Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9548. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # irc=calcall pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36144 -0.00005 0.35891 C 0.6282 0.70064 -0.99611 C 0.62814 -0.70022 -0.99637 H 3.40326 -0.00008 0.01157 H 2.21893 -0.00012 1.44718 H 0.36776 1.41696 -1.75195 H 0.36797 -1.41623 -1.7526 O 1.69716 -1.16498 -0.19882 O 1.69731 1.16509 -0.19857 C -0.70312 -0.77116 1.43408 C -0.70301 0.76981 1.43482 C -1.094 1.35484 0.1017 C -2.02335 0.70368 -0.7022 C -2.02353 -0.70264 -0.70285 C -1.09433 -1.35481 0.10042 H 0.28833 -1.16124 1.74044 H -1.42164 1.14127 2.19506 H -0.93442 2.4287 0.00932 H -2.61791 1.24919 -1.42808 H -2.61825 -1.24733 -1.42921 H -0.9352 -2.42866 0.00708 H 0.28842 1.15944 1.74179 H -1.42163 -1.14328 2.1941 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 = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361439 -0.000054 0.358905 2 6 0 0.628199 0.700640 -0.996110 3 6 0 0.628144 -0.700224 -0.996369 4 1 0 3.403260 -0.000083 0.011570 5 1 0 2.218934 -0.000118 1.447181 6 1 0 0.367758 1.416959 -1.751947 7 1 0 0.367974 -1.416230 -1.752604 8 8 0 1.697155 -1.164979 -0.198817 9 8 0 1.697312 1.165087 -0.198572 10 6 0 -0.703116 -0.771155 1.434082 11 6 0 -0.703010 0.769807 1.434819 12 6 0 -1.094003 1.354840 0.101698 13 6 0 -2.023353 0.703675 -0.702195 14 6 0 -2.023533 -0.702638 -0.702848 15 6 0 -1.094332 -1.354806 0.100417 16 1 0 0.288334 -1.161237 1.740444 17 1 0 -1.421641 1.141269 2.195064 18 1 0 -0.934420 2.428699 0.009317 19 1 0 -2.617906 1.249193 -1.428075 20 1 0 -2.618252 -1.247328 -1.429211 21 1 0 -0.935197 -2.428656 0.007082 22 1 0 0.288422 1.159437 1.741791 23 1 0 -1.421627 -1.143280 2.194102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308930 0.000000 3 C 2.308965 1.400864 0.000000 4 H 1.098195 3.034369 3.034371 0.000000 5 H 1.097567 2.998528 2.998616 1.861077 0.000000 6 H 3.230849 1.073421 2.262999 3.785799 3.958457 7 H 3.230778 2.262993 1.073426 3.785597 3.958541 8 O 1.452370 2.293224 1.412399 2.076545 2.082898 9 O 1.452377 1.412367 2.293248 2.076545 2.082857 10 C 3.337978 3.137581 2.772071 4.413662 3.022093 11 C 3.337832 2.772421 3.137457 4.413595 3.021704 12 C 3.720480 2.144561 2.897383 4.697799 3.823845 13 C 4.565914 2.667794 3.014616 5.518411 4.807509 14 C 4.566062 3.014444 2.667874 5.518520 4.807773 15 C 3.720823 2.897299 2.144374 4.698032 3.824485 16 H 2.748592 3.327284 2.796095 3.747005 2.271875 17 H 4.357269 3.818323 4.216392 5.417564 3.887915 18 H 4.108983 2.537489 3.639117 4.971363 4.232050 19 H 5.435788 3.320347 3.810963 6.315672 5.763931 20 H 5.436026 3.810722 3.320506 6.315859 5.764333 21 H 4.109708 3.639106 2.537405 4.971941 4.233229 22 H 2.748489 2.796792 3.327352 3.747048 2.271176 23 H 4.357350 4.216548 3.817979 5.417553 3.888238 6 7 8 9 10 6 H 0.000000 7 H 2.833189 0.000000 8 O 3.293313 2.060122 0.000000 9 O 2.060128 3.293228 2.330066 0.000000 10 C 4.010660 3.423204 2.929634 3.489505 0.000000 11 C 3.423569 4.010665 3.488976 2.930146 1.540962 12 C 2.361483 3.640692 3.772315 2.813824 2.539270 13 C 2.707058 3.363897 4.193738 3.782841 2.912358 14 C 3.363268 2.707491 3.783031 4.193731 2.512900 15 C 3.640280 2.361313 2.813890 3.772603 1.507435 16 H 4.341681 3.503248 2.396982 3.340177 1.108600 17 H 4.342447 5.032654 4.558106 3.931657 2.180077 18 H 2.412745 4.425390 4.459039 2.926764 3.510345 19 H 3.007861 4.015629 5.095003 4.487745 3.992514 20 H 4.014827 3.008431 4.488139 5.094930 3.477490 21 H 4.425001 2.412417 2.927209 4.459528 2.199432 22 H 3.504114 4.341795 3.339670 2.397918 2.192035 23 H 5.032696 4.342080 3.931073 4.558643 1.110120 11 12 13 14 15 11 C 0.000000 12 C 1.507432 0.000000 13 C 2.512868 1.390666 0.000000 14 C 2.912301 2.396776 1.406313 0.000000 15 C 2.539240 2.709646 2.396792 1.390673 0.000000 16 H 2.192054 3.305599 3.845553 3.394807 2.153816 17 H 1.110129 2.129587 2.991263 3.487142 3.274915 18 H 2.199438 1.089575 2.160494 3.390961 3.787979 19 H 3.477470 2.161862 1.085350 2.165382 3.382067 20 H 3.992450 3.382055 2.165380 1.085348 2.161862 21 H 3.510343 3.788009 3.390967 2.160466 1.089582 22 H 1.108594 2.153877 3.394862 3.845610 3.305682 23 H 2.180097 3.275072 3.487385 2.991450 2.129644 16 17 18 19 20 16 H 0.000000 17 H 2.903830 0.000000 18 H 4.168881 2.583089 0.000000 19 H 4.929089 3.817045 2.508277 0.000000 20 H 4.301438 4.502515 4.291600 2.496521 0.000000 21 H 2.471421 4.215241 4.857356 4.291592 2.508216 22 H 2.320674 1.769209 2.471403 4.301494 4.929151 23 H 1.769207 2.284549 4.215411 4.502797 3.817216 21 22 23 21 H 0.000000 22 H 4.169037 0.000000 23 H 2.582995 2.903680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000437 1.0978343 1.0232030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3665411348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299361260E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-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 -- -1.16989 -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 -0.64636 -0.62452 -0.59962 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47428 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42409 -0.42274 -0.39272 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876206 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823256 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425860 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258269 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258243 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080815 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.201341 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201413 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080758 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857427 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870174 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.857869 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857864 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870188 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857463 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862208 Mulliken charges: 1 1 C 0.208693 2 C 0.006921 3 C 0.006888 4 H 0.128138 5 H 0.123794 6 H 0.176749 7 H 0.176744 8 O -0.425860 9 O -0.425830 10 C -0.258269 11 C -0.258243 12 C -0.080815 13 C -0.201341 14 C -0.201413 15 C -0.080758 16 H 0.142573 17 H 0.137796 18 H 0.129826 19 H 0.142131 20 H 0.142136 21 H 0.129812 22 H 0.142537 23 H 0.137792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460624 2 C 0.183670 3 C 0.183632 8 O -0.425860 9 O -0.425830 10 C 0.022096 11 C 0.022090 12 C 0.049011 13 C -0.059210 14 C -0.059278 15 C 0.049054 APT charges: 1 1 C 0.208693 2 C 0.006921 3 C 0.006888 4 H 0.128138 5 H 0.123794 6 H 0.176749 7 H 0.176744 8 O -0.425860 9 O -0.425830 10 C -0.258269 11 C -0.258243 12 C -0.080815 13 C -0.201341 14 C -0.201413 15 C -0.080758 16 H 0.142573 17 H 0.137796 18 H 0.129826 19 H 0.142131 20 H 0.142136 21 H 0.129812 22 H 0.142537 23 H 0.137792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460624 2 C 0.183670 3 C 0.183632 8 O -0.425860 9 O -0.425830 10 C 0.022096 11 C 0.022090 12 C 0.049011 13 C -0.059210 14 C -0.059278 15 C 0.049054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0685 Y= -0.0001 Z= 0.2342 Tot= 0.2440 N-N= 3.833665411348D+02 E-N=-6.904669727597D+02 KE=-3.754909655838D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.513 -0.001 83.841 10.166 0.012 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000239 0.000002303 -0.000001165 2 6 -0.000001910 -0.000007673 0.000006749 3 6 0.000002294 0.000008192 -0.000000004 4 1 0.000000705 0.000000058 0.000001172 5 1 -0.000003998 -0.000003655 -0.000003412 6 1 0.000007380 -0.000000469 -0.000002692 7 1 0.000004283 0.000002022 -0.000002406 8 8 0.000004754 0.000000786 -0.000005529 9 8 0.000003504 -0.000002083 -0.000002902 10 6 0.000000877 -0.000001292 -0.000004722 11 6 0.000000052 0.000001928 0.000000870 12 6 -0.000005623 -0.000006657 -0.000006256 13 6 0.000001714 0.000015807 0.000006036 14 6 0.000000899 -0.000015462 0.000004767 15 6 -0.000009758 0.000002983 0.000001823 16 1 0.000001219 0.000001388 0.000007773 17 1 -0.000000280 -0.000000464 -0.000000316 18 1 -0.000002388 0.000000637 0.000000242 19 1 -0.000000905 0.000000595 0.000001558 20 1 -0.000000792 -0.000000642 0.000001312 21 1 0.000001170 0.000000168 -0.000000629 22 1 -0.000000531 0.000000215 0.000000132 23 1 -0.000002905 0.000001315 -0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015807 RMS 0.000004336 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 2.342891 -0.000063 0.378963 2 6 0 0.622326 0.693449 -0.986630 3 6 0 0.622276 -0.693046 -0.986881 4 1 0 3.384675 -0.000091 0.031680 5 1 0 2.199709 -0.000128 1.467076 6 1 0 0.332234 1.423698 -1.717829 7 1 0 0.332435 -1.423001 -1.718482 8 8 0 1.677807 -1.165334 -0.178746 9 8 0 1.677962 1.165425 -0.178499 10 6 0 -0.722198 -0.771044 1.452703 11 6 0 -0.722093 0.769678 1.453441 12 6 0 -1.130200 1.358579 0.127649 13 6 0 -2.040758 0.709358 -0.680084 14 6 0 -2.040941 -0.708341 -0.680742 15 6 0 -1.130535 -1.358565 0.126364 16 1 0 0.269470 -1.161750 1.756160 17 1 0 -1.438971 1.140441 2.216703 18 1 0 -0.954410 2.429574 0.030030 19 1 0 -2.629590 1.246528 -1.416921 20 1 0 -2.629938 -1.244674 -1.418055 21 1 0 -0.955188 -2.429551 0.027793 22 1 0 0.269559 1.159934 1.757511 23 1 0 -1.438956 -1.142473 2.215740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303507 0.000000 3 C 2.303534 1.386495 0.000000 4 H 1.098144 3.024652 3.024649 0.000000 5 H 1.097493 2.998309 2.998389 1.861318 0.000000 6 H 3.235178 1.073346 2.258101 3.795439 3.957065 7 H 3.235114 2.258097 1.073351 3.795248 3.957153 8 O 1.453009 2.285124 1.410774 2.077371 2.082983 9 O 1.453016 1.410746 2.285141 2.077371 2.082943 10 C 3.337978 3.146876 2.786622 4.413625 3.021930 11 C 3.337833 2.786973 3.146754 4.413557 3.021542 12 C 3.737837 2.180680 2.919335 4.715855 3.837766 13 C 4.565220 2.680717 3.025329 5.517721 4.805749 14 C 4.565371 3.025157 2.680798 5.517832 4.806017 15 C 3.738184 2.919253 2.180499 4.716094 3.838410 16 H 2.746864 3.330039 2.805072 3.745368 2.271290 17 H 4.356663 3.835374 4.227690 5.416890 3.886236 18 H 4.110606 2.556135 3.642911 4.973020 4.232850 19 H 5.431828 3.326561 3.810711 6.310617 5.761399 20 H 5.432068 3.810468 3.326726 6.310807 5.761803 21 H 4.111333 3.642902 2.556053 4.973601 4.234030 22 H 2.746760 2.805773 3.330110 3.745410 2.270589 23 H 4.356744 4.227844 3.835028 5.416879 3.886559 6 7 8 9 10 6 H 0.000000 7 H 2.846699 0.000000 8 O 3.298854 2.060875 0.000000 9 O 2.060880 3.298778 2.330759 0.000000 10 C 3.997623 3.404954 2.928671 3.488768 0.000000 11 C 3.405334 3.997620 3.488241 2.929183 1.540722 12 C 2.355576 3.644816 3.787997 2.831397 2.541166 13 C 2.686687 3.355186 4.194465 3.780009 2.911866 14 C 3.354564 2.687109 3.780202 4.194459 2.508903 15 C 3.644410 2.355396 2.831469 3.788288 1.507015 16 H 4.330944 3.485018 2.393175 3.338038 1.108217 17 H 4.324112 5.019442 4.557311 3.931017 2.179732 18 H 2.392122 4.422171 4.460439 2.927617 3.510253 19 H 2.982337 3.998864 5.089580 4.482775 3.992928 20 H 3.998066 2.982904 4.483174 5.089507 3.479231 21 H 4.421785 2.391776 2.928065 4.460930 2.198931 22 H 3.485898 4.331054 3.337533 2.394111 2.192069 23 H 5.019493 4.323728 3.930432 4.557846 1.110823 11 12 13 14 15 11 C 0.000000 12 C 1.507010 0.000000 13 C 2.508873 1.379505 0.000000 14 C 2.911810 2.398979 1.417699 0.000000 15 C 2.541137 2.717144 2.398993 1.379510 0.000000 16 H 2.192088 3.311069 3.843628 3.388520 2.157541 17 H 1.110832 2.122986 2.989875 3.489348 3.272564 18 H 2.198937 1.089707 2.154891 3.395918 3.793454 19 H 3.479211 2.155556 1.085451 2.170249 3.378668 20 H 3.992866 3.378659 2.170247 1.085450 2.155554 21 H 3.510253 3.793485 3.395924 2.154865 1.089713 22 H 1.108211 2.157599 3.388576 3.843688 3.311154 23 H 2.179751 3.272723 3.489590 2.990060 2.123042 16 17 18 19 20 16 H 0.000000 17 H 2.903610 0.000000 18 H 4.168334 2.584222 0.000000 19 H 4.926743 3.825186 2.509879 0.000000 20 H 4.299894 4.507620 4.290039 2.491201 0.000000 21 H 2.468676 4.215473 4.859126 4.290032 2.509821 22 H 2.321684 1.769269 2.468659 4.299951 4.926808 23 H 1.769267 2.282914 4.215642 4.507900 3.825356 21 22 23 21 H 0.000000 22 H 4.168493 0.000000 23 H 2.584127 2.903460 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962929 1.0946331 1.0204725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2038368939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.037061 -0.000017 0.036922 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643690165890E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.26D-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=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.19D-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 0.000789856 0.000002612 0.000482758 2 6 0.009019645 -0.002875080 -0.007076842 3 6 0.009027081 0.002878262 -0.007079436 4 1 0.000051857 0.000000125 0.000034606 5 1 0.000025862 -0.000003683 0.000024490 6 1 -0.000738578 0.000109644 0.000963891 7 1 -0.000742522 -0.000108796 0.000964868 8 8 0.000377752 -0.000285916 0.000618297 9 8 0.000375045 0.000285183 0.000622377 10 6 0.000095938 0.000040297 -0.000517652 11 6 0.000094987 -0.000039444 -0.000510840 12 6 -0.010247257 0.003159065 0.005030109 13 6 0.000571736 0.002811833 0.001069560 14 6 0.000569224 -0.002812306 0.001065812 15 6 -0.010255826 -0.003165115 0.005035516 16 1 0.000034436 -0.000032329 -0.000274813 17 1 0.000172548 -0.000070490 0.000182892 18 1 -0.000153189 0.000059688 0.000152283 19 1 0.000439187 -0.000171144 -0.000418807 20 1 0.000439186 0.000171449 -0.000418937 21 1 -0.000149740 -0.000059054 0.000151326 22 1 0.000032760 0.000034135 -0.000282194 23 1 0.000170013 0.000071062 0.000180739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255826 RMS 0.002914187 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 = 0.000020130 at pt 18 Maximum DWI gradient std dev = 0.028874557 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 2.344139 -0.000062 0.379696 2 6 0 0.636546 0.688176 -0.997483 3 6 0 0.636509 -0.687765 -0.997739 4 1 0 3.385845 -0.000084 0.032361 5 1 0 2.200272 -0.000173 1.467629 6 1 0 0.318065 1.429336 -1.704235 7 1 0 0.318208 -1.428635 -1.704882 8 8 0 1.678397 -1.165706 -0.178005 9 8 0 1.678551 1.165796 -0.177747 10 6 0 -0.722147 -0.770988 1.452030 11 6 0 -0.722039 0.769627 1.452769 12 6 0 -1.146579 1.363251 0.135202 13 6 0 -2.039626 0.713985 -0.678149 14 6 0 -2.039810 -0.712974 -0.678810 15 6 0 -1.146924 -1.363244 0.133924 16 1 0 0.270406 -1.162156 1.750994 17 1 0 -1.435514 1.139177 2.220709 18 1 0 -0.958088 2.431586 0.033277 19 1 0 -2.622173 1.243964 -1.425087 20 1 0 -2.622518 -1.242108 -1.426221 21 1 0 -0.958819 -2.431559 0.031029 22 1 0 0.270518 1.160364 1.752254 23 1 0 -1.435552 -1.141191 2.219713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299166 0.000000 3 C 2.299188 1.375941 0.000000 4 H 1.098086 3.015447 3.015437 0.000000 5 H 1.097404 2.999306 2.999363 1.861606 0.000000 6 H 3.238970 1.072496 2.254476 3.803982 3.955619 7 H 3.238932 2.254471 1.072499 3.803836 3.955691 8 O 1.453605 2.279008 1.409228 2.078054 2.083010 9 O 1.453607 1.409206 2.279019 2.078045 2.083011 10 C 3.338613 3.158372 2.802542 4.414221 3.022405 11 C 3.338466 2.802877 3.158265 4.414150 3.022038 12 C 3.755465 2.217710 2.944422 4.734145 3.851714 13 C 4.565774 2.695280 3.037884 5.518193 4.805322 14 C 4.565927 3.037706 2.695373 5.518307 4.805578 15 C 3.755821 2.944346 2.217559 4.734397 3.852331 16 H 2.744319 3.333453 2.813292 3.743003 2.270437 17 H 4.355798 3.854036 4.241392 5.415929 3.883837 18 H 4.115535 2.577751 3.651860 4.978230 4.236279 19 H 5.428545 3.333316 3.812245 6.306195 5.759484 20 H 5.428784 3.811995 3.333489 6.306386 5.759867 21 H 4.116222 3.651817 2.577645 4.978773 4.237372 22 H 2.744159 2.813892 3.333466 3.742984 2.269759 23 H 4.355904 4.241523 3.853703 5.415949 3.884169 6 7 8 9 10 6 H 0.000000 7 H 2.857972 0.000000 8 O 3.303654 2.061698 0.000000 9 O 2.061684 3.303596 2.331502 0.000000 10 C 3.985659 3.388352 2.928383 3.488646 0.000000 11 C 3.388762 3.985628 3.488128 2.928884 1.540615 12 C 2.352250 3.650498 3.804499 2.849260 2.543453 13 C 2.668949 3.347295 4.196079 3.778806 2.911796 14 C 3.346725 2.669315 3.779000 4.196075 2.506009 15 C 3.650141 2.352041 2.849344 3.804798 1.506189 16 H 4.319342 3.466464 2.388198 3.335007 1.107950 17 H 4.308645 5.007940 4.556617 3.930738 2.179103 18 H 2.377398 4.421700 4.464998 2.932341 3.510699 19 H 2.959272 3.983330 5.084942 4.478638 3.993486 20 H 3.982579 2.959783 4.479035 5.084868 3.481047 21 H 4.421322 2.376982 2.932744 4.465453 2.198353 22 H 3.467265 4.319373 3.334460 2.389035 2.192177 23 H 5.008009 4.308218 3.930182 4.557152 1.111456 11 12 13 14 15 11 C 0.000000 12 C 1.506189 0.000000 13 C 2.505982 1.371356 0.000000 14 C 2.911745 2.402330 1.426960 0.000000 15 C 2.543427 2.726495 2.402345 1.371362 0.000000 16 H 2.192184 3.316068 3.841470 3.382722 2.159670 17 H 1.111461 2.117317 2.991508 3.493258 3.271096 18 H 2.198359 1.089614 2.150814 3.400801 3.800858 19 H 3.481029 2.150839 1.085429 2.173864 3.377042 20 H 3.993430 3.377029 2.173861 1.085428 2.150838 21 H 3.510699 3.800880 3.400812 2.150801 1.089618 22 H 1.107942 2.159673 3.382733 3.841496 3.316132 23 H 2.179112 3.271226 3.493449 2.991644 2.117340 16 17 18 19 20 16 H 0.000000 17 H 2.902918 0.000000 18 H 4.168301 2.585172 0.000000 19 H 4.923811 3.835488 2.511264 0.000000 20 H 4.297685 4.514376 4.289112 2.486072 0.000000 21 H 2.465900 4.215696 4.863145 4.289113 2.511227 22 H 2.322520 1.769307 2.465839 4.297691 4.923843 23 H 1.769302 2.280368 4.215828 4.514598 3.835610 21 22 23 21 H 0.000000 22 H 4.168429 0.000000 23 H 2.585085 2.902817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911516 1.0907086 1.0171128 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9635501288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000119 0.000000 0.000184 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888106876437E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 0.001360035 -0.000000692 0.000801045 2 6 0.014168926 -0.004019790 -0.011228668 3 6 0.014175382 0.004025906 -0.011227300 4 1 0.000100822 0.000000241 0.000058913 5 1 0.000060092 -0.000000558 0.000048693 6 1 -0.001039606 0.000272638 0.001234933 7 1 -0.001041199 -0.000272910 0.001236117 8 8 0.000953767 -0.000488221 0.001044795 9 8 0.000951184 0.000488270 0.001054321 10 6 -0.000127274 0.000018748 -0.000601797 11 6 -0.000123507 -0.000015507 -0.000602640 12 6 -0.015961103 0.005022061 0.008030884 13 6 0.000608993 0.003792975 0.001499471 14 6 0.000607422 -0.003796735 0.001497138 15 6 -0.015966871 -0.005027054 0.008029207 16 1 0.000075382 -0.000038422 -0.000500895 17 1 0.000336803 -0.000125765 0.000385189 18 1 -0.000411172 0.000190184 0.000338072 19 1 0.000635490 -0.000238265 -0.000659256 20 1 0.000635558 0.000238555 -0.000659020 21 1 -0.000410740 -0.000190179 0.000337970 22 1 0.000076252 0.000038601 -0.000502024 23 1 0.000335365 0.000125921 0.000384852 ------------------------------------------------------------------- Cartesian Forces: Max 0.015966871 RMS 0.004546087 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 = 0.000016902 at pt 45 Maximum DWI gradient std dev = 0.018682231 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # 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 2.345569 -0.000063 0.380516 2 6 0 0.650933 0.684071 -1.008823 3 6 0 0.650902 -0.683654 -1.009077 4 1 0 3.387201 -0.000081 0.033104 5 1 0 2.201083 -0.000178 1.468271 6 1 0 0.305865 1.434267 -1.692045 7 1 0 0.305990 -1.433574 -1.692683 8 8 0 1.679271 -1.166087 -0.177186 9 8 0 1.679423 1.166176 -0.176921 10 6 0 -0.722416 -0.770986 1.451541 11 6 0 -0.722304 0.769628 1.452280 12 6 0 -1.162760 1.368282 0.143298 13 6 0 -2.039062 0.717723 -0.676636 14 6 0 -2.039248 -0.716716 -0.677300 15 6 0 -1.163110 -1.368280 0.142018 16 1 0 0.271555 -1.162501 1.744654 17 1 0 -1.431114 1.137647 2.226051 18 1 0 -0.964222 2.434370 0.037950 19 1 0 -2.614999 1.241421 -1.433126 20 1 0 -2.615343 -1.239561 -1.434257 21 1 0 -0.964950 -2.434346 0.035701 22 1 0 0.271677 1.160712 1.745906 23 1 0 -1.431164 -1.139660 2.225051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295668 0.000000 3 C 2.295683 1.367726 0.000000 4 H 1.098040 3.006798 3.006783 0.000000 5 H 1.097309 3.001193 3.001243 1.861876 0.000000 6 H 3.242407 1.071755 2.251908 3.811577 3.954375 7 H 3.242374 2.251905 1.071756 3.811443 3.954445 8 O 1.454165 2.274244 1.407952 2.078656 2.083065 9 O 1.454167 1.407933 2.274250 2.078647 2.083067 10 C 3.339753 3.171226 2.819268 4.415338 3.023454 11 C 3.339603 2.819597 3.171120 4.415263 3.023087 12 C 3.773196 2.254996 2.971158 4.752547 3.865705 13 C 4.567031 2.710637 3.051275 5.519357 4.805709 14 C 4.567185 3.051096 2.710733 5.519473 4.805966 15 C 3.773556 2.971083 2.254855 4.752805 3.866323 16 H 2.741107 3.336974 2.820680 3.740037 2.269463 17 H 4.354735 3.873637 4.256522 5.414758 3.880945 18 H 4.122927 2.601539 3.664283 4.986127 4.241698 19 H 5.425662 3.340207 3.814687 6.302186 5.757979 20 H 5.425901 3.814436 3.340384 6.302380 5.758360 21 H 4.123611 3.664238 2.601434 4.986669 4.242782 22 H 2.740933 2.821268 3.336979 3.740003 2.268778 23 H 4.354848 4.256650 3.873309 5.414786 3.881283 6 7 8 9 10 6 H 0.000000 7 H 2.867841 0.000000 8 O 3.308003 2.062567 0.000000 9 O 2.062555 3.307953 2.332263 0.000000 10 C 3.975253 3.373839 2.928645 3.489028 0.000000 11 C 3.374264 3.975209 3.488512 2.929136 1.540615 12 C 2.351531 3.657656 3.821371 2.867296 2.545952 13 C 2.653898 3.340614 4.198118 3.778618 2.911864 14 C 3.340059 2.654247 3.778814 4.198115 2.503788 15 C 3.657314 2.351307 2.867387 3.821673 1.505265 16 H 4.307585 3.448182 2.382257 3.331258 1.107781 17 H 4.296110 4.998518 4.556011 3.930716 2.178302 18 H 2.367744 4.423746 4.471871 2.939956 3.511555 19 H 2.938652 3.969275 5.080771 4.475016 3.994115 20 H 3.968535 2.939152 4.475416 5.080697 3.482896 21 H 4.423375 2.367308 2.940359 4.472324 2.197770 22 H 3.448987 4.307597 3.330705 2.383074 2.192334 23 H 4.998601 4.295664 3.930172 4.556545 1.112008 11 12 13 14 15 11 C 0.000000 12 C 1.505264 0.000000 13 C 2.503763 1.365072 0.000000 14 C 2.911815 2.405998 1.434440 0.000000 15 C 2.545928 2.736562 2.406012 1.365076 0.000000 16 H 2.192342 3.320612 3.838859 3.377039 2.160799 17 H 1.112012 2.112597 2.995251 3.498276 3.270274 18 H 2.197776 1.089523 2.147741 3.405379 3.809270 19 H 3.482879 2.147138 1.085467 2.176480 3.376329 20 H 3.994062 3.376317 2.176477 1.085466 2.147136 21 H 3.511556 3.809289 3.405390 2.147728 1.089526 22 H 1.107773 2.160798 3.377049 3.838884 3.320673 23 H 2.178311 3.270399 3.498457 2.995378 2.112616 16 17 18 19 20 16 H 0.000000 17 H 2.901983 0.000000 18 H 4.168629 2.585975 0.000000 19 H 4.920297 3.847327 2.512420 0.000000 20 H 4.294834 4.522319 4.288515 2.480982 0.000000 21 H 2.463140 4.215931 4.868717 4.288517 2.512387 22 H 2.323213 1.769341 2.463080 4.294840 4.920328 23 H 1.769337 2.277307 4.216057 4.522529 3.847441 21 22 23 21 H 0.000000 22 H 4.168752 0.000000 23 H 2.585889 2.901889 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852592 1.0863131 1.0134049 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6738932076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000105 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120598727580E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001785938 -0.000000556 0.001014871 2 6 0.016632658 -0.003577265 -0.013493343 3 6 0.016638703 0.003584081 -0.013490874 4 1 0.000140182 0.000000194 0.000077542 5 1 0.000090560 -0.000000484 0.000064744 6 1 -0.000992884 0.000299715 0.001201824 7 1 -0.000994588 -0.000300363 0.001202883 8 8 0.001597707 -0.000574567 0.001304927 9 8 0.001593987 0.000575129 0.001314844 10 6 -0.000545934 -0.000042449 -0.000436199 11 6 -0.000541700 0.000045082 -0.000436557 12 6 -0.018425640 0.006093529 0.009780500 13 6 0.000177237 0.003600143 0.001368001 14 6 0.000175074 -0.003603353 0.001365615 15 6 -0.018432405 -0.006099328 0.009777997 16 1 0.000109819 -0.000029064 -0.000686569 17 1 0.000490199 -0.000167813 0.000583112 18 1 -0.000744978 0.000312009 0.000542792 19 1 0.000695495 -0.000259365 -0.000747235 20 1 0.000695492 0.000259729 -0.000747012 21 1 -0.000744770 -0.000312326 0.000542656 22 1 0.000110731 0.000029415 -0.000687348 23 1 0.000489119 0.000167908 0.000582829 ------------------------------------------------------------------- Cartesian Forces: Max 0.018432405 RMS 0.005307328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011140 at pt 45 Maximum DWI gradient std dev = 0.010328497 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # 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 2.347186 -0.000063 0.381412 2 6 0 0.665392 0.681042 -1.020542 3 6 0 0.665366 -0.680619 -1.020793 4 1 0 3.388781 -0.000079 0.033964 5 1 0 2.202104 -0.000182 1.468989 6 1 0 0.296272 1.438404 -1.681878 7 1 0 0.296380 -1.437718 -1.682508 8 8 0 1.680468 -1.166458 -0.176325 9 8 0 1.680616 1.166548 -0.176054 10 6 0 -0.723049 -0.771039 1.451290 11 6 0 -0.722933 0.769683 1.452029 12 6 0 -1.178734 1.373520 0.151788 13 6 0 -2.038997 0.720674 -0.675494 14 6 0 -2.039185 -0.719670 -0.676160 15 6 0 -1.179091 -1.373523 0.150506 16 1 0 0.272898 -1.162695 1.737178 17 1 0 -1.425687 1.135938 2.232781 18 1 0 -0.973245 2.437969 0.044238 19 1 0 -2.608241 1.238991 -1.440825 20 1 0 -2.608586 -1.237127 -1.441955 21 1 0 -0.973972 -2.437948 0.041987 22 1 0 0.273029 1.160910 1.738423 23 1 0 -1.425746 -1.137951 2.231778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292992 0.000000 3 C 2.293002 1.361661 0.000000 4 H 1.098016 2.998792 2.998773 0.000000 5 H 1.097211 3.003883 3.003927 1.862122 0.000000 6 H 3.245397 1.071080 2.250227 3.817979 3.953440 7 H 3.245370 2.250225 1.071081 3.817856 3.953508 8 O 1.454669 2.270757 1.406982 2.079181 2.083114 9 O 1.454671 1.406967 2.270759 2.079172 2.083117 10 C 3.341465 3.185319 2.836735 4.417051 3.025070 11 C 3.341312 2.837060 3.185216 4.416971 3.024702 12 C 3.790986 2.292310 2.999190 4.771043 3.879709 13 C 4.568930 2.726601 3.065360 5.521195 4.806806 14 C 4.569086 3.065180 2.726700 5.521313 4.807063 15 C 3.791351 2.999118 2.292177 4.771308 3.880328 16 H 2.737241 3.340425 2.827160 3.736487 2.268303 17 H 4.353462 3.894053 4.272953 5.413357 3.877501 18 H 4.133152 2.627866 3.680343 4.997145 4.249392 19 H 5.423289 3.347330 3.818093 6.298775 5.756908 20 H 5.423530 3.817839 3.347512 6.298971 5.757288 21 H 4.133834 3.680296 2.627762 4.997688 4.250470 22 H 2.737054 2.827739 3.340424 3.736440 2.267611 23 H 4.353581 4.273077 3.893729 5.413392 3.877843 6 7 8 9 10 6 H 0.000000 7 H 2.876122 0.000000 8 O 3.311796 2.063460 0.000000 9 O 2.063449 3.311754 2.333007 0.000000 10 C 3.967039 3.362199 2.929570 3.490000 0.000000 11 C 3.362639 3.966981 3.489486 2.930052 1.540721 12 C 2.354185 3.666560 3.838513 2.885516 2.548625 13 C 2.642239 3.335674 4.200578 3.779387 2.912068 14 C 3.335133 2.642573 3.779586 4.200577 2.502179 15 C 3.666233 2.353948 2.885614 3.838819 1.504328 16 H 4.296069 3.430807 2.375449 3.326786 1.107717 17 H 4.287328 4.991863 4.555548 3.930972 2.177381 18 H 2.364377 4.428831 4.481376 2.950935 3.512851 19 H 2.921313 3.957273 5.077221 4.472045 3.994810 20 H 3.956543 2.921802 4.472448 5.077146 3.484732 21 H 4.428469 2.363923 2.951338 4.481827 2.197199 22 H 3.431618 4.296066 3.326227 2.376248 2.192497 23 H 4.991960 4.286865 3.930438 4.556080 1.112461 11 12 13 14 15 11 C 0.000000 12 C 1.504327 0.000000 13 C 2.502155 1.360388 0.000000 14 C 2.912023 2.409837 1.440344 0.000000 15 C 2.548602 2.747044 2.409851 1.360391 0.000000 16 H 2.192504 3.324618 3.835744 3.371379 2.161076 17 H 1.112465 2.109019 3.001109 3.504511 3.270180 18 H 2.197205 1.089424 2.145447 3.409674 3.818525 19 H 3.484715 2.144296 1.085552 2.178277 3.376394 20 H 3.994761 3.376384 2.178274 1.085551 2.144293 21 H 3.512853 3.818543 3.409685 2.145436 1.089426 22 H 1.107710 2.161072 3.371390 3.835769 3.324678 23 H 2.177389 3.270300 3.504683 3.001228 2.109035 16 17 18 19 20 16 H 0.000000 17 H 2.900781 0.000000 18 H 4.169376 2.586447 0.000000 19 H 4.916174 3.860626 2.513199 0.000000 20 H 4.291314 4.531486 4.288290 2.476118 0.000000 21 H 2.460615 4.216193 4.875917 4.288292 2.513169 22 H 2.323606 1.769364 2.460557 4.291321 4.916207 23 H 1.769360 2.273889 4.216313 4.531685 3.860733 21 22 23 21 H 0.000000 22 H 4.169495 0.000000 23 H 2.586364 2.900690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787077 1.0814566 1.0093789 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3362009928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000089 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155400207009E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=8.28D-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 0.002081281 -0.000000449 0.001136709 2 6 0.017425987 -0.002736571 -0.014424614 3 6 0.017430922 0.002743178 -0.014422091 4 1 0.000170949 0.000000186 0.000095030 5 1 0.000114652 -0.000000399 0.000075120 6 1 -0.000771792 0.000268368 0.000999783 7 1 -0.000773349 -0.000268956 0.001000917 8 8 0.002183968 -0.000566435 0.001390939 9 8 0.002179432 0.000567420 0.001400980 10 6 -0.001010215 -0.000105160 -0.000141002 11 6 -0.001005670 0.000107403 -0.000141169 12 6 -0.019080986 0.006439717 0.010522636 13 6 -0.000276203 0.002984938 0.001094000 14 6 -0.000278640 -0.002987568 0.001092063 15 6 -0.019088014 -0.006445966 0.010519759 16 1 0.000130844 -0.000010289 -0.000826914 17 1 0.000616918 -0.000186181 0.000739573 18 1 -0.001074660 0.000410052 0.000728391 19 1 0.000675779 -0.000252482 -0.000740261 20 1 0.000675735 0.000252874 -0.000740045 21 1 -0.001074667 -0.000410467 0.000728231 22 1 0.000131716 0.000010717 -0.000827458 23 1 0.000616014 0.000186068 0.000739422 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088014 RMS 0.005551020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006718 at pt 34 Maximum DWI gradient std dev = 0.007207171 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03046 # 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 2.348985 -0.000063 0.382369 2 6 0 0.679841 0.678846 -1.032491 3 6 0 0.679818 -0.678417 -1.032741 4 1 0 3.390598 -0.000078 0.034983 5 1 0 2.203307 -0.000186 1.469769 6 1 0 0.289489 1.441759 -1.674000 7 1 0 0.289582 -1.441080 -1.674619 8 8 0 1.681979 -1.166795 -0.175471 9 8 0 1.682124 1.166886 -0.175193 10 6 0 -0.724050 -0.771135 1.451303 11 6 0 -0.723930 0.769780 1.452041 12 6 0 -1.194526 1.378770 0.160499 13 6 0 -2.039304 0.722980 -0.674634 14 6 0 -2.039494 -0.721977 -0.675301 15 6 0 -1.194888 -1.378779 0.159215 16 1 0 0.274384 -1.162698 1.728634 17 1 0 -1.419276 1.134198 2.240734 18 1 0 -0.985203 2.442288 0.052115 19 1 0 -2.601992 1.236719 -1.448029 20 1 0 -2.602337 -1.234850 -1.449157 21 1 0 -0.985931 -2.442272 0.049862 22 1 0 0.274524 1.160917 1.729874 23 1 0 -1.419344 -1.136213 2.239731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291023 0.000000 3 C 2.291030 1.357263 0.000000 4 H 1.098014 2.991428 2.991405 0.000000 5 H 1.097114 3.007214 3.007253 1.862329 0.000000 6 H 3.247926 1.070488 2.249159 3.823139 3.952870 7 H 3.247902 2.249158 1.070489 3.823026 3.952935 8 O 1.455110 2.268293 1.406326 2.079639 2.083164 9 O 1.455111 1.406313 2.268292 2.079629 2.083168 10 C 3.343757 3.200404 2.854805 4.419368 3.027230 11 C 3.343600 2.855126 3.200301 4.419285 3.026860 12 C 3.808789 2.329457 3.028037 4.789607 3.893710 13 C 4.571337 2.742947 3.079899 5.523604 4.808449 14 C 4.571495 3.079719 2.743049 5.523725 4.808708 15 C 3.809158 3.027968 2.329331 4.789878 3.894329 16 H 2.732785 3.343574 2.832683 3.732416 2.266978 17 H 4.351995 3.915053 4.290385 5.411729 3.873542 18 H 4.146198 2.656778 3.699731 5.011295 4.259345 19 H 5.421453 3.354746 3.822366 6.296040 5.756247 20 H 5.421695 3.822112 3.354931 6.296237 5.756626 21 H 4.146879 3.699684 2.656676 5.011840 4.260418 22 H 2.732587 2.833256 3.343569 3.732356 2.266279 23 H 4.352118 4.290507 3.914732 5.411770 3.873887 6 7 8 9 10 6 H 0.000000 7 H 2.882839 0.000000 8 O 3.314992 2.064328 0.000000 9 O 2.064318 3.314957 2.333681 0.000000 10 C 3.961272 3.353754 2.931196 3.491574 0.000000 11 C 3.354207 3.961201 3.491063 2.931669 1.540916 12 C 2.360435 3.677198 3.855783 2.903912 2.551395 13 C 2.634132 3.332691 4.203375 3.780942 2.912367 14 C 3.332164 2.634452 3.781145 4.203374 2.501051 15 C 3.676885 2.360186 2.904017 3.856091 1.503467 16 H 4.285013 3.414653 2.367901 3.321634 1.107747 17 H 4.282478 4.988210 4.555260 3.931471 2.176427 18 H 2.367566 4.437030 4.493455 2.965292 3.514543 19 H 2.907536 3.947549 5.074317 4.469747 3.995531 20 H 3.946828 2.908017 4.470154 5.074242 3.486497 21 H 4.436676 2.367098 2.965697 4.493906 2.196660 22 H 3.415473 4.284996 3.321071 2.368683 2.192618 23 H 4.988320 4.281998 3.930946 4.555791 1.112805 11 12 13 14 15 11 C 0.000000 12 C 1.503466 0.000000 13 C 2.501029 1.356893 0.000000 14 C 2.912325 2.413643 1.444957 0.000000 15 C 2.551374 2.757549 2.413655 1.356895 0.000000 16 H 2.192626 3.328033 3.832053 3.365586 2.160678 17 H 1.112808 2.106587 3.008805 3.511882 3.270799 18 H 2.196666 1.089327 2.143668 3.413684 3.828314 19 H 3.486482 2.142079 1.085672 2.179450 3.376981 20 H 3.995486 3.376972 2.179447 1.085672 2.142076 21 H 3.514546 3.828331 3.413694 2.143659 1.089330 22 H 1.107741 2.160673 3.365598 3.832080 3.328092 23 H 2.176434 3.270916 3.512047 3.008918 2.106601 16 17 18 19 20 16 H 0.000000 17 H 2.899390 0.000000 18 H 4.170515 2.586421 0.000000 19 H 4.911408 3.875087 2.513530 0.000000 20 H 4.287084 4.541731 4.288390 2.471570 0.000000 21 H 2.458450 4.216497 4.884560 4.288392 2.513503 22 H 2.323615 1.769364 2.458394 4.287092 4.911443 23 H 1.769361 2.270411 4.216611 4.541920 3.875190 21 22 23 21 H 0.000000 22 H 4.170630 0.000000 23 H 2.586341 2.899301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717067 1.0762024 1.0051062 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9592624371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190755432537E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.002272083 -0.000000308 0.001187502 2 6 0.017258039 -0.001947577 -0.014475667 3 6 0.017261733 0.001953667 -0.014473365 4 1 0.000194368 0.000000188 0.000112153 5 1 0.000129941 -0.000000344 0.000080256 6 1 -0.000489299 0.000214662 0.000731974 7 1 -0.000490688 -0.000215141 0.000733098 8 8 0.002657887 -0.000486094 0.001325566 9 8 0.002652764 0.000487390 0.001335519 10 6 -0.001438933 -0.000151264 0.000189364 11 6 -0.001434278 0.000153079 0.000189268 12 6 -0.018768115 0.006270660 0.010588202 13 6 -0.000616091 0.002322125 0.000827836 14 6 -0.000618632 -0.002324228 0.000826467 15 6 -0.018775011 -0.006276958 0.010585374 16 1 0.000137802 0.000012573 -0.000921997 17 1 0.000709539 -0.000180857 0.000841830 18 1 -0.001358061 0.000474958 0.000878464 19 1 0.000612928 -0.000230241 -0.000679829 20 1 0.000612844 0.000230619 -0.000679635 21 1 -0.001358212 -0.000475431 0.000878286 22 1 0.000138635 -0.000012073 -0.000922416 23 1 0.000708759 0.000180595 0.000841750 ------------------------------------------------------------------- Cartesian Forces: Max 0.018775011 RMS 0.005497479 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232212 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28810 # 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 2.350955 -0.000064 0.383372 2 6 0 0.694231 0.677262 -1.044532 3 6 0 0.694211 -0.676829 -1.044779 4 1 0 3.392657 -0.000076 0.036197 5 1 0 2.204648 -0.000189 1.470592 6 1 0 0.285517 1.444390 -1.668490 7 1 0 0.285596 -1.443716 -1.669100 8 8 0 1.683790 -1.167073 -0.174675 9 8 0 1.683932 1.167165 -0.174392 10 6 0 -0.725412 -0.771261 1.451586 11 6 0 -0.725289 0.769908 1.452324 12 6 0 -1.210162 1.383874 0.169306 13 6 0 -2.039878 0.724775 -0.673984 14 6 0 -2.040070 -0.723774 -0.674652 15 6 0 -1.210530 -1.383887 0.168019 16 1 0 0.275942 -1.162486 1.719129 17 1 0 -1.411983 1.132574 2.249684 18 1 0 -0.999995 2.447195 0.061503 19 1 0 -2.596327 1.234636 -1.454628 20 1 0 -2.596674 -1.232764 -1.455754 21 1 0 -1.000725 -2.447183 0.059248 22 1 0 0.276090 1.160711 1.720366 23 1 0 -1.412058 -1.134592 2.248680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289631 0.000000 3 C 2.289635 1.354091 0.000000 4 H 1.098032 2.984671 2.984647 0.000000 5 H 1.097020 3.011004 3.011039 1.862487 0.000000 6 H 3.250018 1.069980 2.248470 3.827109 3.952684 7 H 3.249997 2.248469 1.069980 3.827005 3.952745 8 O 1.455485 2.266594 1.405947 2.080042 2.083223 9 O 1.455487 1.405936 2.266591 2.080033 2.083226 10 C 3.346620 3.216242 2.873341 4.422279 3.029879 11 C 3.346460 2.873658 3.216140 4.422191 3.029507 12 C 3.826573 2.366309 3.057309 4.808220 3.907672 13 C 4.574145 2.759514 3.094709 5.526500 4.810486 14 C 4.574306 3.094530 2.759618 5.526624 4.810746 15 C 3.826946 3.057243 2.366189 4.808497 3.908293 16 H 2.727848 3.346261 2.837253 3.727918 2.265527 17 H 4.350367 3.936408 4.308536 5.409897 3.869128 18 H 4.161915 2.688192 3.722058 5.028436 4.271411 19 H 5.420177 3.362531 3.827442 6.294045 5.755958 20 H 5.420421 3.827186 3.362720 6.294245 5.756338 21 H 4.162596 3.722011 2.688092 5.028983 4.272480 22 H 2.727639 2.837821 3.346253 3.727847 2.264820 23 H 4.350494 4.308656 3.936088 5.409944 3.869477 6 7 8 9 10 6 H 0.000000 7 H 2.888106 0.000000 8 O 3.317588 2.065135 0.000000 9 O 2.065127 3.317558 2.334238 0.000000 10 C 3.958025 3.348584 2.933539 3.493743 0.000000 11 C 3.349050 3.957943 3.493235 2.934002 1.541170 12 C 2.370277 3.689484 3.873063 2.922477 2.554179 13 C 2.629515 3.331731 4.206436 3.783129 2.912730 14 C 3.331216 2.629822 3.783335 4.206436 2.500294 15 C 3.689184 2.370016 2.922591 3.873374 1.502729 16 H 4.274560 3.399894 2.359778 3.315891 1.107857 17 H 4.281451 4.987575 4.555185 3.932179 2.175530 18 H 2.377190 4.448248 4.507928 2.982883 3.516559 19 H 2.897371 3.940183 5.072069 4.468129 3.996251 20 H 3.939471 2.897843 4.468540 5.071995 3.488155 21 H 4.447903 2.376711 2.983291 4.508379 2.196159 22 H 3.400722 4.274530 3.315325 2.360545 2.192662 23 H 4.987698 4.280956 3.931664 4.555713 1.113037 11 12 13 14 15 11 C 0.000000 12 C 1.502728 0.000000 13 C 2.500274 1.354245 0.000000 14 C 2.912690 2.417269 1.448549 0.000000 15 C 2.554160 2.767762 2.417280 1.354246 0.000000 16 H 2.192669 3.330827 3.827763 3.359549 2.159759 17 H 1.113040 2.105197 3.018011 3.520264 3.272077 18 H 2.196164 1.089239 2.142202 3.417414 3.838341 19 H 3.488141 2.140300 1.085817 2.180172 3.377881 20 H 3.996210 3.377873 2.180170 1.085817 2.140297 21 H 3.516562 3.838356 3.417424 2.142193 1.089242 22 H 1.107850 2.159753 3.359563 3.827792 3.330886 23 H 2.175536 3.272190 3.520422 3.018119 2.105210 16 17 18 19 20 16 H 0.000000 17 H 2.897910 0.000000 18 H 4.171994 2.585749 0.000000 19 H 4.906002 3.890374 2.513409 0.000000 20 H 4.282142 4.552865 4.288769 2.467400 0.000000 21 H 2.456732 4.216847 4.894378 4.288771 2.513384 22 H 2.323197 1.769339 2.456677 4.282152 4.906040 23 H 1.769335 2.267167 4.216958 4.553045 3.890473 21 22 23 21 H 0.000000 22 H 4.172106 0.000000 23 H 2.585672 2.897822 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644511 1.0706123 1.0006471 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5519432616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000061 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225300708826E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381824 -0.000000181 0.001186005 2 6 0.016562894 -0.001340482 -0.013965611 3 6 0.016565372 0.001345932 -0.013963612 4 1 0.000211411 0.000000195 0.000128675 5 1 0.000135723 -0.000000302 0.000080872 6 1 -0.000212364 0.000159302 0.000460594 7 1 -0.000213571 -0.000159642 0.000461648 8 8 0.003011354 -0.000361030 0.001143454 9 8 0.003005780 0.000362520 0.001153128 10 6 -0.001795104 -0.000175095 0.000498335 11 6 -0.001790468 0.000176509 0.000498222 12 6 -0.017949336 0.005782368 0.010243394 13 6 -0.000830239 0.001750501 0.000608794 14 6 -0.000832809 -0.001752194 0.000607923 15 6 -0.017955856 -0.005788410 0.010240882 16 1 0.000131793 0.000035152 -0.000975508 17 1 0.000766400 -0.000157761 0.000891203 18 1 -0.001575119 0.000506260 0.000987516 19 1 0.000529746 -0.000200563 -0.000594358 20 1 0.000529633 0.000200904 -0.000594172 21 1 -0.001575356 -0.000506781 0.000987327 22 1 0.000132584 -0.000034604 -0.000975863 23 1 0.000765707 0.000157400 0.000891152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955856 RMS 0.005276708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938614 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54575 # 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 2.353090 -0.000064 0.384406 2 6 0 0.708540 0.676115 -1.056543 3 6 0 0.708521 -0.675678 -1.056789 4 1 0 3.394963 -0.000074 0.037639 5 1 0 2.206066 -0.000192 1.471439 6 1 0 0.284200 1.446388 -1.665280 7 1 0 0.284267 -1.445717 -1.665880 8 8 0 1.685888 -1.167274 -0.173992 9 8 0 1.686026 1.167366 -0.173702 10 6 0 -0.727122 -0.771404 1.452133 11 6 0 -0.726995 0.770052 1.452871 12 6 0 -1.225667 1.388715 0.178130 13 6 0 -2.040642 0.726174 -0.673495 14 6 0 -2.040837 -0.725174 -0.674164 15 6 0 -1.226040 -1.388733 0.176841 16 1 0 0.277489 -1.162059 1.708800 17 1 0 -1.403947 1.131184 2.259381 18 1 0 -1.017410 2.452531 0.072282 19 1 0 -2.591296 1.232765 -1.460566 20 1 0 -2.591644 -1.230889 -1.461690 21 1 0 -1.018143 -2.452525 0.070026 22 1 0 0.277646 1.160289 1.710034 23 1 0 -1.404029 -1.133207 2.258376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288689 0.000000 3 C 2.288690 1.351793 0.000000 4 H 1.098065 2.978478 2.978453 0.000000 5 H 1.096931 3.015073 3.015105 1.862596 0.000000 6 H 3.251729 1.069553 2.247993 3.830017 3.952868 7 H 3.251710 2.247993 1.069553 3.829921 3.952926 8 O 1.455797 2.265433 1.405789 2.080404 2.083292 9 O 1.455799 1.405779 2.265429 2.080396 2.083296 10 C 3.350032 3.232629 2.892218 4.425758 3.032941 11 C 3.349869 2.892532 3.232528 4.425666 3.032567 12 C 3.844315 2.402784 3.086717 4.826872 3.921543 13 C 4.577277 2.776191 3.109663 5.529824 4.812783 14 C 4.577439 3.109485 2.776296 5.529951 4.813044 15 C 3.844693 3.086654 2.402669 4.827155 3.922166 16 H 2.722567 3.348404 2.840922 3.723122 2.263997 17 H 4.348630 3.957909 4.327153 5.407904 3.864331 18 H 4.180062 2.721912 3.746909 5.048318 4.285358 19 H 5.419478 3.370758 3.833273 6.292838 5.755998 20 H 5.419723 3.833018 3.370949 6.293041 5.756378 21 H 4.180743 3.746863 2.721813 5.048869 4.286423 22 H 2.722348 2.841485 3.348393 3.723039 2.263282 23 H 4.348761 4.327272 3.957590 5.407957 3.864683 6 7 8 9 10 6 H 0.000000 7 H 2.892104 0.000000 8 O 3.319623 2.065866 0.000000 9 O 2.065859 3.319598 2.334640 0.000000 10 C 3.957226 3.346582 2.936599 3.496492 0.000000 11 C 3.347060 3.957132 3.495986 2.937051 1.541456 12 C 2.383523 3.703279 3.890272 2.941214 2.556901 13 C 2.628162 3.332737 4.209712 3.785829 2.913138 14 C 3.332235 2.628457 3.786040 4.209713 2.499824 15 C 3.702991 2.383253 2.941335 3.890586 1.502127 16 H 4.264792 3.386587 2.351280 3.309685 1.108031 17 H 4.283942 4.989805 4.555359 3.933083 2.174760 18 H 2.392830 4.462276 4.524540 3.003453 3.518809 19 H 2.890678 3.935134 5.070479 4.467189 3.996956 20 H 3.934430 2.891143 4.467605 5.070405 3.489690 21 H 4.461940 2.392343 3.003864 4.524992 2.195696 22 H 3.387423 4.264751 3.309116 2.352030 2.192603 23 H 4.989940 4.283432 3.932577 4.555884 1.113163 11 12 13 14 15 11 C 0.000000 12 C 1.502126 0.000000 13 C 2.499806 1.352187 0.000000 14 C 2.913102 2.420626 1.451348 0.000000 15 C 2.556884 2.777448 2.420636 1.352188 0.000000 16 H 2.192610 3.332998 3.822890 3.353211 2.158444 17 H 1.113166 2.104688 3.028395 3.529501 3.273929 18 H 2.195701 1.089165 2.140910 3.420876 3.848347 19 H 3.489676 2.138828 1.085972 2.180587 3.378946 20 H 3.996918 3.378939 2.180585 1.085972 2.138825 21 H 3.518812 3.848360 3.420885 2.140902 1.089167 22 H 1.108025 2.158438 3.353226 3.822921 3.333057 23 H 2.174766 3.274038 3.529652 3.028499 2.104700 16 17 18 19 20 16 H 0.000000 17 H 2.896434 0.000000 18 H 4.173754 2.584332 0.000000 19 H 4.899999 3.906165 2.512880 0.000000 20 H 4.276526 4.564689 4.289390 2.463655 0.000000 21 H 2.455514 4.217238 4.905057 4.289392 2.512858 22 H 2.322348 1.769289 2.455461 4.276538 4.900040 23 H 1.769285 2.264391 4.217345 4.564861 3.906260 21 22 23 21 H 0.000000 22 H 4.173862 0.000000 23 H 2.584258 2.896348 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571045 1.0647410 0.9960475 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1220859122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000055 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258290664037E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 0.002429572 -0.000000052 0.001147125 2 6 0.015594290 -0.000910632 -0.013118245 3 6 0.015595752 0.000915428 -0.013116506 4 1 0.000223100 0.000000202 0.000144169 5 1 0.000132565 -0.000000271 0.000077921 6 1 0.000026049 0.000111713 0.000219687 7 1 0.000025007 -0.000111934 0.000220639 8 8 0.003260922 -0.000219301 0.000882680 9 8 0.003255078 0.000220888 0.000892002 10 6 -0.002068050 -0.000178320 0.000758160 11 6 -0.002063526 0.000179372 0.000757975 12 6 -0.016878034 0.005128684 0.009675852 13 6 -0.000947942 0.001298922 0.000435152 14 6 -0.000950463 -0.001300297 0.000434722 15 6 -0.016884036 -0.005134323 0.009673754 16 1 0.000115001 0.000054481 -0.000992860 17 1 0.000789866 -0.000125085 0.000896282 18 1 -0.001720621 0.000507541 0.001056412 19 1 0.000440772 -0.000168432 -0.000502186 20 1 0.000440630 0.000168723 -0.000502015 21 1 -0.001720911 -0.000508075 0.001056231 22 1 0.000115748 -0.000053907 -0.000993186 23 1 0.000789230 0.000124674 0.000896237 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884036 RMS 0.004966798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089646 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80342 # 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 2.355383 -0.000064 0.385457 2 6 0 0.722756 0.675277 -1.068426 3 6 0 0.722738 -0.674835 -1.068670 4 1 0 3.397519 -0.000071 0.039338 5 1 0 2.207494 -0.000195 1.472289 6 1 0 0.285291 1.447858 -1.664190 7 1 0 0.285347 -1.447189 -1.664781 8 8 0 1.688266 -1.167388 -0.173467 9 8 0 1.688400 1.167482 -0.173170 10 6 0 -0.729162 -0.771549 1.452930 11 6 0 -0.729030 0.770198 1.453668 12 6 0 -1.241062 1.393215 0.186927 13 6 0 -2.041547 0.727268 -0.673136 14 6 0 -2.041744 -0.726269 -0.673804 15 6 0 -1.241440 -1.393239 0.185637 16 1 0 0.278938 -1.161431 1.697799 17 1 0 -1.395331 1.130100 2.269590 18 1 0 -1.037167 2.458131 0.084309 19 1 0 -2.586919 1.231119 -1.465837 20 1 0 -2.587269 -1.229240 -1.466960 21 1 0 -1.037903 -2.458132 0.082051 22 1 0 0.279103 1.159667 1.699029 23 1 0 -1.395420 -1.132128 2.268585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288085 0.000000 3 C 2.288085 1.350112 0.000000 4 H 1.098110 2.972809 2.972783 0.000000 5 H 1.096848 3.019262 3.019290 1.862661 0.000000 6 H 3.253123 1.069201 2.247627 3.832032 3.953381 7 H 3.253106 2.247628 1.069201 3.831943 3.953435 8 O 1.456052 2.264636 1.405788 2.080735 2.083374 9 O 1.456054 1.405780 2.264631 2.080728 2.083378 10 C 3.353969 3.249401 2.911328 4.429776 3.036332 11 C 3.353801 2.911640 3.249299 4.429678 3.035956 12 C 3.862002 2.438837 3.116066 4.845561 3.935262 13 C 4.580680 2.792907 3.124678 5.533542 4.815226 14 C 4.580845 3.124503 2.793014 5.533671 4.815488 15 C 3.862384 3.116007 2.438727 4.845850 3.935886 16 H 2.717101 3.349996 2.843780 3.718171 2.262444 17 H 4.346848 3.979386 4.346032 5.405805 3.859224 18 H 4.200335 2.757662 3.773872 5.070624 4.300894 19 H 5.419359 3.379474 3.839822 6.292446 5.756311 20 H 5.419606 3.839567 3.379667 6.292652 5.756691 21 H 4.201017 3.773827 2.757565 5.071179 4.301955 22 H 2.716871 2.844340 3.349981 3.718076 2.261722 23 H 4.346984 4.346150 3.979068 5.405863 3.859579 6 7 8 9 10 6 H 0.000000 7 H 2.895047 0.000000 8 O 3.321160 2.066516 0.000000 9 O 2.066510 3.321139 2.334869 0.000000 10 C 3.958701 3.347512 2.940375 3.499806 0.000000 11 C 3.348001 3.958597 3.499303 2.940817 1.541747 12 C 2.399870 3.718419 3.907369 2.960130 2.559493 13 C 2.629756 3.335575 4.213181 3.788966 2.913582 14 C 3.335084 2.630040 3.789182 4.213182 2.499584 15 C 3.718145 2.399591 2.960261 3.907684 1.501652 16 H 4.255749 3.374706 2.342621 3.303171 1.108257 17 H 4.289533 4.994635 4.555826 3.934193 2.174163 18 H 2.413876 4.478827 4.542997 3.026680 3.521197 19 H 2.887197 3.932280 5.069542 4.466921 3.997642 20 H 3.931584 2.887655 4.467342 5.069468 3.491103 21 H 4.478499 2.413382 3.027095 4.543450 2.195266 22 H 3.375549 4.255697 3.302600 2.343354 2.192432 23 H 4.994781 4.289010 3.933698 4.556349 1.113198 11 12 13 14 15 11 C 0.000000 12 C 1.501652 0.000000 13 C 2.499567 1.350545 0.000000 14 C 2.913549 2.423668 1.453537 0.000000 15 C 2.559477 2.786454 2.423677 1.350546 0.000000 16 H 2.192439 3.334569 3.817482 3.346556 2.156831 17 H 1.113201 2.104879 3.039656 3.539425 3.276245 18 H 2.195270 1.089106 2.139718 3.424079 3.858114 19 H 3.491090 2.137577 1.086127 2.180803 3.380079 20 H 3.997608 3.380072 2.180801 1.086127 2.137574 21 H 3.521200 3.858127 3.424088 2.139711 1.089107 22 H 1.108251 2.156825 3.346573 3.817516 3.334627 23 H 2.174168 3.276351 3.539569 3.039755 2.104890 16 17 18 19 20 16 H 0.000000 17 H 2.895037 0.000000 18 H 4.175729 2.582132 0.000000 19 H 4.893468 3.922181 2.512019 0.000000 20 H 4.270297 4.577009 4.290217 2.460360 0.000000 21 H 2.454821 4.217641 4.916264 4.290219 2.511999 22 H 2.321099 1.769221 2.454770 4.270312 4.893511 23 H 1.769217 2.262228 4.217744 4.577173 3.922273 21 22 23 21 H 0.000000 22 H 4.175834 0.000000 23 H 2.582060 2.894952 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497937 1.0586327 0.9913385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6760087649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289334869129E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002430165 0.000000057 0.001082334 2 6 0.014498203 -0.000617444 -0.012088547 3 6 0.014498871 0.000621637 -0.012087036 4 1 0.000230336 0.000000204 0.000158297 5 1 0.000121872 -0.000000242 0.000072252 6 1 0.000214131 0.000074870 0.000024243 7 1 0.000213230 -0.000074990 0.000025085 8 8 0.003431386 -0.000084190 0.000578295 9 8 0.003425401 0.000085787 0.000587190 10 6 -0.002261562 -0.000166230 0.000959865 11 6 -0.002257222 0.000166979 0.000959585 12 6 -0.015697597 0.004416541 0.009004615 13 6 -0.001002229 0.000956643 0.000297905 14 6 -0.001004659 -0.000957773 0.000297827 15 6 -0.015703024 -0.004421703 0.009002968 16 1 0.000090133 0.000068922 -0.000980214 17 1 0.000784593 -0.000090365 0.000868193 18 1 -0.001798439 0.000484458 0.001089065 19 1 0.000355251 -0.000136982 -0.000414300 20 1 0.000355083 0.000137220 -0.000414137 21 1 -0.001798752 -0.000484990 0.001088904 22 1 0.000090830 -0.000068344 -0.000980532 23 1 0.000783997 0.000089939 0.000868141 ------------------------------------------------------------------- Cartesian Forces: Max 0.015703024 RMS 0.004615449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566617 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06110 # 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 2.357829 -0.000064 0.386512 2 6 0 0.736875 0.674656 -1.080106 3 6 0 0.736858 -0.674210 -1.080349 4 1 0 3.400327 -0.000069 0.041324 5 1 0 2.208864 -0.000198 1.473119 6 1 0 0.288501 1.448909 -1.664976 7 1 0 0.288546 -1.448242 -1.665558 8 8 0 1.690927 -1.167415 -0.173141 9 8 0 1.691056 1.167510 -0.172838 10 6 0 -0.731515 -0.771685 1.453958 11 6 0 -0.731379 0.770335 1.454696 12 6 0 -1.256368 1.397329 0.195681 13 6 0 -2.042564 0.728127 -0.672884 14 6 0 -2.042764 -0.727129 -0.673553 15 6 0 -1.256752 -1.397358 0.194389 16 1 0 0.280200 -1.160631 1.686287 17 1 0 -1.386307 1.129347 2.280108 18 1 0 -1.058948 2.463832 0.097426 19 1 0 -2.583184 1.229702 -1.470473 20 1 0 -2.583536 -1.227820 -1.471593 21 1 0 -1.059688 -2.463838 0.095166 22 1 0 0.280373 1.158875 1.687513 23 1 0 -1.386403 -1.131380 2.279102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287730 0.000000 3 C 2.287729 1.348867 0.000000 4 H 1.098161 2.967632 2.967607 0.000000 5 H 1.096770 3.023432 3.023458 1.862692 0.000000 6 H 3.254266 1.068915 2.247320 3.833335 3.954156 7 H 3.254251 2.247321 1.068915 3.833254 3.954207 8 O 1.456256 2.264073 1.405889 2.081044 2.083466 9 O 1.456258 1.405881 2.264068 2.081037 2.083469 10 C 3.358405 3.266428 2.930586 4.434303 3.039965 11 C 3.358234 2.930895 3.266325 4.434201 3.039587 12 C 3.879632 2.474451 3.145231 4.864294 3.948767 13 C 4.584326 2.809621 3.139707 5.537638 4.817721 14 C 4.584493 3.139535 2.809729 5.537771 4.817984 15 C 3.880018 3.145175 2.474344 4.864590 3.949392 16 H 2.711618 3.351084 2.845947 3.713220 2.260927 17 H 4.345093 4.000711 4.365011 5.403666 3.853876 18 H 4.222407 2.795123 3.802549 5.095007 4.317704 19 H 5.419809 3.388695 3.847045 6.292875 5.756832 20 H 5.420059 3.846792 3.388890 6.293085 5.757212 21 H 4.223090 3.802506 2.795027 5.095566 4.318763 22 H 2.711377 2.846503 3.351065 3.713112 2.260197 23 H 4.345232 4.365129 4.000393 5.403730 3.854235 6 7 8 9 10 6 H 0.000000 7 H 2.897152 0.000000 8 O 3.322276 2.067086 0.000000 9 O 2.067080 3.322259 2.334925 0.000000 10 C 3.962225 3.351065 2.944873 3.503683 0.000000 11 C 3.351563 3.962110 3.503183 2.945303 1.542020 12 C 2.418952 3.734735 3.924345 2.979250 2.561904 13 C 2.633940 3.340069 4.216844 3.792496 2.914060 14 C 3.339590 2.634214 3.792717 4.216845 2.499532 15 C 3.734472 2.418665 2.979389 3.924662 1.501284 16 H 4.247439 3.364172 2.334024 3.296529 1.108523 17 H 4.297766 5.001738 4.556634 3.935552 2.173752 18 H 2.439621 4.497575 4.563000 3.052215 3.523629 19 H 2.886601 3.931448 5.069247 4.467309 3.998315 20 H 3.930761 2.887052 4.467735 5.069173 3.492405 21 H 4.497256 2.439123 3.052635 4.563454 2.194857 22 H 3.365022 4.247377 3.295955 2.334739 2.192151 23 H 5.001895 4.297232 3.935067 4.557155 1.113158 11 12 13 14 15 11 C 0.000000 12 C 1.501284 0.000000 13 C 2.499517 1.349201 0.000000 14 C 2.914030 2.426378 1.455256 0.000000 15 C 2.561890 2.794687 2.426386 1.349201 0.000000 16 H 2.192158 3.335582 3.811605 3.339600 2.154998 17 H 1.113160 2.105596 3.051527 3.549867 3.278909 18 H 2.194861 1.089063 2.138586 3.427030 3.867468 19 H 3.492393 2.136495 1.086276 2.180900 3.381217 20 H 3.998284 3.381211 2.180898 1.086276 2.136492 21 H 3.523632 3.867479 3.427038 2.138580 1.089064 22 H 1.108517 2.154993 3.339619 3.811641 3.335640 23 H 2.173757 3.279012 3.550005 3.051622 2.105607 16 17 18 19 20 16 H 0.000000 17 H 2.893764 0.000000 18 H 4.177862 2.579170 0.000000 19 H 4.886491 3.938203 2.510912 0.000000 20 H 4.263532 4.589647 4.291210 2.457522 0.000000 21 H 2.454651 4.218013 4.927671 4.291212 2.510894 22 H 2.319506 1.769142 2.454602 4.263549 4.886537 23 H 1.769138 2.260727 4.218114 4.589804 3.938292 21 22 23 21 H 0.000000 22 H 4.177964 0.000000 23 H 2.579101 2.893680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426104 1.0523207 0.9865378 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2184623227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318250259240E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.002395282 0.000000143 0.001000554 2 6 0.013358472 -0.000420424 -0.010981465 3 6 0.013358569 0.000424087 -0.010980149 4 1 0.000233915 0.000000203 0.000170863 5 1 0.000105489 -0.000000219 0.000064644 6 1 0.000351876 0.000048375 -0.000122837 7 1 0.000351097 -0.000048415 -0.000122102 8 8 0.003546216 0.000028723 0.000258761 9 8 0.003540206 -0.000027184 0.000267173 10 6 -0.002386710 -0.000144898 0.001105147 11 6 -0.002382606 0.000145397 0.001104768 12 6 -0.014490780 0.003714071 0.008299500 13 6 -0.001018968 0.000702810 0.000190483 14 6 -0.001021282 -0.000703748 0.000190668 15 6 -0.014495610 -0.003718735 0.008298298 16 1 0.000060001 0.000077939 -0.000943972 17 1 0.000756234 -0.000058940 0.000817716 18 1 -0.001817326 0.000443427 0.001090635 19 1 0.000278719 -0.000108193 -0.000336353 20 1 0.000278532 0.000108380 -0.000336194 21 1 -0.001817640 -0.000443948 0.001090500 22 1 0.000060647 -0.000077374 -0.000944291 23 1 0.000755667 0.000058522 0.000817653 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495610 RMS 0.004251729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31878 # 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 2.360423 -0.000063 0.387559 2 6 0 0.750895 0.674190 -1.091529 3 6 0 0.750878 -0.673740 -1.091770 4 1 0 3.403394 -0.000066 0.043627 5 1 0 2.210106 -0.000200 1.473910 6 1 0 0.293537 1.449641 -1.667367 7 1 0 0.293573 -1.448975 -1.667941 8 8 0 1.693884 -1.167363 -0.173051 9 8 0 1.694009 1.167460 -0.172742 10 6 0 -0.734170 -0.771804 1.455201 11 6 0 -0.734030 0.770454 1.455938 12 6 0 -1.271607 1.401034 0.204387 13 6 0 -2.043680 0.728804 -0.672725 14 6 0 -2.043882 -0.727807 -0.673393 15 6 0 -1.271996 -1.401068 0.203094 16 1 0 0.281191 -1.159697 1.674421 17 1 0 -1.377046 1.128911 2.290768 18 1 0 -1.082426 2.469480 0.111466 19 1 0 -2.580054 1.228508 -1.474530 20 1 0 -2.580409 -1.226624 -1.475648 21 1 0 -1.083169 -2.469493 0.109205 22 1 0 0.281372 1.157947 1.675644 23 1 0 -1.377149 -1.130949 2.289761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287554 0.000000 3 C 2.287552 1.347930 0.000000 4 H 1.098216 2.962929 2.962905 0.000000 5 H 1.096701 3.027470 3.027493 1.862698 0.000000 6 H 3.255209 1.068686 2.247047 3.834104 3.955110 7 H 3.255195 2.247047 1.068685 3.834030 3.955158 8 O 1.456416 2.263658 1.406047 2.081335 2.083563 9 O 1.456419 1.406040 2.263653 2.081329 2.083566 10 C 3.363324 3.283618 2.949922 4.439319 3.043761 11 C 3.363149 2.950229 3.283514 4.439212 3.043381 12 C 3.897213 2.509624 3.174139 4.883089 3.962004 13 C 4.588200 2.826310 3.154723 5.542114 4.820185 14 C 4.588369 3.154554 2.826418 5.542250 4.820450 15 C 3.897603 3.174087 2.509521 4.883391 3.962630 16 H 2.706284 3.351752 2.847556 3.708421 2.259502 17 H 4.343439 4.021795 4.383968 5.401559 3.848352 18 H 4.245949 2.833959 3.832572 5.121117 4.335474 19 H 5.420801 3.398408 3.854887 6.294111 5.757487 20 H 5.421053 3.854637 3.398604 6.294325 5.757868 21 H 4.246633 3.832531 2.833866 5.121681 4.336530 22 H 2.706031 2.848107 3.351730 3.708301 2.258765 23 H 4.343584 4.384087 4.021478 5.401630 3.848715 6 7 8 9 10 6 H 0.000000 7 H 2.898615 0.000000 8 O 3.323050 2.067576 0.000000 9 O 2.067571 3.323036 2.334823 0.000000 10 C 3.967547 3.356907 2.950105 3.508132 0.000000 11 C 3.357413 3.967423 3.507636 2.950522 1.542258 12 C 2.440390 3.752059 3.941226 2.998610 2.564098 13 C 2.640361 3.346031 4.220724 3.796409 2.914568 14 C 3.345563 2.640625 3.796636 4.220724 2.499639 15 C 3.751807 2.440096 2.998757 3.941544 1.501000 16 H 4.239852 3.354880 2.325708 3.289943 1.108818 17 H 4.308196 5.010772 4.557839 3.937226 2.173518 18 H 2.469331 4.518179 4.584264 3.079711 3.526021 19 H 2.888532 3.932435 5.069575 4.468332 3.998982 20 H 3.931757 2.888976 4.468764 5.069502 3.493613 21 H 4.517869 2.468830 3.080135 4.584717 2.194460 22 H 3.355735 4.239781 3.289367 2.326405 2.191771 23 H 5.010938 4.307650 3.936751 4.558356 1.113058 11 12 13 14 15 11 C 0.000000 12 C 1.501000 0.000000 13 C 2.499625 1.348079 0.000000 14 C 2.914541 2.428759 1.456611 0.000000 15 C 2.564085 2.802102 2.428767 1.348079 0.000000 16 H 2.191778 3.336095 3.805333 3.332375 2.153011 17 H 1.113060 2.106693 3.063785 3.560664 3.281800 18 H 2.194464 1.089036 2.137503 3.429730 3.876270 19 H 3.493602 2.135547 1.086412 2.180933 3.382322 20 H 3.998954 3.382317 2.180931 1.086412 2.135544 21 H 3.526024 3.876280 3.429737 2.137498 1.089037 22 H 1.108811 2.153005 3.332397 3.805371 3.336153 23 H 2.173522 3.281899 3.560796 3.063876 2.106704 16 17 18 19 20 16 H 0.000000 17 H 2.892639 0.000000 18 H 4.180096 2.575516 0.000000 19 H 4.879153 3.954063 2.509638 0.000000 20 H 4.256310 4.602447 4.292326 2.455132 0.000000 21 H 2.454984 4.218304 4.938973 4.292328 2.509623 22 H 2.317645 1.769060 2.454936 4.256328 4.879202 23 H 1.769056 2.259861 4.218402 4.602597 3.954149 21 22 23 21 H 0.000000 22 H 4.180195 0.000000 23 H 2.575451 2.892556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356178 1.0458286 0.9816529 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7527885230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344977474311E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-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 0.002334348 0.000000206 0.000908905 2 6 0.012223583 -0.000288352 -0.009865676 3 6 0.012223307 0.000291563 -0.009864531 4 1 0.000234521 0.000000197 0.000181772 5 1 0.000085364 -0.000000198 0.000055786 6 1 0.000445059 0.000030347 -0.000225549 7 1 0.000444380 -0.000030330 -0.000224910 8 8 0.003623498 0.000111820 -0.000054992 9 8 0.003617563 -0.000110382 -0.000047096 10 6 -0.002457353 -0.000119788 0.001200839 11 6 -0.002453525 0.000120088 0.001200370 12 6 -0.013304541 0.003060876 0.007598538 13 6 -0.001015856 0.000516865 0.000109726 14 6 -0.001018033 -0.000517647 0.000110107 15 6 -0.013308789 -0.003065057 0.007597739 16 1 0.000027212 0.000081839 -0.000890344 17 1 0.000710541 -0.000033613 0.000753880 18 1 -0.001788114 0.000390829 0.001066679 19 1 0.000213825 -0.000083152 -0.000270559 20 1 0.000213623 0.000083295 -0.000270404 21 1 -0.001788414 -0.000391326 0.001066577 22 1 0.000027805 -0.000081300 -0.000890667 23 1 0.000709996 0.000033220 0.000753809 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308789 RMS 0.003892932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002252604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57648 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. 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 2.340884 -0.000063 0.377764 2 6 0 0.594968 0.707814 -0.966673 3 6 0 0.594908 -0.707420 -0.966940 4 1 0 3.382742 -0.000093 0.030377 5 1 0 2.199056 -0.000126 1.466203 6 1 0 0.364179 1.410202 -1.747148 7 1 0 0.364409 -1.409477 -1.747809 8 8 0 1.677400 -1.164642 -0.179971 9 8 0 1.677558 1.164731 -0.179727 10 6 0 -0.723137 -0.771284 1.454379 11 6 0 -0.723030 0.769918 1.455114 12 6 0 -1.096909 1.351083 0.114665 13 6 0 -2.045051 0.697974 -0.685389 14 6 0 -2.045229 -0.696953 -0.686037 15 6 0 -1.097232 -1.351065 0.113387 16 1 0 0.268095 -1.160742 1.763645 17 1 0 -1.443414 1.142079 2.212342 18 1 0 -0.953534 2.427806 0.027522 19 1 0 -2.645325 1.251841 -1.400312 20 1 0 -2.645669 -1.250000 -1.401450 21 1 0 -0.954309 -2.427779 0.025288 22 1 0 0.268182 1.158922 1.764989 23 1 0 -1.443401 -1.144105 2.211382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314481 0.000000 3 C 2.314522 1.415233 0.000000 4 H 1.098246 3.044162 3.044169 0.000000 5 H 1.097641 2.998860 2.998956 1.860836 0.000000 6 H 3.226679 1.075060 2.268541 3.776274 3.959977 7 H 3.226602 2.268535 1.075068 3.776061 3.960059 8 O 1.451731 2.301444 1.414270 2.075719 2.082813 9 O 1.451738 1.414234 2.301474 2.075719 2.082772 10 C 3.337979 3.128358 2.757554 4.413701 3.022256 11 C 3.337833 2.757903 3.128232 4.413633 3.021867 12 C 3.703139 2.108444 2.875682 4.679750 3.809962 13 C 4.566616 2.654980 3.003963 5.519109 4.809276 14 C 4.566762 3.003792 2.655059 5.519214 4.809538 15 C 3.703477 2.875596 2.108252 4.679977 3.810598 16 H 2.750327 3.324603 2.787186 3.748647 2.272468 17 H 4.357875 3.801280 4.205144 5.418239 3.889594 18 H 4.107360 2.518860 3.635418 4.969707 4.231250 19 H 5.439770 3.314138 3.811250 6.320744 5.766485 20 H 5.440005 3.811010 3.314293 6.320928 5.766886 21 H 4.108082 3.635407 2.518775 4.970281 4.232427 22 H 2.750224 2.787878 3.324668 3.748690 2.271770 23 H 4.357958 4.205304 3.800938 5.418228 3.889919 6 7 8 9 10 6 H 0.000000 7 H 2.819679 0.000000 8 O 3.287919 2.059613 0.000000 9 O 2.059618 3.287824 2.329373 0.000000 10 C 4.023793 3.441519 2.930598 3.490243 0.000000 11 C 3.441870 4.023805 3.489712 2.931111 1.541202 12 C 2.367408 3.636613 3.756657 2.796259 2.537515 13 C 2.727451 3.372772 4.193021 3.785681 2.912866 14 C 3.372136 2.727894 3.785868 4.193013 2.516909 15 C 3.636194 2.367247 2.796318 3.756941 1.508096 16 H 4.352546 3.521570 2.400792 3.342321 1.108992 17 H 4.360831 5.045935 4.558903 3.932299 2.180428 18 H 2.433380 4.428715 4.457639 2.925911 3.510439 19 H 3.033561 4.032600 5.100448 4.492742 3.992130 20 H 4.031795 3.034134 4.493130 5.100375 3.475781 21 H 4.428322 2.433070 2.926353 4.458126 2.199935 22 H 3.522422 4.352663 3.341812 2.401728 2.192005 23 H 5.045967 4.360480 3.931715 4.559442 1.109427 11 12 13 14 15 11 C 0.000000 12 C 1.508093 0.000000 13 C 2.516877 1.402002 0.000000 14 C 2.912807 2.394762 1.394927 0.000000 15 C 2.537485 2.702149 2.394779 1.402013 0.000000 16 H 2.192024 3.300249 3.847498 3.401104 2.150277 17 H 1.109437 2.136352 2.992665 3.484942 3.277381 18 H 2.199942 1.089717 2.166096 3.386013 3.782577 19 H 3.475762 2.168546 1.085454 2.160578 3.385704 20 H 3.992063 3.385690 2.160576 1.085452 2.168548 21 H 3.510435 3.782608 3.386017 2.166067 1.089725 22 H 1.108985 2.150342 3.401157 3.847553 3.300330 23 H 2.180449 3.277536 3.485186 2.992854 2.136410 16 17 18 19 20 16 H 0.000000 17 H 2.904062 0.000000 18 H 4.169434 2.581960 0.000000 19 H 4.931450 3.808925 2.506743 0.000000 20 H 4.303000 4.497439 4.293197 2.501841 0.000000 21 H 2.474174 4.215011 4.855586 4.293188 2.506679 22 H 2.319665 1.769172 2.474156 4.303055 4.931507 23 H 1.769170 2.286184 4.215182 4.497722 3.809096 21 22 23 21 H 0.000000 22 H 4.169588 0.000000 23 H 2.581866 2.903914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037442 1.1009769 1.0258792 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5237724881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= 0.000912 0.000001 -0.002019 Rot= 1.000000 -0.000001 0.000273 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669735947497E-02 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798454 0.000002137 -0.000467816 2 6 -0.011891726 0.007586756 0.008277578 3 6 -0.011891398 -0.007589728 0.008262787 4 1 -0.000076828 -0.000000054 -0.000053345 5 1 -0.000016655 -0.000003604 -0.000031239 6 1 0.001250450 -0.000756171 -0.000861347 7 1 0.001248260 0.000758757 -0.000860851 8 8 -0.000102374 0.000431577 -0.000656598 9 8 -0.000101738 -0.000433561 -0.000655534 10 6 -0.000559470 -0.000125836 0.000744003 11 6 -0.000560031 0.000126145 0.000748391 12 6 0.015030236 -0.002750063 -0.005198934 13 6 -0.002447160 -0.005220527 -0.002767162 14 6 -0.002445419 0.005223874 -0.002763728 15 6 0.015031000 0.002747388 -0.005188106 16 1 -0.000058127 0.000040924 0.000230609 17 1 -0.000128860 0.000048829 -0.000124087 18 1 -0.000069511 -0.000070456 -0.000029755 19 1 -0.000577559 0.000175936 0.000664713 20 1 -0.000577298 -0.000176546 0.000664310 21 1 -0.000065885 0.000071433 -0.000030510 22 1 -0.000059904 -0.000039448 0.000222714 23 1 -0.000131548 -0.000047763 -0.000126094 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031000 RMS 0.004080597 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 = 0.000014901 at pt 46 Maximum DWI gradient std dev = 0.023520791 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 2.339980 -0.000063 0.377224 2 6 0 0.581635 0.716023 -0.957159 3 6 0 0.581576 -0.715630 -0.957442 4 1 0 3.381809 -0.000092 0.029640 5 1 0 2.198883 -0.000157 1.465830 6 1 0 0.380425 1.402304 -1.761379 7 1 0 0.380637 -1.401555 -1.762042 8 8 0 1.677374 -1.164294 -0.180512 9 8 0 1.677534 1.164381 -0.180265 10 6 0 -0.723809 -0.771422 1.455254 11 6 0 -0.723702 0.770057 1.455989 12 6 0 -1.080075 1.347921 0.108683 13 6 0 -2.047727 0.692160 -0.688411 14 6 0 -2.047901 -0.691136 -0.689054 15 6 0 -1.080396 -1.347905 0.107416 16 1 0 0.267476 -1.160118 1.766759 17 1 0 -1.445095 1.142773 2.210895 18 1 0 -0.954723 2.427457 0.027325 19 1 0 -2.653614 1.254649 -1.391650 20 1 0 -2.653953 -1.252817 -1.392792 21 1 0 -0.955465 -2.427423 0.025085 22 1 0 0.267573 1.158312 1.768035 23 1 0 -1.445114 -1.144784 2.209913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320589 0.000000 3 C 2.320636 1.431653 0.000000 4 H 1.098282 3.054106 3.054116 0.000000 5 H 1.097712 2.999880 2.999972 1.860633 0.000000 6 H 3.221818 1.076215 2.274297 3.766002 3.960880 7 H 3.221748 2.274285 1.076220 3.765800 3.960946 8 O 1.451051 2.310717 1.416225 2.074759 2.082698 9 O 1.451054 1.416186 2.310751 2.074755 2.082687 10 C 3.338254 3.120322 2.743765 4.414003 3.022762 11 C 3.338108 2.744104 3.120203 4.413935 3.022388 12 C 3.685913 2.072824 2.855863 4.661737 3.796147 13 C 4.568011 2.643169 2.994576 5.520387 4.811835 14 C 4.568154 2.994401 2.643253 5.520490 4.812084 15 C 3.686251 2.855778 2.072642 4.661965 3.796760 16 H 2.751691 3.322398 2.778039 3.749974 2.272971 17 H 4.358349 3.785012 4.195166 5.418764 3.891013 18 H 4.107353 2.501722 3.634416 4.969759 4.231766 19 H 5.444189 3.308434 3.812741 6.326196 5.769441 20 H 5.444421 3.812498 3.308587 6.326378 5.769826 21 H 4.108045 3.634382 2.501617 4.970302 4.232881 22 H 2.751555 2.778658 3.322421 3.749984 2.272297 23 H 4.358448 4.195314 3.784678 5.418773 3.891342 6 7 8 9 10 6 H 0.000000 7 H 2.803860 0.000000 8 O 3.281561 2.058896 0.000000 9 O 2.058888 3.281461 2.328675 0.000000 10 C 4.036229 3.459459 2.931852 3.491233 0.000000 11 C 3.459811 4.036234 3.490704 2.932364 1.541479 12 C 2.373426 3.632205 3.741442 2.778775 2.536098 13 C 2.747997 3.381313 4.192942 3.789298 2.913783 14 C 3.380701 2.748417 3.789481 4.192932 2.521452 15 C 3.631810 2.373261 2.778833 3.741727 1.508693 16 H 4.361940 3.538860 2.404099 3.344019 1.109399 17 H 4.379365 5.058767 4.559736 3.933055 2.180685 18 H 2.456221 4.432421 4.457781 2.926984 3.510717 19 H 3.060048 4.049604 5.106427 4.498271 3.991737 20 H 4.048824 3.060590 4.498650 5.106354 3.473983 21 H 4.432028 2.455890 2.927389 4.458241 2.200316 22 H 3.539637 4.362012 3.343482 2.404974 2.191927 23 H 5.058796 4.379010 3.932486 4.560277 1.108689 11 12 13 14 15 11 C 0.000000 12 C 1.508695 0.000000 13 C 2.521420 1.414826 0.000000 14 C 2.913725 2.393914 1.383296 0.000000 15 C 2.536069 2.695827 2.393937 1.414841 0.000000 16 H 2.191937 3.294749 3.849540 3.407629 2.146030 17 H 1.108696 2.143506 2.995362 3.483719 3.280413 18 H 2.200324 1.089830 2.172140 3.381399 3.778303 19 H 3.473965 2.176171 1.085374 2.155599 3.390501 20 H 3.991671 3.390481 2.155597 1.085372 2.176177 21 H 3.510710 3.778326 3.381407 2.172120 1.089837 22 H 1.109388 2.146056 3.407644 3.849567 3.294814 23 H 2.180700 3.280549 3.483933 2.995523 2.143543 16 17 18 19 20 16 H 0.000000 17 H 2.904042 0.000000 18 H 4.170144 2.580476 0.000000 19 H 4.933499 3.801494 2.505034 0.000000 20 H 4.304196 4.492966 4.295176 2.507467 0.000000 21 H 2.476909 4.214713 4.854881 4.295172 2.504982 22 H 2.318430 1.769067 2.476855 4.304210 4.933527 23 H 1.769064 2.287557 4.214865 4.493218 3.801638 21 22 23 21 H 0.000000 22 H 4.170275 0.000000 23 H 2.580387 2.903929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066478 1.1037499 1.0281638 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6434784803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= 0.000089 0.000000 -0.000108 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106370163066E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708890 -0.000000545 -0.001017785 2 6 -0.023912613 0.014282919 0.017005576 3 6 -0.023915495 -0.014286889 0.016984306 4 1 -0.000152189 0.000000011 -0.000119983 5 1 -0.000021538 -0.000001189 -0.000054991 6 1 0.002388919 -0.001393312 -0.001835784 7 1 0.002389260 0.001395512 -0.001835988 8 8 -0.000161713 0.000855840 -0.001320459 9 8 -0.000157819 -0.000858442 -0.001316991 10 6 -0.001106277 -0.000214526 0.001512282 11 6 -0.001104199 0.000216117 0.001508491 12 6 0.029907351 -0.005832307 -0.011170053 13 6 -0.004414523 -0.008978250 -0.005142860 14 6 -0.004408819 0.008981685 -0.005134048 15 6 0.029915129 0.005832988 -0.011159244 16 1 -0.000107145 0.000107776 0.000500913 17 1 -0.000277517 0.000128650 -0.000272138 18 1 -0.000150668 -0.000120906 -0.000050248 19 1 -0.001233521 0.000414787 0.001372565 20 1 -0.001233020 -0.000416127 0.001372110 21 1 -0.000149041 0.000121135 -0.000050238 22 1 -0.000106194 -0.000107575 0.000497621 23 1 -0.000279478 -0.000127354 -0.000273053 ------------------------------------------------------------------- Cartesian Forces: Max 0.029915129 RMS 0.008107526 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 = 0.000015065 at pt 13 Maximum DWI gradient std dev = 0.011047556 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # 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 2.338988 -0.000063 0.376636 2 6 0 0.568134 0.723948 -0.947428 3 6 0 0.568073 -0.723558 -0.947723 4 1 0 3.380770 -0.000092 0.028779 5 1 0 2.198759 -0.000163 1.465451 6 1 0 0.395917 1.393507 -1.774273 7 1 0 0.396134 -1.392744 -1.774936 8 8 0 1.677299 -1.163925 -0.181070 9 8 0 1.677461 1.164012 -0.180822 10 6 0 -0.724426 -0.771530 1.456077 11 6 0 -0.724318 0.770166 1.456810 12 6 0 -1.063160 1.344614 0.102276 13 6 0 -2.050162 0.687263 -0.691264 14 6 0 -2.050333 -0.686238 -0.691901 15 6 0 -1.063476 -1.344597 0.101015 16 1 0 0.266754 -1.159360 1.770235 17 1 0 -1.447059 1.143722 2.208910 18 1 0 -0.955643 2.426853 0.027015 19 1 0 -2.662200 1.257676 -1.382383 20 1 0 -2.662536 -1.255853 -1.383529 21 1 0 -0.956377 -2.426817 0.024775 22 1 0 0.266855 1.157554 1.771493 23 1 0 -1.447089 -1.145725 2.207925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326641 0.000000 3 C 2.326695 1.447505 0.000000 4 H 1.098324 3.064006 3.064021 0.000000 5 H 1.097808 3.000876 3.000974 1.860423 0.000000 6 H 3.216204 1.077795 2.279208 3.755325 3.960854 7 H 3.216132 2.279196 1.077801 3.755119 3.960915 8 O 1.450325 2.319831 1.418472 2.073730 2.082617 9 O 1.450327 1.418432 2.319870 2.073724 2.082611 10 C 3.338391 3.111913 2.729672 4.414174 3.023261 11 C 3.338244 2.730005 3.111794 4.414104 3.022889 12 C 3.668520 2.036719 2.835622 4.643506 3.782431 13 C 4.569186 2.631053 2.985187 5.521407 4.814281 14 C 4.569326 2.985010 2.631138 5.521508 4.814525 15 C 3.668855 2.835535 2.036539 4.643730 3.783037 16 H 2.753224 3.320146 2.769117 3.751489 2.273605 17 H 4.358855 3.768247 4.184713 5.419337 3.892710 18 H 4.106915 2.484214 3.632755 4.969361 4.231992 19 H 5.448664 3.302894 3.814300 6.331733 5.772456 20 H 5.448893 3.814056 3.303044 6.331911 5.772836 21 H 4.107599 3.632717 2.484108 4.969895 4.233094 22 H 2.753078 2.769714 3.320158 3.751488 2.272933 23 H 4.358960 4.184859 3.767919 5.419352 3.893044 6 7 8 9 10 6 H 0.000000 7 H 2.786251 0.000000 8 O 3.274248 2.057706 0.000000 9 O 2.057695 3.274141 2.327937 0.000000 10 C 4.046939 3.475774 2.933003 3.492108 0.000000 11 C 3.476115 4.046946 3.491579 2.933512 1.541697 12 C 2.377547 3.625823 3.726013 2.761116 2.534874 13 C 2.766765 3.388973 4.192990 3.792494 2.914915 14 C 3.388363 2.767185 3.792674 4.192979 2.525691 15 C 3.625431 2.377387 2.761170 3.726296 1.509819 16 H 4.370051 3.555199 2.407747 3.345859 1.109749 17 H 4.395987 5.069719 4.560576 3.933682 2.181088 18 H 2.477732 4.434371 4.457508 2.927661 3.510746 19 H 3.086115 4.065984 5.112589 4.503907 3.991179 20 H 4.065209 3.086649 4.504279 5.112516 3.471916 21 H 4.433977 2.477409 2.928057 4.457962 2.200545 22 H 3.555951 4.370114 3.345314 2.408606 2.191687 23 H 5.069740 4.395642 3.933119 4.561119 1.107943 11 12 13 14 15 11 C 0.000000 12 C 1.509823 0.000000 13 C 2.525660 1.426881 0.000000 14 C 2.914857 2.393656 1.373501 0.000000 15 C 2.534844 2.689212 2.393682 1.426899 0.000000 16 H 2.191696 3.289474 3.851894 3.413920 2.142456 17 H 1.107950 2.150731 2.997181 3.482442 3.283609 18 H 2.200554 1.090167 2.177169 3.377354 3.773717 19 H 3.471898 2.183736 1.085176 2.151731 3.395323 20 H 3.991111 3.395298 2.151728 1.085174 2.183745 21 H 3.510737 3.773738 3.377362 2.177150 1.090175 22 H 1.109738 2.142479 3.413929 3.851914 3.289535 23 H 2.181103 3.283739 3.482648 2.997336 2.150762 16 17 18 19 20 16 H 0.000000 17 H 2.904097 0.000000 18 H 4.170611 2.578484 0.000000 19 H 4.935568 3.793013 2.503141 0.000000 20 H 4.305377 4.487868 4.297143 2.513529 0.000000 21 H 2.479742 4.214257 4.853670 4.297140 2.503089 22 H 2.316915 1.768905 2.479683 4.305384 4.935588 23 H 1.768902 2.289447 4.214404 4.488111 3.793149 21 22 23 21 H 0.000000 22 H 4.170736 0.000000 23 H 2.578398 2.903992 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097365 1.1066525 1.0304734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7791775564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168378832485E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-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 -0.002568114 -0.000000951 -0.001513778 2 6 -0.033035716 0.018543891 0.023845257 3 6 -0.033039887 -0.018549750 0.023817707 4 1 -0.000223075 -0.000000121 -0.000186441 5 1 -0.000025792 -0.000000811 -0.000079484 6 1 0.003059917 -0.001982114 -0.002306491 7 1 0.003061051 0.001984934 -0.002306392 8 8 -0.000385774 0.001219242 -0.001846173 9 8 -0.000380142 -0.001222445 -0.001843038 10 6 -0.001363324 -0.000225228 0.001899875 11 6 -0.001360078 0.000226998 0.001894326 12 6 0.040960737 -0.008419526 -0.016349927 13 6 -0.005345007 -0.010196121 -0.006525010 14 6 -0.005337431 0.010200368 -0.006514880 15 6 0.040971363 0.008421814 -0.016336294 16 1 -0.000164370 0.000170234 0.000775355 17 1 -0.000444751 0.000225205 -0.000489257 18 1 -0.000136141 -0.000188272 -0.000091530 19 1 -0.001749578 0.000624395 0.001982709 20 1 -0.001748900 -0.000626304 0.001982086 21 1 -0.000134874 0.000188674 -0.000091197 22 1 -0.000163491 -0.000170521 0.000772448 23 1 -0.000446625 -0.000223590 -0.000489870 ------------------------------------------------------------------- Cartesian Forces: Max 0.040971363 RMS 0.011081942 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006534626 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # 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 2.337874 -0.000063 0.375986 2 6 0 0.554418 0.731373 -0.937405 3 6 0 0.554356 -0.730985 -0.937711 4 1 0 3.379616 -0.000093 0.027807 5 1 0 2.198631 -0.000166 1.465041 6 1 0 0.410270 1.383912 -1.785468 7 1 0 0.410493 -1.383135 -1.786131 8 8 0 1.677138 -1.163537 -0.181649 9 8 0 1.677301 1.163623 -0.181400 10 6 0 -0.724947 -0.771606 1.456806 11 6 0 -0.724838 0.770243 1.457536 12 6 0 -1.046198 1.341045 0.095316 13 6 0 -2.052226 0.683363 -0.693852 14 6 0 -2.052393 -0.682336 -0.694486 15 6 0 -1.046509 -1.341027 0.094060 16 1 0 0.265869 -1.158498 1.774284 17 1 0 -1.449463 1.144956 2.206140 18 1 0 -0.956003 2.425914 0.026460 19 1 0 -2.671005 1.260932 -1.372445 20 1 0 -2.671338 -1.259119 -1.373593 21 1 0 -0.956731 -2.425876 0.024222 22 1 0 0.265975 1.156690 1.775530 23 1 0 -1.449502 -1.146951 2.205152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332532 0.000000 3 C 2.332591 1.462357 0.000000 4 H 1.098387 3.073828 3.073845 0.000000 5 H 1.097921 3.001721 3.001825 1.860206 0.000000 6 H 3.209818 1.079721 2.283034 3.744389 3.959762 7 H 3.209741 2.283023 1.079728 3.744178 3.959819 8 O 1.449551 2.328594 1.421046 2.072656 2.082541 9 O 1.449552 1.421003 2.328637 2.072649 2.082536 10 C 3.338311 3.102896 2.715138 4.414148 3.023656 11 C 3.338162 2.715465 3.102778 4.414078 3.023286 12 C 3.650929 2.000046 2.814644 4.625044 3.768807 13 C 4.569967 2.618437 2.975586 5.522029 4.816411 14 C 4.570104 2.975407 2.618524 5.522127 4.816650 15 C 3.651262 2.814557 1.999868 4.625265 3.769407 16 H 2.755070 3.317849 2.760599 3.753332 2.274408 17 H 4.359410 3.750795 4.173516 5.419988 3.894756 18 H 4.105747 2.466146 3.629988 4.968209 4.231677 19 H 5.453072 3.297431 3.815715 6.337263 5.775383 20 H 5.453297 3.815471 3.297578 6.337437 5.775760 21 H 4.106425 3.629947 2.466040 4.968736 4.232770 22 H 2.754917 2.761178 3.317853 3.753324 2.273737 23 H 4.359520 4.173662 3.750474 5.420008 3.895093 6 7 8 9 10 6 H 0.000000 7 H 2.767047 0.000000 8 O 3.265990 2.055961 0.000000 9 O 2.055950 3.265875 2.327160 0.000000 10 C 4.055529 3.489961 2.933966 3.492796 0.000000 11 C 3.490292 4.055538 3.492266 2.934473 1.541849 12 C 2.379177 3.617036 3.710283 2.743264 2.533802 13 C 2.783214 3.395360 4.193035 3.795080 2.916150 14 C 3.394751 2.783634 3.795255 4.193023 2.529454 15 C 3.616646 2.379023 2.743314 3.710565 1.511528 16 H 4.376818 3.570425 2.411924 3.347997 1.110042 17 H 4.410061 5.078278 4.561393 3.934126 2.181659 18 H 2.497109 4.434145 4.456557 2.927606 3.510472 19 H 3.111265 4.081404 5.118828 4.509526 3.990365 20 H 4.080632 3.111792 4.509890 5.118756 3.469476 21 H 4.433752 2.496796 2.927994 4.457007 2.200597 22 H 3.571156 4.376873 3.347444 2.412771 2.191309 23 H 5.078294 4.409728 3.933569 4.561938 1.107197 11 12 13 14 15 11 C 0.000000 12 C 1.511533 0.000000 13 C 2.529423 1.437854 0.000000 14 C 2.916091 2.393802 1.365699 0.000000 15 C 2.533772 2.682072 2.393831 1.437874 0.000000 16 H 2.191317 3.284534 3.854570 3.419926 2.139814 17 H 1.107203 2.157927 2.997723 3.480826 3.286847 18 H 2.200605 1.090787 2.181063 3.373878 3.768634 19 H 3.469458 2.191059 1.084879 2.149093 3.399973 20 H 3.990296 3.399945 2.149089 1.084877 2.191069 21 H 3.510461 3.768654 3.373886 2.181043 1.090795 22 H 1.110032 2.139836 3.419932 3.854585 3.284592 23 H 2.181673 3.286972 3.481027 2.997874 2.157956 16 17 18 19 20 16 H 0.000000 17 H 2.904266 0.000000 18 H 4.170835 2.575919 0.000000 19 H 4.937689 3.783105 2.501070 0.000000 20 H 4.306558 4.481857 4.299068 2.520051 0.000000 21 H 2.482683 4.213596 4.851790 4.299066 2.501017 22 H 2.315188 1.768697 2.482620 4.306560 4.937703 23 H 1.768694 2.291908 4.213740 4.482094 3.783237 21 22 23 21 H 0.000000 22 H 4.170955 0.000000 23 H 2.575835 2.904168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132056 1.1097709 1.0328808 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9409510044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245731915622E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.003344998 -0.000001157 -0.001933191 2 6 -0.039073456 0.020272122 0.028654373 3 6 -0.039077249 -0.020278717 0.028622578 4 1 -0.000287636 -0.000000220 -0.000243878 5 1 -0.000032794 -0.000000653 -0.000101340 6 1 0.003255798 -0.002448040 -0.002311572 7 1 0.003257179 0.002451104 -0.002311295 8 8 -0.000813797 0.001495736 -0.002230168 9 8 -0.000806905 -0.001499544 -0.002227358 10 6 -0.001313624 -0.000173891 0.001891306 11 6 -0.001309787 0.000175925 0.001884631 12 6 0.047969664 -0.010488274 -0.020508622 13 6 -0.005247683 -0.009498297 -0.006920239 14 6 -0.005238996 0.009502352 -0.006910691 15 6 0.047981377 0.010492124 -0.020492123 16 1 -0.000234134 0.000214899 0.001038312 17 1 -0.000628340 0.000326759 -0.000766378 18 1 -0.000008510 -0.000290797 -0.000165963 19 1 -0.002088040 0.000783000 0.002464563 20 1 -0.002087216 -0.000785384 0.002463791 21 1 -0.000007363 0.000291230 -0.000165376 22 1 -0.000233294 -0.000215498 0.001035502 23 1 -0.000630198 -0.000324780 -0.000766862 ------------------------------------------------------------------- Cartesian Forces: Max 0.047981377 RMS 0.012979097 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 = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004540698 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # 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 2.336629 -0.000064 0.375275 2 6 0 0.540548 0.738257 -0.927111 3 6 0 0.540484 -0.737871 -0.927428 4 1 0 3.378338 -0.000094 0.026728 5 1 0 2.198479 -0.000168 1.464594 6 1 0 0.423148 1.373689 -1.794768 7 1 0 0.423377 -1.372899 -1.795430 8 8 0 1.676864 -1.163131 -0.182249 9 8 0 1.677029 1.163216 -0.181999 10 6 0 -0.725356 -0.771651 1.457400 11 6 0 -0.725246 0.770288 1.458128 12 6 0 -1.029229 1.337227 0.087846 13 6 0 -2.053900 0.680330 -0.696168 14 6 0 -2.054065 -0.679302 -0.696799 15 6 0 -1.029536 -1.337207 0.086596 16 1 0 0.264782 -1.157589 1.778928 17 1 0 -1.452370 1.146458 2.202475 18 1 0 -0.955638 2.424609 0.025605 19 1 0 -2.679918 1.264379 -1.361845 20 1 0 -2.680247 -1.262576 -1.362997 21 1 0 -0.956362 -2.424569 0.023371 22 1 0 0.264891 1.155778 1.780163 23 1 0 -1.452416 -1.148444 2.201485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338212 0.000000 3 C 2.338275 1.476128 0.000000 4 H 1.098473 3.083508 3.083528 0.000000 5 H 1.098044 3.002376 3.002486 1.859979 0.000000 6 H 3.202763 1.081843 2.285767 3.733399 3.957615 7 H 3.202681 2.285757 1.081851 3.733182 3.957667 8 O 1.448740 2.336944 1.423902 2.071555 2.082464 9 O 1.448739 1.423858 2.336992 2.071547 2.082460 10 C 3.337978 3.093255 2.700166 4.413890 3.023913 11 C 3.337827 2.700486 3.093137 4.413818 3.023543 12 C 3.633175 1.962931 2.792993 4.606387 3.755284 13 C 4.570303 2.605350 2.965739 5.522206 4.818164 14 C 4.570438 2.965557 2.605438 5.522301 4.818399 15 C 3.633505 2.792905 1.962757 4.606605 3.755880 16 H 2.757291 3.315558 2.752552 3.755560 2.275437 17 H 4.360010 3.732648 4.161545 5.420719 3.897168 18 H 4.103697 2.447453 3.626008 4.966138 4.230684 19 H 5.457302 3.291990 3.816899 6.342672 5.778114 20 H 5.457525 3.816654 3.292134 6.342843 5.778488 21 H 4.104370 3.625965 2.447349 4.966660 4.231769 22 H 2.757132 2.753115 3.315555 3.755546 2.274766 23 H 4.360124 4.161690 3.732335 5.420744 3.897510 6 7 8 9 10 6 H 0.000000 7 H 2.746588 0.000000 8 O 3.256912 2.053676 0.000000 9 O 2.053664 3.256789 2.326347 0.000000 10 C 4.061790 3.501712 2.934683 3.493249 0.000000 11 C 3.502032 4.061801 3.492718 2.935189 1.541940 12 C 2.378016 3.605769 3.694276 2.725239 2.532860 13 C 2.797041 3.400151 4.192978 3.797023 2.917385 14 C 3.399543 2.797460 3.797194 4.192964 2.532700 15 C 3.605382 2.377867 2.725285 3.694557 1.513764 16 H 4.382208 3.584347 2.416655 3.350494 1.110271 17 H 4.421216 5.084174 4.562150 3.934353 2.182390 18 H 2.513811 4.431582 4.454789 2.926627 3.509864 19 H 3.135027 4.095568 5.125017 4.515004 3.989220 20 H 4.094800 3.135547 4.515360 5.124947 3.466590 21 H 4.431189 2.513509 2.927009 4.455236 2.200441 22 H 3.585061 4.382258 3.349935 2.417492 2.190832 23 H 5.084185 4.420895 3.933802 4.562696 1.106459 11 12 13 14 15 11 C 0.000000 12 C 1.513769 0.000000 13 C 2.532668 1.447806 0.000000 14 C 2.917325 2.394231 1.359632 0.000000 15 C 2.532831 2.674435 2.394264 1.447828 0.000000 16 H 2.190840 3.279989 3.857504 3.425644 2.138109 17 H 1.106465 2.164971 2.996873 3.478682 3.290034 18 H 2.200450 1.091645 2.183952 3.370856 3.763037 19 H 3.466572 2.198110 1.084499 2.147528 3.404408 20 H 3.989150 3.404377 2.147524 1.084497 2.198121 21 H 3.509852 3.763054 3.370865 2.183931 1.091654 22 H 1.110261 2.138131 3.425647 3.857514 3.280043 23 H 2.182405 3.290155 3.478878 2.997020 2.164998 16 17 18 19 20 16 H 0.000000 17 H 2.904588 0.000000 18 H 4.170816 2.572776 0.000000 19 H 4.939802 3.771626 2.498858 0.000000 20 H 4.307658 4.474787 4.300910 2.526956 0.000000 21 H 2.485642 4.212690 4.849179 4.300908 2.498805 22 H 2.313367 1.768451 2.485577 4.307657 4.939811 23 H 1.768448 2.294902 4.212832 4.475020 3.771754 21 22 23 21 H 0.000000 22 H 4.170931 0.000000 23 H 2.572693 2.904495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171184 1.1131271 1.0354068 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1323418536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332406262614E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004034952 -0.000001321 -0.002272589 2 6 -0.042715735 0.020305213 0.031875364 3 6 -0.042718130 -0.020311689 0.031840771 4 1 -0.000345218 -0.000000288 -0.000291533 5 1 -0.000043683 -0.000000581 -0.000120225 6 1 0.003109783 -0.002769434 -0.002034432 7 1 0.003111159 0.002772552 -0.002034053 8 8 -0.001399226 0.001692871 -0.002498061 9 8 -0.001391459 -0.001697250 -0.002495472 10 6 -0.001068928 -0.000094915 0.001583492 11 6 -0.001064732 0.000097365 0.001575977 12 6 0.051996604 -0.012073251 -0.023671781 13 6 -0.004512309 -0.007970741 -0.006685552 14 6 -0.004502965 0.007973906 -0.006677392 15 6 0.052008187 0.012078387 -0.023652585 16 1 -0.000312095 0.000236705 0.001276248 17 1 -0.000815972 0.000419263 -0.001071759 18 1 0.000194960 -0.000405178 -0.000262329 19 1 -0.002281593 0.000894650 0.002838516 20 1 -0.002280646 -0.000897432 0.002837625 21 1 0.000196075 0.000405620 -0.000261526 22 1 -0.000311279 -0.000237548 0.001273467 23 1 -0.000817846 -0.000416903 -0.001072170 ------------------------------------------------------------------- Cartesian Forces: Max 0.052008187 RMS 0.014096687 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 = 0.000010986 at pt 45 Maximum DWI gradient std dev = 0.003258314 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # 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 2.335247 -0.000064 0.374508 2 6 0 0.526590 0.744592 -0.916573 3 6 0 0.526526 -0.744208 -0.916901 4 1 0 3.376926 -0.000095 0.025546 5 1 0 2.198287 -0.000170 1.464107 6 1 0 0.434317 1.363029 -1.802131 7 1 0 0.434551 -1.362227 -1.802791 8 8 0 1.676451 -1.162709 -0.182867 9 8 0 1.676618 1.162793 -0.182617 10 6 0 -0.725647 -0.771667 1.457828 11 6 0 -0.725535 0.770305 1.458553 12 6 0 -1.012282 1.333188 0.079930 13 6 0 -2.055184 0.678009 -0.698216 14 6 0 -2.055345 -0.676980 -0.698845 15 6 0 -1.012586 -1.333166 0.078687 16 1 0 0.263454 -1.156691 1.784159 17 1 0 -1.455820 1.148197 2.197847 18 1 0 -0.954443 2.422939 0.024410 19 1 0 -2.688848 1.267980 -1.350583 20 1 0 -2.689173 -1.266188 -1.351739 21 1 0 -0.955162 -2.422898 0.022179 22 1 0 0.263566 1.154876 1.785383 23 1 0 -1.455874 -1.150173 2.196856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343639 0.000000 3 C 2.343706 1.488800 0.000000 4 H 1.098576 3.092985 3.093006 0.000000 5 H 1.098173 3.002811 3.002928 1.859744 0.000000 6 H 3.195202 1.084062 2.287484 3.722560 3.954518 7 H 3.195116 2.287475 1.084070 3.722336 3.954565 8 O 1.447903 2.344845 1.426981 2.070440 2.082386 9 O 1.447901 1.426936 2.344896 2.070431 2.082384 10 C 3.337367 3.083004 2.684777 4.413372 3.024010 11 C 3.337216 2.685089 3.082887 4.413299 3.023640 12 C 3.615285 1.925511 2.770772 4.587564 3.741864 13 C 4.570164 2.591847 2.955631 5.521908 4.819500 14 C 4.570296 2.955446 2.591935 5.522000 4.819732 15 C 3.615613 2.770683 1.925340 4.587779 3.742456 16 H 2.759932 3.313316 2.745009 3.758209 2.276741 17 H 4.360649 3.713820 4.148802 5.421522 3.899952 18 H 4.100680 2.428118 3.620796 4.963048 4.228935 19 H 5.461264 3.286539 3.817802 6.347862 5.780551 20 H 5.461483 3.817557 3.286680 6.348028 5.780921 21 H 4.101348 3.620751 2.428018 4.963565 4.230013 22 H 2.759767 2.745556 3.313308 3.758190 2.276070 23 H 4.360768 4.148944 3.713516 5.421551 3.900297 6 7 8 9 10 6 H 0.000000 7 H 2.725256 0.000000 8 O 3.247193 2.050921 0.000000 9 O 2.050910 3.247063 2.325502 0.000000 10 C 4.065682 3.510905 2.935109 3.493432 0.000000 11 C 3.511216 4.065693 3.492899 2.935613 1.541972 12 C 2.373961 3.592106 3.678022 2.707056 2.532030 13 C 2.808112 3.403150 4.192723 3.798316 2.918519 14 C 3.402542 2.808531 3.798482 4.192708 2.535409 15 C 3.591723 2.373818 2.707100 3.678303 1.516458 16 H 4.386303 3.596906 2.421939 3.353393 1.110430 17 H 4.429288 5.087322 4.562807 3.934335 2.183268 18 H 2.527512 4.426676 4.452128 2.924605 3.508923 19 H 3.157069 4.108297 5.131047 4.520232 3.987667 20 H 4.107533 3.157582 4.520580 5.130977 3.463185 21 H 4.426285 2.527221 2.924980 4.452571 2.200075 22 H 3.597601 4.386347 3.352828 2.422767 2.190297 23 H 5.087328 4.428979 3.933789 4.563355 1.105740 11 12 13 14 15 11 C 0.000000 12 C 1.516464 0.000000 13 C 2.535378 1.456851 0.000000 14 C 2.918458 2.394837 1.354989 0.000000 15 C 2.532000 2.666354 2.394873 1.456874 0.000000 16 H 2.190304 3.275880 3.860620 3.431072 2.137301 17 H 1.105746 2.171755 2.994578 3.475848 3.293093 18 H 2.200083 1.092697 2.186001 3.368172 3.756948 19 H 3.463167 2.204879 1.084056 2.146848 3.408611 20 H 3.987596 3.408576 2.146843 1.084055 2.204891 21 H 3.508910 3.756964 3.368181 2.185980 1.092706 22 H 1.110420 2.137323 3.431073 3.860626 3.275932 23 H 2.183283 3.293210 3.476042 2.994722 2.171781 16 17 18 19 20 16 H 0.000000 17 H 2.905090 0.000000 18 H 4.170580 2.569081 0.000000 19 H 4.941834 3.758465 2.496537 0.000000 20 H 4.308578 4.466539 4.302643 2.534168 0.000000 21 H 2.488550 4.211521 4.845838 4.302641 2.496482 22 H 2.311567 1.768180 2.488484 4.308575 4.941837 23 H 1.768177 2.298370 4.211661 4.466768 3.758592 21 22 23 21 H 0.000000 22 H 4.170690 0.000000 23 H 2.569000 2.905002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215081 1.1167325 1.0380637 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3552891024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424239476928E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004637662 -0.000001488 -0.002533894 2 6 -0.044559121 0.019373831 0.033881154 3 6 -0.044559523 -0.019379538 0.033844741 4 1 -0.000396425 -0.000000331 -0.000330758 5 1 -0.000058228 -0.000000552 -0.000136085 6 1 0.002749972 -0.002956693 -0.001622594 7 1 0.002751239 0.002959767 -0.001622219 8 8 -0.002090597 0.001824327 -0.002675303 9 8 -0.002082290 -0.001829224 -0.002672854 10 6 -0.000729920 -0.000011369 0.001072785 11 6 -0.000725477 0.000014351 0.001064608 12 6 0.053948014 -0.013185867 -0.025889346 13 6 -0.003467540 -0.006322972 -0.006118204 14 6 -0.003457825 0.006324889 -0.006111580 15 6 0.053958556 0.013191861 -0.025867661 16 1 -0.000394365 0.000235663 0.001478694 17 1 -0.000996238 0.000493942 -0.001378909 18 1 0.000435272 -0.000512586 -0.000367725 19 1 -0.002366796 0.000966791 0.003128099 20 1 -0.002365747 -0.000969907 0.003127119 21 1 0.000436394 0.000513014 -0.000366743 22 1 -0.000393560 -0.000236700 0.001475937 23 1 -0.000998134 -0.000491210 -0.001379262 ------------------------------------------------------------------- Cartesian Forces: Max 0.053958556 RMS 0.014668978 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 = 0.000007964 at pt 45 Maximum DWI gradient std dev = 0.002425828 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54609 # 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 2.333723 -0.000065 0.373689 2 6 0 0.512613 0.750398 -0.905819 3 6 0 0.512550 -0.750016 -0.906159 4 1 0 3.375368 -0.000096 0.024259 5 1 0 2.198039 -0.000172 1.463579 6 1 0 0.443653 1.352104 -1.807643 7 1 0 0.443891 -1.351291 -1.808302 8 8 0 1.675879 -1.162273 -0.183504 9 8 0 1.676048 1.162356 -0.183253 10 6 0 -0.725818 -0.771657 1.458065 11 6 0 -0.725705 0.770297 1.458788 12 6 0 -0.995377 1.328967 0.071646 13 6 0 -2.056086 0.676244 -0.700009 14 6 0 -2.056245 -0.675214 -0.700635 15 6 0 -0.995678 -1.328944 0.070410 16 1 0 0.261854 -1.155856 1.789946 17 1 0 -1.459835 1.150133 2.192219 18 1 0 -0.952367 2.420934 0.022851 19 1 0 -2.697725 1.271702 -1.338642 20 1 0 -2.698046 -1.269922 -1.339801 21 1 0 -0.953082 -2.420891 0.020624 22 1 0 0.261969 1.154037 1.791160 23 1 0 -1.459895 -1.152099 2.191227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348782 0.000000 3 C 2.348853 1.500415 0.000000 4 H 1.098693 3.102201 3.102223 0.000000 5 H 1.098303 3.003009 3.003132 1.859502 0.000000 6 H 3.187309 1.086320 2.288303 3.712043 3.950622 7 H 3.187219 2.288296 1.086328 3.711815 3.950666 8 O 1.447050 2.352284 1.430217 2.069320 2.082309 9 O 1.447046 1.430171 2.352337 2.069311 2.082307 10 C 3.336468 3.072184 2.669004 4.412577 3.023932 11 C 3.336315 2.669306 3.072068 4.412503 3.023562 12 C 3.597286 1.887913 2.748112 4.568596 3.728538 13 C 4.569535 2.577999 2.945269 5.521114 4.820398 14 C 4.569663 2.945082 2.578089 5.521203 4.820626 15 C 3.597612 2.748023 1.887749 4.568809 3.729127 16 H 2.763020 3.311168 2.737981 3.761303 2.278362 17 H 4.361317 3.694345 4.135314 5.422386 3.903096 18 H 4.096670 2.408170 3.614411 4.958899 4.226406 19 H 5.464882 3.281062 3.818409 6.352750 5.782613 20 H 5.465098 3.818163 3.281200 6.352911 5.782980 21 H 4.097334 3.614365 2.408075 4.959410 4.227477 22 H 2.762850 2.738511 3.311154 3.761279 2.277691 23 H 4.361441 4.135454 3.694051 5.422420 3.903446 6 7 8 9 10 6 H 0.000000 7 H 2.703396 0.000000 8 O 3.237021 2.047801 0.000000 9 O 2.047790 3.236884 2.324629 0.000000 10 C 4.067293 3.517577 2.935213 3.493321 0.000000 11 C 3.517878 4.067305 3.492786 2.935716 1.541954 12 C 2.367080 3.576239 3.661555 2.688725 2.531292 13 C 2.816440 3.404277 4.192194 3.798969 2.919471 14 C 3.403671 2.816858 3.799131 4.192178 2.537582 15 C 3.575860 2.366943 2.688767 3.661835 1.519532 16 H 4.389255 3.608147 2.427759 3.356719 1.110518 17 H 4.434293 5.087777 4.563330 3.934054 2.184271 18 H 2.538105 4.419541 4.448554 2.921483 3.507677 19 H 3.177213 4.119518 5.136827 4.525126 3.985637 20 H 4.118758 3.177717 4.525465 5.136758 3.459192 21 H 4.419154 2.537824 2.921852 4.448994 2.199513 22 H 3.608825 4.389293 3.356149 2.428579 2.189743 23 H 5.087778 4.433995 3.933513 4.563879 1.105048 11 12 13 14 15 11 C 0.000000 12 C 1.519539 0.000000 13 C 2.537551 1.465129 0.000000 14 C 2.919409 2.395538 1.351458 0.000000 15 C 2.531262 2.657911 2.395577 1.465153 0.000000 16 H 2.189749 3.272236 3.863847 3.436218 2.137324 17 H 1.105054 2.178195 2.990831 3.472205 3.295958 18 H 2.199521 1.093902 2.187388 3.365726 3.750429 19 H 3.459174 2.211375 1.083569 2.146865 3.412587 20 H 3.985565 3.412549 2.146860 1.083568 2.211388 21 H 3.507662 3.750443 3.365735 2.187366 1.093911 22 H 1.110508 2.137346 3.436217 3.863848 3.272285 23 H 2.184286 3.296071 3.472395 2.990973 2.178218 16 17 18 19 20 16 H 0.000000 17 H 2.905791 0.000000 18 H 4.170177 2.564881 0.000000 19 H 4.943704 3.743546 2.494128 0.000000 20 H 4.309216 4.457017 4.304258 2.541624 0.000000 21 H 2.491362 4.210087 4.841825 4.304256 2.494070 22 H 2.309893 1.767900 2.491296 4.309211 4.943702 23 H 1.767897 2.302233 4.210226 4.457242 3.743669 21 22 23 21 H 0.000000 22 H 4.170282 0.000000 23 H 2.564802 2.905707 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263793 1.1205896 1.0408565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6102955426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518288513739E-01 A.U. after 13 cycles NFock= 12 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=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 -0.005155455 -0.000001660 -0.002722840 2 6 -0.044986769 0.017920570 0.034899627 3 6 -0.044984832 -0.017925012 0.034862091 4 1 -0.000442007 -0.000000354 -0.000362972 5 1 -0.000075799 -0.000000550 -0.000149056 6 1 0.002274127 -0.003030102 -0.001172858 7 1 0.002275261 0.003033099 -0.001172586 8 8 -0.002842632 0.001900044 -0.002780172 9 8 -0.002834054 -0.001905389 -0.002777787 10 6 -0.000364108 0.000064711 0.000438231 11 6 -0.000359461 -0.000061122 0.000429512 12 6 0.054371954 -0.013837704 -0.027214715 13 6 -0.002307088 -0.004861486 -0.005391802 14 6 -0.002297214 0.004861996 -0.005386548 15 6 0.054380740 0.013844066 -0.027190823 16 1 -0.000477688 0.000214787 0.001640200 17 1 -0.001160739 0.000546594 -0.001669584 18 1 0.000682552 -0.000600689 -0.000472398 19 1 -0.002371033 0.001006348 0.003349591 20 1 -0.002369905 -0.001009746 0.003348543 21 1 0.000683692 0.000601087 -0.000471272 22 1 -0.000476889 -0.000215974 0.001637488 23 1 -0.001162651 -0.000543514 -0.001669871 ------------------------------------------------------------------- Cartesian Forces: Max 0.054380740 RMS 0.014829352 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905507 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80377 # 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 2.332050 -0.000065 0.372821 2 6 0 0.498680 0.755709 -0.894880 3 6 0 0.498618 -0.755328 -0.895231 4 1 0 3.373652 -0.000097 0.022863 5 1 0 2.197721 -0.000175 1.463008 6 1 0 0.451130 1.341044 -1.811467 7 1 0 0.451372 -1.340220 -1.812126 8 8 0 1.675127 -1.161826 -0.184158 9 8 0 1.675298 1.161907 -0.183907 10 6 0 -0.725877 -0.771626 1.458093 11 6 0 -0.725763 0.770266 1.458814 12 6 0 -0.978525 1.324608 0.063072 13 6 0 -2.056622 0.674899 -0.701562 14 6 0 -2.056778 -0.673870 -0.702187 15 6 0 -0.978824 -1.324583 0.061844 16 1 0 0.259950 -1.155128 1.796261 17 1 0 -1.464429 1.152225 2.185564 18 1 0 -0.949394 2.418638 0.020916 19 1 0 -2.706507 1.275524 -1.325982 20 1 0 -2.706824 -1.273757 -1.327146 21 1 0 -0.950105 -2.418594 0.018693 22 1 0 0.260068 1.153305 1.797465 23 1 0 -1.464496 -1.154179 2.184570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353615 0.000000 3 C 2.353689 1.511038 0.000000 4 H 1.098820 3.111102 3.111124 0.000000 5 H 1.098431 3.002954 3.003083 1.859255 0.000000 6 H 3.179237 1.088582 2.288344 3.701967 3.946091 7 H 3.179144 2.288340 1.088589 3.701733 3.946132 8 O 1.446189 2.359257 1.433541 2.068201 2.082234 9 O 1.446184 1.433495 2.359312 2.068191 2.082232 10 C 3.335272 3.060846 2.652884 4.411494 3.023672 11 C 3.335117 2.653176 3.060731 4.411418 3.023302 12 C 3.579191 1.850258 2.725148 4.549495 3.715294 13 C 4.568404 2.563879 2.934674 5.519809 4.820843 14 C 4.568529 2.934483 2.563971 5.519894 4.821068 15 C 3.579516 2.725060 1.850102 4.549706 3.715879 16 H 2.766577 3.309159 2.731471 3.764860 2.280336 17 H 4.362001 3.674255 4.121118 5.423296 3.906591 18 H 4.091679 2.387663 3.606956 4.953687 4.223106 19 H 5.468100 3.275559 3.818734 6.357273 5.784231 20 H 5.468311 3.818487 3.275695 6.357430 5.784595 21 H 4.092338 3.606909 2.387574 4.954192 4.224170 22 H 2.766402 2.731985 3.309139 3.764831 2.279666 23 H 4.362129 4.121256 3.673973 5.423335 3.906945 6 7 8 9 10 6 H 0.000000 7 H 2.681264 0.000000 8 O 3.226556 2.044426 0.000000 9 O 2.044414 3.226412 2.323733 0.000000 10 C 4.066786 3.521868 2.934973 3.492901 0.000000 11 C 3.522158 4.066798 3.492364 2.935474 1.541892 12 C 2.357558 3.558411 3.644907 2.670252 2.530635 13 C 2.822137 3.403542 4.191327 3.798996 2.920176 14 C 3.402937 2.822553 3.799154 4.191310 2.539225 15 C 3.558037 2.357428 2.670292 3.645187 1.522910 16 H 4.391256 3.618199 2.434098 3.360495 1.110535 17 H 4.436358 5.085676 4.563686 3.933493 2.185377 18 H 2.545644 4.410352 4.444085 2.917248 3.506169 19 H 3.195412 4.129244 5.142291 4.529621 3.983063 20 H 4.128489 3.195908 4.529950 5.142222 3.454539 21 H 4.409969 2.545374 2.917612 4.444522 2.198785 22 H 3.618859 4.391289 3.359919 2.434910 2.189205 23 H 5.085674 4.436073 3.932959 4.564236 1.104388 11 12 13 14 15 11 C 0.000000 12 C 1.522917 0.000000 13 C 2.539194 1.472781 0.000000 14 C 2.920112 2.396282 1.348769 0.000000 15 C 2.530604 2.649192 2.396324 1.472806 0.000000 16 H 2.189211 3.269076 3.867122 3.441088 2.138102 17 H 1.104394 2.184213 2.985637 3.467651 3.298572 18 H 2.198793 1.095229 2.188277 3.363448 3.743561 19 H 3.454522 2.217613 1.083052 2.147418 3.416359 20 H 3.982989 3.416317 2.147411 1.083050 2.217625 21 H 3.506153 3.743573 3.363457 2.188254 1.095238 22 H 1.110525 2.138124 3.441085 3.867118 3.269123 23 H 2.185393 3.298683 3.467838 2.985777 2.184235 16 17 18 19 20 16 H 0.000000 17 H 2.906703 0.000000 18 H 4.169673 2.560227 0.000000 19 H 4.945336 3.726784 2.491644 0.000000 20 H 4.309466 4.446129 4.305765 2.549280 0.000000 21 H 2.494059 4.208397 4.837233 4.305764 2.491585 22 H 2.308434 1.767628 2.493992 4.309458 4.945328 23 H 1.767626 2.306405 4.208533 4.446350 3.726906 21 22 23 21 H 0.000000 22 H 4.169774 0.000000 23 H 2.560150 2.906623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317184 1.1246981 1.0437862 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8970706476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612256708624E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005590360 -0.000001845 -0.002846091 2 6 -0.044216791 0.016180992 0.035045027 3 6 -0.044212359 -0.016183790 0.035006946 4 1 -0.000482276 -0.000000362 -0.000389125 5 1 -0.000095719 -0.000000561 -0.000159313 6 1 0.001753059 -0.003011440 -0.000744072 7 1 0.001754086 0.003014376 -0.000743989 8 8 -0.003614942 0.001925519 -0.002823806 9 8 -0.003606330 -0.001931223 -0.002821425 10 6 -0.000014470 0.000127901 -0.000257388 11 6 -0.000009629 -0.000123673 -0.000266560 12 6 0.053554234 -0.014035580 -0.027688506 13 6 -0.001134587 -0.003669043 -0.004595892 14 6 -0.001124759 0.003668086 -0.004591776 15 6 0.053560707 0.014041820 -0.027662757 16 1 -0.000559240 0.000178189 0.001758584 17 1 -0.001303674 0.000575738 -0.001930753 18 1 0.000915440 -0.000661795 -0.000568932 19 1 -0.002313076 0.001018810 0.003511820 20 1 -0.002311890 -0.001022435 0.003510726 21 1 0.000916597 0.000662144 -0.000567705 22 1 -0.000558439 -0.000179484 0.001755946 23 1 -0.001305583 -0.000572344 -0.001930958 ------------------------------------------------------------------- Cartesian Forces: Max 0.053560707 RMS 0.014643388 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= -0.0010589899 Current lowest Hessian eigenvalue = 0.0006211617 Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579694 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06146 # 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 2.330213 -0.000066 0.371904 2 6 0 0.484850 0.760558 -0.883781 3 6 0 0.484789 -0.760178 -0.884145 4 1 0 3.371754 -0.000099 0.021347 5 1 0 2.197317 -0.000177 1.462391 6 1 0 0.456796 1.329923 -1.813806 7 1 0 0.457042 -1.329088 -1.814466 8 8 0 1.674175 -1.161368 -0.184831 9 8 0 1.674348 1.161448 -0.184579 10 6 0 -0.725833 -0.771576 1.457897 11 6 0 -0.725716 0.770218 1.458615 12 6 0 -0.961730 1.320159 0.054283 13 6 0 -2.056801 0.673867 -0.702891 14 6 0 -2.056953 -0.672838 -0.703515 15 6 0 -0.962028 -1.320132 0.053063 16 1 0 0.257706 -1.154548 1.803089 17 1 0 -1.469626 1.154432 2.177844 18 1 0 -0.945524 2.416109 0.018596 19 1 0 -2.715175 1.279438 -1.312530 20 1 0 -2.715487 -1.277685 -1.313698 21 1 0 -0.946231 -2.416064 0.016378 22 1 0 0.257827 1.152719 1.804283 23 1 0 -1.469701 -1.156373 2.176850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358105 0.000000 3 C 2.358181 1.520736 0.000000 4 H 1.098954 3.119627 3.119648 0.000000 5 H 1.098555 3.002630 3.002763 1.859008 0.000000 6 H 3.171103 1.090830 2.287701 3.692389 3.941072 7 H 3.171006 2.287700 1.090837 3.692150 3.941111 8 O 1.445325 2.365761 1.436883 2.067083 2.082159 9 O 1.445319 1.436837 2.365817 2.067072 2.082157 10 C 3.333770 3.049040 2.636455 4.410110 3.023224 11 C 3.333614 2.636737 3.048927 4.410033 3.022854 12 C 3.561006 1.812653 2.702012 4.530260 3.702112 13 C 4.566756 2.549554 2.923870 5.517967 4.820819 14 C 4.566878 2.923676 2.549649 5.518049 4.821041 15 C 3.561331 2.701926 1.812508 4.530470 3.702694 16 H 2.770632 3.307339 2.725494 3.768906 2.282704 17 H 4.362690 3.653582 4.106245 5.424241 3.910431 18 H 4.085729 2.366665 3.598547 4.947420 4.219056 19 H 5.470867 3.270049 3.818811 6.361380 5.785342 20 H 5.471074 3.818563 3.270183 6.361532 5.785702 21 H 4.086383 3.598501 2.366583 4.947920 4.220114 22 H 2.770453 2.725989 3.307315 3.768872 2.282035 23 H 4.362823 4.106380 3.653313 5.424284 3.910788 6 7 8 9 10 6 H 0.000000 7 H 2.659011 0.000000 8 O 3.215914 2.040895 0.000000 9 O 2.040882 3.215763 2.322816 0.000000 10 C 4.064351 3.523971 2.934371 3.492160 0.000000 11 C 3.524251 4.064364 3.491621 2.934869 1.541794 12 C 2.345649 3.538877 3.628106 2.651632 2.530047 13 C 2.825369 3.401005 4.190066 3.798401 2.920580 14 C 3.400402 2.825782 3.798554 4.190049 2.540341 15 C 3.538510 2.345528 2.651672 3.628387 1.526519 16 H 4.392512 3.627244 2.440954 3.364749 1.110483 17 H 4.435670 5.081187 4.563842 3.932641 2.186564 18 H 2.550294 4.399297 4.438756 2.911904 3.504453 19 H 3.211732 4.137548 5.147391 4.533664 3.979875 20 H 4.136799 3.212219 4.533983 5.147323 3.449146 21 H 4.398918 2.550035 2.912262 4.439190 2.197930 22 H 3.627886 4.392539 3.364167 2.441758 2.188717 23 H 5.081181 4.435400 3.932114 4.564393 1.103767 11 12 13 14 15 11 C 0.000000 12 C 1.526527 0.000000 13 C 2.540310 1.479927 0.000000 14 C 2.920515 2.397042 1.346705 0.000000 15 C 2.530016 2.640292 2.397087 1.479953 0.000000 16 H 2.188722 3.266423 3.870397 3.445686 2.139569 17 H 1.103772 2.189734 2.978985 3.462095 3.300882 18 H 2.197937 1.096651 2.188810 3.361297 3.736437 19 H 3.449129 2.223602 1.082512 2.148380 3.419961 20 H 3.979800 3.419916 2.148373 1.082511 2.223614 21 H 3.504435 3.736448 3.361307 2.188786 1.096659 22 H 1.110473 2.139592 3.445681 3.870389 3.266467 23 H 2.186579 3.300990 3.462279 2.979123 2.189754 16 17 18 19 20 16 H 0.000000 17 H 2.907835 0.000000 18 H 4.169145 2.555164 0.000000 19 H 4.946654 3.708063 2.489093 0.000000 20 H 4.309222 4.433760 4.307191 2.557123 0.000000 21 H 2.496642 4.206462 4.832174 4.307191 2.489031 22 H 2.307268 1.767383 2.496574 4.309213 4.946642 23 H 1.767381 2.310805 4.206596 4.433977 3.708184 21 22 23 21 H 0.000000 22 H 4.169241 0.000000 23 H 2.555090 2.907759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375035 1.1290594 1.0468537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2151144616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704135904252E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-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 -0.005941676 -0.000002021 -0.002909136 2 6 -0.042354651 0.014267930 0.034353136 3 6 -0.042347688 -0.014268771 0.034315081 4 1 -0.000517022 -0.000000361 -0.000409589 5 1 -0.000117370 -0.000000580 -0.000166980 6 1 0.001237252 -0.002919904 -0.000370606 7 1 0.001238196 0.002922793 -0.000370755 8 8 -0.004369315 0.001902611 -0.002811599 9 8 -0.004360836 -0.001908581 -0.002809129 10 6 0.000290047 0.000175653 -0.000963157 11 6 0.000295091 -0.000170792 -0.000972704 12 6 0.051616463 -0.013776174 -0.027330548 13 6 -0.000006076 -0.002732179 -0.003772881 14 6 0.000003513 0.002729753 -0.003769639 15 6 0.051620265 0.013781828 -0.027303466 16 1 -0.000636534 0.000130061 0.001832977 17 1 -0.001420546 0.000580940 -0.002152262 18 1 0.001118736 -0.000690787 -0.000651240 19 1 -0.002205389 0.001007810 0.003617742 20 1 -0.002204181 -0.001011612 0.003616610 21 1 0.001119892 0.000691081 -0.000649942 22 1 -0.000635733 -0.000131422 0.001830448 23 1 -0.001422437 -0.000577276 -0.002152360 ------------------------------------------------------------------- Cartesian Forces: Max 0.051620265 RMS 0.014136087 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31915 # 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 2.328190 -0.000067 0.370934 2 6 0 0.471183 0.764971 -0.872549 3 6 0 0.471125 -0.764591 -0.872925 4 1 0 3.369646 -0.000100 0.019693 5 1 0 2.196805 -0.000179 1.461721 6 1 0 0.460744 1.318758 -1.814880 7 1 0 0.460994 -1.317911 -1.815540 8 8 0 1.672997 -1.160902 -0.185525 9 8 0 1.673172 1.160980 -0.185272 10 6 0 -0.725695 -0.771511 1.457461 11 6 0 -0.725577 0.770154 1.458175 12 6 0 -0.944996 1.315670 0.045347 13 6 0 -2.056622 0.673067 -0.704003 14 6 0 -2.056771 -0.672039 -0.704626 15 6 0 -0.945292 -1.315641 0.044136 16 1 0 0.255070 -1.154150 1.810437 17 1 0 -1.475473 1.156715 2.168995 18 1 0 -0.940749 2.413411 0.015881 19 1 0 -2.723733 1.283449 -1.298163 20 1 0 -2.724041 -1.281711 -1.299335 21 1 0 -0.941452 -2.413365 0.013668 22 1 0 0.255194 1.152316 1.811621 23 1 0 -1.475556 -1.158641 2.168002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362204 0.000000 3 C 2.362282 1.529563 0.000000 4 H 1.099091 3.127702 3.127721 0.000000 5 H 1.098671 3.002007 3.002145 1.858763 0.000000 6 H 3.162979 1.093058 2.286423 3.683308 3.935685 7 H 3.162879 2.286424 1.093064 3.683064 3.935721 8 O 1.444459 2.371781 1.440166 2.065960 2.082083 9 O 1.444452 1.440122 2.371837 2.065948 2.082083 10 C 3.331948 3.036813 2.619756 4.408408 3.022578 11 C 3.331790 2.620025 3.036703 4.408330 3.022208 12 C 3.542727 1.775208 2.678826 4.510880 3.688968 13 C 4.564556 2.535084 2.912885 5.515548 4.820297 14 C 4.564675 2.912687 2.535182 5.515627 4.820515 15 C 3.543052 2.678742 1.775076 4.511090 3.689548 16 H 2.775230 3.305774 2.720086 3.773483 2.285517 17 H 4.363373 3.632344 4.090714 5.425210 3.914623 18 H 4.078836 2.345253 3.589299 4.940097 4.214276 19 H 5.473137 3.264576 3.818693 6.365023 5.785876 20 H 5.473340 3.818444 3.264708 6.365169 5.786233 21 H 4.079486 3.589253 2.345181 4.940591 4.215327 22 H 2.775046 2.720562 3.305745 3.773444 2.284848 23 H 4.363511 4.090846 3.632089 5.425258 3.914984 6 7 8 9 10 6 H 0.000000 7 H 2.636669 0.000000 8 O 3.205163 2.037291 0.000000 9 O 2.037277 3.205004 2.321882 0.000000 10 C 4.060181 3.524105 2.933385 3.491082 0.000000 11 C 3.524373 4.060194 3.490542 2.933881 1.541665 12 C 2.331642 3.517877 3.611176 2.632853 2.529522 13 C 2.826321 3.396748 4.188355 3.797170 2.920633 14 C 3.396147 2.826733 3.797318 4.188337 2.540920 15 C 3.517518 2.331532 2.632893 3.611459 1.530290 16 H 4.393233 3.635510 2.448351 3.369524 1.110363 17 H 4.432432 5.074466 4.563768 3.931484 2.187808 18 H 2.552280 4.386543 4.432601 2.905449 3.502589 19 H 3.226319 4.144543 5.152092 4.537213 3.975988 20 H 4.143800 3.226798 4.537523 5.152025 3.442908 21 H 4.386169 2.552034 2.905801 4.433033 2.196992 22 H 3.636133 4.393254 3.368937 2.449147 2.188306 23 H 5.074456 4.432177 3.930964 4.564321 1.103191 11 12 13 14 15 11 C 0.000000 12 C 1.530299 0.000000 13 C 2.540889 1.486666 0.000000 14 C 2.920566 2.397810 1.345106 0.000000 15 C 2.529491 2.631312 2.397859 1.486692 0.000000 16 H 2.188311 3.264309 3.873635 3.450012 2.141674 17 H 1.103196 2.194665 2.970820 3.455423 3.302827 18 H 2.196999 1.098145 2.189110 3.359262 3.729163 19 H 3.442891 2.229342 1.081957 2.149665 3.423433 20 H 3.975912 3.423385 2.149658 1.081956 2.229353 21 H 3.502570 3.729171 3.359274 2.189086 1.098153 22 H 1.110353 2.141697 3.450005 3.873623 3.264350 23 H 2.187824 3.302934 3.455604 2.970956 2.194683 16 17 18 19 20 16 H 0.000000 17 H 2.909200 0.000000 18 H 4.168682 2.549729 0.000000 19 H 4.947581 3.687195 2.486475 0.000000 20 H 4.308371 4.419747 4.308579 2.565161 0.000000 21 H 2.499133 4.204294 4.826777 4.308580 2.486412 22 H 2.306466 1.767186 2.499065 4.308360 4.947563 23 H 1.767184 2.315356 4.204426 4.419960 3.687314 21 22 23 21 H 0.000000 22 H 4.168774 0.000000 23 H 2.549657 2.909127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437123 1.1336812 1.0500627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5641656505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= 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\ap3714\Desktop\3rdyearlab\ex2\exo_irc_10.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791992327845E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=2.39D-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=6.12D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006203573 -0.000002195 -0.002914837 2 6 -0.039430354 0.012225780 0.032805365 3 6 -0.039421042 -0.012224461 0.032768014 4 1 -0.000545413 -0.000000350 -0.000424106 5 1 -0.000140234 -0.000000603 -0.000172006 6 1 0.000762452 -0.002770187 -0.000071843 7 1 0.000763347 0.002773070 -0.000072247 8 8 -0.005066567 0.001829946 -0.002744134 9 8 -0.005058369 -0.001836072 -0.002741502 10 6 0.000527080 0.000206250 -0.001636006 11 6 0.000532342 -0.000200788 -0.001645845 12 6 0.048579684 -0.013044611 -0.026139826 13 6 0.001044319 -0.002005912 -0.002939499 14 6 0.001053445 0.002002031 -0.002936924 15 6 0.048580669 0.013049304 -0.026112107 16 1 -0.000707184 0.000074288 0.001862649 17 1 -0.001507324 0.000561924 -0.002324328 18 1 0.001280974 -0.000684048 -0.000713893 19 1 -0.002056008 0.000974965 0.003665413 20 1 -0.002054808 -0.000978884 0.003664263 21 1 0.001282116 0.000684274 -0.000712567 22 1 -0.000706379 -0.000075676 0.001860262 23 1 -0.001509173 -0.000558045 -0.002324294 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580669 RMS 0.013308075 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57684 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. 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 -0.07377 -2.57684 2 -0.06498 -2.31915 3 -0.05579 -2.06146 4 -0.04640 -1.80377 5 -0.03699 -1.54609 6 -0.02781 -1.28842 7 -0.01914 -1.03075 8 -0.01141 -0.77308 9 -0.00520 -0.51540 10 -0.00127 -0.25773 11 0.00000 0.00000 12 -0.00101 0.25763 13 -0.00345 0.51523 14 -0.00663 0.77284 15 -0.01011 1.03046 16 -0.01364 1.28810 17 -0.01710 1.54575 18 -0.02040 1.80342 19 -0.02350 2.06110 20 -0.02639 2.31878 21 -0.02906 2.57648 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328190 -0.000067 0.370934 2 6 0 0.471183 0.764971 -0.872549 3 6 0 0.471125 -0.764591 -0.872925 4 1 0 3.369646 -0.000100 0.019693 5 1 0 2.196805 -0.000179 1.461721 6 1 0 0.460744 1.318758 -1.814880 7 1 0 0.460994 -1.317911 -1.815540 8 8 0 1.672997 -1.160902 -0.185525 9 8 0 1.673172 1.160980 -0.185272 10 6 0 -0.725695 -0.771511 1.457461 11 6 0 -0.725577 0.770154 1.458175 12 6 0 -0.944996 1.315670 0.045347 13 6 0 -2.056622 0.673067 -0.704003 14 6 0 -2.056771 -0.672039 -0.704626 15 6 0 -0.945292 -1.315641 0.044136 16 1 0 0.255070 -1.154150 1.810437 17 1 0 -1.475473 1.156715 2.168995 18 1 0 -0.940749 2.413411 0.015881 19 1 0 -2.723733 1.283449 -1.298163 20 1 0 -2.724041 -1.281711 -1.299335 21 1 0 -0.941452 -2.413365 0.013668 22 1 0 0.255194 1.152316 1.811621 23 1 0 -1.475556 -1.158641 2.168002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362204 0.000000 3 C 2.362282 1.529563 0.000000 4 H 1.099091 3.127702 3.127721 0.000000 5 H 1.098671 3.002007 3.002145 1.858763 0.000000 6 H 3.162979 1.093058 2.286423 3.683308 3.935685 7 H 3.162879 2.286424 1.093064 3.683064 3.935721 8 O 1.444459 2.371781 1.440166 2.065960 2.082083 9 O 1.444452 1.440122 2.371837 2.065948 2.082083 10 C 3.331948 3.036813 2.619756 4.408408 3.022578 11 C 3.331790 2.620025 3.036703 4.408330 3.022208 12 C 3.542727 1.775208 2.678826 4.510880 3.688968 13 C 4.564556 2.535084 2.912885 5.515548 4.820297 14 C 4.564675 2.912687 2.535182 5.515627 4.820515 15 C 3.543052 2.678742 1.775076 4.511090 3.689548 16 H 2.775230 3.305774 2.720086 3.773483 2.285517 17 H 4.363373 3.632344 4.090714 5.425210 3.914623 18 H 4.078836 2.345253 3.589299 4.940097 4.214276 19 H 5.473137 3.264576 3.818693 6.365023 5.785876 20 H 5.473340 3.818444 3.264708 6.365169 5.786233 21 H 4.079486 3.589253 2.345181 4.940591 4.215327 22 H 2.775046 2.720562 3.305745 3.773444 2.284848 23 H 4.363511 4.090846 3.632089 5.425258 3.914984 6 7 8 9 10 6 H 0.000000 7 H 2.636669 0.000000 8 O 3.205163 2.037291 0.000000 9 O 2.037277 3.205004 2.321882 0.000000 10 C 4.060181 3.524105 2.933385 3.491082 0.000000 11 C 3.524373 4.060194 3.490542 2.933881 1.541665 12 C 2.331642 3.517877 3.611176 2.632853 2.529522 13 C 2.826321 3.396748 4.188355 3.797170 2.920633 14 C 3.396147 2.826733 3.797318 4.188337 2.540920 15 C 3.517518 2.331532 2.632893 3.611459 1.530290 16 H 4.393233 3.635510 2.448351 3.369524 1.110363 17 H 4.432432 5.074466 4.563768 3.931484 2.187808 18 H 2.552280 4.386543 4.432601 2.905449 3.502589 19 H 3.226319 4.144543 5.152092 4.537213 3.975988 20 H 4.143800 3.226798 4.537523 5.152025 3.442908 21 H 4.386169 2.552034 2.905801 4.433033 2.196992 22 H 3.636133 4.393254 3.368937 2.449147 2.188306 23 H 5.074456 4.432177 3.930964 4.564321 1.103191 11 12 13 14 15 11 C 0.000000 12 C 1.530299 0.000000 13 C 2.540889 1.486666 0.000000 14 C 2.920566 2.397810 1.345106 0.000000 15 C 2.529491 2.631312 2.397859 1.486692 0.000000 16 H 2.188311 3.264309 3.873635 3.450012 2.141674 17 H 1.103196 2.194665 2.970820 3.455423 3.302827 18 H 2.196999 1.098145 2.189110 3.359262 3.729163 19 H 3.442891 2.229342 1.081957 2.149665 3.423433 20 H 3.975912 3.423385 2.149658 1.081956 2.229353 21 H 3.502570 3.729171 3.359274 2.189086 1.098153 22 H 1.110353 2.141697 3.450005 3.873623 3.264350 23 H 2.187824 3.302934 3.455604 2.970956 2.194683 16 17 18 19 20 16 H 0.000000 17 H 2.909200 0.000000 18 H 4.168682 2.549729 0.000000 19 H 4.947581 3.687195 2.486475 0.000000 20 H 4.308371 4.419747 4.308579 2.565161 0.000000 21 H 2.499133 4.204294 4.826777 4.308580 2.486412 22 H 2.306466 1.767186 2.499065 4.308360 4.947563 23 H 1.767184 2.315356 4.204426 4.419960 3.687314 21 22 23 21 H 0.000000 22 H 4.168774 0.000000 23 H 2.549657 2.909127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437123 1.1336812 1.0500627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.14926 -1.09043 -1.04552 -0.96718 -0.95034 Alpha occ. eigenvalues -- -0.93987 -0.85369 -0.80067 -0.77084 -0.76929 Alpha occ. eigenvalues -- -0.65840 -0.64378 -0.61732 -0.61685 -0.56789 Alpha occ. eigenvalues -- -0.56208 -0.56116 -0.51238 -0.50714 -0.50318 Alpha occ. eigenvalues -- -0.49458 -0.48699 -0.47076 -0.46315 -0.43708 Alpha occ. eigenvalues -- -0.42001 -0.41404 -0.38599 -0.36075 -0.34125 Alpha virt. eigenvalues -- 0.02338 0.05889 0.07515 0.08088 0.10752 Alpha virt. eigenvalues -- 0.11743 0.13188 0.14275 0.14724 0.15812 Alpha virt. eigenvalues -- 0.16139 0.16759 0.17829 0.18318 0.19125 Alpha virt. eigenvalues -- 0.19755 0.20347 0.20547 0.20706 0.21192 Alpha virt. eigenvalues -- 0.22395 0.22399 0.22618 0.22963 0.23621 Alpha virt. eigenvalues -- 0.23707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.771724 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.920419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920396 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883828 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860946 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860958 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.478902 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.478866 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.265815 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.265799 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086330 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.178891 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.178907 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.086323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855614 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870521 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.854872 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854872 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870526 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855643 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.864729 Mulliken charges: 1 1 C 0.228276 2 C 0.079581 3 C 0.079604 4 H 0.129604 5 H 0.116172 6 H 0.139054 7 H 0.139042 8 O -0.478902 9 O -0.478866 10 C -0.265815 11 C -0.265799 12 C -0.086330 13 C -0.178891 14 C -0.178907 15 C -0.086323 16 H 0.144386 17 H 0.135275 18 H 0.129479 19 H 0.145128 20 H 0.145128 21 H 0.129474 22 H 0.144357 23 H 0.135271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.474053 2 C 0.218636 3 C 0.218646 8 O -0.478902 9 O -0.478866 10 C 0.013843 11 C 0.013833 12 C 0.043148 13 C -0.033763 14 C -0.033779 15 C 0.043152 APT charges: 1 1 C 0.228276 2 C 0.079581 3 C 0.079604 4 H 0.129604 5 H 0.116172 6 H 0.139054 7 H 0.139042 8 O -0.478902 9 O -0.478866 10 C -0.265815 11 C -0.265799 12 C -0.086330 13 C -0.178891 14 C -0.178907 15 C -0.086323 16 H 0.144386 17 H 0.135275 18 H 0.129479 19 H 0.145128 20 H 0.145128 21 H 0.129474 22 H 0.144357 23 H 0.135271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.474053 2 C 0.218636 3 C 0.218646 8 O -0.478902 9 O -0.478866 10 C 0.013843 11 C 0.013833 12 C 0.043148 13 C -0.033763 14 C -0.033779 15 C 0.043152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9358 Y= 0.0000 Z= 0.0541 Tot= 0.9374 N-N= 3.855641656505D+02 E-N=-6.950277175937D+02 KE=-3.753526737087D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.224 0.000 62.804 4.254 0.009 41.307 This type of calculation cannot be archived. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:27:07 2016.