502275 1.341502 7 H 1.087396 2.129491 3.500872 4.003678 3.388745 8 H 2.128225 1.089070 2.190576 3.541316 3.929896 9 H 3.226985 2.131801 1.109743 2.178125 3.318654 10 H 3.707001 3.318654 2.178125 1.109743 2.131801 11 H 3.444632 3.929896 3.541316 2.190576 1.089070 12 H 2.181241 3.388745 4.003678 3.500872 2.129491 13 C 3.370611 3.242512 3.397937 3.690534 3.785951 14 C 4.941161 4.421303 3.725362 3.725362 4.421303 15 C 3.650518 3.785951 3.690534 3.397937 3.242512 16 H 3.126182 3.083214 3.673423 4.238578 4.211985 17 H 5.011772 4.299736 3.284129 3.284129 4.299736 18 H 5.954769 5.454204 4.799849 4.799849 5.454204 19 H 3.742988 4.211986 4.238578 3.673423 3.083214 20 O 4.219979 3.646573 3.384961 3.880214 4.463593 21 O 4.606254 4.463593 3.880214 3.384961 3.646573 22 H 3.685233 3.311243 2.178765 1.113530 2.122689 23 H 3.202788 2.122689 1.113530 2.178765 3.311243 6 7 8 9 10 6 C 0.000000 7 H 2.181241 0.000000 8 H 3.444632 2.495556 0.000000 9 H 3.707001 4.142536 2.501568 0.000000 10 H 3.226985 4.767604 4.205411 2.277004 0.000000 11 H 2.128225 4.301549 5.018716 4.205411 2.501568 12 H 1.087396 2.445949 4.301549 4.767603 4.142536 13 C 3.650518 3.870618 3.659184 4.452893 4.784305 14 C 4.941162 5.733827 4.880321 4.567162 4.567162 15 C 3.370611 4.274359 4.487432 4.784305 4.452893 16 H 3.742987 3.351571 3.273068 4.667919 5.328172 17 H 5.011773 5.919852 4.765940 3.937656 3.937656 18 H 5.954769 6.682731 5.833074 5.602313 5.602313 19 H 3.126182 4.280500 5.025919 5.328173 4.667919 20 O 4.606253 4.843730 3.880062 4.273105 4.854917 21 O 4.219979 5.400608 5.173040 4.854917 4.273105 22 H 3.202788 4.745226 4.203413 2.884745 1.773503 23 H 3.685233 4.117847 2.501872 1.773503 2.884744 11 12 13 14 15 11 H 0.000000 12 H 2.495556 0.000000 13 C 4.487431 4.274359 0.000000 14 C 4.880321 5.733828 2.290633 0.000000 15 C 3.659184 3.870619 1.344451 2.290633 0.000000 16 H 5.025918 4.280500 1.068229 3.262343 2.244557 17 H 4.765940 5.919852 3.014762 1.097058 3.014762 18 H 5.833075 6.682731 2.981996 1.097922 2.981996 19 H 3.273068 3.351572 2.244557 3.262343 1.068229 20 O 5.173040 5.400607 1.405926 1.457267 2.261056 21 O 3.880062 4.843730 2.261056 1.457267 1.405926 22 H 2.501872 4.117847 3.414803 2.892570 2.933337 23 H 4.203413 4.745226 2.933338 2.892570 3.414804 16 17 18 19 20 16 H 0.000000 17 H 3.918089 0.000000 18 H 3.888665 1.863500 0.000000 19 H 2.898526 3.918089 3.888665 0.000000 20 O 2.068603 2.083877 2.083467 3.322579 0.000000 21 O 3.322579 2.083877 2.083467 2.068603 2.332362 22 H 4.196755 2.423546 3.906530 3.320147 3.413195 23 H 3.320147 2.423546 3.906531 4.196755 2.519448 21 22 23 21 O 0.000000 22 H 2.519447 0.000000 23 H 3.413195 2.273354 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691525 0.8252496 0.7936193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5684065565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.577002839872E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000566378 0.000005186 0.000127780 2 6 0.000392968 -0.000007217 0.000011204 3 6 0.000176943 0.000003747 -0.000126387 4 6 0.000176941 -0.000003745 -0.000126389 5 6 0.000392971 0.000007217 0.000011207 6 6 0.000566377 -0.000005189 0.000127780 7 1 0.000057964 -0.000001312 0.000022462 8 1 0.000033376 -0.000000831 0.000001794 9 1 -0.000002756 -0.000001084 -0.000009109 10 1 -0.000002755 0.000001086 -0.000009109 11 1 0.000033374 0.000000831 0.000001792 12 1 0.000057960 0.000001311 0.000022460 13 6 -0.000295527 0.000001063 0.000114310 14 6 -0.000532393 0.000000002 -0.000110315 15 6 -0.000295511 -0.000001066 0.000114324 16 1 -0.000019006 -0.000001212 0.000017676 17 1 -0.000053295 0.000000001 -0.000007571 18 1 -0.000041196 -0.000000002 -0.000018219 19 1 -0.000019005 0.000001212 0.000017676 20 8 -0.000617547 -0.000002680 -0.000065082 21 8 -0.000617551 0.000002681 -0.000065088 22 1 0.000020647 0.000001659 -0.000026597 23 1 0.000020644 -0.000001659 -0.000026598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617551 RMS 0.000185113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005679552 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79136 # 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 2.245468 0.730887 -0.624265 2 6 0 1.645834 1.420486 0.357822 3 6 0 0.921182 0.771325 1.498440 4 6 0 0.921182 -0.771364 1.498420 5 6 0 1.645833 -1.420496 0.357785 6 6 0 2.245467 -0.730871 -0.624284 7 1 0 2.761921 1.222984 -1.444984 8 1 0 1.644946 2.509356 0.378573 9 1 0 1.356406 1.138485 2.450971 10 1 0 1.356406 -1.138549 2.450942 11 1 0 1.644946 -2.509366 0.378507 12 1 0 2.761920 -1.222947 -1.445016 13 6 0 -1.089689 0.672239 -1.240431 14 6 0 -2.564669 -0.000005 0.378125 15 6 0 -1.089689 -0.672207 -1.240448 16 1 0 -0.589167 1.449268 -1.776030 17 1 0 -2.291524 -0.000018 1.440637 18 1 0 -3.639412 -0.000002 0.153762 19 1 0 -0.589167 -1.449222 -1.776067 20 8 0 -1.961853 1.166183 -0.254569 21 8 0 -1.961853 -1.166176 -0.254599 22 1 0 -0.130740 -1.136430 1.484600 23 1 0 -0.130740 1.136391 1.484629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.502248 1.499180 0.000000 4 C 2.918267 2.574935 1.542689 0.000000 5 C 2.439760 2.840982 2.574935 1.499180 0.000000 6 C 1.461758 2.439760 2.918267 2.502248 1.341493 7 H 1.087411 2.129499 3.500866 4.003670 3.388748 8 H 2.128207 1.089068 2.190591 3.541330 3.929907 9 H 3.227018 2.131799 1.109749 2.178141 3.318672 10 H 3.707036 3.318671 2.178141 1.109749 2.131799 11 H 3.444622 3.929907 3.541330 2.190591 1.089068 12 H 2.181243 3.388748 4.003670 3.500866 2.129499 13 C 3.392104 3.255360 3.399240 3.691733 3.796961 14 C 4.967535 4.443708 3.741819 3.741819 4.443708 15 C 3.670371 3.796962 3.691733 3.399240 3.255360 16 H 3.142894 3.090207 3.669184 4.234900 4.217100 17 H 5.038089 4.323553 3.304511 3.304511 4.323553 18 H 5.980914 5.476610 4.816858 4.816859 5.476609 19 H 3.756950 4.217100 4.234900 3.669184 3.090207 20 O 4.245904 3.668119 3.397181 3.890880 4.481214 21 O 4.630016 4.481215 3.890880 3.397182 3.668119 22 H 3.685179 3.311142 2.178591 1.113555 2.122880 23 H 3.202848 2.122880 1.113555 2.178591 3.311142 6 7 8 9 10 6 C 0.000000 7 H 2.181243 0.000000 8 H 3.444622 2.495544 0.000000 9 H 3.707037 4.142593 2.501475 0.000000 10 H 3.227018 4.767656 4.205375 2.277035 0.000000 11 H 2.128207 4.301534 5.018723 4.205376 2.501475 12 H 1.087411 2.445932 4.301534 4.767657 4.142593 13 C 3.670371 3.896159 3.670749 4.452776 4.784200 14 C 4.967535 5.761248 4.900791 4.579048 4.579048 15 C 3.392104 4.297497 4.496866 4.784199 4.452776 16 H 3.756950 3.374994 3.279842 4.663623 5.324410 17 H 5.038089 5.946415 4.787561 3.952766 3.952766 18 H 5.980914 6.710346 5.854218 5.615294 5.615294 19 H 3.142894 4.298848 5.030316 5.324409 4.663623 20 O 4.630016 4.871791 3.900511 4.281536 4.862347 21 O 4.245904 5.425785 5.188395 4.862347 4.281537 22 H 3.202848 4.745185 4.203346 2.884565 1.773534 23 H 3.685179 4.117963 2.502290 1.773534 2.884565 11 12 13 14 15 11 H 0.000000 12 H 2.495544 0.000000 13 C 4.496866 4.297497 0.000000 14 C 4.900791 5.761248 2.290677 0.000000 15 C 3.670749 3.896159 1.344447 2.290677 0.000000 16 H 5.030315 4.298847 1.068252 3.262420 2.244555 17 H 4.787561 5.946414 3.014044 1.097060 3.014044 18 H 5.854217 6.710346 2.982745 1.097913 2.982745 19 H 3.279841 3.374993 2.244555 3.262420 1.068252 20 O 5.188395 5.425784 1.405907 1.457286 2.261041 21 O 3.900510 4.871791 2.261041 1.457286 1.405907 22 H 2.502290 4.117963 3.408322 2.905126 2.925914 23 H 4.203345 4.745185 2.925914 2.905126 3.408322 16 17 18 19 20 16 H 0.000000 17 H 3.917320 0.000000 18 H 3.889534 1.863559 0.000000 19 H 2.898490 3.917320 3.889534 0.000000 20 O 2.068634 2.083850 2.083489 3.322584 0.000000 21 O 3.322584 2.083850 2.083489 2.068634 2.332359 22 H 4.186609 2.441792 3.920890 3.307559 3.417559 23 H 3.307559 2.441792 3.920890 4.186608 2.525603 21 22 23 21 O 0.000000 22 H 2.525603 0.000000 23 H 3.417558 2.272821 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733670 0.8185515 0.7865930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1753686360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.578098991443E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000526970 0.000006584 0.000119246 2 6 0.000352401 -0.000009317 -0.000003223 3 6 0.000137784 0.000004402 -0.000140894 4 6 0.000137786 -0.000004397 -0.000140892 5 6 0.000352396 0.000009317 -0.000003227 6 6 0.000526974 -0.000006587 0.000119248 7 1 0.000054150 -0.000001596 0.000022777 8 1 0.000029664 -0.000001024 0.000000530 9 1 -0.000006319 -0.000001327 -0.000011485 10 1 -0.000006319 0.000001325 -0.000011484 11 1 0.000029666 0.000001023 0.000000532 12 1 0.000054155 0.000001595 0.000022779 13 6 -0.000251424 0.000001034 0.000130984 14 6 -0.000495731 0.000000001 -0.000105413 15 6 -0.000251441 -0.000001038 0.000130969 16 1 -0.000015557 -0.000001501 0.000019555 17 1 -0.000052128 -0.000000001 -0.000007981 18 1 -0.000036557 0.000000002 -0.000019190 19 1 -0.000015558 0.000001501 0.000019554 20 8 -0.000553945 -0.000003628 -0.000043579 21 8 -0.000553942 0.000003630 -0.000043573 22 1 0.000018486 0.000001730 -0.000027618 23 1 0.000018489 -0.000001728 -0.000027617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553945 RMS 0.000168640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007512761 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04901 # 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 2.260425 0.730887 -0.621164 2 6 0 1.655498 1.420492 0.357658 3 6 0 0.924639 0.771327 1.494298 4 6 0 0.924639 -0.771366 1.494278 5 6 0 1.655498 -1.420502 0.357622 6 6 0 2.260425 -0.730871 -0.621183 7 1 0 2.781344 1.222976 -1.439080 8 1 0 1.654730 2.509359 0.378516 9 1 0 1.354673 1.138492 2.449189 10 1 0 1.354673 -1.138556 2.449159 11 1 0 1.654730 -2.509369 0.378451 12 1 0 2.781345 -1.222939 -1.439112 13 6 0 -1.096301 0.672237 -1.236624 14 6 0 -2.578638 -0.000004 0.375261 15 6 0 -1.096302 -0.672205 -1.236641 16 1 0 -0.593166 1.449248 -1.769843 17 1 0 -2.309314 -0.000018 1.438750 18 1 0 -3.652534 -0.000001 0.146912 19 1 0 -0.593167 -1.449203 -1.769881 20 8 0 -1.973439 1.166179 -0.255205 21 8 0 -1.973440 -1.166172 -0.255235 22 1 0 -0.127311 -1.136187 1.474889 23 1 0 -0.127310 1.136149 1.474919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.502227 1.499173 0.000000 4 C 2.918250 2.574937 1.542693 0.000000 5 C 2.439761 2.840994 2.574937 1.499173 0.000000 6 C 1.461759 2.439761 2.918250 2.502227 1.341486 7 H 1.087426 2.129510 3.500864 4.003666 3.388752 8 H 2.128189 1.089067 2.190607 3.541344 3.929916 9 H 3.227010 2.131788 1.109755 2.178152 3.318674 10 H 3.707032 3.318675 2.178152 1.109755 2.131788 11 H 3.444613 3.929916 3.541344 2.190607 1.089067 12 H 2.181246 3.388752 4.003666 3.500864 2.129510 13 C 3.413187 3.267112 3.398816 3.691343 3.807043 14 C 4.994357 4.466098 3.757678 3.757678 4.466098 15 C 3.689864 3.807043 3.691343 3.398816 3.267112 16 H 3.158875 3.095736 3.663048 4.229579 4.221144 17 H 5.065568 4.348143 3.325133 3.325133 4.348143 18 H 6.007265 5.498857 4.833312 4.833312 5.498857 19 H 3.770322 4.221145 4.229580 3.663049 3.095736 20 O 4.271886 3.689101 3.408156 3.900465 4.498406 21 O 4.653853 4.498407 3.900465 3.408156 3.689101 22 H 3.685198 3.311076 2.178436 1.113583 2.123094 23 H 3.202980 2.123094 1.113583 2.178436 3.311076 6 7 8 9 10 6 C 0.000000 7 H 2.181246 0.000000 8 H 3.444613 2.495535 0.000000 9 H 3.707032 4.142603 2.501399 0.000000 10 H 3.227010 4.767665 4.205340 2.277049 0.000000 11 H 2.128189 4.301521 5.018728 4.205340 2.501399 12 H 1.087426 2.445916 4.301521 4.767665 4.142603 13 C 3.689864 3.921790 3.681286 4.450830 4.782389 14 C 4.994357 5.789381 4.921211 4.590021 4.590020 15 C 3.413187 4.320745 4.505470 4.782389 4.450830 16 H 3.770322 3.398224 3.285166 4.657346 5.318908 17 H 5.065568 5.974314 4.809856 3.967618 3.967618 18 H 6.007265 6.738386 5.875167 5.627501 5.627501 19 H 3.158876 4.317094 5.033772 5.318909 4.657347 20 O 4.653853 4.900281 3.920376 4.288455 4.868441 21 O 4.271887 5.451375 5.203344 4.868442 4.288455 22 H 3.202980 4.745223 4.203298 2.884390 1.773551 23 H 3.685198 4.118155 2.502693 1.773551 2.884390 11 12 13 14 15 11 H 0.000000 12 H 2.495535 0.000000 13 C 4.505469 4.320744 0.000000 14 C 4.921212 5.789381 2.290721 0.000000 15 C 3.681286 3.921791 1.344443 2.290721 0.000000 16 H 5.033771 4.317093 1.068276 3.262499 2.244552 17 H 4.809856 5.974314 3.013462 1.097062 3.013462 18 H 5.875167 6.738386 2.983354 1.097905 2.983354 19 H 3.285166 3.398225 2.244552 3.262499 1.068276 20 O 5.203344 5.451375 1.405892 1.457305 2.261027 21 O 3.920376 4.900281 2.261027 1.457305 1.405892 22 H 2.502693 4.118155 3.400242 2.917036 2.916611 23 H 4.203298 4.745223 2.916611 2.917036 3.400242 16 17 18 19 20 16 H 0.000000 17 H 3.916708 0.000000 18 H 3.890245 1.863622 0.000000 19 H 2.898451 3.916709 3.890245 0.000000 20 O 2.068673 2.083822 2.083515 3.322592 0.000000 21 O 3.322592 2.083822 2.083515 2.068673 2.332352 22 H 4.174899 2.460350 3.934672 3.292952 3.420863 23 H 3.292952 2.460350 3.934672 4.174900 2.530301 21 22 23 21 O 0.000000 22 H 2.530301 0.000000 23 H 3.420864 2.272336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781111 0.8121495 0.7797659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8059566030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.579104607074E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 0.000489847 0.000008003 0.000112467 2 6 0.000316935 -0.000011426 -0.000014512 3 6 0.000105842 0.000005047 -0.000151004 4 6 0.000105841 -0.000005044 -0.000151006 5 6 0.000316940 0.000011427 -0.000014507 6 6 0.000489840 -0.000008006 0.000112463 7 1 0.000050354 -0.000001885 0.000023158 8 1 0.000026438 -0.000001219 -0.000000443 9 1 -0.000009141 -0.000001560 -0.000013556 10 1 -0.000009141 0.000001562 -0.000013557 11 1 0.000026436 0.000001220 -0.000000445 12 1 0.000050349 0.000001885 0.000023156 13 6 -0.000215298 0.000001003 0.000141931 14 6 -0.000459909 0.000000002 -0.000099870 15 6 -0.000215279 -0.000001006 0.000141947 16 1 -0.000012912 -0.000001773 0.000020799 17 1 -0.000050434 0.000000002 -0.000008656 18 1 -0.000031979 -0.000000002 -0.000019429 19 1 -0.000012910 0.000001773 0.000020799 20 8 -0.000497860 -0.000004555 -0.000026784 21 8 -0.000497863 0.000004555 -0.000026790 22 1 0.000016954 0.000001801 -0.000028079 23 1 0.000016951 -0.000001801 -0.000028081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497863 RMS 0.000154269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009627359 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30667 # 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 2.275573 0.730888 -0.618047 2 6 0 1.664926 1.420497 0.357207 3 6 0 0.927473 0.771329 1.489569 4 6 0 0.927473 -0.771368 1.489549 5 6 0 1.664926 -1.420507 0.357170 6 6 0 2.275573 -0.730872 -0.618066 7 1 0 2.801280 1.222969 -1.432919 8 1 0 1.664218 2.509361 0.378140 9 1 0 1.351988 1.138491 2.446936 10 1 0 1.351989 -1.138555 2.446907 11 1 0 1.664217 -2.509371 0.378075 12 1 0 2.801279 -1.222933 -1.432951 13 6 0 -1.102428 0.672235 -1.232254 14 6 0 -2.592715 -0.000005 0.372349 15 6 0 -1.102428 -0.672203 -1.232271 16 1 0 -0.596524 1.449227 -1.762924 17 1 0 -2.327809 -0.000018 1.436949 18 1 0 -3.665620 -0.000001 0.139414 19 1 0 -0.596524 -1.449182 -1.762961 20 8 0 -1.984784 1.166175 -0.255539 21 8 0 -1.984784 -1.166168 -0.255569 22 1 0 -0.124460 -1.135970 1.464268 23 1 0 -0.124460 1.135932 1.464297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.502210 1.499167 0.000000 4 C 2.918237 2.574939 1.542697 0.000000 5 C 2.439762 2.841004 2.574939 1.499167 0.000000 6 C 1.461760 2.439762 2.918237 2.502210 1.341481 7 H 1.087441 2.129522 3.500866 4.003667 3.388758 8 H 2.128171 1.089065 2.190621 3.541357 3.929924 9 H 3.226961 2.131766 1.109763 2.178157 3.318663 10 H 3.706989 3.318663 2.178157 1.109763 2.131766 11 H 3.444604 3.929924 3.541357 2.190621 1.089065 12 H 2.181250 3.388758 4.003667 3.500866 2.129522 13 C 3.433887 3.277885 3.396857 3.689539 3.816292 14 C 5.021485 4.488381 3.772911 3.772911 4.488381 15 C 3.709020 3.816292 3.689539 3.396857 3.277885 16 H 3.174223 3.099990 3.655246 4.222818 4.224255 17 H 5.093953 4.373287 3.345834 3.345834 4.373287 18 H 6.033715 5.520867 4.849161 4.849162 5.520867 19 H 3.783183 4.224255 4.222817 3.655246 3.099989 20 O 4.297852 3.709518 3.417974 3.909046 4.515165 21 O 4.677698 4.515165 3.909046 3.417974 3.709518 22 H 3.685288 3.311044 2.178300 1.113614 2.123330 23 H 3.203182 2.123330 1.113614 2.178300 3.311044 6 7 8 9 10 6 C 0.000000 7 H 2.181250 0.000000 8 H 3.444604 2.495526 0.000000 9 H 3.706989 4.142567 2.501338 0.000000 10 H 3.226960 4.767629 4.205303 2.277046 0.000000 11 H 2.128171 4.301509 5.018733 4.205303 2.501338 12 H 1.087441 2.445902 4.301509 4.767630 4.142567 13 C 3.709019 3.947469 3.690898 4.447246 4.779052 14 C 5.021485 5.818061 4.941500 4.600083 4.600084 15 C 3.433887 4.344062 4.513325 4.779052 4.447246 16 H 3.783183 3.421281 3.289224 4.649320 5.311873 17 H 5.093953 6.003281 4.832632 3.982108 3.982108 18 H 6.033715 6.766733 5.895851 5.638901 5.638902 19 H 3.174223 4.335250 5.036401 5.311873 4.649320 20 O 4.677697 4.929083 3.939659 4.293971 4.873299 21 O 4.297852 5.477275 5.217884 4.873298 4.293971 22 H 3.203182 4.745338 4.203270 2.884217 1.773552 23 H 3.685288 4.118420 2.503081 1.773552 2.884218 11 12 13 14 15 11 H 0.000000 12 H 2.495526 0.000000 13 C 4.513325 4.344061 0.000000 14 C 4.941500 5.818061 2.290766 0.000000 15 C 3.690898 3.947468 1.344438 2.290766 0.000000 16 H 5.036400 4.335249 1.068301 3.262582 2.244549 17 H 4.832632 6.003281 3.012993 1.097064 3.012993 18 H 5.895850 6.766733 2.983844 1.097899 2.983844 19 H 3.289223 3.421280 2.244549 3.262582 1.068301 20 O 5.217884 5.477274 1.405881 1.457325 2.261015 21 O 3.939659 4.929082 2.261015 1.457325 1.405881 22 H 2.503080 4.118420 3.390760 2.928308 2.905654 23 H 4.203270 4.745338 2.905653 2.928307 3.390759 16 17 18 19 20 16 H 0.000000 17 H 3.916229 0.000000 18 H 3.890823 1.863688 0.000000 19 H 2.898409 3.916229 3.890823 0.000000 20 O 2.068719 2.083791 2.083546 3.322601 0.000000 21 O 3.322601 2.083791 2.083546 2.068719 2.332342 22 H 4.161833 2.479088 3.947844 3.276577 3.423216 23 H 3.276576 2.479088 3.947843 4.161833 2.533684 21 22 23 21 O 0.000000 22 H 2.533684 0.000000 23 H 3.423215 2.271901 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833358 0.8060284 0.7731380 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4588119839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.580030224393E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-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 0.000454579 0.000009389 0.000107055 2 6 0.000285872 -0.000013463 -0.000022988 3 6 0.000080451 0.000005649 -0.000156956 4 6 0.000080454 -0.000005643 -0.000156954 5 6 0.000285866 0.000013463 -0.000022992 6 6 0.000454583 -0.000009391 0.000107056 7 1 0.000046553 -0.000002166 0.000023521 8 1 0.000023615 -0.000001411 -0.000001172 9 1 -0.000011237 -0.000001781 -0.000015289 10 1 -0.000011238 0.000001779 -0.000015288 11 1 0.000023617 0.000001411 -0.000001171 12 1 0.000046559 0.000002165 0.000023523 13 6 -0.000186105 0.000000967 0.000147625 14 6 -0.000424996 0.000000001 -0.000093848 15 6 -0.000186121 -0.000000972 0.000147612 16 1 -0.000010948 -0.000002007 0.000021421 17 1 -0.000048284 -0.000000002 -0.000009417 18 1 -0.000027610 0.000000002 -0.000019086 19 1 -0.000010951 0.000002006 0.000021421 20 8 -0.000448248 -0.000005382 -0.000014045 21 8 -0.000448245 0.000005384 -0.000014036 22 1 0.000015915 0.000001861 -0.000027997 23 1 0.000015919 -0.000001859 -0.000027996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454583 RMS 0.000141535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956522 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56435 # 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 2.290863 0.730889 -0.614899 2 6 0 1.674129 1.420502 0.356510 3 6 0 0.929762 0.771331 1.484330 4 6 0 0.929762 -0.771370 1.484309 5 6 0 1.674129 -1.420511 0.356473 6 6 0 2.290863 -0.730873 -0.614918 7 1 0 2.821629 1.222963 -1.426507 8 1 0 1.673421 2.509364 0.377488 9 1 0 1.348480 1.138480 2.444262 10 1 0 1.348480 -1.138544 2.444232 11 1 0 1.673420 -2.509374 0.377423 12 1 0 2.821629 -1.222927 -1.426539 13 6 0 -1.108153 0.672233 -1.227427 14 6 0 -2.606821 -0.000004 0.369417 15 6 0 -1.108154 -0.672201 -1.227444 16 1 0 -0.599370 1.449205 -1.755419 17 1 0 -2.346799 -0.000018 1.435224 18 1 0 -3.678611 -0.000001 0.131433 19 1 0 -0.599371 -1.449160 -1.755457 20 8 0 -1.995892 1.166169 -0.255612 21 8 0 -1.995893 -1.166162 -0.255642 22 1 0 -0.122106 -1.135777 1.452870 23 1 0 -0.122106 1.135740 1.452900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.502197 1.499161 0.000000 4 C 2.918228 2.574940 1.542701 0.000000 5 C 2.439763 2.841013 2.574940 1.499161 0.000000 6 C 1.461762 2.439763 2.918228 2.502197 1.341477 7 H 1.087455 2.129537 3.500872 4.003671 3.388765 8 H 2.128154 1.089064 2.190635 3.541369 3.929931 9 H 3.226868 2.131735 1.109772 2.178155 3.318636 10 H 3.706906 3.318637 2.178155 1.109772 2.131735 11 H 3.444596 3.929931 3.541369 2.190635 1.089064 12 H 2.181254 3.388765 4.003671 3.500872 2.129537 13 C 3.454264 3.287835 3.393603 3.686543 3.824841 14 C 5.048800 4.510492 3.787533 3.787533 4.510492 15 C 3.727893 3.824841 3.686543 3.393603 3.287835 16 H 3.189077 3.103203 3.646057 4.214859 4.226601 17 H 5.123000 4.398791 3.366488 3.366488 4.398791 18 H 6.060184 5.542591 4.864400 4.864400 5.542591 19 H 3.795647 4.226602 4.214860 3.646057 3.103203 20 O 4.323751 3.729401 3.426769 3.916738 4.531514 21 O 4.701504 4.531514 3.916738 3.426769 3.729402 22 H 3.685448 3.311047 2.178182 1.113646 2.123587 23 H 3.203453 2.123587 1.113646 2.178182 3.311047 6 7 8 9 10 6 C 0.000000 7 H 2.181254 0.000000 8 H 3.444596 2.495518 0.000000 9 H 3.706905 4.142482 2.501292 0.000000 10 H 3.226868 4.767548 4.205264 2.277024 0.000000 11 H 2.128154 4.301498 5.018737 4.205264 2.501292 12 H 1.087455 2.445890 4.301498 4.767547 4.142482 13 C 3.727893 3.973176 3.699724 4.442267 4.774415 14 C 5.048800 5.847141 4.961598 4.609288 4.609288 15 C 3.454265 4.367433 4.520544 4.774416 4.442267 16 H 3.795647 3.444214 3.292235 4.639827 5.303550 17 H 5.123000 6.033062 4.855715 3.996176 3.996176 18 H 6.060184 6.795289 5.916223 5.649510 5.649510 19 H 3.189078 4.353355 5.038348 5.303550 4.639827 20 O 4.701504 4.958098 3.958389 4.298246 4.877057 21 O 4.323752 5.503396 5.232036 4.877058 4.298245 22 H 3.203453 4.745529 4.203262 2.884047 1.773536 23 H 3.685449 4.118758 2.503451 1.773536 2.884047 11 12 13 14 15 11 H 0.000000 12 H 2.495518 0.000000 13 C 4.520544 4.367432 0.000000 14 C 4.961599 5.847142 2.290811 0.000000 15 C 3.699724 3.973177 1.344433 2.290811 0.000000 16 H 5.038347 4.353354 1.068327 3.262667 2.244545 17 H 4.855715 6.033062 3.012619 1.097067 3.012619 18 H 5.916224 6.795289 2.984234 1.097894 2.984234 19 H 3.292235 3.444214 2.244545 3.262667 1.068327 20 O 5.232036 5.503395 1.405872 1.457345 2.261004 21 O 3.958390 4.958099 2.261004 1.457345 1.405872 22 H 2.503451 4.118758 3.380115 2.938989 2.893316 23 H 4.203263 4.745530 2.893316 2.938989 3.380116 16 17 18 19 20 16 H 0.000000 17 H 3.915860 0.000000 18 H 3.891290 1.863758 0.000000 19 H 2.898365 3.915860 3.891290 0.000000 20 O 2.068769 2.083759 2.083579 3.322612 0.000000 21 O 3.322612 2.083759 2.083579 2.068769 2.332331 22 H 4.147654 2.497902 3.960418 3.258735 3.424754 23 H 3.258735 2.497902 3.960418 4.147655 2.535944 21 22 23 21 O 0.000000 22 H 2.535944 0.000000 23 H 3.424755 2.271517 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889828 0.8001608 0.7666988 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1316063702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580883580332E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000420776 0.000010684 0.000102643 2 6 0.000258553 -0.000015350 -0.000028969 3 6 0.000060952 0.000006172 -0.000158978 4 6 0.000060948 -0.000006170 -0.000158981 5 6 0.000258559 0.000015351 -0.000028962 6 6 0.000420772 -0.000010688 0.000102641 7 1 0.000042763 -0.000002425 0.000023807 8 1 0.000021143 -0.000001588 -0.000001688 9 1 -0.000012639 -0.000001970 -0.000016645 10 1 -0.000012638 0.000001973 -0.000016646 11 1 0.000021140 0.000001589 -0.000001689 12 1 0.000042757 0.000002424 0.000023806 13 6 -0.000162950 0.000000935 0.000148444 14 6 -0.000391007 0.000000003 -0.000087436 15 6 -0.000162931 -0.000000936 0.000148459 16 1 -0.000009560 -0.000002183 0.000021446 17 1 -0.000045736 0.000000002 -0.000010112 18 1 -0.000023568 -0.000000002 -0.000018282 19 1 -0.000009556 0.000002183 0.000021447 20 8 -0.000404152 -0.000006052 -0.000004754 21 8 -0.000404154 0.000006049 -0.000004761 22 1 0.000015267 0.000001895 -0.000027394 23 1 0.000015263 -0.000001895 -0.000027396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420776 RMS 0.000130026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014411025 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82205 # 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 2.306261 0.730890 -0.611698 2 6 0 1.683133 1.420505 0.355615 3 6 0 0.931600 0.771333 1.478665 4 6 0 0.931600 -0.771371 1.478645 5 6 0 1.683132 -1.420515 0.355578 6 6 0 2.306261 -0.730875 -0.611717 7 1 0 2.842310 1.222958 -1.419849 8 1 0 1.682367 2.509366 0.376606 9 1 0 1.344298 1.138460 2.441222 10 1 0 1.344299 -1.138523 2.441192 11 1 0 1.682366 -2.509376 0.376541 12 1 0 2.842309 -1.222922 -1.419882 13 6 0 -1.113580 0.672230 -1.222259 14 6 0 -2.620894 -0.000004 0.366491 15 6 0 -1.113581 -0.672199 -1.222276 16 1 0 -0.601859 1.449182 -1.747488 17 1 0 -2.366093 -0.000018 1.433560 18 1 0 -3.691471 -0.000001 0.123128 19 1 0 -0.601859 -1.449137 -1.747525 20 8 0 -2.006785 1.166163 -0.255473 21 8 0 -2.006785 -1.166156 -0.255503 22 1 0 -0.120150 -1.135610 1.440846 23 1 0 -0.120150 1.135573 1.440874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.502188 1.499155 0.000000 4 C 2.918221 2.574941 1.542704 0.000000 5 C 2.439765 2.841020 2.574941 1.499155 0.000000 6 C 1.461765 2.439765 2.918221 2.502188 1.341474 7 H 1.087469 2.129552 3.500880 4.003677 3.388773 8 H 2.128136 1.089063 2.190649 3.541381 3.929937 9 H 3.226732 2.131693 1.109783 2.178148 3.318594 10 H 3.706779 3.318594 2.178148 1.109783 2.131693 11 H 3.444588 3.929937 3.541381 2.190649 1.089063 12 H 2.181259 3.388773 4.003677 3.500880 2.129552 13 C 3.474413 3.297151 3.389333 3.682612 3.832852 14 C 5.076211 4.532396 3.801593 3.801593 4.532395 15 C 3.746569 3.832852 3.682612 3.389333 3.297151 16 H 3.203611 3.105648 3.635800 4.205983 4.228384 17 H 5.152494 4.424486 3.387004 3.387004 4.424486 18 H 6.086622 5.564014 4.879060 4.879060 5.564014 19 H 3.807858 4.228384 4.205982 3.635800 3.105648 20 O 4.349566 3.748814 3.434710 3.923686 4.547501 21 O 4.725254 4.547502 3.923685 3.434710 3.748814 22 H 3.685679 3.311084 2.178082 1.113678 2.123865 23 H 3.203793 2.123865 1.113678 2.178082 3.311084 6 7 8 9 10 6 C 0.000000 7 H 2.181259 0.000000 8 H 3.444588 2.495509 0.000000 9 H 3.706780 4.142348 2.501262 0.000000 10 H 3.226732 4.767418 4.205222 2.276982 0.000000 11 H 2.128136 4.301489 5.018742 4.205223 2.501262 12 H 1.087469 2.445880 4.301489 4.767418 4.142348 13 C 3.746569 3.998926 3.707932 4.436173 4.768739 14 C 5.076211 5.876499 4.981475 4.617722 4.617723 15 C 3.474412 4.390868 4.527262 4.768739 4.436173 16 H 3.807858 3.467106 3.294459 4.629187 5.294222 17 H 5.152494 6.063421 4.878953 4.009802 4.009803 18 H 6.086621 6.823980 5.936271 5.659384 5.659384 19 H 3.203611 4.371471 5.039778 5.294222 4.629186 20 O 4.725254 4.987255 3.976627 4.301475 4.879891 21 O 4.349566 5.529674 5.245843 4.879891 4.301475 22 H 3.203793 4.745797 4.203275 2.883879 1.773503 23 H 3.685678 4.119168 2.503805 1.773503 2.883879 11 12 13 14 15 11 H 0.000000 12 H 2.495509 0.000000 13 C 4.527262 4.390868 0.000000 14 C 4.981475 5.876499 2.290856 0.000000 15 C 3.707931 3.998926 1.344429 2.290856 0.000000 16 H 5.039778 4.371471 1.068353 3.262752 2.244540 17 H 4.878953 6.063421 3.012321 1.097069 3.012321 18 H 5.936270 6.823979 2.984541 1.097889 2.984541 19 H 3.294457 3.467105 2.244540 3.262752 1.068353 20 O 5.245842 5.529673 1.405866 1.457366 2.260994 21 O 3.976626 4.987255 2.260994 1.457366 1.405866 22 H 2.503805 4.119168 3.368578 2.949162 2.879908 23 H 4.203275 4.745796 2.879908 2.949162 3.368577 16 17 18 19 20 16 H 0.000000 17 H 3.915581 0.000000 18 H 3.891663 1.863829 0.000000 19 H 2.898318 3.915581 3.891663 0.000000 20 O 2.068823 2.083726 2.083614 3.322624 0.000000 21 O 3.322624 2.083726 2.083614 2.068823 2.332319 22 H 4.132634 2.516720 3.972445 3.239761 3.425645 23 H 3.239761 2.516720 3.972445 4.132633 2.537305 21 22 23 21 O 0.000000 22 H 2.537306 0.000000 23 H 3.425644 2.271183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949866 0.7945093 0.7604286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8212005057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.581670071427E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-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=2.39D-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 0.000388051 0.000011861 0.000098867 2 6 0.000234425 -0.000017028 -0.000032711 3 6 0.000046652 0.000006598 -0.000157343 4 6 0.000046658 -0.000006592 -0.000157338 5 6 0.000234417 0.000017029 -0.000032719 6 6 0.000388056 -0.000011863 0.000098869 7 1 0.000038959 -0.000002652 0.000023948 8 1 0.000018960 -0.000001746 -0.000002022 9 1 -0.000013391 -0.000002130 -0.000017608 10 1 -0.000013391 0.000002127 -0.000017606 11 1 0.000018964 0.000001746 -0.000002020 12 1 0.000038965 0.000002652 0.000023950 13 6 -0.000144826 0.000000897 0.000144932 14 6 -0.000357918 -0.000000001 -0.000080701 15 6 -0.000144845 -0.000000903 0.000144918 16 1 -0.000008625 -0.000002293 0.000020911 17 1 -0.000042835 -0.000000002 -0.000010624 18 1 -0.000019936 0.000000002 -0.000017116 19 1 -0.000008629 0.000002292 0.000020911 20 8 -0.000364748 -0.000006511 0.000001567 21 8 -0.000364743 0.000006515 0.000001575 22 1 0.000014888 0.000001901 -0.000026320 23 1 0.000014893 -0.000001900 -0.000026318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388056 RMS 0.000119404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016986889 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07976 # 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 2.321744 0.730892 -0.608424 2 6 0 1.691974 1.420508 0.354574 3 6 0 0.933097 0.771335 1.472665 4 6 0 0.933097 -0.771373 1.472645 5 6 0 1.691974 -1.420517 0.354537 6 6 0 2.321744 -0.730876 -0.608443 7 1 0 2.863245 1.222955 -1.412954 8 1 0 1.691095 2.509368 0.375543 9 1 0 1.339609 1.138428 2.437878 10 1 0 1.339608 -1.138492 2.437848 11 1 0 1.691095 -2.509378 0.375478 12 1 0 2.863245 -1.222918 -1.412985 13 6 0 -1.118824 0.672228 -1.216870 14 6 0 -2.634890 -0.000004 0.363593 15 6 0 -1.118824 -0.672197 -1.216888 16 1 0 -0.604151 1.449157 -1.739296 17 1 0 -2.385519 -0.000018 1.431946 18 1 0 -3.704179 -0.000001 0.114651 19 1 0 -0.604152 -1.449113 -1.739333 20 8 0 -2.017495 1.166156 -0.255170 21 8 0 -2.017495 -1.166149 -0.255200 22 1 0 -0.118481 -1.135468 1.428345 23 1 0 -0.118481 1.135431 1.428375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.502180 1.499149 0.000000 4 C 2.918216 2.574941 1.542708 0.000000 5 C 2.439767 2.841025 2.574941 1.499149 0.000000 6 C 1.461768 2.439767 2.918216 2.502180 1.341471 7 H 1.087482 2.129567 3.500890 4.003685 3.388782 8 H 2.128118 1.089062 2.190661 3.541392 3.929942 9 H 3.226550 2.131639 1.109795 2.178134 3.318534 10 H 3.706610 3.318535 2.178134 1.109795 2.131639 11 H 3.444580 3.929942 3.541392 2.190661 1.089062 12 H 2.181265 3.388782 4.003685 3.500890 2.129567 13 C 3.494446 3.306047 3.384346 3.678023 3.840506 14 C 5.103651 4.554086 3.815172 3.815172 4.554086 15 C 3.765155 3.840507 3.678023 3.384346 3.306047 16 H 3.218018 3.107621 3.624813 4.196481 4.229818 17 H 5.182245 4.450233 3.407324 3.407324 4.450234 18 H 6.113002 5.585149 4.893209 4.893209 5.585149 19 H 3.819980 4.229819 4.196481 3.624813 3.107621 20 O 4.375299 3.767844 3.441989 3.930058 4.563199 21 O 4.748950 4.563199 3.930058 3.441989 3.767844 22 H 3.685977 3.311155 2.177999 1.113707 2.124162 23 H 3.204200 2.124162 1.113707 2.177999 3.311156 6 7 8 9 10 6 C 0.000000 7 H 2.181265 0.000000 8 H 3.444580 2.495499 0.000000 9 H 3.706610 4.142163 2.501248 0.000000 10 H 3.226551 4.767239 4.205178 2.276919 0.000000 11 H 2.128118 4.301480 5.018746 4.205178 2.501248 12 H 1.087482 2.445873 4.301480 4.767239 4.142163 13 C 3.765155 4.024751 3.715711 4.429268 4.762306 14 C 5.103651 5.906034 5.001124 4.625509 4.625508 15 C 3.494447 4.414398 4.533634 4.762307 4.429268 16 H 3.819979 3.490058 3.296172 4.617741 5.284190 17 H 5.182245 6.094148 4.902223 4.023001 4.023000 18 H 6.113002 6.852756 5.956004 5.668615 5.668615 19 H 3.218019 4.389682 5.040876 5.284190 4.617741 20 O 4.748950 5.016504 3.994453 4.303884 4.881996 21 O 4.375299 5.556063 5.259364 4.881997 4.303884 22 H 3.204200 4.746138 4.203307 2.883711 1.773451 23 H 3.685977 4.119648 2.504141 1.773451 2.883710 11 12 13 14 15 11 H 0.000000 12 H 2.495499 0.000000 13 C 4.533634 4.414398 0.000000 14 C 5.001124 5.906034 2.290899 0.000000 15 C 3.715711 4.024751 1.344425 2.290899 0.000000 16 H 5.040876 4.389682 1.068380 3.262838 2.244536 17 H 4.902223 6.094148 3.012086 1.097071 3.012086 18 H 5.956004 6.852756 2.984779 1.097885 2.984779 19 H 3.296172 3.490059 2.244536 3.262838 1.068380 20 O 5.259364 5.556063 1.405860 1.457386 2.260985 21 O 3.994454 5.016504 2.260985 1.457386 1.405860 22 H 2.504141 4.119648 3.356429 2.958934 2.865757 23 H 4.203307 4.746139 2.865758 2.958934 3.356430 16 17 18 19 20 16 H 0.000000 17 H 3.915374 0.000000 18 H 3.891960 1.863902 0.000000 19 H 2.898270 3.915374 3.891960 0.000000 20 O 2.068879 2.083690 2.083649 3.322636 0.000000 21 O 3.322636 2.083690 2.083649 2.068879 2.332306 22 H 4.117052 2.535492 3.984007 3.220006 3.426070 23 H 3.220006 2.535492 3.984007 4.117053 2.538015 21 22 23 21 O 0.000000 22 H 2.538015 0.000000 23 H 3.426070 2.270900 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012764 0.7890292 0.7543012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5238472918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.582393274368E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-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 0.000356115 0.000012872 0.000095409 2 6 0.000212942 -0.000018447 -0.000034501 3 6 0.000036861 0.000006905 -0.000152365 4 6 0.000036857 -0.000006903 -0.000152369 5 6 0.000212951 0.000018448 -0.000034492 6 6 0.000356109 -0.000012875 0.000095406 7 1 0.000035170 -0.000002841 0.000023903 8 1 0.000017035 -0.000001880 -0.000002192 9 1 -0.000013557 -0.000002245 -0.000018167 10 1 -0.000013556 0.000002248 -0.000018169 11 1 0.000017030 0.000001880 -0.000002194 12 1 0.000035164 0.000002841 0.000023902 13 6 -0.000130904 0.000000866 0.000137578 14 6 -0.000325699 0.000000003 -0.000073678 15 6 -0.000130889 -0.000000867 0.000137588 16 1 -0.000008055 -0.000002328 0.000019868 17 1 -0.000039633 0.000000002 -0.000010872 18 1 -0.000016761 -0.000000002 -0.000015673 19 1 -0.000008051 0.000002328 0.000019868 20 8 -0.000329265 -0.000006748 0.000005404 21 8 -0.000329269 0.000006745 0.000005397 22 1 0.000014705 0.000001879 -0.000024824 23 1 0.000014700 -0.000001878 -0.000024827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356115 RMS 0.000109403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019729131 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33748 # 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 2.337299 0.730893 -0.605056 2 6 0 1.700703 1.420510 0.353439 3 6 0 0.934366 0.771336 1.466422 4 6 0 0.934366 -0.771374 1.466402 5 6 0 1.700703 -1.420520 0.353402 6 6 0 2.337298 -0.730878 -0.605076 7 1 0 2.884373 1.222952 -1.405827 8 1 0 1.699656 2.509371 0.374351 9 1 0 1.334579 1.138386 2.434297 10 1 0 1.334580 -1.138449 2.434267 11 1 0 1.699654 -2.509381 0.374285 12 1 0 2.884372 -1.222916 -1.405860 13 6 0 -1.124005 0.672226 -1.211383 14 6 0 -2.648778 -0.000004 0.360743 15 6 0 -1.124005 -0.672195 -1.211400 16 1 0 -0.606419 1.449132 -1.731010 17 1 0 -2.404922 -0.000018 1.430371 18 1 0 -3.716731 -0.000001 0.106149 19 1 0 -0.606420 -1.449088 -1.731048 20 8 0 -2.028067 1.166150 -0.254754 21 8 0 -2.028067 -1.166143 -0.254784 22 1 0 -0.116983 -1.135351 1.415525 23 1 0 -0.116983 1.135314 1.415553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.502175 1.499144 0.000000 4 C 2.918213 2.574940 1.542710 0.000000 5 C 2.439770 2.841030 2.574940 1.499144 0.000000 6 C 1.461772 2.439770 2.918213 2.502175 1.341469 7 H 1.087495 2.129582 3.500900 4.003694 3.388791 8 H 2.128100 1.089061 2.190674 3.541402 3.929946 9 H 3.226324 2.131574 1.109810 2.178113 3.318459 10 H 3.706396 3.318458 2.178113 1.109810 2.131574 11 H 3.444572 3.929946 3.541402 2.190674 1.089061 12 H 2.181271 3.388791 4.003694 3.500900 2.129582 13 C 3.514499 3.314751 3.378958 3.673065 3.848001 14 C 5.131077 4.575577 3.828370 3.828370 4.575577 15 C 3.783773 3.848002 3.673065 3.378958 3.314751 16 H 3.232509 3.109431 3.613447 4.186660 4.231134 17 H 5.212087 4.475918 3.427409 3.427409 4.475918 18 H 6.139324 5.606032 4.906935 4.906935 5.606032 19 H 3.832186 4.231134 4.186659 3.613447 3.109431 20 O 4.400975 3.786598 3.448816 3.936037 4.578694 21 O 4.772615 4.578694 3.936037 3.448816 3.786597 22 H 3.686342 3.311259 2.177931 1.113734 2.124478 23 H 3.204672 2.124478 1.113734 2.177931 3.311259 6 7 8 9 10 6 C 0.000000 7 H 2.181271 0.000000 8 H 3.444572 2.495488 0.000000 9 H 3.706397 4.141927 2.501251 0.000000 10 H 3.226323 4.767011 4.205130 2.276835 0.000000 11 H 2.128100 4.301472 5.018751 4.205131 2.501251 12 H 1.087495 2.445868 4.301472 4.767012 4.141927 13 C 3.783773 4.050704 3.723266 4.421869 4.755413 14 C 5.131076 5.935668 5.020560 4.632785 4.632786 15 C 3.514498 4.438071 4.539827 4.755412 4.421869 16 H 3.832186 3.513194 3.297671 4.605847 5.273765 17 H 5.212087 6.125056 4.925420 4.035802 4.035803 18 H 6.139324 6.881588 5.975460 5.677317 5.677318 19 H 3.232509 4.408083 5.041833 5.273764 4.605847 20 O 4.772615 5.045816 4.011973 4.305712 4.883585 21 O 4.400974 5.582539 5.272677 4.883584 4.305712 22 H 3.204672 4.746552 4.203358 2.883541 1.773382 23 H 3.686341 4.120195 2.504458 1.773382 2.883542 11 12 13 14 15 11 H 0.000000 12 H 2.495488 0.000000 13 C 4.539826 4.438071 0.000000 14 C 5.020560 5.935667 2.290940 0.000000 15 C 3.723265 4.050703 1.344421 2.290940 0.000000 16 H 5.041832 4.408082 1.068406 3.262922 2.244531 17 H 4.925420 6.125056 3.011897 1.097073 3.011897 18 H 5.975459 6.881588 2.984963 1.097880 2.984963 19 H 3.297670 3.513193 2.244531 3.262922 1.068406 20 O 5.272677 5.582538 1.405855 1.457407 2.260976 21 O 4.011972 5.045815 2.260976 1.457407 1.405855 22 H 2.504458 4.120195 3.343961 2.968428 2.851200 23 H 4.203357 4.746551 2.851199 2.968427 3.343960 16 17 18 19 20 16 H 0.000000 17 H 3.915224 0.000000 18 H 3.892195 1.863976 0.000000 19 H 2.898220 3.915224 3.892195 0.000000 20 O 2.068935 2.083654 2.083686 3.322648 0.000000 21 O 3.322648 2.083654 2.083686 2.068935 2.332293 22 H 4.101193 2.554186 3.995206 3.199827 3.426219 23 H 3.199827 2.554185 3.995205 4.101192 2.538329 21 22 23 21 O 0.000000 22 H 2.538330 0.000000 23 H 3.426218 2.270666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077773 0.7836719 0.7482866 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2354152926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.583055489665E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-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 0.000324751 0.000013696 0.000091974 2 6 0.000193659 -0.000019573 -0.000034579 3 6 0.000030802 0.000007100 -0.000144458 4 6 0.000030806 -0.000007093 -0.000144454 5 6 0.000193650 0.000019574 -0.000034588 6 6 0.000324754 -0.000013698 0.000091975 7 1 0.000031383 -0.000002987 0.000023633 8 1 0.000015313 -0.000001986 -0.000002227 9 1 -0.000013216 -0.000002323 -0.000018343 10 1 -0.000013216 0.000002321 -0.000018340 11 1 0.000015319 0.000001986 -0.000002225 12 1 0.000031390 0.000002986 0.000023634 13 6 -0.000120234 0.000000830 0.000127050 14 6 -0.000294332 -0.000000001 -0.000066405 15 6 -0.000120255 -0.000000836 0.000127035 16 1 -0.000007737 -0.000002289 0.000018385 17 1 -0.000036182 -0.000000001 -0.000010808 18 1 -0.000014067 0.000000003 -0.000014033 19 1 -0.000007740 0.000002288 0.000018385 20 8 -0.000297051 -0.000006743 0.000007182 21 8 -0.000297047 0.000006746 0.000007188 22 1 0.000014622 0.000001832 -0.000022992 23 1 0.000014627 -0.000001833 -0.000022990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324754 RMS 0.000099838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022504845 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59520 # 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 2.352917 0.730896 -0.601577 2 6 0 1.709371 1.420513 0.352262 3 6 0 0.935525 0.771337 1.460029 4 6 0 0.935525 -0.771376 1.460009 5 6 0 1.709371 -1.420522 0.352225 6 6 0 2.352917 -0.730880 -0.601596 7 1 0 2.905634 1.222951 -1.398483 8 1 0 1.708104 2.509373 0.373081 9 1 0 1.329380 1.138333 2.430548 10 1 0 1.329380 -1.138396 2.430518 11 1 0 1.708104 -2.509383 0.373016 12 1 0 2.905634 -1.222915 -1.398514 13 6 0 -1.129249 0.672225 -1.205918 14 6 0 -2.662535 -0.000004 0.357964 15 6 0 -1.129250 -0.672194 -1.205936 16 1 0 -0.608833 1.449107 -1.722800 17 1 0 -2.424157 -0.000018 1.428828 18 1 0 -3.729132 0.000000 0.097765 19 1 0 -0.608834 -1.449063 -1.722838 20 8 0 -2.038548 1.166144 -0.254274 21 8 0 -2.038549 -1.166137 -0.254304 22 1 0 -0.115541 -1.135257 1.402527 23 1 0 -0.115541 1.135221 1.402557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.502170 1.499138 0.000000 4 C 2.918211 2.574940 1.542713 0.000000 5 C 2.439772 2.841035 2.574940 1.499138 0.000000 6 C 1.461776 2.439772 2.918211 2.502170 1.341467 7 H 1.087507 2.129596 3.500910 4.003703 3.388800 8 H 2.128081 1.089060 2.190685 3.541412 3.929951 9 H 3.226053 2.131499 1.109826 2.178085 3.318366 10 H 3.706141 3.318366 2.178085 1.109826 2.131499 11 H 3.444564 3.929951 3.541412 2.190685 1.089060 12 H 2.181279 3.388800 4.003703 3.500910 2.129596 13 C 3.534707 3.323497 3.373483 3.668029 3.855537 14 C 5.158459 4.596898 3.841296 3.841296 4.596898 15 C 3.802551 3.855538 3.668030 3.373483 3.323497 16 H 3.247296 3.111394 3.602057 4.176823 4.232561 17 H 5.241872 4.501440 3.447234 3.447234 4.501440 18 H 6.165599 5.626717 4.920340 4.920340 5.626717 19 H 3.844660 4.232562 4.176824 3.602057 3.111394 20 O 4.426627 3.805193 3.455404 3.941809 4.594081 21 O 4.796281 4.594082 3.941809 3.455404 3.805193 22 H 3.686766 3.311392 2.177877 1.113756 2.124810 23 H 3.205202 2.124810 1.113756 2.177877 3.311393 6 7 8 9 10 6 C 0.000000 7 H 2.181279 0.000000 8 H 3.444564 2.495476 0.000000 9 H 3.706141 4.141643 2.501270 0.000000 10 H 3.226053 4.766737 4.205080 2.276729 0.000000 11 H 2.128081 4.301465 5.018756 4.205080 2.501270 12 H 1.087507 2.445865 4.301465 4.766737 4.141643 13 C 3.802551 4.076844 3.730808 4.414295 4.748355 14 C 5.158459 5.965336 5.039811 4.639699 4.639699 15 C 3.534708 4.461943 4.546014 4.748355 4.414295 16 H 3.844659 3.536637 3.299254 4.593860 5.263259 17 H 5.241872 6.155973 4.948457 4.048250 4.048250 18 H 6.165599 6.910461 5.994688 5.685615 5.685615 19 H 3.247297 4.426776 5.042846 5.263259 4.593860 20 O 4.796280 5.075173 4.029298 4.307201 4.884870 21 O 4.426628 5.609084 5.285868 4.884870 4.307201 22 H 3.205202 4.747030 4.203423 2.883372 1.773294 23 H 3.686767 4.120803 2.504755 1.773294 2.883372 11 12 13 14 15 11 H 0.000000 12 H 2.495476 0.000000 13 C 4.546013 4.461942 0.000000 14 C 5.039811 5.965336 2.290979 0.000000 15 C 3.730808 4.076845 1.344419 2.290979 0.000000 16 H 5.042845 4.426775 1.068432 3.263004 2.244527 17 H 4.948457 6.155974 3.011741 1.097075 3.011741 18 H 5.994689 6.910462 2.985107 1.097876 2.985107 19 H 3.299255 3.536638 2.244527 3.263004 1.068432 20 O 5.285867 5.609084 1.405848 1.457428 2.260967 21 O 4.029299 5.075173 2.260967 1.457428 1.405848 22 H 2.504755 4.120803 3.331453 2.977766 2.836567 23 H 4.203424 4.747030 2.836567 2.977766 3.331454 16 17 18 19 20 16 H 0.000000 17 H 3.915115 0.000000 18 H 3.892382 1.864051 0.000000 19 H 2.898170 3.915115 3.892382 0.000000 20 O 2.068991 2.083617 2.083722 3.322660 0.000000 21 O 3.322660 2.083617 2.083722 2.068991 2.332281 22 H 4.085332 2.572774 4.006151 3.179578 3.426279 23 H 3.179578 2.572774 4.006151 4.085333 2.538504 21 22 23 21 O 0.000000 22 H 2.538503 0.000000 23 H 3.426280 2.270477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144109 0.7783878 0.7423535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9516266650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.583658270288E-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=3.85D-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 0.000293888 0.000014293 0.000088336 2 6 0.000176109 -0.000020379 -0.000033261 3 6 0.000027683 0.000007173 -0.000134120 4 6 0.000027681 -0.000007172 -0.000134125 5 6 0.000176114 0.000020379 -0.000033253 6 6 0.000293885 -0.000014296 0.000088335 7 1 0.000027648 -0.000003085 0.000023125 8 1 0.000013778 -0.000002059 -0.000002143 9 1 -0.000012470 -0.000002357 -0.000018158 10 1 -0.000012470 0.000002360 -0.000018160 11 1 0.000013773 0.000002059 -0.000002143 12 1 0.000027642 0.000003084 0.000023124 13 6 -0.000112022 0.000000787 0.000113988 14 6 -0.000263837 0.000000003 -0.000058933 15 6 -0.000112004 -0.000000789 0.000114001 16 1 -0.000007589 -0.000002173 0.000016549 17 1 -0.000032549 0.000000001 -0.000010408 18 1 -0.000011846 -0.000000002 -0.000012259 19 1 -0.000007586 0.000002173 0.000016548 20 8 -0.000267499 -0.000006513 0.000007388 21 8 -0.000267504 0.000006510 0.000007381 22 1 0.000014590 0.000001770 -0.000020905 23 1 0.000014585 -0.000001768 -0.000020908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293888 RMS 0.000090598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025313081 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85293 # 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 2.368595 0.730898 -0.597970 2 6 0 1.718035 1.420515 0.351096 3 6 0 0.936684 0.771339 1.453574 4 6 0 0.936684 -0.771376 1.453554 5 6 0 1.718034 -1.420524 0.351059 6 6 0 2.368594 -0.730883 -0.597989 7 1 0 2.926978 1.222950 -1.390932 8 1 0 1.716503 2.509376 0.371789 9 1 0 1.324166 1.138271 2.426700 10 1 0 1.324167 -1.138333 2.426671 11 1 0 1.716501 -2.509386 0.371723 12 1 0 2.926977 -1.222915 -1.390964 13 6 0 -1.134678 0.672224 -1.200597 14 6 0 -2.676141 -0.000004 0.355278 15 6 0 -1.134678 -0.672193 -1.200614 16 1 0 -0.611559 1.449082 -1.714832 17 1 0 -2.443087 -0.000018 1.427315 18 1 0 -3.741391 -0.000001 0.089642 19 1 0 -0.611559 -1.449038 -1.714870 20 8 0 -2.048989 1.166139 -0.253776 21 8 0 -2.048989 -1.166132 -0.253806 22 1 0 -0.114045 -1.135184 1.389491 23 1 0 -0.114045 1.135147 1.389519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.502166 1.499132 0.000000 4 C 2.918209 2.574939 1.542715 0.000000 5 C 2.439775 2.841039 2.574939 1.499132 0.000000 6 C 1.461780 2.439775 2.918209 2.502166 1.341464 7 H 1.087518 2.129609 3.500919 4.003712 3.388810 8 H 2.128060 1.089059 2.190696 3.541422 3.929955 9 H 3.225743 2.131415 1.109845 2.178051 3.318260 10 H 3.705848 3.318260 2.178051 1.109845 2.131414 11 H 3.444556 3.929955 3.541422 2.190696 1.089059 12 H 2.181287 3.388810 4.003712 3.500919 2.129609 13 C 3.555210 3.332515 3.368232 3.663201 3.863314 14 C 5.185775 4.618081 3.854054 3.854054 4.618081 15 C 3.821617 3.863314 3.663200 3.368232 3.332514 16 H 3.262589 3.113821 3.590988 4.167273 4.234330 17 H 5.271460 4.526709 3.466775 3.466776 4.526708 18 H 6.191845 5.647261 4.933524 4.933525 5.647260 19 H 3.857577 4.234330 4.167273 3.590987 3.113820 20 O 4.452297 3.823747 3.461958 3.947554 4.609459 21 O 4.819981 4.609459 3.947554 3.461958 3.823747 22 H 3.687243 3.311552 2.177835 1.113774 2.125153 23 H 3.205781 2.125153 1.113774 2.177835 3.311551 6 7 8 9 10 6 C 0.000000 7 H 2.181287 0.000000 8 H 3.444556 2.495461 0.000000 9 H 3.705848 4.141315 2.501304 0.000000 10 H 3.225742 4.766419 4.205027 2.276604 0.000000 11 H 2.128060 4.301458 5.018762 4.205028 2.501304 12 H 1.087518 2.445865 4.301458 4.766420 4.141315 13 C 3.821617 4.103240 3.738549 4.406857 4.741424 14 C 5.185775 5.994983 5.058911 4.646387 4.646388 15 C 3.555209 4.486072 4.552369 4.741424 4.406858 16 H 3.857577 3.560519 3.301224 4.582131 5.252980 17 H 5.271460 6.186741 4.971255 4.060377 4.060378 18 H 6.191845 6.939370 6.013750 5.693625 5.693626 19 H 3.262588 4.445864 5.044111 5.252980 4.582131 20 O 4.819980 5.104566 4.046547 4.308584 4.886058 21 O 4.452296 5.635691 5.299024 4.886057 4.308585 22 H 3.205781 4.747564 4.203503 2.883201 1.773191 23 H 3.687242 4.121461 2.505032 1.773191 2.883202 11 12 13 14 15 11 H 0.000000 12 H 2.495461 0.000000 13 C 4.552368 4.486071 0.000000 14 C 5.058911 5.994982 2.291015 0.000000 15 C 3.738548 4.103239 1.344417 2.291015 0.000000 16 H 5.044110 4.445863 1.068457 3.263083 2.244523 17 H 4.971255 6.186740 3.011605 1.097077 3.011605 18 H 6.013749 6.939369 2.985223 1.097870 2.985223 19 H 3.301223 3.560518 2.244523 3.263083 1.068457 20 O 5.299023 5.635691 1.405840 1.457449 2.260958 21 O 4.046546 5.104566 2.260958 1.457449 1.405840 22 H 2.505032 4.121461 3.319182 2.987066 2.822179 23 H 4.203502 4.747564 2.822178 2.987065 3.319180 16 17 18 19 20 16 H 0.000000 17 H 3.915032 0.000000 18 H 3.892534 1.864126 0.000000 19 H 2.898120 3.915032 3.892534 0.000000 20 O 2.069045 2.083579 2.083757 3.322671 0.000000 21 O 3.322671 2.083579 2.083757 2.069045 2.332270 22 H 4.069739 2.591229 4.016950 3.159601 3.426429 23 H 3.159600 2.591228 4.016949 4.069737 2.538776 21 22 23 21 O 0.000000 22 H 2.538777 0.000000 23 H 3.426428 2.270331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210969 0.7731303 0.7364728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6683200915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.584202898847E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-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 0.000263560 0.000014670 0.000084324 2 6 0.000159910 -0.000020858 -0.000030825 3 6 0.000026631 0.000007155 -0.000121993 4 6 0.000026631 -0.000007149 -0.000121988 5 6 0.000159906 0.000020860 -0.000030833 6 6 0.000263562 -0.000014672 0.000084325 7 1 0.000023978 -0.000003135 0.000022373 8 1 0.000012378 -0.000002105 -0.000001970 9 1 -0.000011432 -0.000002358 -0.000017676 10 1 -0.000011430 0.000002357 -0.000017673 11 1 0.000012383 0.000002104 -0.000001969 12 1 0.000023984 0.000003135 0.000022374 13 6 -0.000105379 0.000000751 0.000099255 14 6 -0.000234294 -0.000000001 -0.000051311 15 6 -0.000105392 -0.000000755 0.000099246 16 1 -0.000007514 -0.000001995 0.000014451 17 1 -0.000028807 -0.000000001 -0.000009675 18 1 -0.000010084 0.000000003 -0.000010438 19 1 -0.000007518 0.000001995 0.000014451 20 8 -0.000240077 -0.000006061 0.000006444 21 8 -0.000240075 0.000006061 0.000006450 22 1 0.000014536 0.000001696 -0.000018672 23 1 0.000014541 -0.000001697 -0.000018670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263562 RMS 0.000081635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028176132 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11066 # 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 2.384324 0.730900 -0.594222 2 6 0 1.726743 1.420517 0.349988 3 6 0 0.937944 0.771339 1.447140 4 6 0 0.937944 -0.771377 1.447120 5 6 0 1.726743 -1.420526 0.349951 6 6 0 2.384324 -0.730885 -0.594241 7 1 0 2.948355 1.222951 -1.383193 8 1 0 1.724908 2.509379 0.370524 9 1 0 1.319076 1.138200 2.422822 10 1 0 1.319075 -1.138263 2.422792 11 1 0 1.724908 -2.509389 0.370459 12 1 0 2.948355 -1.222916 -1.383224 13 6 0 -1.140402 0.672224 -1.195532 14 6 0 -2.689574 -0.000004 0.352714 15 6 0 -1.140402 -0.672193 -1.195550 16 1 0 -0.614753 1.449058 -1.707269 17 1 0 -2.461573 -0.000018 1.425839 18 1 0 -3.753519 0.000000 0.081921 19 1 0 -0.614754 -1.449014 -1.707306 20 8 0 -2.059428 1.166134 -0.253302 21 8 0 -2.059429 -1.166127 -0.253332 22 1 0 -0.112399 -1.135128 1.376531 23 1 0 -0.112399 1.135093 1.376561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.502161 1.499125 0.000000 4 C 2.918207 2.574937 1.542717 0.000000 5 C 2.439777 2.841043 2.574937 1.499125 0.000000 6 C 1.461785 2.439777 2.918207 2.502161 1.341461 7 H 1.087529 2.129621 3.500927 4.003720 3.388820 8 H 2.128040 1.089058 2.190707 3.541431 3.929959 9 H 3.225399 2.131322 1.109866 2.178013 3.318141 10 H 3.705523 3.318141 2.178013 1.109866 2.131322 11 H 3.444548 3.929959 3.541431 2.190707 1.089058 12 H 2.181296 3.388820 4.003720 3.500927 2.129621 13 C 3.576131 3.342019 3.363490 3.658841 3.871517 14 C 5.212998 4.639153 3.866733 3.866733 4.639153 15 C 3.841089 3.871517 3.658841 3.363490 3.342020 16 H 3.278580 3.117006 3.580568 4.158289 4.236658 17 H 5.300718 4.551633 3.485995 3.485995 4.551633 18 H 6.218078 5.667715 4.946576 4.946576 5.667715 19 H 3.871105 4.236659 4.158290 3.580568 3.117006 20 O 4.478012 3.842364 3.468661 3.953432 4.624912 21 O 4.843745 4.624913 3.953432 3.468661 3.842365 22 H 3.687758 3.311730 2.177803 1.113786 2.125502 23 H 3.206397 2.125502 1.113786 2.177803 3.311730 6 7 8 9 10 6 C 0.000000 7 H 2.181296 0.000000 8 H 3.444548 2.495444 0.000000 9 H 3.705523 4.140952 2.501351 0.000000 10 H 3.225399 4.766068 4.204973 2.276463 0.000000 11 H 2.128040 4.301451 5.018768 4.204973 2.501351 12 H 1.087529 2.445867 4.301451 4.766068 4.140952 13 C 3.841088 4.129946 3.746688 4.399847 4.734888 14 C 5.212999 6.024553 5.077891 4.652970 4.652970 15 C 3.576131 4.510512 4.559056 4.734888 4.399847 16 H 3.871104 3.584953 3.303864 4.570993 5.243217 17 H 5.300718 6.217205 4.993735 4.072201 4.072201 18 H 6.218079 6.968305 6.032697 5.701450 5.701450 19 H 3.278581 4.465445 5.045818 5.243218 4.570993 20 O 4.843744 5.133982 4.063824 4.310071 4.887332 21 O 4.478013 5.662348 5.312226 4.887332 4.310071 22 H 3.206397 4.748140 4.203592 2.883030 1.773074 23 H 3.687758 4.122157 2.505288 1.773074 2.883030 11 12 13 14 15 11 H 0.000000 12 H 2.495444 0.000000 13 C 4.559056 4.510512 0.000000 14 C 5.077891 6.024553 2.291046 0.000000 15 C 3.746688 4.129946 1.344417 2.291046 0.000000 16 H 5.045817 4.465444 1.068481 3.263157 2.244520 17 H 4.993735 6.217205 3.011476 1.097078 3.011476 18 H 6.032698 6.968306 2.985323 1.097865 2.985323 19 H 3.303865 3.584954 2.244520 3.263157 1.068481 20 O 5.312226 5.662347 1.405829 1.457470 2.260948 21 O 4.063825 5.133983 2.260948 1.457470 1.405829 22 H 2.505289 4.122157 3.307389 2.996421 2.808327 23 H 4.203592 4.748140 2.808327 2.996421 3.307390 16 17 18 19 20 16 H 0.000000 17 H 3.914962 0.000000 18 H 3.892662 1.864200 0.000000 19 H 2.898072 3.914962 3.892662 0.000000 20 O 2.069094 2.083542 2.083791 3.322681 0.000000 21 O 3.322681 2.083542 2.083791 2.069094 2.332261 22 H 4.054652 2.609506 4.027690 3.140214 3.426819 23 H 3.140214 2.609506 4.027689 4.054653 2.539358 21 22 23 21 O 0.000000 22 H 2.539359 0.000000 23 H 3.426819 2.270221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277550 0.7678590 0.7306202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3817434963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.584690773528E-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=3.83D-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 0.000233933 0.000014816 0.000079846 2 6 0.000144694 -0.000021025 -0.000027649 3 6 0.000026779 0.000007047 -0.000108773 4 6 0.000026781 -0.000007047 -0.000108777 5 6 0.000144696 0.000021025 -0.000027641 6 6 0.000233932 -0.000014819 0.000079845 7 1 0.000020444 -0.000003141 0.000021405 8 1 0.000011101 -0.000002120 -0.000001729 9 1 -0.000010224 -0.000002324 -0.000016958 10 1 -0.000010226 0.000002327 -0.000016961 11 1 0.000011095 0.000002120 -0.000001730 12 1 0.000020439 0.000003141 0.000021404 13 6 -0.000099578 0.000000717 0.000083638 14 6 -0.000205825 0.000000002 -0.000043642 15 6 -0.000099566 -0.000000719 0.000083645 16 1 -0.000007443 -0.000001761 0.000012205 17 1 -0.000025046 0.000000001 -0.000008643 18 1 -0.000008732 -0.000000002 -0.000008634 19 1 -0.000007440 0.000001760 0.000012205 20 8 -0.000214339 -0.000005427 0.000004865 21 8 -0.000214341 0.000005427 0.000004861 22 1 0.000014436 0.000001625 -0.000016392 23 1 0.000014431 -0.000001624 -0.000016393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233933 RMS 0.000072956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031148363 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36838 # 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 2.400099 0.730903 -0.590323 2 6 0 1.735538 1.420519 0.348984 3 6 0 0.939382 0.771340 1.440798 4 6 0 0.939382 -0.771378 1.440778 5 6 0 1.735538 -1.420528 0.348946 6 6 0 2.400098 -0.730888 -0.590342 7 1 0 2.969723 1.222953 -1.375280 8 1 0 1.733374 2.509383 0.369338 9 1 0 1.314212 1.138123 2.418972 10 1 0 1.314213 -1.138185 2.418943 11 1 0 1.733372 -2.509392 0.369272 12 1 0 2.969721 -1.222918 -1.375312 13 6 0 -1.146519 0.672225 -1.190832 14 6 0 -2.702804 -0.000004 0.350306 15 6 0 -1.146519 -0.672194 -1.190849 16 1 0 -0.618555 1.449036 -1.700262 17 1 0 -2.479478 -0.000018 1.424415 18 1 0 -3.765516 -0.000001 0.074741 19 1 0 -0.618555 -1.448992 -1.700299 20 8 0 -2.069898 1.166130 -0.252885 21 8 0 -2.069898 -1.166123 -0.252915 22 1 0 -0.110529 -1.135088 1.363745 23 1 0 -0.110529 1.135053 1.363773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.502155 1.499119 0.000000 4 C 2.918204 2.574935 1.542718 0.000000 5 C 2.439779 2.841047 2.574935 1.499119 0.000000 6 C 1.461791 2.439779 2.918204 2.502155 1.341457 7 H 1.087539 2.129631 3.500933 4.003726 3.388829 8 H 2.128018 1.089056 2.190717 3.541440 3.929964 9 H 3.225033 2.131224 1.109888 2.177970 3.318014 10 H 3.705174 3.318013 2.177970 1.109888 2.131224 11 H 3.444541 3.929964 3.541440 2.190717 1.089056 12 H 2.181305 3.388829 4.003726 3.500933 2.129631 13 C 3.597576 3.352198 3.359506 3.655180 3.880307 14 C 5.240097 4.660125 3.879389 3.879389 4.660125 15 C 3.861064 3.880308 3.655180 3.359507 3.352197 16 H 3.295444 3.121214 3.571092 4.150125 4.239741 17 H 5.329511 4.576117 3.504835 3.504835 4.576116 18 H 6.244305 5.688118 4.959551 4.959551 5.688118 19 H 3.885390 4.239741 4.150125 3.571092 3.121213 20 O 4.503794 3.861127 3.475656 3.959570 4.640511 21 O 4.867589 4.640511 3.959570 3.475656 3.861127 22 H 3.688299 3.311923 2.177778 1.113792 2.125853 23 H 3.207036 2.125853 1.113792 2.177778 3.311922 6 7 8 9 10 6 C 0.000000 7 H 2.181305 0.000000 8 H 3.444541 2.495426 0.000000 9 H 3.705175 4.140563 2.501410 0.000000 10 H 3.225032 4.765691 4.204917 2.276308 0.000000 11 H 2.128018 4.301445 5.018775 4.204918 2.501410 12 H 1.087539 2.445871 4.301445 4.765692 4.140562 13 C 3.861063 4.157015 3.755404 4.393512 4.728981 14 C 5.240097 6.053992 5.096769 4.659520 4.659521 15 C 3.597575 4.535311 4.566223 4.728981 4.393512 16 H 3.885390 3.610050 3.307438 4.560740 5.234229 17 H 5.329511 6.247219 5.015815 4.083699 4.083700 18 H 6.244304 6.997258 6.051577 5.709149 5.709150 19 H 3.295443 4.485606 5.048138 5.234229 4.560740 20 O 4.867589 5.163407 4.081221 4.311821 4.888838 21 O 4.503793 5.689039 5.325544 4.888837 4.311822 22 H 3.207036 4.748743 4.203687 2.882860 1.772947 23 H 3.688299 4.122873 2.505526 1.772947 2.882860 11 12 13 14 15 11 H 0.000000 12 H 2.495426 0.000000 13 C 4.566222 4.535310 0.000000 14 C 5.096768 6.053992 2.291074 0.000000 15 C 3.755403 4.157013 1.344419 2.291074 0.000000 16 H 5.048137 4.485605 1.068504 3.263225 2.244519 17 H 5.015814 6.247218 3.011346 1.097080 3.011346 18 H 6.051576 6.997257 2.985416 1.097859 2.985416 19 H 3.307436 3.610049 2.244519 3.263225 1.068504 20 O 5.325543 5.689038 1.405815 1.457490 2.260938 21 O 4.081219 5.163406 2.260938 1.457490 1.405815 22 H 2.505525 4.122873 3.296289 3.005888 2.795264 23 H 4.203687 4.748742 2.795262 3.005887 3.296287 16 17 18 19 20 16 H 0.000000 17 H 3.914895 0.000000 18 H 3.892777 1.864273 0.000000 19 H 2.898027 3.914895 3.892777 0.000000 20 O 2.069139 2.083505 2.083824 3.322690 0.000000 21 O 3.322690 2.083505 2.083824 2.069139 2.332254 22 H 4.040288 2.627544 4.038427 3.121697 3.427568 23 H 3.121696 2.627544 4.038426 4.040287 2.540408 21 22 23 21 O 0.000000 22 H 2.540409 0.000000 23 H 3.427567 2.270141 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343095 0.7625439 0.7247794 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0888726243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.585123665263E-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=1.18D-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 0.000205254 0.000014750 0.000074906 2 6 0.000130177 -0.000020911 -0.000024065 3 6 0.000027308 0.000006895 -0.000095239 4 6 0.000027306 -0.000006888 -0.000095235 5 6 0.000130175 0.000020912 -0.000024072 6 6 0.000205253 -0.000014751 0.000074905 7 1 0.000017070 -0.000003109 0.000020262 8 1 0.000009898 -0.000002109 -0.000001453 9 1 -0.000008978 -0.000002274 -0.000016103 10 1 -0.000008976 0.000002272 -0.000016100 11 1 0.000009902 0.000002109 -0.000001453 12 1 0.000017076 0.000003108 0.000020263 13 6 -0.000093892 0.000000673 0.000068023 14 6 -0.000178606 -0.000000001 -0.000036056 15 6 -0.000093903 -0.000000676 0.000068016 16 1 -0.000007293 -0.000001484 0.000009927 17 1 -0.000021359 -0.000000001 -0.000007374 18 1 -0.000007725 0.000000002 -0.000006913 19 1 -0.000007295 0.000001484 0.000009925 20 8 -0.000189943 -0.000004648 0.000003089 21 8 -0.000189941 0.000004649 0.000003094 22 1 0.000014244 0.000001561 -0.000014174 23 1 0.000014249 -0.000001561 -0.000014173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205254 RMS 0.000064598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034330722 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62610 # 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 2.415907 0.730906 -0.586267 2 6 0 1.744448 1.420521 0.348115 3 6 0 0.941047 0.771341 1.434599 4 6 0 0.941046 -0.771378 1.434579 5 6 0 1.744448 -1.420531 0.348078 6 6 0 2.415907 -0.730891 -0.586286 7 1 0 2.991043 1.222956 -1.367206 8 1 0 1.741935 2.509386 0.368269 9 1 0 1.309638 1.138041 2.415198 10 1 0 1.309638 -1.138104 2.415169 11 1 0 1.741934 -2.509396 0.368203 12 1 0 2.991043 -1.222921 -1.367238 13 6 0 -1.153105 0.672226 -1.186586 14 6 0 -2.715790 -0.000004 0.348094 15 6 0 -1.153105 -0.672196 -1.186604 16 1 0 -0.623075 1.449015 -1.693948 17 1 0 -2.496666 -0.000018 1.423070 18 1 0 -3.777375 0.000000 0.068240 19 1 0 -0.623076 -1.448972 -1.693985 20 8 0 -2.080408 1.166128 -0.252544 21 8 0 -2.080409 -1.166121 -0.252574 22 1 0 -0.108389 -1.135059 1.351185 23 1 0 -0.108389 1.135024 1.351215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.502148 1.499112 0.000000 4 C 2.918199 2.574933 1.542719 0.000000 5 C 2.439782 2.841052 2.574933 1.499112 0.000000 6 C 1.461796 2.439782 2.918199 2.502148 1.341453 7 H 1.087549 2.129638 3.500936 4.003730 3.388838 8 H 2.127996 1.089054 2.190727 3.541448 3.929969 9 H 3.224652 2.131123 1.109912 2.177925 3.317881 10 H 3.704813 3.317881 2.177925 1.109912 2.131123 11 H 3.444533 3.929969 3.541448 2.190727 1.089054 12 H 2.181315 3.388838 4.003730 3.500936 2.129638 13 C 3.619623 3.363193 3.356472 3.652392 3.889812 14 C 5.267027 4.680985 3.892033 3.892033 4.680985 15 C 3.881616 3.889813 3.652392 3.356472 3.363193 16 H 3.313314 3.126660 3.562797 4.142982 4.243740 17 H 5.357710 4.600055 3.523208 3.523208 4.600055 18 H 6.270514 5.708480 4.972465 4.972465 5.708480 19 H 3.900554 4.243741 4.142983 3.562797 3.126660 20 O 4.529640 3.880082 3.483030 3.966043 4.656294 21 O 4.891515 4.656294 3.966044 3.483030 3.880082 22 H 3.688850 3.312121 2.177759 1.113792 2.126199 23 H 3.207681 2.126199 1.113792 2.177759 3.312121 6 7 8 9 10 6 C 0.000000 7 H 2.181315 0.000000 8 H 3.444533 2.495405 0.000000 9 H 3.704813 4.140159 2.501477 0.000000 10 H 3.224652 4.765301 4.204862 2.276145 0.000000 11 H 2.127996 4.301438 5.018782 4.204862 2.501477 12 H 1.087549 2.445877 4.301438 4.765301 4.140159 13 C 3.881616 4.184482 3.764835 4.388045 4.723879 14 C 5.267027 6.083242 5.115541 4.666063 4.666063 15 C 3.619623 4.560502 4.573986 4.723880 4.388045 16 H 3.900553 3.635892 3.312159 4.551612 5.226223 17 H 5.357710 6.276644 5.037405 4.094807 4.094808 18 H 6.270514 7.026209 6.070406 5.716735 5.716735 19 H 3.313315 4.506422 5.051214 5.226223 4.551612 20 O 4.891514 5.192814 4.098788 4.313937 4.890663 21 O 4.529641 5.715743 5.339018 4.890663 4.313937 22 H 3.207681 4.749355 4.203785 2.882691 1.772814 23 H 3.688850 4.123594 2.505744 1.772814 2.882691 11 12 13 14 15 11 H 0.000000 12 H 2.495405 0.000000 13 C 4.573985 4.560502 0.000000 14 C 5.115541 6.083242 2.291097 0.000000 15 C 3.764835 4.184482 1.344422 2.291097 0.000000 16 H 5.051213 4.506421 1.068526 3.263288 2.244519 17 H 5.037405 6.276644 3.011208 1.097082 3.011208 18 H 6.070406 7.026209 2.985511 1.097853 2.985511 19 H 3.312159 3.635893 2.244519 3.263288 1.068526 20 O 5.339017 5.715743 1.405797 1.457511 2.260927 21 O 4.098788 5.192815 2.260927 1.457511 1.405797 22 H 2.505744 4.123594 3.286031 3.015474 2.783172 23 H 4.203785 4.749355 2.783172 3.015474 3.286031 16 17 18 19 20 16 H 0.000000 17 H 3.914823 0.000000 18 H 3.892886 1.864345 0.000000 19 H 2.897987 3.914823 3.892886 0.000000 20 O 2.069176 2.083470 2.083855 3.322697 0.000000 21 O 3.322697 2.083470 2.083855 2.069176 2.332248 22 H 4.026807 2.645251 4.049169 3.104273 3.428742 23 H 3.104272 2.645251 4.049169 4.026808 2.542021 21 22 23 21 O 0.000000 22 H 2.542021 0.000000 23 H 3.428742 2.270084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406948 0.7571679 0.7189430 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7877059983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoIRCPM6.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) = -0.585503825427E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000177805 0.000014523 0.000069604 2 6 0.000116147 -0.000020600 -0.000020466 3 6 0.000027525 0.000006716 -0.000082106 4 6 0.000027526 -0.000006717 -0.000082108 5 6 0.000116148 0.000020601 -0.000020460 6 6 0.000177804 -0.000014525 0.000069602 7 1 0.000013914 -0.000003050 0.000019018 8 1 0.000008763 -0.000002078 -0.000001169 9 1 -0.000007797 -0.000002208 -0.000015202 10 1 -0.000007798 0.000002211 -0.000015204 11 1 0.000008760 0.000002078 -0.000001169 12 1 0.000013908 0.000003050 0.000019017 13 6 -0.000087846 0.000000626 0.000053161 14 6 -0.000152835 0.000000002 -0.000028697 15 6 -0.000087835 -0.000000627 0.000053168 16 1 -0.000007032 -0.000001184 0.000007725 17 1 -0.000017837 0.000000001 -0.000005957 18 1 -0.000006973 -0.000000001 -0.000005333 19 1 -0.000007030 0.000001184 0.000007726 20 8 -0.000166636 -0.000003785 0.000001522 21 8 -0.000166638 0.000003783 0.000001518 22 1 0.000013981 0.000001514 -0.000012094 23 1 0.000013977 -0.000001514 -0.000012095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177805 RMS 0.000056615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037934910 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88381 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88381 2 -0.05308 -12.62610 3 -0.05304 -12.36838 4 -0.05299 -12.11066 5 -0.05293 -11.85293 6 -0.05287 -11.59520 7 -0.05281 -11.33748 8 -0.05273 -11.07976 9 -0.05266 -10.82205 10 -0.05257 -10.56435 11 -0.05248 -10.30667 12 -0.05238 -10.04901 13 -0.05227 -9.79136 14 -0.05215 -9.53372 15 -0.05202 -9.27608 16 -0.05187 -9.01845 17 -0.05171 -8.76081 18 -0.05152 -8.50317 19 -0.05132 -8.24551 20 -0.05109 -7.98785 21 -0.05083 -7.73019 22 -0.05053 -7.47251 23 -0.05020 -7.21484 24 -0.04983 -6.95716 25 -0.04941 -6.69949 26 -0.04893 -6.44182 27 -0.04839 -6.18415 28 -0.04778 -5.92648 29 -0.04710 -5.66881 30 -0.04633 -5.41114 31 -0.04547 -5.15346 32 -0.04450 -4.89578 33 -0.04341 -4.63809 34 -0.04220 -4.38040 35 -0.04084 -4.12270 36 -0.03934 -3.86500 37 -0.03766 -3.60730 38 -0.03581 -3.34960 39 -0.03377 -3.09190 40 -0.03152 -2.83419 41 -0.02907 -2.57649 42 -0.02639 -2.31880 43 -0.02350 -2.06111 44 -0.02040 -1.80343 45 -0.01710 -1.54576 46 -0.01364 -1.28811 47 -0.01011 -1.03047 48 -0.00663 -0.77284 49 -0.00345 -0.51523 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51540 54 -0.01141 0.77308 55 -0.01914 1.03075 56 -0.02781 1.28842 57 -0.03699 1.54610 58 -0.04640 1.80378 59 -0.05579 2.06147 60 -0.06498 2.31916 61 -0.07377 2.57686 62 -0.08195 2.83455 63 -0.08933 3.09223 64 -0.09567 3.34989 65 -0.10075 3.60745 66 -0.10440 3.86465 67 -0.10658 4.12012 68 -0.10763 4.37150 69 -0.10809 4.62525 70 -0.10821 4.85123 71 -0.10824 5.10457 -------------------------------------------------------------------------- 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 2.415907 0.730906 -0.586267 2 6 0 1.744448 1.420521 0.348115 3 6 0 0.941047 0.771341 1.434599 4 6 0 0.941046 -0.771378 1.434579 5 6 0 1.744448 -1.420531 0.348078 6 6 0 2.415907 -0.730891 -0.586286 7 1 0 2.991043 1.222956 -1.367206 8 1 0 1.741935 2.509386 0.368269 9 1 0 1.309638 1.138041 2.415198 10 1 0 1.309638 -1.138104 2.415169 11 1 0 1.741934 -2.509396 0.368203 12 1 0 2.991043 -1.222921 -1.367238 13 6 0 -1.153105 0.672226 -1.186586 14 6 0 -2.715790 -0.000004 0.348094 15 6 0 -1.153105 -0.672196 -1.186604 16 1 0 -0.623075 1.449015 -1.693948 17 1 0 -2.496666 -0.000018 1.423070 18 1 0 -3.777375 0.000000 0.068240 19 1 0 -0.623076 -1.448972 -1.693985 20 8 0 -2.080408 1.166128 -0.252544 21 8 0 -2.080409 -1.166121 -0.252574 22 1 0 -0.108389 -1.135059 1.351185 23 1 0 -0.108389 1.135024 1.351215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.502148 1.499112 0.000000 4 C 2.918199 2.574933 1.542719 0.000000 5 C 2.439782 2.841052 2.574933 1.499112 0.000000 6 C 1.461796 2.439782 2.918199 2.502148 1.341453 7 H 1.087549 2.129638 3.500936 4.003730 3.388838 8 H 2.127996 1.089054 2.190727 3.541448 3.929969 9 H 3.224652 2.131123 1.109912 2.177925 3.317881 10 H 3.704813 3.317881 2.177925 1.109912 2.131123 11 H 3.444533 3.929969 3.541448 2.190727 1.089054 12 H 2.181315 3.388838 4.003730 3.500936 2.129638 13 C 3.619623 3.363193 3.356472 3.652392 3.889812 14 C 5.267027 4.680985 3.892033 3.892033 4.680985 15 C 3.881616 3.889813 3.652392 3.356472 3.363193 16 H 3.313314 3.126660 3.562797 4.142982 4.243740 17 H 5.357710 4.600055 3.523208 3.523208 4.600055 18 H 6.270514 5.708480 4.972465 4.972465 5.708480 19 H 3.900554 4.243741 4.142983 3.562797 3.126660 20 O 4.529640 3.880082 3.483030 3.966043 4.656294 21 O 4.891515 4.656294 3.966044 3.483030 3.880082 22 H 3.688850 3.312121 2.177759 1.113792 2.126199 23 H 3.207681 2.126199 1.113792 2.177759 3.312121 6 7 8 9 10 6 C 0.000000 7 H 2.181315 0.000000 8 H 3.444533 2.495405 0.000000 9 H 3.704813 4.140159 2.501477 0.000000 10 H 3.224652 4.765301 4.204862 2.276145 0.000000 11 H 2.127996 4.301438 5.018782 4.204862 2.501477 12 H 1.087549 2.445877 4.301438 4.765301 4.140159 13 C 3.881616 4.184482 3.764835 4.388045 4.723879 14 C 5.267027 6.083242 5.115541 4.666063 4.666063 15 C 3.619623 4.560502 4.573986 4.723880 4.388045 16 H 3.900553 3.635892 3.312159 4.551612 5.226223 17 H 5.357710 6.276644 5.037405 4.094807 4.094808 18 H 6.270514 7.026209 6.070406 5.716735 5.716735 19 H 3.313315 4.506422 5.051214 5.226223 4.551612 20 O 4.891514 5.192814 4.098788 4.313937 4.890663 21 O 4.529641 5.715743 5.339018 4.890663 4.313937 22 H 3.207681 4.749355 4.203785 2.882691 1.772814 23 H 3.688850 4.123594 2.505744 1.772814 2.882691 11 12 13 14 15 11 H 0.000000 12 H 2.495405 0.000000 13 C 4.573985 4.560502 0.000000 14 C 5.115541 6.083242 2.291097 0.000000 15 C 3.764835 4.184482 1.344422 2.291097 0.000000 16 H 5.051213 4.506421 1.068526 3.263288 2.244519 17 H 5.037405 6.276644 3.011208 1.097082 3.011208 18 H 6.070406 7.026209 2.985511 1.097853 2.985511 19 H 3.312159 3.635893 2.244519 3.263288 1.068526 20 O 5.339017 5.715743 1.405797 1.457511 2.260927 21 O 4.098788 5.192815 2.260927 1.457511 1.405797 22 H 2.505744 4.123594 3.286031 3.015474 2.783172 23 H 4.203785 4.749355 2.783172 3.015474 3.286031 16 17 18 19 20 16 H 0.000000 17 H 3.914823 0.000000 18 H 3.892886 1.864345 0.000000 19 H 2.897987 3.914823 3.892886 0.000000 20 O 2.069176 2.083470 2.083855 3.322697 0.000000 21 O 3.322697 2.083470 2.083855 2.069176 2.332248 22 H 4.026807 2.645251 4.049169 3.104273 3.428742 23 H 3.104272 2.645251 4.049169 4.026808 2.542021 21 22 23 21 O 0.000000 22 H 2.542021 0.000000 23 H 3.428742 2.270084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406948 0.7571679 0.7189430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177684 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.261018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120625 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177683 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859816 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867349 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859816 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.017778 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.801858 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017778 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808441 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402994 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.402994 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851395 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.851395 Mulliken charges: 1 1 C -0.177684 2 C -0.120625 3 C -0.261018 4 C -0.261018 5 C -0.120625 6 C -0.177683 7 H 0.140184 8 H 0.132651 9 H 0.137524 10 H 0.137524 11 H 0.132651 12 H 0.140184 13 C -0.017778 14 C 0.198142 15 C -0.017778 16 H 0.191559 17 H 0.129013 18 H 0.131996 19 H 0.191559 20 O -0.402994 21 O -0.402994 22 H 0.148605 23 H 0.148605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C 0.012026 3 C 0.025111 4 C 0.025111 5 C 0.012026 6 C -0.037500 13 C 0.173781 14 C 0.459151 15 C 0.173781 20 O -0.402994 21 O -0.402994 APT charges: 1 1 C -0.177684 2 C -0.120625 3 C -0.261018 4 C -0.261018 5 C -0.120625 6 C -0.177683 7 H 0.140184 8 H 0.132651 9 H 0.137524 10 H 0.137524 11 H 0.132651 12 H 0.140184 13 C -0.017778 14 C 0.198142 15 C -0.017778 16 H 0.191559 17 H 0.129013 18 H 0.131996 19 H 0.191559 20 O -0.402994 21 O -0.402994 22 H 0.148605 23 H 0.148605 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C 0.012026 3 C 0.025111 4 C 0.025111 5 C 0.012026 6 C -0.037500 13 C 0.173781 14 C 0.459151 15 C 0.173781 20 O -0.402994 21 O -0.402994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617877059983D+02 E-N=-6.474835463796D+02 KE=-3.714473138532D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.997 0.000 77.619 -24.841 0.000 50.939 This type of calculation cannot be archived. REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:00:44 2017.