Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\IRC ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05298 -1.46357 -0.28569 C -0.05021 -0.69828 -1.07479 C -0.04846 0.69809 -1.07508 C -1.04884 1.46632 -0.28597 C -1.99639 0.66959 0.56121 C -1.99824 -0.66404 0.56137 H 0.38265 -1.24806 -1.91541 H 0.38617 1.24651 -1.91565 H -2.68284 1.26775 1.16533 H -2.68634 -1.26015 1.16563 O -1.11647 2.67833 -0.32293 O -1.12414 -2.67537 -0.3227 C 2.42569 -0.00346 -0.52694 C 1.66728 1.15553 0.10345 C 1.16905 0.70421 1.34191 C 1.16676 -0.70689 1.34196 C 1.66335 -1.15995 0.10341 H 2.46842 -0.00347 -1.62484 H 3.4825 -0.00529 -0.1828 H 1.83162 2.18145 -0.18115 H 0.76999 1.32977 2.12276 H 0.76572 -1.3311 2.12287 H 1.82483 -2.18644 -0.18078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052975 -1.463570 -0.285693 2 6 0 -0.050214 -0.698283 -1.074786 3 6 0 -0.048456 0.698086 -1.075077 4 6 0 -1.048835 1.466320 -0.285965 5 6 0 -1.996390 0.669594 0.561211 6 6 0 -1.998241 -0.664039 0.561365 7 1 0 0.382654 -1.248056 -1.915414 8 1 0 0.386172 1.246511 -1.915649 9 1 0 -2.682838 1.267754 1.165332 10 1 0 -2.686340 -1.260152 1.165631 11 8 0 -1.116467 2.678330 -0.322933 12 8 0 -1.124138 -2.675367 -0.322701 13 6 0 2.425690 -0.003458 -0.526936 14 6 0 1.667280 1.155534 0.103450 15 6 0 1.169050 0.704208 1.341914 16 6 0 1.166762 -0.706892 1.341962 17 6 0 1.663349 -1.159945 0.103407 18 1 0 2.468415 -0.003472 -1.624838 19 1 0 3.482503 -0.005294 -0.182798 20 1 0 1.831617 2.181450 -0.181152 21 1 0 0.769993 1.329771 2.122757 22 1 0 0.765715 -1.331102 2.122866 23 1 0 1.824830 -2.186440 -0.180781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487905 0.000000 3 C 2.510964 1.396370 0.000000 4 C 2.929893 2.510974 1.487830 0.000000 5 C 2.481465 2.887070 2.544150 1.500113 0.000000 6 C 1.500095 2.544204 2.887038 2.481485 1.333634 7 H 2.182537 1.093746 2.163213 3.474493 3.933307 8 H 3.474542 2.163263 1.093724 2.182529 3.484863 9 H 3.496006 3.976700 3.504843 2.194461 1.092689 10 H 2.194448 3.504900 3.976670 3.496027 2.136650 11 O 4.142554 3.619902 2.372285 1.214458 2.364529 12 O 1.214449 2.372300 3.619854 4.142534 3.568037 13 C 3.780375 2.629263 2.629453 3.780296 4.603461 14 C 3.796172 2.788308 2.131181 2.761433 3.723998 15 C 3.505105 3.048610 2.706327 2.854789 3.260476 16 C 2.854655 2.705878 3.048409 3.504549 3.536922 17 C 2.760798 2.130157 2.787720 3.795368 4.117097 18 H 4.040468 2.669983 2.670030 4.040287 5.016604 19 H 4.765261 3.708904 3.709256 4.765429 5.570215 20 H 4.649513 3.554255 2.556197 2.969748 4.182158 21 H 4.114195 3.874277 3.360807 3.021378 3.244555 22 H 3.020983 3.360235 3.873928 4.113469 3.751103 23 H 2.969059 2.555317 3.553795 4.648835 4.827961 6 7 8 9 10 6 C 0.000000 7 H 3.484849 0.000000 8 H 3.933348 2.494569 0.000000 9 H 2.136650 5.021707 4.348760 0.000000 10 H 1.092689 4.348759 5.021750 2.527908 0.000000 11 O 3.568044 4.494426 2.616252 2.580344 4.493547 12 O 2.364544 2.616175 4.494402 4.493550 2.580395 13 C 4.603470 2.766024 2.765968 5.529630 5.529640 14 C 4.117836 3.391655 2.392964 4.479254 5.090950 15 C 3.537384 3.878136 3.393922 3.896897 4.330568 16 C 3.260125 3.393845 3.877774 4.330109 3.896612 17 C 3.723290 2.392401 3.390988 5.090260 4.478633 18 H 5.016657 2.446185 2.445969 5.994704 5.994786 19 H 5.570124 3.762377 3.762586 6.438131 6.437977 20 H 4.828659 4.107149 2.443748 4.798767 5.836984 21 H 3.751845 4.806459 4.057459 3.583650 4.423803 22 H 3.243873 4.057257 4.806011 4.423058 3.583018 23 H 4.181430 2.443233 4.106660 5.836313 4.798071 11 12 13 14 15 11 O 0.000000 12 O 5.353703 0.000000 13 C 4.447525 4.447706 0.000000 14 C 3.201555 4.759141 1.521787 0.000000 15 C 3.448545 4.410349 2.360622 1.409156 0.000000 16 C 4.409619 3.448800 2.360614 2.291956 1.411102 17 C 4.758308 3.201274 1.521827 2.315482 2.292007 18 H 4.662445 4.662727 1.098733 2.229819 3.315234 19 H 5.326537 5.326350 1.111435 2.173590 2.860106 20 H 2.993024 5.687284 2.290483 1.077269 2.222829 21 H 3.370273 5.060546 3.397014 2.216548 1.077168 22 H 5.059653 3.370370 3.397000 3.327795 2.216992 23 H 5.686600 2.992591 2.290473 3.357737 3.332341 16 17 18 19 20 16 C 0.000000 17 C 1.409210 0.000000 18 H 3.315268 2.229886 0.000000 19 H 2.860033 2.173581 1.762912 0.000000 20 H 3.332331 3.357709 2.695111 2.739941 0.000000 21 H 2.216994 3.327844 4.325118 3.802064 2.675892 22 H 1.077167 2.216587 4.325168 3.801946 4.333898 23 H 2.222805 1.077279 2.695339 2.739577 4.367895 21 22 23 21 H 0.000000 22 H 2.660876 0.000000 23 H 4.333902 2.675840 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0622343 1.0471955 0.6826307 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.8940842361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476604768415E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.29D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.38D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=5.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.59D-07 Max=3.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=5.90D-08 Max=7.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.63D-08 Max=2.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.75D-09 Max=4.69D-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 -- -1.17522 -1.17477 -1.14872 -1.07137 -0.98076 Alpha occ. eigenvalues -- -0.93123 -0.92663 -0.88385 -0.80696 -0.77879 Alpha occ. eigenvalues -- -0.74096 -0.70234 -0.66244 -0.62999 -0.62250 Alpha occ. eigenvalues -- -0.61343 -0.59554 -0.56820 -0.54475 -0.53735 Alpha occ. eigenvalues -- -0.52664 -0.50836 -0.50696 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48153 -0.44394 -0.41721 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36444 -0.35151 Alpha virt. eigenvalues -- -0.05459 -0.01378 -0.00794 0.02806 0.04412 Alpha virt. eigenvalues -- 0.07512 0.09375 0.11003 0.11276 0.12007 Alpha virt. eigenvalues -- 0.12826 0.13813 0.14277 0.15022 0.16344 Alpha virt. eigenvalues -- 0.16505 0.17220 0.18028 0.18120 0.19352 Alpha virt. eigenvalues -- 0.19498 0.19952 0.20030 0.20277 0.20510 Alpha virt. eigenvalues -- 0.20638 0.20912 0.21212 0.21237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.475923 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.272607 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.273074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.475868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.235105 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.235203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818833 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.475986 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.475918 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.317778 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.040299 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181726 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.181567 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.040519 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836954 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.824467 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.848912 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.837412 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.837435 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.848912 Mulliken charges: 1 1 C 0.524077 2 C -0.272607 3 C -0.273074 4 C 0.524132 5 C -0.235105 6 C -0.235203 7 H 0.176659 8 H 0.176683 9 H 0.181159 10 H 0.181167 11 O -0.475986 12 O -0.475918 13 C -0.317778 14 C -0.040299 15 C -0.181726 16 C -0.181567 17 C -0.040519 18 H 0.163046 19 H 0.175533 20 H 0.151088 21 H 0.162588 22 H 0.162565 23 H 0.151088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.524077 2 C -0.095949 3 C -0.096391 4 C 0.524132 5 C -0.053946 6 C -0.054036 11 O -0.475986 12 O -0.475918 13 C 0.020801 14 C 0.110788 15 C -0.019138 16 C -0.019002 17 C 0.110569 APT charges: 1 1 C 0.524077 2 C -0.272607 3 C -0.273074 4 C 0.524132 5 C -0.235105 6 C -0.235203 7 H 0.176659 8 H 0.176683 9 H 0.181159 10 H 0.181167 11 O -0.475986 12 O -0.475918 13 C -0.317778 14 C -0.040299 15 C -0.181726 16 C -0.181567 17 C -0.040519 18 H 0.163046 19 H 0.175533 20 H 0.151088 21 H 0.162588 22 H 0.162565 23 H 0.151088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.524077 2 C -0.095949 3 C -0.096391 4 C 0.524132 5 C -0.053946 6 C -0.054036 11 O -0.475986 12 O -0.475918 13 C 0.020801 14 C 0.110788 15 C -0.019138 16 C -0.019002 17 C 0.110569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7247 Y= -0.0048 Z= 0.4025 Tot= 2.7542 N-N= 4.378940842361D+02 E-N=-7.902896184225D+02 KE=-4.147453023468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.137 0.093 128.484 -0.794 -0.010 67.845 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 0.000002442 -0.000020321 0.000027130 2 6 -0.000035962 0.000248275 -0.000051218 3 6 -0.000036958 -0.000235571 -0.000046148 4 6 0.000013905 0.000016561 0.000021498 5 6 -0.000002112 -0.000019743 -0.000007153 6 6 -0.000003228 0.000018310 -0.000009390 7 1 0.000014201 0.000004626 0.000029154 8 1 0.000010625 -0.000007443 0.000034309 9 1 0.000000411 0.000000873 0.000003412 10 1 0.000000231 -0.000000935 0.000002812 11 8 0.000002000 -0.000026957 -0.000004819 12 8 0.000003129 0.000027897 -0.000002453 13 6 -0.000046637 0.000004413 0.000016189 14 6 0.000022480 0.000020744 0.000116850 15 6 0.000035854 0.000091688 -0.000118655 16 6 0.000028953 -0.000090693 -0.000115007 17 6 0.000030395 -0.000027266 0.000120923 18 1 0.000001465 -0.000001587 0.000006165 19 1 -0.000006278 0.000001847 0.000006999 20 1 -0.000023336 -0.000032013 -0.000005737 21 1 0.000003978 -0.000004491 -0.000009057 22 1 0.000005990 0.000004269 -0.000008625 23 1 -0.000021550 0.000027516 -0.000007180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248275 RMS 0.000055710 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 0.2996 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016896 -1.463651 -0.282160 2 6 0 -0.029203 -0.691034 -1.084197 3 6 0 -0.027444 0.690781 -1.084472 4 6 0 -1.012758 1.466303 -0.282429 5 6 0 -1.959540 0.669556 0.565239 6 6 0 -1.961391 -0.664103 0.565393 7 1 0 0.432598 -1.251798 -1.902618 8 1 0 0.436114 1.250115 -1.902857 9 1 0 -2.645722 1.267609 1.169784 10 1 0 -2.649223 -1.260109 1.170083 11 8 0 -1.078642 2.677985 -0.319654 12 8 0 -1.086312 -2.675127 -0.319421 13 6 0 2.461430 -0.003507 -0.522862 14 6 0 1.720180 1.158160 0.121640 15 6 0 1.208030 0.710308 1.341052 16 6 0 1.205725 -0.713101 1.341102 17 6 0 1.716262 -1.162720 0.121615 18 1 0 2.497655 -0.003514 -1.620308 19 1 0 3.521864 -0.005342 -0.185606 20 1 0 1.869658 2.181530 -0.178746 21 1 0 0.799924 1.328022 2.123315 22 1 0 0.795652 -1.329432 2.123427 23 1 0 1.862838 -2.186627 -0.178396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488535 0.000000 3 C 2.502857 1.381816 0.000000 4 C 2.929956 2.502861 1.488473 0.000000 5 C 2.481378 2.880633 2.540668 1.499914 0.000000 6 C 1.499898 2.540713 2.880610 2.481398 1.333660 7 H 2.184445 1.094317 2.157456 3.478813 3.937544 8 H 3.478853 2.157495 1.094301 2.184434 3.488224 9 H 3.495854 3.970250 3.502825 2.194305 1.092697 10 H 2.194295 3.502874 3.970229 3.495874 2.136611 11 O 4.142265 3.610559 2.374646 1.214043 2.364911 12 O 1.214035 2.374655 3.610518 4.142248 3.568200 13 C 3.780041 2.644058 2.644227 3.779965 4.602386 14 C 3.811630 2.816718 2.174244 2.779779 3.738429 15 C 3.508733 3.062080 2.722121 2.852914 3.261449 16 C 2.852779 2.721692 3.061862 3.508179 3.540142 17 C 2.779163 2.173273 2.816136 3.810848 4.131048 18 H 4.034192 2.673034 2.673067 4.034016 5.009614 19 H 4.768262 3.726622 3.726946 4.768428 5.573602 20 H 4.650831 3.560497 2.577143 2.971636 4.183579 21 H 4.108599 3.879713 3.373502 3.015384 3.236637 22 H 3.014994 3.372949 3.879351 4.107873 3.743659 23 H 2.970914 2.576256 3.560003 4.650137 4.829219 6 7 8 9 10 6 C 0.000000 7 H 3.488216 0.000000 8 H 3.937578 2.501916 0.000000 9 H 2.136611 5.026244 4.351913 0.000000 10 H 1.092697 4.351917 5.026280 2.527721 0.000000 11 O 3.568207 4.498091 2.615307 2.581342 4.493843 12 O 2.364927 2.615237 4.498063 4.493846 2.581392 13 C 4.602394 2.752838 2.752791 5.528453 5.528462 14 C 4.131769 3.400498 2.399139 4.491290 5.102836 15 C 3.540604 3.869438 3.377898 3.897605 4.334763 16 C 3.261096 3.377816 3.869081 4.334306 3.897318 17 C 3.737738 2.398593 3.399859 5.102163 4.490682 18 H 5.009666 2.429480 2.429274 5.987879 5.987960 19 H 5.573513 3.747712 3.747929 6.441786 6.441633 20 H 4.829938 4.101783 2.427991 4.800254 5.838193 21 H 3.744401 4.795680 4.043326 3.575660 4.416298 22 H 3.235957 4.043127 4.795236 4.415553 3.575029 23 H 4.182826 2.427434 4.101281 5.837504 4.799534 11 12 13 14 15 11 O 0.000000 12 O 5.353117 0.000000 13 C 4.445650 4.445831 0.000000 14 C 3.215278 4.771270 1.521284 0.000000 15 C 3.443627 4.413881 2.356846 1.396365 0.000000 16 C 4.413151 3.443881 2.356837 2.292023 1.423411 17 C 4.770453 3.215013 1.521315 2.320883 2.292065 18 H 4.655324 4.655603 1.098044 2.233458 3.307920 19 H 5.327557 5.327376 1.112773 2.166611 2.862982 20 H 2.993125 5.687237 2.289759 1.076969 2.216311 21 H 3.364448 5.054706 3.396443 2.209622 1.077059 22 H 5.053811 3.364549 3.396430 3.324156 2.223219 23 H 5.686538 2.992659 2.289756 3.361246 3.336125 16 17 18 19 20 16 C 0.000000 17 C 1.396408 0.000000 18 H 3.307952 2.233524 0.000000 19 H 2.862911 2.166588 1.762775 0.000000 20 H 3.336111 3.361213 2.692007 2.740847 0.000000 21 H 2.223222 3.324195 4.320879 3.810241 2.678113 22 H 1.077059 2.209653 4.320929 3.810128 4.333629 23 H 2.216293 1.076976 2.692227 2.740515 4.368163 21 22 23 21 H 0.000000 22 H 2.657457 0.000000 23 H 4.333639 2.678070 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0613488 1.0434501 0.6812556 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6647640401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.070415 -0.000097 0.006265 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466435807598E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.49D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.38D-06 Max=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.05D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.67D-07 Max=3.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.27D-08 Max=7.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.13D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.55D-09 Max=4.64D-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 -0.000872028 -0.000107954 0.000097541 2 6 -0.007782394 0.002246800 -0.006581957 3 6 -0.007777568 -0.002212154 -0.006568749 4 6 -0.000861922 0.000107727 0.000093908 5 6 -0.000204810 -0.000002946 0.000433630 6 6 -0.000205684 0.000002310 0.000431489 7 1 0.000352073 0.000013846 0.000546923 8 1 0.000348123 -0.000017347 0.000551470 9 1 -0.000010858 -0.000003470 0.000062054 10 1 -0.000010967 0.000003424 0.000061466 11 8 0.000487406 -0.000331350 0.000017567 12 8 0.000489452 0.000330598 0.000020483 13 6 -0.000351722 0.000004870 0.000652856 14 6 0.007854206 0.001699697 0.006563762 15 6 0.000635292 0.002725661 -0.001282114 16 6 0.000621483 -0.002726966 -0.001277641 17 6 0.007868633 -0.001729846 0.006577719 18 1 -0.000408022 -0.000001119 0.000113388 19 1 0.000086682 0.000002053 -0.000332021 20 1 0.000125971 -0.000084529 0.000048550 21 1 -0.000256050 -0.000096680 -0.000138546 22 1 -0.000253737 0.000097350 -0.000138076 23 1 0.000126442 0.000080022 0.000046300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868633 RMS 0.002573206 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 = 0.000017937 at pt 1 Maximum DWI gradient std dev = 0.025690052 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 = 0.29943 NET REACTION COORDINATE UP TO THIS POINT = 0.29943 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018881 -1.463698 -0.282174 2 6 0 -0.045728 -0.685358 -1.097787 3 6 0 -0.043955 0.685167 -1.098033 4 6 0 -1.014734 1.466359 -0.282438 5 6 0 -1.960054 0.669567 0.566258 6 6 0 -1.961910 -0.664112 0.566408 7 1 0 0.442930 -1.254830 -1.894154 8 1 0 0.446431 1.253131 -1.894386 9 1 0 -2.645850 1.267442 1.171509 10 1 0 -2.649363 -1.259942 1.171797 11 8 0 -1.077879 2.677644 -0.319559 12 8 0 -1.085545 -2.674788 -0.319320 13 6 0 2.460833 -0.003503 -0.521371 14 6 0 1.736542 1.161257 0.135820 15 6 0 1.209588 0.715863 1.338077 16 6 0 1.207265 -0.718666 1.338132 17 6 0 1.732664 -1.165879 0.135831 18 1 0 2.487606 -0.003527 -1.618494 19 1 0 3.525320 -0.005302 -0.193891 20 1 0 1.873920 2.181771 -0.177779 21 1 0 0.793077 1.326517 2.120976 22 1 0 0.788836 -1.327909 2.121105 23 1 0 1.867098 -2.186896 -0.177445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489316 0.000000 3 C 2.496743 1.370526 0.000000 4 C 2.930060 2.496728 1.489251 0.000000 5 C 2.481222 2.875675 2.538020 1.499597 0.000000 6 C 1.499578 2.538060 2.875669 2.481248 1.333681 7 H 2.186092 1.094206 2.152778 3.482425 3.940973 8 H 3.482460 2.152796 1.094184 2.186057 3.490914 9 H 3.495619 3.965321 3.501390 2.194099 1.092749 10 H 2.194088 3.501438 3.965316 3.495644 2.136546 11 O 4.141932 3.602882 2.375919 1.213498 2.365434 12 O 1.213492 2.375934 3.602860 4.141917 3.568435 13 C 3.781242 2.660833 2.660971 3.781157 4.602195 14 C 3.828506 2.847500 2.217932 2.799562 3.753912 15 C 3.513086 3.077770 2.739880 2.852529 3.262587 16 C 2.852401 2.739489 3.077531 3.512529 3.543288 17 C 2.799004 2.217069 2.846957 3.827770 4.146118 18 H 4.026574 2.674661 2.674692 4.026412 5.000787 19 H 4.773309 3.745916 3.746191 4.773439 5.578763 20 H 4.654958 3.570979 2.600949 2.977766 4.188043 21 H 4.104098 3.887373 3.387326 3.010670 3.229313 22 H 3.010321 3.386833 3.887013 4.103391 3.736824 23 H 2.977055 2.600106 3.570483 4.654272 4.833173 6 7 8 9 10 6 C 0.000000 7 H 3.490927 0.000000 8 H 3.940994 2.507964 0.000000 9 H 2.136545 5.029982 4.354552 0.000000 10 H 1.092749 4.354579 5.030005 2.527386 0.000000 11 O 3.568443 4.500730 2.613970 2.582730 4.494251 12 O 2.365449 2.613928 4.500703 4.494252 2.582779 13 C 4.602209 2.742678 2.742647 5.528052 5.528070 14 C 4.146797 3.410528 2.407189 4.504363 5.115820 15 C 3.543756 3.862475 3.364503 3.898255 4.338543 16 C 3.262239 3.364424 3.862126 4.338074 3.897977 17 C 3.753272 2.406692 3.409954 5.115180 4.503802 18 H 5.000836 2.412974 2.412820 5.979285 5.979360 19 H 5.578690 3.735417 3.735625 6.447290 6.447165 20 H 4.833886 4.099256 2.418023 4.804674 5.841817 21 H 3.737545 4.786149 4.030965 3.568081 4.409207 22 H 3.228671 4.030794 4.785726 4.408474 3.567494 23 H 4.187301 2.417455 4.098776 5.841133 4.803969 11 12 13 14 15 11 O 0.000000 12 O 5.352438 0.000000 13 C 4.444295 4.444478 0.000000 14 C 3.229205 4.783991 1.520909 0.000000 15 C 3.439309 4.417139 2.353858 1.386174 0.000000 16 C 4.416417 3.439555 2.353856 2.293424 1.434530 17 C 4.783221 3.228974 1.520941 2.327139 2.293459 18 H 4.646352 4.646600 1.097450 2.235718 3.300327 19 H 5.329487 5.329349 1.113723 2.160856 2.868732 20 H 2.996515 5.688992 2.288656 1.076413 2.210891 21 H 3.358903 5.049229 3.395933 2.204151 1.076713 22 H 5.048358 3.359027 3.395924 3.321965 2.228714 23 H 5.688307 2.996042 2.288670 3.365310 3.339930 16 17 18 19 20 16 C 0.000000 17 C 1.386208 0.000000 18 H 3.300353 2.235767 0.000000 19 H 2.868686 2.160849 1.762483 0.000000 20 H 3.339902 3.365273 2.688456 2.740560 0.000000 21 H 2.228715 3.321997 4.315562 3.820668 2.680289 22 H 1.076712 2.204174 4.315600 3.820582 4.333604 23 H 2.210894 1.076425 2.688634 2.740314 4.368672 21 22 23 21 H 0.000000 22 H 2.654430 0.000000 23 H 4.333628 2.680269 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0600364 1.0390056 0.6796536 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3627536828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000089 0.000000 0.000110 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.441941414667E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.34D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.77D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.66D-07 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.36D-07 Max=3.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.38D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.17D-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 -0.001733506 -0.000002513 -0.000223509 2 6 -0.012301123 0.002856551 -0.010399290 3 6 -0.012288898 -0.002819066 -0.010384499 4 6 -0.001734221 0.000009811 -0.000218109 5 6 -0.000401349 0.000027602 0.000857427 6 6 -0.000402955 -0.000025853 0.000855990 7 1 0.000448428 -0.000065296 0.000591280 8 1 0.000448522 0.000064725 0.000590757 9 1 -0.000011651 -0.000010949 0.000115748 10 1 -0.000011833 0.000011003 0.000115469 11 8 0.000840713 -0.000346835 0.000148870 12 8 0.000843115 0.000345242 0.000151642 13 6 -0.000010024 -0.000000425 0.001350490 14 6 0.012473554 0.002505803 0.009861587 15 6 0.000939843 0.003445988 -0.001412083 16 6 0.000933083 -0.003451439 -0.001409090 17 6 0.012491850 -0.002545959 0.009881206 18 1 -0.000703951 0.000000469 0.000165337 19 1 0.000227839 0.000000761 -0.000611957 20 1 0.000399412 0.000004821 0.000147774 21 1 -0.000422741 -0.000110777 -0.000161230 22 1 -0.000422272 0.000112069 -0.000160905 23 1 0.000398164 -0.000005733 0.000147094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012491850 RMS 0.003988283 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 = 0.000017720 at pt 67 Maximum DWI gradient std dev = 0.019592120 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 = 0.29933 NET REACTION COORDINATE UP TO THIS POINT = 0.59877 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021565 -1.463677 -0.282707 2 6 0 -0.062516 -0.681080 -1.111955 3 6 0 -0.060727 0.680940 -1.112182 4 6 0 -1.017419 1.466348 -0.282964 5 6 0 -1.960663 0.669595 0.567537 6 6 0 -1.962521 -0.664138 0.567685 7 1 0 0.450183 -1.257489 -1.887763 8 1 0 0.453688 1.255775 -1.887997 9 1 0 -2.645922 1.267270 1.173670 10 1 0 -2.649436 -1.259770 1.173954 11 8 0 -1.076991 2.677366 -0.319324 12 8 0 -1.084655 -2.674512 -0.319083 13 6 0 2.461179 -0.003504 -0.519329 14 6 0 1.753462 1.164407 0.149303 15 6 0 1.210983 0.720392 1.336202 16 6 0 1.208651 -0.723203 1.336262 17 6 0 1.749609 -1.169083 0.149339 18 1 0 2.475893 -0.003519 -1.616298 19 1 0 3.530164 -0.005293 -0.204299 20 1 0 1.881782 2.182396 -0.174715 21 1 0 0.786164 1.325137 2.118832 22 1 0 0.781929 -1.326506 2.118966 23 1 0 1.874939 -2.187545 -0.174394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489928 0.000000 3 C 2.492111 1.362021 0.000000 4 C 2.930028 2.492091 1.489875 0.000000 5 C 2.481062 2.871930 2.536009 1.499292 0.000000 6 C 1.499276 2.536040 2.871934 2.481086 1.333734 7 H 2.187410 1.094068 2.149432 3.485473 3.943897 8 H 3.485505 2.149446 1.094051 2.187379 3.493185 9 H 3.495374 3.961583 3.500305 2.193954 1.092791 10 H 2.193947 3.500346 3.961589 3.495398 2.136492 11 O 4.141576 3.596747 2.376370 1.213027 2.366124 12 O 1.213023 2.376381 3.596733 4.141563 3.568828 13 C 3.783861 2.679431 2.679543 3.783779 4.602937 14 C 3.846327 2.879994 2.261939 2.820604 3.770209 15 C 3.517854 3.095060 2.759237 2.853756 3.263857 16 C 2.853634 2.758877 3.094804 3.517302 3.546177 17 C 2.820080 2.261151 2.879468 3.845624 4.161939 18 H 4.017803 2.675251 2.675268 4.017651 4.990515 19 H 4.780300 3.766679 3.766917 4.780421 5.585730 20 H 4.662074 3.585835 2.628034 2.988279 4.195699 21 H 4.100336 3.896556 3.401716 3.006905 3.222004 22 H 3.006566 3.401252 3.896181 4.099629 3.730035 23 H 2.987550 2.627202 3.585311 4.661380 4.839995 6 7 8 9 10 6 C 0.000000 7 H 3.493198 0.000000 8 H 3.943920 2.513266 0.000000 9 H 2.136490 5.033155 4.356778 0.000000 10 H 1.092791 4.356805 5.033179 2.527042 0.000000 11 O 3.568837 4.502815 2.612400 2.584366 4.494830 12 O 2.366138 2.612363 4.502793 4.494831 2.584413 13 C 4.602951 2.736639 2.736614 5.528436 5.528454 14 C 4.162589 3.422535 2.418336 4.518240 5.129527 15 C 3.546642 3.858080 3.354935 3.898872 4.341682 16 C 3.263515 3.354857 3.857741 4.341216 3.898601 17 C 3.769600 2.417872 3.422000 5.128914 4.517705 18 H 4.990562 2.397839 2.397697 5.969239 5.969310 19 H 5.585662 3.726704 3.726907 6.454630 6.454513 20 H 4.840721 4.100831 2.415247 4.812038 5.848021 21 H 3.730756 4.778665 4.021198 3.560322 4.402032 22 H 3.221368 4.021032 4.778250 4.401298 3.559743 23 H 4.194944 2.414657 4.100347 5.847325 4.811318 11 12 13 14 15 11 O 0.000000 12 O 5.351883 0.000000 13 C 4.443616 4.443796 0.000000 14 C 3.243474 4.797040 1.520509 0.000000 15 C 3.435890 4.419875 2.351598 1.378464 0.000000 16 C 4.419162 3.436136 2.351597 2.295378 1.443597 17 C 4.796299 3.243268 1.520534 2.333493 2.295404 18 H 4.635975 4.636213 1.097067 2.236806 3.292613 19 H 5.332520 5.332397 1.114439 2.156363 2.877214 20 H 3.003373 5.692991 2.287492 1.075991 2.206875 21 H 3.353279 5.043866 3.395712 2.200124 1.076428 22 H 5.042999 3.353407 3.395706 3.320858 2.233070 23 H 5.692298 3.002877 2.287508 3.369735 3.343477 16 17 18 19 20 16 C 0.000000 17 C 1.378488 0.000000 18 H 3.292636 2.236851 0.000000 19 H 2.877175 2.156349 1.762167 0.000000 20 H 3.343450 3.369702 2.685023 2.739346 0.000000 21 H 2.233071 3.320882 4.309490 3.833603 2.682467 22 H 1.076427 2.200140 4.309525 3.833531 4.333941 23 H 2.206879 1.076000 2.685182 2.739139 4.369946 21 22 23 21 H 0.000000 22 H 2.651646 0.000000 23 H 4.333964 2.682454 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0583896 1.0339300 0.6778654 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9949818816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000096 0.000000 0.000108 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410354396415E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.92D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=4.45D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.65D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=1.13D-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 -0.002592474 0.000070030 -0.000727478 2 6 -0.014185669 0.002534890 -0.012240359 3 6 -0.014171013 -0.002492162 -0.012223717 4 6 -0.002593184 -0.000060186 -0.000721418 5 6 -0.000555672 0.000032599 0.001199985 6 6 -0.000556737 -0.000030177 0.001198269 7 1 0.000312880 -0.000086253 0.000464062 8 1 0.000313059 0.000085898 0.000463833 9 1 -0.000001483 -0.000013064 0.000171771 10 1 -0.000001569 0.000013065 0.000171463 11 8 0.001090581 -0.000315758 0.000347726 12 8 0.001093060 0.000313745 0.000350745 13 6 0.000809752 -0.000001546 0.002026060 14 6 0.014517032 0.002729283 0.010854312 15 6 0.001044342 0.003208777 -0.000943837 16 6 0.001039208 -0.003214072 -0.000939308 17 6 0.014536938 -0.002776071 0.010875037 18 1 -0.000903796 0.000000650 0.000219684 19 1 0.000354211 0.000000731 -0.000832631 20 1 0.000704727 0.000049663 0.000306759 21 1 -0.000479036 -0.000105910 -0.000163673 22 1 -0.000478526 0.000107433 -0.000163369 23 1 0.000703369 -0.000051567 0.000306086 ------------------------------------------------------------------- Cartesian Forces: Max 0.014536938 RMS 0.004570698 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 = 0.000012204 at pt 45 Maximum DWI gradient std dev = 0.011646937 at pt 25 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 = 0.29934 NET REACTION COORDINATE UP TO THIS POINT = 0.89811 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024998 -1.463575 -0.283847 2 6 0 -0.079354 -0.677904 -1.126514 3 6 0 -0.077549 0.677814 -1.126721 4 6 0 -1.020853 1.466260 -0.284096 5 6 0 -1.961384 0.669629 0.569073 6 6 0 -1.963243 -0.664168 0.569219 7 1 0 0.454047 -1.259741 -1.883834 8 1 0 0.457557 1.258023 -1.884068 9 1 0 -2.645769 1.267113 1.176449 10 1 0 -2.649284 -1.259613 1.176728 11 8 0 -1.075985 2.677132 -0.318920 12 8 0 -1.083647 -2.674280 -0.318676 13 6 0 2.462585 -0.003507 -0.516691 14 6 0 1.770621 1.167405 0.162124 15 6 0 1.212315 0.723977 1.335225 16 6 0 1.209978 -0.726794 1.335290 17 6 0 1.766791 -1.172136 0.162184 18 1 0 2.462800 -0.003509 -1.613582 19 1 0 3.536335 -0.005285 -0.216565 20 1 0 1.893195 2.183277 -0.169487 21 1 0 0.779431 1.323920 2.116819 22 1 0 0.775202 -1.325269 2.116958 23 1 0 1.886334 -2.188459 -0.169174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490507 0.000000 3 C 2.488704 1.355719 0.000000 4 C 2.929838 2.488680 1.490465 0.000000 5 C 2.480897 2.869303 2.534683 1.499038 0.000000 6 C 1.499025 2.534707 2.869315 2.480921 1.333798 7 H 2.188397 1.093885 2.147076 3.487918 3.946331 8 H 3.487947 2.147085 1.093872 2.188372 3.495052 9 H 3.495142 3.958941 3.499659 2.193901 1.092829 10 H 2.193896 3.499693 3.958954 3.495164 2.136451 11 O 4.141170 3.591901 2.376277 1.212627 2.366967 12 O 1.212624 2.376284 3.591894 4.141160 3.569348 13 C 3.788041 2.699657 2.699744 3.787962 4.604725 14 C 3.864768 2.913445 2.305766 2.842667 3.786984 15 C 3.523116 3.113493 2.779759 2.856611 3.265319 16 C 2.856496 2.779432 3.113222 3.522570 3.548890 17 C 2.842177 2.305051 2.912934 3.864099 4.178151 18 H 4.008083 2.674807 2.674810 4.007941 4.979006 19 H 4.789248 3.788618 3.788821 4.789360 5.594430 20 H 4.672094 3.604609 2.658298 3.003153 4.206469 21 H 4.097474 3.906920 3.416493 3.004277 3.214915 22 H 3.003950 3.416059 3.906531 4.096768 3.723502 23 H 3.002410 2.657481 3.604061 4.671393 4.849599 6 7 8 9 10 6 C 0.000000 7 H 3.495063 0.000000 8 H 3.946354 2.517767 0.000000 9 H 2.136449 5.035790 4.358610 0.000000 10 H 1.092828 4.358635 5.035814 2.526729 0.000000 11 O 3.569357 4.504323 2.610616 2.586214 4.495575 12 O 2.366980 2.610583 4.504305 4.495575 2.586258 13 C 4.604739 2.735219 2.735198 5.529599 5.529617 14 C 4.178771 3.436619 2.432951 4.532471 5.143481 15 C 3.549349 3.856481 3.349435 3.899361 4.344156 16 C 3.264984 3.349361 3.856151 4.343694 3.899095 17 C 3.786405 2.432522 3.436119 5.142893 4.531961 18 H 4.979051 2.384585 2.384454 5.957871 5.957938 19 H 5.594367 3.722089 3.722282 6.463581 6.463473 20 H 4.850334 4.106641 2.420111 4.822146 5.856611 21 H 3.724221 4.773511 4.014355 3.552396 4.394827 22 H 3.214286 4.014196 4.773102 4.394091 3.551823 23 H 4.205702 2.419508 4.106154 5.855906 4.821415 11 12 13 14 15 11 O 0.000000 12 O 5.351418 0.000000 13 C 4.443694 4.443872 0.000000 14 C 3.257890 4.810047 1.520078 0.000000 15 C 3.433267 4.422101 2.349894 1.372771 0.000000 16 C 4.421397 3.433515 2.349894 2.297526 1.450772 17 C 4.809335 3.257708 1.520097 2.339544 2.297545 18 H 4.624390 4.624617 1.096891 2.236802 3.284572 19 H 5.336603 5.336496 1.114907 2.153218 2.888069 20 H 3.013677 5.699096 2.286215 1.075633 2.203931 21 H 3.347622 5.038680 3.395651 2.197223 1.076202 22 H 5.037818 3.347755 3.395648 3.320490 2.236422 23 H 5.698398 3.013165 2.286230 3.374162 3.346611 16 17 18 19 20 16 C 0.000000 17 C 1.372788 0.000000 18 H 3.284593 2.236842 0.000000 19 H 2.888038 2.153201 1.761856 0.000000 20 H 3.346587 3.374134 2.681770 2.737138 0.000000 21 H 2.236423 3.320508 4.302522 3.848634 2.684429 22 H 1.076201 2.197235 4.302554 3.848577 4.334470 23 H 2.203937 1.075640 2.681909 2.736969 4.371741 21 22 23 21 H 0.000000 22 H 2.649192 0.000000 23 H 4.334491 2.684421 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0565126 1.0283043 0.6759237 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.5731438896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000107 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376422731486E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.75D-07 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.71D-07 Max=2.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.65D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.17D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=1.24D-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 -0.003294361 0.000140321 -0.001300713 2 6 -0.014477818 0.001902157 -0.012726760 3 6 -0.014463025 -0.001859009 -0.012710447 4 6 -0.003294748 -0.000128582 -0.001294276 5 6 -0.000666765 0.000035500 0.001436065 6 6 -0.000667497 -0.000032590 0.001434127 7 1 0.000084930 -0.000083489 0.000250295 8 1 0.000085354 0.000083737 0.000250326 9 1 0.000021922 -0.000010967 0.000225073 10 1 0.000021886 0.000010893 0.000224751 11 8 0.001233937 -0.000266449 0.000569035 12 8 0.001236441 0.000264240 0.000572217 13 6 0.001779847 -0.000002996 0.002550200 14 6 0.014884898 0.002517638 0.010632936 15 6 0.001087434 0.002557603 -0.000345416 16 6 0.001085108 -0.002562586 -0.000340251 17 6 0.014904393 -0.002565575 0.010652570 18 1 -0.001003986 0.000000757 0.000270977 19 1 0.000445429 0.000000642 -0.000973183 20 1 0.000970741 0.000077725 0.000467213 21 1 -0.000472165 -0.000091462 -0.000155950 22 1 -0.000471647 0.000092987 -0.000155591 23 1 0.000969691 -0.000080494 0.000466801 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904393 RMS 0.004658187 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= -0.0027187373 Current lowest Hessian eigenvalue = 0.0000179910 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007303 at pt 34 Maximum DWI gradient std dev = 0.008339830 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 = 0.29935 NET REACTION COORDINATE UP TO THIS POINT = 1.19746 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029169 -1.463393 -0.285654 2 6 0 -0.096112 -0.675577 -1.141282 3 6 0 -0.094292 0.675537 -1.141471 4 6 0 -1.025024 1.466092 -0.285896 5 6 0 -1.962217 0.669666 0.570833 6 6 0 -1.964077 -0.664202 0.570976 7 1 0 0.454434 -1.261605 -1.882631 8 1 0 0.457952 1.259890 -1.882864 9 1 0 -2.645216 1.267003 1.179966 10 1 0 -2.648731 -1.259505 1.180241 11 8 0 -1.074883 2.676931 -0.318323 12 8 0 -1.082543 -2.674080 -0.318076 13 6 0 2.465118 -0.003511 -0.513503 14 6 0 1.787771 1.170071 0.174364 15 6 0 1.213677 0.726729 1.334970 16 6 0 1.211339 -0.729551 1.335041 17 6 0 1.783963 -1.174857 0.174446 18 1 0 2.448749 -0.003498 -1.610274 19 1 0 3.543692 -0.005278 -0.230334 20 1 0 1.907915 2.184314 -0.162110 21 1 0 0.773018 1.322881 2.114888 22 1 0 0.768796 -1.324209 2.115033 23 1 0 1.901043 -2.189540 -0.161802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491090 0.000000 3 C 2.486250 1.351115 0.000000 4 C 2.929488 2.486224 1.491057 0.000000 5 C 2.480744 2.867641 2.534001 1.498868 0.000000 6 C 1.498857 2.534018 2.867659 2.480767 1.333870 7 H 2.189095 1.093677 2.145445 3.489798 3.948353 8 H 3.489826 2.145452 1.093666 2.189074 3.496599 9 H 3.494955 3.957239 3.499445 2.193948 1.092860 10 H 2.193946 3.499472 3.957258 3.494977 2.136442 11 O 4.140705 3.588114 2.375860 1.212298 2.367925 12 O 1.212297 2.375864 3.588113 4.140697 3.569961 13 C 3.793838 2.721337 2.721401 3.793762 4.607628 14 C 3.883542 2.947262 2.349073 2.865534 3.803945 15 C 3.528939 3.132703 2.801100 2.861057 3.267026 16 C 2.860952 2.800806 3.132420 3.528400 3.551518 17 C 2.865076 2.348426 2.946767 3.882903 4.194431 18 H 3.997728 2.673567 2.673559 3.997596 4.966588 19 H 4.800023 3.811469 3.811641 4.800123 5.604681 20 H 4.684816 3.626828 2.691541 3.022135 4.220105 21 H 4.095584 3.918146 3.431495 3.002870 3.208162 22 H 3.002556 3.431089 3.917744 4.094878 3.717327 23 H 3.021385 2.690742 3.626262 4.684113 4.861747 6 7 8 9 10 6 C 0.000000 7 H 3.496609 0.000000 8 H 3.948378 2.521498 0.000000 9 H 2.136439 5.037975 4.360118 0.000000 10 H 1.092859 4.360141 5.038000 2.526510 0.000000 11 O 3.569970 4.505323 2.608712 2.588187 4.496467 12 O 2.367937 2.608682 4.505309 4.496467 2.588228 13 C 4.607642 2.738642 2.738621 5.531505 5.531522 14 C 4.195023 3.452833 2.451259 4.546648 5.157245 15 C 3.551970 3.857833 3.348109 3.899612 4.345948 16 C 3.266700 3.348044 3.857509 4.345491 3.899353 17 C 3.803394 2.450865 3.452365 5.156683 4.546160 18 H 4.966630 2.373668 2.373547 5.945426 5.945489 19 H 5.604623 3.721822 3.722001 6.473811 6.473710 20 H 4.862487 4.116693 2.432683 4.834628 5.867267 21 H 3.718044 4.770872 4.010642 3.544224 4.387556 22 H 3.207540 4.010494 4.770468 4.386822 3.543658 23 H 4.219333 2.432076 4.116204 5.866558 4.833890 11 12 13 14 15 11 O 0.000000 12 O 5.351016 0.000000 13 C 4.444600 4.444776 0.000000 14 C 3.272332 4.822727 1.519623 0.000000 15 C 3.431351 4.423877 2.348660 1.368628 0.000000 16 C 4.423182 3.431601 2.348661 2.299567 1.456282 17 C 4.822042 3.272172 1.519637 2.344931 2.299580 18 H 4.611922 4.612137 1.096893 2.235864 3.276141 19 H 5.341650 5.341560 1.115128 2.151391 2.900858 20 H 3.027237 5.707115 2.284848 1.075332 2.201765 21 H 3.341961 5.033699 3.395727 2.195156 1.076035 22 H 5.032841 3.342100 3.395725 3.320533 2.238920 23 H 5.706415 3.026712 2.284863 3.378287 3.349242 16 17 18 19 20 16 C 0.000000 17 C 1.368640 0.000000 18 H 3.276159 2.235900 0.000000 19 H 2.900835 2.151373 1.761573 0.000000 20 H 3.349222 3.378264 2.678844 2.733996 0.000000 21 H 2.238921 3.320546 4.294670 3.865321 2.686034 22 H 1.076034 2.195165 4.294698 3.865278 4.335056 23 H 2.201771 1.075338 2.678962 2.733861 4.373860 21 22 23 21 H 0.000000 22 H 2.647094 0.000000 23 H 4.335073 2.686030 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0544909 1.0222111 0.6738578 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1082753757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000120 0.000000 0.000103 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.342763487390E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.18D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.49D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=3.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.17D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.51D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.36D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.54D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=1.33D-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 -0.003781893 0.000196562 -0.001820246 2 6 -0.013911004 0.001336838 -0.012395534 3 6 -0.013897700 -0.001295761 -0.012380794 4 6 -0.003781868 -0.000183647 -0.001813764 5 6 -0.000735592 0.000036107 0.001551969 6 6 -0.000736148 -0.000032881 0.001549823 7 1 -0.000142241 -0.000072322 0.000026115 8 1 -0.000141674 0.000073147 0.000026394 9 1 0.000056284 -0.000006391 0.000272929 10 1 0.000056262 0.000006221 0.000272594 11 8 0.001278640 -0.000234028 0.000773706 12 8 0.001281181 0.000231797 0.000776934 13 6 0.002673873 -0.000004308 0.002881241 14 6 0.014282158 0.002071970 0.009895450 15 6 0.001137074 0.001878504 0.000140461 16 6 0.001137320 -0.001883227 0.000145758 17 6 0.014300166 -0.002117863 0.009912834 18 1 -0.001016823 0.000000790 0.000315895 19 1 0.000495011 0.000000507 -0.001030400 20 1 0.001153130 0.000087448 0.000594487 21 1 -0.000429631 -0.000074022 -0.000145314 22 1 -0.000429064 0.000075427 -0.000144911 23 1 0.001152539 -0.000090867 0.000594374 ------------------------------------------------------------------- Cartesian Forces: Max 0.014300166 RMS 0.004484865 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 = 0.000004105 at pt 34 Maximum DWI gradient std dev = 0.006229235 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.49683 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034017 -1.463136 -0.288125 2 6 0 -0.112718 -0.673859 -1.156106 3 6 0 -0.110884 0.673867 -1.156278 4 6 0 -1.029872 1.465851 -0.288359 5 6 0 -1.963151 0.669706 0.572755 6 6 0 -1.965012 -0.664238 0.572896 7 1 0 0.451568 -1.263114 -1.884138 8 1 0 0.455096 1.261413 -1.884365 9 1 0 -2.644098 1.266962 1.184304 10 1 0 -2.647614 -1.259467 1.184574 11 8 0 -1.073722 2.676736 -0.317526 12 8 0 -1.081380 -2.673887 -0.317277 13 6 0 2.468772 -0.003517 -0.509837 14 6 0 1.804726 1.172299 0.186113 15 6 0 1.215153 0.728805 1.335264 16 6 0 1.212816 -0.731633 1.335341 17 6 0 1.800940 -1.177140 0.186216 18 1 0 2.434258 -0.003486 -1.606327 19 1 0 3.552010 -0.005273 -0.245098 20 1 0 1.925408 2.185398 -0.152805 21 1 0 0.767050 1.322023 2.113009 22 1 0 0.762836 -1.323331 2.113160 23 1 0 1.918530 -2.190676 -0.152497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491691 0.000000 3 C 2.484481 1.347727 0.000000 4 C 2.928989 2.484454 1.491664 0.000000 5 C 2.480609 2.866746 2.533864 1.498791 0.000000 6 C 1.498782 2.533877 2.866768 2.480630 1.333945 7 H 2.189573 1.093468 2.144301 3.491193 3.950062 8 H 3.491218 2.144307 1.093460 2.189557 3.497925 9 H 3.494831 3.956285 3.499609 2.194088 1.092884 10 H 2.194088 3.499632 3.956308 3.494851 2.136474 11 O 4.140166 3.585140 2.375299 1.212029 2.368935 12 O 1.212028 2.375301 3.585142 4.140160 3.570615 13 C 3.801207 2.744287 2.744332 3.801132 4.611635 14 C 3.902420 2.981014 2.391654 2.888987 3.820863 15 C 3.535358 3.152400 2.822972 2.866971 3.269025 16 C 2.866879 2.822709 3.152107 3.534825 3.554160 17 C 2.888559 2.391068 2.980534 3.901809 4.210538 18 H 3.987125 2.671925 2.671909 3.987003 4.953665 19 H 4.812365 3.834993 3.835136 4.812455 5.616180 20 H 4.699820 3.651838 2.727300 3.044635 4.236112 21 H 4.094679 3.929968 3.446609 3.002696 3.201858 22 H 3.002399 3.446232 3.929557 4.093976 3.711610 23 H 3.043886 2.726524 3.651260 4.699119 4.875984 6 7 8 9 10 6 C 0.000000 7 H 3.497932 0.000000 8 H 3.950087 2.524530 0.000000 9 H 2.136472 5.039819 4.361395 0.000000 10 H 1.092883 4.361415 5.039845 2.526431 0.000000 11 O 3.570624 4.505907 2.606800 2.590181 4.497458 12 O 2.368946 2.606773 4.505898 4.497458 2.590218 13 C 4.611648 2.746707 2.746683 5.534047 5.534062 14 C 4.211104 3.471054 2.473120 4.560415 5.170469 15 C 3.554605 3.862040 3.350727 3.899515 4.347057 16 C 3.268708 3.350674 3.861720 4.346605 3.899264 17 C 3.820338 2.472763 3.470611 5.169930 4.559948 18 H 4.953704 2.365354 2.365240 5.932231 5.932288 19 H 5.616127 3.725769 3.725932 6.484869 6.484775 20 H 4.876723 4.130612 2.452318 4.848894 5.879473 21 H 3.712323 4.770708 4.009986 3.535740 4.380184 22 H 3.201246 4.009851 4.770306 4.379451 3.535184 23 H 4.235340 2.451719 4.130125 5.878764 4.848152 11 12 13 14 15 11 O 0.000000 12 O 5.350628 0.000000 13 C 4.446347 4.446519 0.000000 14 C 3.286707 4.834890 1.519160 0.000000 15 C 3.430029 4.425298 2.347819 1.365588 0.000000 16 C 4.424613 3.430281 2.347821 2.301312 1.460439 17 C 4.834231 3.286567 1.519171 2.349442 2.301322 18 H 4.598970 4.599174 1.097033 2.234195 3.267327 19 H 5.347505 5.347430 1.115121 2.150725 2.915015 20 H 3.043571 5.716684 2.283433 1.075081 2.200108 21 H 3.336343 5.028944 3.395915 2.193654 1.075915 22 H 5.028093 3.336489 3.395916 3.320725 2.240753 23 H 5.715987 3.043042 2.283446 3.381895 3.351349 16 17 18 19 20 16 C 0.000000 17 C 1.365597 0.000000 18 H 3.267343 2.234226 0.000000 19 H 2.914998 2.150709 1.761340 0.000000 20 H 3.351333 3.381877 2.676354 2.730091 0.000000 21 H 2.240754 3.320735 4.286027 3.883090 2.687215 22 H 1.075914 2.193661 4.286051 3.883059 4.335592 23 H 2.200114 1.075086 2.676452 2.729985 4.376080 21 22 23 21 H 0.000000 22 H 2.645358 0.000000 23 H 4.335606 2.687214 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0524011 1.0157421 0.6716964 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6120098491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000136 0.000000 0.000104 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310700653940E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.81D-07 Max=7.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.01D-08 Max=5.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.95D-09 Max=8.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004051776 0.000234995 -0.002212384 2 6 -0.012945524 0.000920264 -0.011625190 3 6 -0.012934508 -0.000882381 -0.011612572 4 6 -0.004051415 -0.000221573 -0.002206144 5 6 -0.000765386 0.000034510 0.001557254 6 6 -0.000765886 -0.000031125 0.001554904 7 1 -0.000325063 -0.000059351 -0.000164594 8 1 -0.000324450 0.000060618 -0.000164142 9 1 0.000095656 -0.000001356 0.000311137 10 1 0.000095626 0.000001081 0.000310786 11 8 0.001241343 -0.000231730 0.000935176 12 8 0.001243959 0.000229630 0.000938325 13 6 0.003378599 -0.000005339 0.003038603 14 6 0.013201122 0.001567489 0.008978239 15 6 0.001199077 0.001321140 0.000472394 16 6 0.001201242 -0.001325711 0.000477478 17 6 0.013217122 -0.001609715 0.008992982 18 1 -0.000963150 0.000000769 0.000350968 19 1 0.000508570 0.000000343 -0.001015743 20 1 0.001242942 0.000082372 0.000674276 21 1 -0.000370768 -0.000056876 -0.000133306 22 1 -0.000370137 0.000058093 -0.000132867 23 1 0.001242802 -0.000086148 0.000674421 ------------------------------------------------------------------- Cartesian Forces: Max 0.013217122 RMS 0.004188156 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 = 0.000002210 at pt 34 Maximum DWI gradient std dev = 0.004877562 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 1.79623 # 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 -1.039454 -1.462810 -0.291205 2 6 0 -0.129156 -0.672564 -1.170881 3 6 0 -0.127310 0.672621 -1.171038 4 6 0 -1.035308 1.465543 -0.291431 5 6 0 -1.964171 0.669745 0.574770 6 6 0 -1.966033 -0.664272 0.574907 7 1 0 0.445840 -1.264318 -1.888138 8 1 0 0.449377 1.262639 -1.888358 9 1 0 -2.642302 1.266996 1.189477 10 1 0 -2.645818 -1.259507 1.189741 11 8 0 -1.072542 2.676517 -0.316537 12 8 0 -1.080197 -2.673671 -0.316284 13 6 0 2.473487 -0.003524 -0.505763 14 6 0 1.821384 1.174065 0.197450 15 6 0 1.216806 0.730360 1.335973 16 6 0 1.214473 -0.733194 1.336056 17 6 0 1.817617 -1.178959 0.197570 18 1 0 2.419854 -0.003475 -1.601720 19 1 0 3.561051 -0.005271 -0.260296 20 1 0 1.945004 2.186435 -0.141923 21 1 0 0.761612 1.321343 2.111178 22 1 0 0.757409 -1.322633 2.111336 23 1 0 1.938126 -2.191772 -0.141611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492300 0.000000 3 C 2.483178 1.345186 0.000000 4 C 2.928356 2.483153 1.492278 0.000000 5 C 2.480485 2.866421 2.534149 1.498795 0.000000 6 C 1.498787 2.534158 2.866445 2.480505 1.334018 7 H 2.189906 1.093276 2.143471 3.492194 3.951540 8 H 3.492218 2.143475 1.093269 2.189894 3.499105 9 H 3.494765 3.955892 3.500071 2.194297 1.092902 10 H 2.194298 3.500089 3.955917 3.494783 2.136549 11 O 4.139537 3.582768 2.374708 1.211806 2.369930 12 O 1.211806 2.374708 3.582773 4.139532 3.571249 13 C 3.810026 2.768348 2.768376 3.809953 4.616671 14 C 3.921261 3.014462 2.433437 2.912843 3.837595 15 C 3.542374 3.172401 2.845186 2.874188 3.271349 16 C 2.874109 2.844951 3.172100 3.541847 3.556905 17 C 2.912443 2.432904 3.013997 3.920676 4.226335 18 H 3.976672 2.670348 2.670325 3.976559 4.940649 19 H 4.825974 3.859026 3.859144 4.826053 5.628593 20 H 4.716594 3.678964 2.764995 3.069902 4.253898 21 H 4.094727 3.942213 3.461785 3.003705 3.196095 22 H 3.003426 3.461435 3.941794 4.094026 3.706427 23 H 3.069161 2.764244 3.678382 4.715900 4.891769 6 7 8 9 10 6 C 0.000000 7 H 3.499111 0.000000 8 H 3.951565 2.526960 0.000000 9 H 2.136547 5.041417 4.362518 0.000000 10 H 1.092901 4.362535 5.041443 2.526505 0.000000 11 O 3.571256 4.506173 2.604978 2.592098 4.498484 12 O 2.369939 2.604954 4.506168 4.498483 2.592131 13 C 4.616684 2.758970 2.758941 5.537089 5.537103 14 C 4.226876 3.491062 2.498168 4.573537 5.182934 15 C 3.557342 3.868852 3.356870 3.898994 4.347507 16 C 3.271042 3.356831 3.868535 4.347063 3.898751 17 C 3.837094 2.497847 3.490641 5.182418 4.573090 18 H 4.940685 2.359766 2.359657 5.918640 5.918692 19 H 5.628544 3.733579 3.733724 6.496314 6.496225 20 H 4.892503 4.147826 2.477969 4.864295 5.892664 21 H 3.707133 4.772827 4.012134 3.526913 4.372689 22 H 3.195494 4.012015 4.772427 4.371960 3.526369 23 H 4.253130 2.477387 4.147343 5.891960 4.863555 11 12 13 14 15 11 O 0.000000 12 O 5.350194 0.000000 13 C 4.448904 4.449073 0.000000 14 C 3.300962 4.846459 1.518705 0.000000 15 C 3.429203 4.426466 2.347301 1.363313 0.000000 16 C 4.425792 3.429459 2.347303 2.302695 1.463556 17 C 4.845825 3.300839 1.518713 2.353028 2.302701 18 H 4.585944 4.586137 1.097269 2.231990 3.258201 19 H 5.354002 5.353940 1.114923 2.151001 2.929967 20 H 3.062066 5.727379 2.282016 1.074871 2.198773 21 H 3.330828 5.024437 3.396199 2.192523 1.075828 22 H 5.023593 3.330981 3.396200 3.320919 2.242100 23 H 5.726689 3.061538 2.282027 3.384886 3.352971 16 17 18 19 20 16 C 0.000000 17 C 1.363319 0.000000 18 H 3.258215 2.232017 0.000000 19 H 2.929956 2.150988 1.761179 0.000000 20 H 3.352959 3.384873 2.674359 2.725655 0.000000 21 H 2.242101 3.320926 4.276741 3.901365 2.687985 22 H 1.075827 2.192529 4.276761 3.901345 4.336025 23 H 2.198778 1.074875 2.674439 2.725575 4.378213 21 22 23 21 H 0.000000 22 H 2.643979 0.000000 23 H 4.336037 2.687986 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0503003 1.0089796 0.6694618 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0941318458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000153 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280854074686E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.58D-07 Max=6.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.24D-07 Max=9.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.67D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.03D-09 Max=5.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004130074 0.000256125 -0.002450485 2 6 -0.011839041 0.000633456 -0.010655764 3 6 -0.011830442 -0.000599112 -0.010645390 4 6 -0.004129537 -0.000242759 -0.002444701 5 6 -0.000762206 0.000030986 0.001476933 6 6 -0.000762742 -0.000027577 0.001474404 7 1 -0.000452783 -0.000047306 -0.000305782 8 1 -0.000452203 0.000048859 -0.000305250 9 1 0.000133024 0.000002652 0.000335742 10 1 0.000132970 -0.000003024 0.000335372 11 8 0.001141525 -0.000255712 0.001040746 12 8 0.001144233 0.000253871 0.001043712 13 6 0.003861131 -0.000006036 0.003068073 14 6 0.011939629 0.001110980 0.008031693 15 6 0.001264032 0.000909955 0.000675655 16 6 0.001267418 -0.000914458 0.000680340 17 6 0.011953465 -0.001148932 0.008043850 18 1 -0.000865578 0.000000710 0.000374300 19 1 0.000496334 0.000000176 -0.000947329 20 1 0.001252639 0.000068465 0.000706826 21 1 -0.000307671 -0.000041726 -0.000120282 22 1 -0.000306980 0.000042730 -0.000119819 23 1 0.001252859 -0.000072323 0.000707157 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953465 RMS 0.003842897 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 = 0.000001111 at pt 34 Maximum DWI gradient std dev = 0.004085975 at pt 71 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 = 0.29942 NET REACTION COORDINATE UP TO THIS POINT = 2.09565 # 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 -1.045378 -1.462426 -0.294803 2 6 0 -0.145453 -0.671566 -1.185548 3 6 0 -0.143597 0.671669 -1.185691 4 6 0 -1.041232 1.465178 -0.295021 5 6 0 -1.965259 0.669780 0.576807 6 6 0 -1.967121 -0.664302 0.576941 7 1 0 0.437677 -1.265269 -1.894322 8 1 0 0.441224 1.263617 -1.894533 9 1 0 -2.639786 1.267100 1.195423 10 1 0 -2.643304 -1.259617 1.195680 11 8 0 -1.071387 2.676248 -0.315376 12 8 0 -1.079039 -2.673404 -0.315120 13 6 0 2.479175 -0.003533 -0.501328 14 6 0 1.837705 1.175404 0.208433 15 6 0 1.218687 0.731528 1.336998 16 6 0 1.216359 -0.734369 1.337088 17 6 0 1.833957 -1.180350 0.208569 18 1 0 2.406006 -0.003463 -1.596455 19 1 0 3.570609 -0.005271 -0.275390 20 1 0 1.966035 2.187362 -0.129861 21 1 0 0.756755 1.320826 2.109402 22 1 0 0.752564 -1.322101 2.109568 23 1 0 1.959163 -2.192763 -0.129543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 C 2.482187 1.343236 0.000000 4 C 2.927607 2.482163 1.492883 0.000000 5 C 2.480360 2.866495 2.534730 1.498856 0.000000 6 C 1.498850 2.534737 2.866519 2.480378 1.334083 7 H 2.190156 1.093108 2.142840 3.492889 3.952846 8 H 3.492911 2.142844 1.093103 2.190147 3.500190 9 H 3.494742 3.955899 3.500743 2.194546 1.092915 10 H 2.194547 3.500758 3.955924 3.494758 2.136661 11 O 4.138807 3.580839 2.374149 1.211616 2.370847 12 O 1.211616 2.374149 3.580846 4.138804 3.571806 13 C 3.820143 2.793402 2.793417 3.820071 4.622631 14 C 3.939996 3.047523 2.474447 2.936957 3.854075 15 C 3.549958 3.192615 2.867640 2.882528 3.274022 16 C 2.882463 2.867432 3.192309 3.549438 3.559825 17 C 2.936584 2.473962 3.047073 3.939434 4.241771 18 H 3.966727 2.669298 2.669270 3.966622 4.927909 19 H 4.840560 3.883485 3.883584 4.840629 5.641611 20 H 4.734635 3.707604 2.804042 3.097173 4.272881 21 H 4.095654 3.954782 3.477021 3.005802 3.190935 22 H 3.005543 3.476697 3.954359 4.094958 3.701824 23 H 3.096445 2.803319 3.707023 4.733951 4.908582 6 7 8 9 10 6 C 0.000000 7 H 3.500194 0.000000 8 H 3.952870 2.528888 0.000000 9 H 2.136659 5.042835 4.363538 0.000000 10 H 1.092914 4.363552 5.042860 2.526720 0.000000 11 O 3.571813 4.506207 2.603317 2.593855 4.499472 12 O 2.370855 2.603296 4.506204 4.499471 2.593884 13 C 4.622643 2.774910 2.774875 5.540508 5.540521 14 C 4.242290 3.512627 2.525948 4.585900 5.194558 15 C 3.560254 3.877964 3.366061 3.898037 4.347368 16 C 3.273726 3.366038 3.877649 4.346930 3.897804 17 C 3.853596 2.525661 3.512224 5.194061 4.585470 18 H 4.927941 2.356947 2.356843 5.904992 5.905038 19 H 5.641565 3.744837 3.744964 6.507782 6.507699 20 H 4.909305 4.167717 2.508470 4.880250 5.906330 21 H 3.702522 4.776976 4.016756 3.517774 4.365086 22 H 3.190350 4.016655 4.776578 4.364362 3.517245 23 H 4.272122 2.507910 4.167241 5.905635 4.879517 11 12 13 14 15 11 O 0.000000 12 O 5.349658 0.000000 13 C 4.452223 4.452389 0.000000 14 C 3.315076 4.857451 1.518268 0.000000 15 C 3.428807 4.427483 2.347038 1.361568 0.000000 16 C 4.426819 3.429067 2.347040 2.303729 1.465899 17 C 4.856840 3.314967 1.518275 2.355757 2.303733 18 H 4.573213 4.573395 1.097569 2.229421 3.248859 19 H 5.360996 5.360946 1.114577 2.151984 2.945200 20 H 3.082103 5.738802 2.280641 1.074696 2.197648 21 H 3.325480 5.020191 3.396552 2.191639 1.075761 22 H 5.019357 3.325643 3.396555 3.321051 2.243107 23 H 5.738122 3.081579 2.280650 3.387260 3.354180 16 17 18 19 20 16 C 0.000000 17 C 1.361573 0.000000 18 H 3.248870 2.229443 0.000000 19 H 2.945193 2.151973 1.761113 0.000000 20 H 3.354172 3.387250 2.672861 2.720933 0.000000 21 H 2.243108 3.321056 4.266983 3.919635 2.688409 22 H 1.075760 2.191644 4.267000 3.919623 4.336345 23 H 2.197653 1.074698 2.672926 2.720873 4.380131 21 22 23 21 H 0.000000 22 H 2.642930 0.000000 23 H 4.336354 2.688411 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0482256 1.0019898 0.6671680 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5619471563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000170 0.000000 0.000113 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253473556133E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.16D-07 Max=9.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.39D-08 Max=4.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=4.63D-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 -0.004054498 0.000262151 -0.002540936 2 6 -0.010722815 0.000438952 -0.009628076 3 6 -0.010716379 -0.000408089 -0.009619794 4 6 -0.004053935 -0.000249275 -0.002535761 5 6 -0.000734156 0.000026187 0.001341369 6 6 -0.000734790 -0.000022868 0.001338717 7 1 -0.000531272 -0.000037096 -0.000398667 8 1 -0.000530770 0.000038805 -0.000398132 9 1 0.000162544 0.000004957 0.000344454 10 1 0.000162456 -0.000005405 0.000344067 11 8 0.000998577 -0.000294482 0.001088435 12 8 0.001001368 0.000292987 0.001091141 13 6 0.004135676 -0.000006419 0.003016175 14 6 0.010658065 0.000747918 0.007120730 15 6 0.001324130 0.000622398 0.000785783 16 6 0.001328151 -0.000626889 0.000790007 17 6 0.010669803 -0.000781551 0.007130571 18 1 -0.000744322 0.000000627 0.000385677 19 1 0.000468521 0.000000028 -0.000844158 20 1 0.001203272 0.000051351 0.000700395 21 1 -0.000247046 -0.000029459 -0.000106653 22 1 -0.000246318 0.000030253 -0.000106179 23 1 0.001203738 -0.000055079 0.000700836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722815 RMS 0.003487593 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 = 0.000000475 at pt 34 Maximum DWI gradient std dev = 0.003677366 at pt 71 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 = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 2.39509 # 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 -1.051688 -1.461994 -0.298813 2 6 0 -0.161656 -0.670776 -1.200085 3 6 0 -0.159791 0.670925 -1.200217 4 6 0 -1.047541 1.464766 -0.299023 5 6 0 -1.966397 0.669808 0.578811 6 6 0 -1.968260 -0.664326 0.578940 7 1 0 0.427454 -1.266014 -1.902379 8 1 0 0.431010 1.264394 -1.902581 9 1 0 -2.636590 1.267259 1.202009 10 1 0 -2.640110 -1.259785 1.202259 11 8 0 -1.070301 2.675908 -0.314072 12 8 0 -1.077950 -2.673065 -0.313814 13 6 0 2.485740 -0.003543 -0.496556 14 6 0 1.853690 1.176384 0.219107 15 6 0 1.220839 0.732413 1.338272 16 6 0 1.218517 -0.735261 1.338368 17 6 0 1.849959 -1.181380 0.219257 18 1 0 2.393098 -0.003452 -1.590549 19 1 0 3.580531 -0.005274 -0.289903 20 1 0 1.987916 2.188148 -0.116998 21 1 0 0.752503 1.320452 2.107699 22 1 0 0.748326 -1.321713 2.107874 23 1 0 1.981054 -2.193616 -0.116671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493477 0.000000 3 C 2.481401 1.341702 0.000000 4 C 2.926763 2.481379 1.493463 0.000000 5 C 2.480221 2.866832 2.535501 1.498949 0.000000 6 C 1.498943 2.535506 2.866854 2.480237 1.334135 7 H 2.190363 1.092967 2.142340 3.493353 3.954015 8 H 3.493373 2.142344 1.092963 2.190356 3.501200 9 H 3.494739 3.956177 3.501548 2.194809 1.092924 10 H 2.194810 3.501560 3.956200 3.494754 2.136799 11 O 4.137972 3.579238 2.373655 1.211449 2.371638 12 O 1.211449 2.373654 3.579245 4.137969 3.572243 13 C 3.831393 2.819372 2.819376 3.831322 4.629400 14 C 3.958598 3.080215 2.514772 2.961210 3.870281 15 C 3.558067 3.213018 2.890301 2.891819 3.277067 16 C 2.891769 2.890118 3.212710 3.557553 3.562979 17 C 2.960860 2.514328 3.079779 3.958056 4.256847 18 H 3.957584 2.669186 2.669155 3.957486 4.915750 19 H 4.855879 3.908361 3.908443 4.855939 5.654981 20 H 4.753502 3.737269 2.843936 3.125766 4.292563 21 H 4.097365 3.967632 3.492344 3.008869 3.186417 22 H 3.008632 3.492045 3.967209 4.096676 3.697825 23 H 3.125055 2.843244 3.736694 4.752830 4.925978 6 7 8 9 10 6 C 0.000000 7 H 3.501203 0.000000 8 H 3.954037 2.530410 0.000000 9 H 2.136796 5.044112 4.364477 0.000000 10 H 1.092923 4.364489 5.044135 2.527047 0.000000 11 O 3.572249 4.506078 2.601859 2.595391 4.500360 12 O 2.371644 2.601841 4.506077 4.500359 2.595416 13 C 4.629411 2.794049 2.794009 5.544216 5.544228 14 C 4.257346 3.535556 2.556037 4.597496 5.205358 15 C 3.563399 3.889085 3.377863 3.896715 4.346755 16 C 3.276784 3.377857 3.888771 4.346324 3.896493 17 C 3.869821 2.555782 3.535170 5.204878 4.597082 18 H 4.915779 2.356916 2.356817 5.891592 5.891633 19 H 5.654938 3.759180 3.759290 6.519029 6.518951 20 H 4.926689 4.189732 2.542751 4.896312 5.920077 21 H 3.698513 4.782905 4.023536 3.508427 4.357439 22 H 3.185849 4.023454 4.782509 4.356721 3.507916 23 H 4.291817 2.542217 4.189265 5.919393 4.895588 11 12 13 14 15 11 O 0.000000 12 O 5.348979 0.000000 13 C 4.456253 4.456415 0.000000 14 C 3.329051 4.867934 1.517857 0.000000 15 C 3.428810 4.428442 2.346956 1.360199 0.000000 16 C 4.427790 3.429074 2.346959 2.304469 1.467676 17 C 4.867343 3.328955 1.517862 2.357766 2.304471 18 H 4.561085 4.561257 1.097908 2.226618 3.239395 19 H 5.368385 5.368345 1.114125 2.153459 2.960284 20 H 3.103134 5.750623 2.279343 1.074547 2.196675 21 H 3.320369 5.016220 3.396942 2.190923 1.075707 22 H 5.015396 3.320544 3.396945 3.321107 2.243878 23 H 5.749956 3.102619 2.279350 3.389080 3.355060 16 17 18 19 20 16 C 0.000000 17 C 1.360202 0.000000 18 H 3.239404 2.226637 0.000000 19 H 2.960280 2.153450 1.761158 0.000000 20 H 3.355054 3.389073 2.671822 2.716140 0.000000 21 H 2.243879 3.321111 4.256913 3.937484 2.688572 22 H 1.075706 2.190927 4.256926 3.937478 4.336561 23 H 2.196680 1.074549 2.671874 2.716095 4.381769 21 22 23 21 H 0.000000 22 H 2.642168 0.000000 23 H 4.336569 2.688575 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0461987 0.9948218 0.6648222 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0204014973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000185 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228613044650E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=9.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.50D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.12D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.17D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.65D-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 -0.003864065 0.000256088 -0.002508107 2 6 -0.009656921 0.000305781 -0.008618280 3 6 -0.009652252 -0.000278163 -0.008611836 4 6 -0.003863568 -0.000244003 -0.002503622 5 6 -0.000689836 0.000020905 0.001178221 6 6 -0.000690595 -0.000017770 0.001175528 7 1 -0.000572026 -0.000028833 -0.000452238 8 1 -0.000571618 0.000030604 -0.000451750 9 1 0.000180748 0.000005603 0.000337363 10 1 0.000180623 -0.000006096 0.000336963 11 8 0.000830308 -0.000335753 0.001083041 12 8 0.000833151 0.000334653 0.001085446 13 6 0.004237713 -0.000006537 0.002917673 14 6 0.009433275 0.000484003 0.006271863 15 6 0.001375069 0.000426413 0.000832948 16 6 0.001379283 -0.000430929 0.000836693 17 6 0.009443102 -0.000513548 0.006279749 18 1 -0.000615139 0.000000526 0.000386072 19 1 0.000433201 -0.000000087 -0.000722892 20 1 0.001116168 0.000034975 0.000665979 21 1 -0.000192063 -0.000020321 -0.000092877 22 1 -0.000191328 0.000020922 -0.000092406 23 1 0.001116770 -0.000038434 0.000666468 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656921 RMS 0.003141079 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 = 0.000000107 at pt 33 Maximum DWI gradient std dev = 0.003498245 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 = 0.29946 NET REACTION COORDINATE UP TO THIS POINT = 2.69455 # 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 -1.058281 -1.461524 -0.303123 2 6 0 -0.177821 -0.670137 -1.214493 3 6 0 -0.175949 0.670333 -1.214615 4 6 0 -1.054134 1.464317 -0.303326 5 6 0 -1.967572 0.669829 0.580738 6 6 0 -1.969437 -0.664341 0.580863 7 1 0 0.415456 -1.266594 -1.912047 8 1 0 0.419020 1.265011 -1.912242 9 1 0 -2.632823 1.267457 1.209052 10 1 0 -2.636346 -1.259993 1.209294 11 8 0 -1.069326 2.675484 -0.312663 12 8 0 -1.076972 -2.672643 -0.312402 13 6 0 2.493097 -0.003555 -0.491452 14 6 0 1.869355 1.177082 0.229504 15 6 0 1.223300 0.733092 1.339748 16 6 0 1.220985 -0.735948 1.339850 17 6 0 1.865640 -1.182127 0.229667 18 1 0 2.381426 -0.003442 -1.584031 19 1 0 3.590715 -0.005279 -0.303443 20 1 0 2.010176 2.188787 -0.103661 21 1 0 0.748871 1.320190 2.106088 22 1 0 0.744708 -1.321439 2.106273 23 1 0 2.003327 -2.194323 -0.103324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494021 0.000000 3 C 2.480754 1.340471 0.000000 4 C 2.925844 2.480734 1.494010 0.000000 5 C 2.480057 2.867329 2.536376 1.499050 0.000000 6 C 1.499045 2.536380 2.867349 2.480071 1.334171 7 H 2.190556 1.092849 2.141928 3.493644 3.955064 8 H 3.493662 2.141931 1.092847 2.190551 3.502143 9 H 3.494738 3.956625 3.502420 2.195063 1.092930 10 H 2.195065 3.502431 3.956645 3.494750 2.136949 11 O 4.137034 3.577885 2.373241 1.211299 2.372270 12 O 1.211299 2.373240 3.577892 4.137033 3.572532 13 C 3.843622 2.846212 2.846208 3.843551 4.636874 14 C 3.977058 3.112600 2.554515 2.985498 3.886217 15 C 3.566647 3.233626 2.913178 2.901910 3.280512 16 C 2.901874 2.913015 3.233317 3.566140 3.566420 17 C 2.985170 2.554107 3.112177 3.976534 4.271593 18 H 3.949469 2.670353 2.670320 3.949378 4.904416 19 H 4.871736 3.933689 3.933757 4.871789 5.668518 20 H 4.772838 3.767589 2.884279 3.155110 4.312554 21 H 4.099759 3.980756 3.507802 3.012785 3.182565 22 H 3.012571 3.507527 3.980334 4.099078 3.694437 23 H 3.154419 2.883617 3.767023 4.772181 4.943617 6 7 8 9 10 6 C 0.000000 7 H 3.502146 0.000000 8 H 3.955084 2.531607 0.000000 9 H 2.136947 5.045263 4.365344 0.000000 10 H 1.092930 4.365354 5.045284 2.527452 0.000000 11 O 3.572537 4.505839 2.600626 2.596668 4.501098 12 O 2.372276 2.600611 4.505840 4.501098 2.596688 13 C 4.636885 2.816017 2.815972 5.548174 5.548186 14 C 4.272074 3.559722 2.588104 4.608393 5.215426 15 C 3.566832 3.901990 3.391937 3.895165 4.345834 16 C 3.280241 3.391946 3.901677 4.345408 3.894955 17 C 3.885776 2.587877 3.559349 5.214962 4.607994 18 H 4.904442 2.359700 2.359605 5.878706 5.878743 19 H 5.668478 3.776346 3.776443 6.529925 6.529852 20 H 4.944313 4.213437 2.579943 4.912180 5.933642 21 H 3.695114 4.790410 4.032223 3.499043 4.349859 22 H 3.182018 4.032160 4.790017 4.349150 3.498553 23 H 4.311822 2.579438 4.212981 5.932970 4.911467 11 12 13 14 15 11 O 0.000000 12 O 5.348132 0.000000 13 C 4.460950 4.461108 0.000000 14 C 3.342903 4.878000 1.517477 0.000000 15 C 3.429210 4.429432 2.346982 1.359101 0.000000 16 C 4.428792 3.429479 2.346985 2.304981 1.469042 17 C 4.877429 3.342819 1.517481 2.359212 2.304983 18 H 4.549803 4.549965 1.098271 2.223682 3.229894 19 H 5.376110 5.376077 1.113605 2.155247 2.974882 20 H 3.124723 5.762600 2.278148 1.074419 2.195826 21 H 3.315573 5.012535 3.397328 2.190327 1.075660 22 H 5.011723 3.315759 3.397331 3.321100 2.244484 23 H 5.761948 3.124219 2.278154 3.390442 3.355690 16 17 18 19 20 16 C 0.000000 17 C 1.359104 0.000000 18 H 3.229902 2.223698 0.000000 19 H 2.974880 2.155240 1.761331 0.000000 20 H 3.355685 3.390437 2.671177 2.711446 0.000000 21 H 2.244486 3.321103 4.246671 3.954590 2.688558 22 H 1.075660 2.190331 4.246682 3.954588 4.336693 23 H 2.195830 1.074421 2.671219 2.711413 4.383116 21 22 23 21 H 0.000000 22 H 2.641632 0.000000 23 H 4.336700 2.688562 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0442298 0.9875103 0.6624259 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4725141504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000196 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206219313239E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.09D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=9.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.12D-07 Max=8.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.00D-08 Max=3.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=3.11D-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 -0.003594438 0.000240938 -0.002382951 2 6 -0.008664662 0.000212877 -0.007663675 3 6 -0.008661359 -0.000188207 -0.007658754 4 6 -0.003594036 -0.000229838 -0.002379205 5 6 -0.000636961 0.000015829 0.001008404 6 6 -0.000637839 -0.000012940 0.001005740 7 1 -0.000586373 -0.000022306 -0.000476940 8 1 -0.000586059 0.000024076 -0.000476526 9 1 0.000186755 0.000005068 0.000316777 10 1 0.000186596 -0.000005578 0.000316376 11 8 0.000652267 -0.000370303 0.001032975 12 8 0.000655114 0.000369613 0.001035063 13 6 0.004207400 -0.000006448 0.002793154 14 6 0.008297384 0.000305040 0.005494396 15 6 0.001414126 0.000294133 0.000840179 16 6 0.001418236 -0.000298685 0.000843467 17 6 0.008305534 -0.000330839 0.005500686 18 1 -0.000488961 0.000000419 0.000377032 19 1 0.000395802 -0.000000167 -0.000596616 20 1 0.001008880 0.000021384 0.000614014 21 1 -0.000143825 -0.000014035 -0.000079279 22 1 -0.000143113 0.000014469 -0.000078824 23 1 0.001009535 -0.000024500 0.000614506 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664662 RMS 0.002812237 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 = 0.000000113 at pt 21 Maximum DWI gradient std dev = 0.003435415 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 = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 2.99402 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065064 -1.461028 -0.307629 2 6 0 -0.194000 -0.669611 -1.228782 3 6 0 -0.192124 0.669853 -1.228896 4 6 0 -1.060917 1.463842 -0.307826 5 6 0 -1.968775 0.669840 0.582561 6 6 0 -1.970642 -0.664347 0.582681 7 1 0 0.401871 -1.267041 -1.923135 8 1 0 0.405441 1.265500 -1.923321 9 1 0 -2.628638 1.267677 1.216343 10 1 0 -2.632166 -1.260224 1.216575 11 8 0 -1.068498 2.674973 -0.311190 12 8 0 -1.076140 -2.672132 -0.310926 13 6 0 2.501171 -0.003567 -0.486009 14 6 0 1.884719 1.177575 0.239647 15 6 0 1.226108 0.733620 1.341399 16 6 0 1.223801 -0.736486 1.341507 17 6 0 1.881019 -1.182667 0.239821 18 1 0 2.371208 -0.003433 -1.576940 19 1 0 3.601107 -0.005286 -0.315697 20 1 0 2.032457 2.189292 -0.090113 21 1 0 0.745866 1.320010 2.104596 22 1 0 0.741720 -1.321250 2.104791 23 1 0 2.025622 -2.194896 -0.089764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494529 0.000000 3 C 2.480203 1.339466 0.000000 4 C 2.924872 2.480187 1.494520 0.000000 5 C 2.479865 2.867913 2.537295 1.499145 0.000000 6 C 1.499141 2.537298 2.867931 2.479877 1.334189 7 H 2.190751 1.092754 2.141578 3.493808 3.956007 8 H 3.493823 2.141581 1.092751 2.190746 3.503022 9 H 3.494722 3.957169 3.503311 2.195296 1.092935 10 H 2.195297 3.503320 3.957187 3.494733 2.137103 11 O 4.136003 3.576726 2.372914 1.211160 2.372730 12 O 1.211160 2.372914 3.576733 4.136003 3.572660 13 C 3.856688 2.873895 2.873884 3.856618 4.644969 14 C 3.995367 3.144751 2.593776 3.009725 3.901898 15 C 3.575646 3.254473 2.936300 2.912669 3.284384 16 C 2.912648 2.936157 3.254167 3.575146 3.570195 17 C 3.009417 2.593400 3.144340 3.994860 4.286044 18 H 3.942550 2.673069 2.673035 3.942464 4.894098 19 H 4.887986 3.959532 3.959589 4.888032 5.682099 20 H 4.792367 3.798290 2.924770 3.184751 4.332561 21 H 4.102740 3.994165 3.523449 3.017438 3.179401 22 H 3.017247 3.523197 3.993748 4.102067 3.691668 23 H 3.184081 2.924137 3.797736 4.791725 4.961245 6 7 8 9 10 6 C 0.000000 7 H 3.503023 0.000000 8 H 3.956024 2.532544 0.000000 9 H 2.137102 5.046296 4.366135 0.000000 10 H 1.092935 4.366143 5.046314 2.527904 0.000000 11 O 3.572663 4.505533 2.599631 2.597667 4.501655 12 O 2.372734 2.599618 4.505535 4.501655 2.597684 13 C 4.644979 2.840556 2.840507 5.552387 5.552398 14 C 4.286509 3.585054 2.621913 4.618706 5.224893 15 C 3.570598 3.916528 3.408047 3.893574 4.344798 16 C 3.284126 3.408071 3.916218 4.344378 3.893377 17 C 3.901474 2.621712 3.584694 5.224441 4.618322 18 H 4.894122 2.365342 2.365250 5.866567 5.866600 19 H 5.682062 3.796181 3.796265 6.540436 6.540369 20 H 4.961926 4.238516 2.619394 4.927678 5.946873 21 H 3.692332 4.799352 4.042645 3.489844 4.342498 22 H 3.178875 4.042601 4.798963 4.341796 3.489378 23 H 4.331846 2.618918 4.238072 5.946214 4.926979 11 12 13 14 15 11 O 0.000000 12 O 5.347110 0.000000 13 C 4.466282 4.466435 0.000000 14 C 3.356653 4.887746 1.517130 0.000000 15 C 3.430031 4.430538 2.347051 1.358205 0.000000 16 C 4.429909 3.430304 2.347053 2.305328 1.470108 17 C 4.887193 3.356578 1.517133 2.360245 2.305329 18 H 4.539555 4.539708 1.098645 2.220684 3.220435 19 H 5.384145 5.384118 1.113045 2.157209 2.988741 20 H 3.146536 5.774563 2.277071 1.074309 2.195086 21 H 3.311173 5.009157 3.397673 2.189819 1.075618 22 H 5.008358 3.311372 3.397676 3.321044 2.244970 23 H 5.773927 3.146045 2.277076 3.391448 3.356137 16 17 18 19 20 16 C 0.000000 17 C 1.358208 0.000000 18 H 3.220441 2.220697 0.000000 19 H 2.988740 2.157205 1.761644 0.000000 20 H 3.356134 3.391445 2.670852 2.706976 0.000000 21 H 2.244972 3.321047 4.236383 3.970721 2.688441 22 H 1.075618 2.189823 4.236392 3.970721 4.336762 23 H 2.195089 1.074310 2.670885 2.706952 4.384192 21 22 23 21 H 0.000000 22 H 2.641263 0.000000 23 H 4.336768 2.688445 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0423212 0.9800791 0.6599777 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9199011632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000202 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186178152640E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.07D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=9.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=8.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.87D-08 Max=3.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003276372 0.000219974 -0.002196264 2 6 -0.007752037 0.000146724 -0.006779831 3 6 -0.007749724 -0.000124721 -0.006776162 4 6 -0.003276100 -0.000209967 -0.002193191 5 6 -0.000581501 0.000011394 0.000845467 6 6 -0.000582480 -0.000008782 0.000842939 7 1 -0.000583230 -0.000017192 -0.000481582 8 1 -0.000582995 0.000018924 -0.000481250 9 1 0.000181792 0.000003926 0.000286446 10 1 0.000181604 -0.000004422 0.000286057 11 8 0.000477428 -0.000392469 0.000948158 12 8 0.000480231 0.000392183 0.000949940 13 6 0.004080920 -0.000006214 0.002652363 14 6 0.007260995 0.000190253 0.004790069 15 6 0.001439035 0.000204753 0.000824359 16 6 0.001442843 -0.000209337 0.000827215 17 6 0.007267725 -0.000212666 0.004795097 18 1 -0.000372608 0.000000311 0.000360267 19 1 0.000359513 -0.000000218 -0.000474776 20 1 0.000894191 0.000011178 0.000552953 21 1 -0.000102368 -0.000010008 -0.000066057 22 1 -0.000101705 0.000010300 -0.000065633 23 1 0.000894843 -0.000013925 0.000553418 ------------------------------------------------------------------- Cartesian Forces: Max 0.007752037 RMS 0.002505149 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 = 0.000000226 at pt 68 Maximum DWI gradient std dev = 0.003418460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 3.29350 # 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 -1.071952 -1.460515 -0.312237 2 6 0 -0.210239 -0.669173 -1.242963 3 6 0 -0.208359 0.669460 -1.243069 4 6 0 -1.067804 1.463350 -0.312427 5 6 0 -1.970004 0.669843 0.584263 6 6 0 -1.971873 -0.664344 0.584377 7 1 0 0.386815 -1.267382 -1.935504 8 1 0 0.390390 1.265885 -1.935684 9 1 0 -2.624211 1.267908 1.223674 10 1 0 -2.627744 -1.260467 1.223896 11 8 0 -1.067848 2.674377 -0.309698 12 8 0 -1.075485 -2.671536 -0.309431 13 6 0 2.509898 -0.003580 -0.480221 14 6 0 1.899798 1.177923 0.249551 15 6 0 1.229296 0.734038 1.343214 16 6 0 1.226997 -0.736913 1.343328 17 6 0 1.896111 -1.183062 0.249734 18 1 0 2.362599 -0.003426 -1.569330 19 1 0 3.611685 -0.005294 -0.326439 20 1 0 2.054494 2.189681 -0.076558 21 1 0 0.743504 1.319884 2.103253 22 1 0 0.739374 -1.321118 2.103459 23 1 0 2.047675 -2.195352 -0.076198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494999 0.000000 3 C 2.479725 1.338635 0.000000 4 C 2.923868 2.479712 1.494992 0.000000 5 C 2.479644 2.868535 2.538216 1.499224 0.000000 6 C 1.499221 2.538218 2.868550 2.479654 1.334189 7 H 2.190958 1.092676 2.141275 3.493879 3.956851 8 H 3.493892 2.141277 1.092674 2.190955 3.503835 9 H 3.494685 3.957758 3.504184 2.195497 1.092939 10 H 2.195498 3.504191 3.957773 3.494694 2.137253 11 O 4.134894 3.575724 2.372677 1.211030 2.373016 12 O 1.211030 2.372677 3.575731 4.134895 3.572628 13 C 3.870468 2.902401 2.902385 3.870399 4.653616 14 C 4.013510 3.176731 2.632636 3.033802 3.917340 15 C 3.585014 3.275603 2.959709 2.923989 3.288715 16 C 2.923981 2.959584 3.275299 3.584522 3.574348 17 C 3.033511 2.632288 3.176334 4.013019 4.300234 18 H 3.936944 2.677541 2.677507 3.936864 4.884947 19 H 4.904521 3.985957 3.986005 4.904563 5.695652 20 H 4.811875 3.829172 2.965184 3.214333 4.352376 21 H 4.106226 4.007884 3.539345 3.022736 3.176950 22 H 3.022568 3.539115 4.007474 4.105564 3.689527 23 H 3.213685 2.964580 3.828632 4.811249 4.978684 6 7 8 9 10 6 C 0.000000 7 H 3.503836 0.000000 8 H 3.956865 2.533270 0.000000 9 H 2.137252 5.047215 4.366848 0.000000 10 H 1.092938 4.366855 5.047230 2.528378 0.000000 11 O 3.572630 4.505192 2.598872 2.598393 4.502020 12 O 2.373020 2.598863 4.505195 4.502020 2.598406 13 C 4.653627 2.867495 2.867443 5.556889 5.556900 14 C 4.300686 3.611524 2.657311 4.628572 5.233903 15 C 3.574743 3.932613 3.426046 3.892149 4.343852 16 C 3.288471 3.426083 3.932306 4.343435 3.891967 17 C 3.916932 2.657132 3.611176 5.233462 4.628202 18 H 4.884968 2.373898 2.373810 5.855377 5.855407 19 H 5.695617 3.818605 3.818679 6.550595 6.550533 20 H 4.979350 4.264753 2.660637 4.942727 5.959702 21 H 3.690179 4.809650 4.054703 3.481072 4.335527 22 H 3.176447 4.054677 4.809267 4.334833 3.480631 23 H 4.351679 2.660189 4.264322 5.959057 4.942044 11 12 13 14 15 11 O 0.000000 12 O 5.345919 0.000000 13 C 4.472225 4.472374 0.000000 14 C 3.370320 4.897256 1.516818 0.000000 15 C 3.431312 4.431838 2.347112 1.357463 0.000000 16 C 4.431220 3.431589 2.347114 2.305561 1.470953 17 C 4.896719 3.370253 1.516821 2.360989 2.305562 18 H 4.530482 4.530627 1.099024 2.217678 3.211096 19 H 5.392490 5.392468 1.112469 2.159242 3.001688 20 H 3.168328 5.786400 2.276121 1.074212 2.194447 21 H 3.307261 5.006117 3.397947 2.189380 1.075579 22 H 5.005332 3.307473 3.397949 3.320959 2.245365 23 H 5.785781 3.167851 2.276126 3.392192 3.356456 16 17 18 19 20 16 C 0.000000 17 C 1.357465 0.000000 18 H 3.211101 2.217689 0.000000 19 H 3.001687 2.159238 1.762100 0.000000 20 H 3.356453 3.392189 2.670770 2.702813 0.000000 21 H 2.245366 3.320961 4.226167 3.985721 2.688274 22 H 1.075579 2.189382 4.226174 3.985720 4.336787 23 H 2.194450 1.074213 2.670797 2.702795 4.385038 21 22 23 21 H 0.000000 22 H 2.641005 0.000000 23 H 4.336791 2.688278 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0404705 0.9725447 0.6574744 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.3632676759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000204 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168340127028E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=8.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.76D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.06D-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 -0.002935668 0.000195988 -0.001975304 2 6 -0.006917683 0.000098873 -0.005971186 3 6 -0.006916078 -0.000079260 -0.005968488 4 6 -0.002935484 -0.000187097 -0.001972850 5 6 -0.000527445 0.000007791 0.000697005 6 6 -0.000528485 -0.000005468 0.000694692 7 1 -0.000568722 -0.000013150 -0.000472452 8 1 -0.000568552 0.000014817 -0.000472194 9 1 0.000168418 0.000002646 0.000250630 10 1 0.000168213 -0.000003107 0.000250268 11 8 0.000316049 -0.000400186 0.000838815 12 8 0.000318764 0.000400259 0.000840318 13 6 0.003887318 -0.000005882 0.002498890 14 6 0.006325301 0.000119625 0.004157623 15 6 0.001448002 0.000143912 0.000797100 16 6 0.001451406 -0.000148500 0.000799549 17 6 0.006330847 -0.000139023 0.004161655 18 1 -0.000269861 0.000000210 0.000337489 19 1 0.000325834 -0.000000243 -0.000363620 20 1 0.000780590 0.000004109 0.000488960 21 1 -0.000067281 -0.000007551 -0.000053335 22 1 -0.000066686 0.000007726 -0.000052948 23 1 0.000781203 -0.000006490 0.000489383 ------------------------------------------------------------------- Cartesian Forces: Max 0.006917683 RMS 0.002221628 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 = 0.000000292 at pt 68 Maximum DWI gradient std dev = 0.003406188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 3.59297 # 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 -1.078871 -1.459995 -0.316866 2 6 0 -0.226572 -0.668803 -1.257041 3 6 0 -0.224689 0.669137 -1.257141 4 6 0 -1.074722 1.462852 -0.317051 5 6 0 -1.971260 0.669838 0.585835 6 6 0 -1.973131 -0.664334 0.585944 7 1 0 0.370356 -1.267636 -1.949052 8 1 0 0.373935 1.266188 -1.949226 9 1 0 -2.619715 1.268141 1.230862 10 1 0 -2.623254 -1.260712 1.231073 11 8 0 -1.067398 2.673705 -0.308234 12 8 0 -1.075030 -2.670864 -0.307964 13 6 0 2.519221 -0.003594 -0.474092 14 6 0 1.914602 1.178176 0.259225 15 6 0 1.232894 0.734373 1.345194 16 6 0 1.230603 -0.737259 1.345314 17 6 0 1.910927 -1.183360 0.259417 18 1 0 2.355699 -0.003421 -1.561267 19 1 0 3.622446 -0.005304 -0.335520 20 1 0 2.076094 2.189975 -0.063151 21 1 0 0.741799 1.319792 2.102096 22 1 0 0.737686 -1.321021 2.102312 23 1 0 2.069291 -2.195712 -0.062780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495435 0.000000 3 C 2.479304 1.337942 0.000000 4 C 2.922850 2.479293 1.495429 0.000000 5 C 2.479399 2.869162 2.539108 1.499284 0.000000 6 C 1.499281 2.539110 2.869174 2.479406 1.334173 7 H 2.191185 1.092613 2.141007 3.493887 3.957603 8 H 3.493897 2.141009 1.092612 2.191182 3.504583 9 H 3.494623 3.958352 3.505013 2.195666 1.092941 10 H 2.195666 3.505019 3.958364 3.494630 2.137394 11 O 4.133725 3.574854 2.372525 1.210907 2.373143 12 O 1.210908 2.372525 3.574860 4.133725 3.572449 13 C 3.884854 2.931705 2.931685 3.884785 4.662765 14 C 4.031464 3.208585 2.671151 3.057645 3.932556 15 C 3.594711 3.297055 2.983446 2.935785 3.293538 16 C 2.935789 2.983337 3.296756 3.594227 3.578918 17 C 3.057371 2.670827 3.208200 4.030987 4.314193 18 H 3.932736 2.683917 2.683883 3.932660 4.877079 19 H 4.921265 4.013025 4.013066 4.921301 5.709137 20 H 4.831196 3.860085 3.005355 3.243581 4.371850 21 H 4.110162 4.021947 3.555548 3.028611 3.175244 22 H 3.028467 3.555338 4.021544 4.109512 3.688036 23 H 3.242956 3.004779 3.859560 4.830586 4.995811 6 7 8 9 10 6 C 0.000000 7 H 3.504584 0.000000 8 H 3.957615 2.533827 0.000000 9 H 2.137393 5.048024 4.367482 0.000000 10 H 1.092941 4.367488 5.048036 2.528856 0.000000 11 O 3.572451 4.504841 2.598345 2.598867 4.502199 12 O 2.373146 2.598338 4.504844 4.502199 2.598877 13 C 4.662776 2.896711 2.896657 5.561730 5.561743 14 C 4.314632 3.639118 2.694189 4.638124 5.242595 15 C 3.579307 3.950199 3.445844 3.891089 4.343186 16 C 3.293307 3.445893 3.949896 4.342773 3.890921 17 C 3.932164 2.694030 3.638782 5.242164 4.637769 18 H 4.877098 2.385415 2.385332 5.845305 5.845333 19 H 5.709106 3.843574 3.843639 6.560471 6.560414 20 H 4.996461 4.291997 2.703332 4.957304 5.972113 21 H 3.688675 4.821261 4.068342 3.472966 4.329119 22 H 3.174766 4.068333 4.820884 4.328432 3.472551 23 H 4.371172 2.702912 4.291581 5.971480 4.956638 11 12 13 14 15 11 O 0.000000 12 O 5.344574 0.000000 13 C 4.478758 4.478903 0.000000 14 C 3.383924 4.906598 1.516541 0.000000 15 C 3.433100 4.433406 2.347133 1.356840 0.000000 16 C 4.432799 3.433380 2.347135 2.305718 1.471634 17 C 4.906078 3.383863 1.516544 2.361538 2.305719 18 H 4.522686 4.522823 1.099404 2.214707 3.201960 19 H 5.401154 5.401134 1.111894 2.161267 3.013615 20 H 3.189922 5.798041 2.275298 1.074125 2.193901 21 H 3.303931 5.003458 3.398135 2.188994 1.075542 22 H 5.002688 3.304156 3.398137 3.320856 2.245685 23 H 5.797438 3.189458 2.275301 3.392747 3.356687 16 17 18 19 20 16 C 0.000000 17 C 1.356842 0.000000 18 H 3.201964 2.214716 0.000000 19 H 3.013615 2.161264 1.762699 0.000000 20 H 3.356685 3.392745 2.670864 2.699007 0.000000 21 H 2.245687 3.320858 4.216135 3.999497 2.688095 22 H 1.075541 2.188996 4.216141 3.999496 4.336780 23 H 2.193903 1.074126 2.670886 2.698993 4.385692 21 22 23 21 H 0.000000 22 H 2.640817 0.000000 23 H 4.336784 2.688099 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0386721 0.9649200 0.6549129 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8028239073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000200 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152536485640E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=9.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.01D-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 -0.002593236 0.000171209 -0.001742498 2 6 -0.006157587 0.000063884 -0.005236918 3 6 -0.006156484 -0.000046422 -0.005234970 4 6 -0.002593123 -0.000163405 -0.001740589 5 6 -0.000476931 0.000005054 0.000566512 6 6 -0.000477979 -0.000003014 0.000564463 7 1 -0.000546696 -0.000009857 -0.000453609 8 1 -0.000546576 0.000011445 -0.000453414 9 1 0.000149741 0.000001520 0.000213281 10 1 0.000149530 -0.000001931 0.000212955 11 8 0.000175540 -0.000393967 0.000714739 12 8 0.000178121 0.000394340 0.000715992 13 6 0.003648532 -0.000005487 0.002334197 14 6 0.005487558 0.000077169 0.003594436 15 6 0.001440078 0.000102005 0.000765688 16 6 0.001443032 -0.000106555 0.000767762 17 6 0.005492132 -0.000093897 0.003597690 18 1 -0.000182436 0.000000119 0.000310402 19 1 0.000295151 -0.000000251 -0.000266797 20 1 0.000673291 -0.000000420 0.000426202 21 1 -0.000038014 -0.000006068 -0.000041221 22 1 -0.000037497 0.000006148 -0.000040881 23 1 0.000673852 -0.000001617 0.000426579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157587 RMS 0.001962315 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 = 0.000000325 at pt 68 Maximum DWI gradient std dev = 0.003377453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 3.89245 # 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 -1.085760 -1.459477 -0.321454 2 6 0 -0.243023 -0.668489 -1.271013 3 6 0 -0.241137 0.668870 -1.271109 4 6 0 -1.081612 1.462354 -0.321634 5 6 0 -1.972545 0.669826 0.587274 6 6 0 -1.974419 -0.664316 0.587377 7 1 0 0.352549 -1.267820 -1.963683 8 1 0 0.356131 1.266423 -1.963852 9 1 0 -2.615298 1.268371 1.237765 10 1 0 -2.618845 -1.260953 1.237966 11 8 0 -1.067159 2.672969 -0.306847 12 8 0 -1.074786 -2.670128 -0.306575 13 6 0 2.529085 -0.003609 -0.467636 14 6 0 1.929135 1.178365 0.268677 15 6 0 1.236923 0.734644 1.347352 16 6 0 1.234640 -0.737543 1.347478 17 6 0 1.925472 -1.183593 0.268878 18 1 0 2.350556 -0.003418 -1.552830 19 1 0 3.633391 -0.005314 -0.342867 20 1 0 2.097121 2.190194 -0.050007 21 1 0 0.740774 1.319719 2.101166 22 1 0 0.736676 -1.320945 2.101392 23 1 0 2.090335 -2.195995 -0.049623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495838 0.000000 3 C 2.478929 1.337360 0.000000 4 C 2.921833 2.478920 1.495833 0.000000 5 C 2.479134 2.869768 2.539953 1.499325 0.000000 6 C 1.499323 2.539954 2.869778 2.479140 1.334144 7 H 2.191434 1.092563 2.140769 3.493851 3.958272 8 H 3.493859 2.140770 1.092562 2.191431 3.505268 9 H 3.494539 3.958925 3.505780 2.195803 1.092944 10 H 2.195803 3.505784 3.958935 3.494544 2.137525 11 O 4.132514 3.574096 2.372452 1.210792 2.373133 12 O 1.210792 2.372452 3.574101 4.132515 3.572146 13 C 3.899747 2.961767 2.961744 3.899679 4.672368 14 C 4.049204 3.240337 2.709355 3.081187 3.947559 15 C 3.604710 3.318865 3.007545 2.947996 3.298880 16 C 2.948012 3.007449 3.318571 3.604234 3.583941 17 C 3.080929 2.709053 3.239965 4.048740 4.327941 18 H 3.929970 2.692284 2.692251 3.929899 4.870576 19 H 4.938160 4.040772 4.040807 4.938193 5.722543 20 H 4.850207 3.890913 3.045155 3.272289 4.390880 21 H 4.114516 4.036387 3.572113 3.035027 3.174323 22 H 3.034905 3.571922 4.035994 4.113877 3.687222 23 H 3.271686 3.044606 3.890403 4.849613 5.012541 6 7 8 9 10 6 C 0.000000 7 H 3.505268 0.000000 8 H 3.958281 2.534246 0.000000 9 H 2.137524 5.048728 4.368037 0.000000 10 H 1.092943 4.368041 5.048737 2.529326 0.000000 11 O 3.572147 4.504498 2.598036 2.599126 4.502213 12 O 2.373135 2.598030 4.504500 4.502214 2.599133 13 C 4.672381 2.928088 2.928032 5.566956 5.566972 14 C 4.328369 3.667816 2.732450 4.647484 5.251087 15 C 3.584324 3.969249 3.467370 3.890564 4.342962 16 C 3.298663 3.467429 3.968950 4.342551 3.890411 17 C 3.947182 2.732309 3.667492 5.250663 4.647142 18 H 4.870594 2.399906 2.399827 5.836487 5.836513 19 H 5.722515 3.871032 3.871091 6.570143 6.570092 20 H 5.013176 4.320133 2.747217 4.971419 5.984114 21 H 3.687849 4.834157 4.083523 3.465734 4.323427 22 H 3.173869 4.083529 4.833787 4.322747 3.465347 23 H 4.390221 2.746823 4.319731 5.983492 4.970771 11 12 13 14 15 11 O 0.000000 12 O 5.343102 0.000000 13 C 4.485855 4.485995 0.000000 14 C 3.397477 4.915826 1.516298 0.000000 15 C 3.435444 4.435307 2.347101 1.356313 0.000000 16 C 4.434712 3.435727 2.347102 2.305827 1.472189 17 C 4.915321 3.397423 1.516300 2.361961 2.305827 18 H 4.516227 4.516355 1.099781 2.211808 3.193113 19 H 5.410145 5.410127 1.111333 2.163231 3.024473 20 H 3.211185 5.809436 2.274594 1.074047 2.193440 21 H 3.301278 5.001235 3.398235 2.188652 1.075506 22 H 5.000479 3.301514 3.398236 3.320746 2.245946 23 H 5.808851 3.210735 2.274597 3.393170 3.356858 16 17 18 19 20 16 C 0.000000 17 C 1.356314 0.000000 18 H 3.193117 2.211816 0.000000 19 H 3.024472 2.163229 1.763428 0.000000 20 H 3.356856 3.393168 2.671075 2.695579 0.000000 21 H 2.245947 3.320747 4.206397 4.012013 2.687927 22 H 1.075506 2.188654 4.206403 4.012012 4.336753 23 H 2.193442 1.074048 2.671093 2.695569 4.386194 21 22 23 21 H 0.000000 22 H 2.640668 0.000000 23 H 4.336756 2.687930 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0369188 0.9572163 0.6522911 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2385974752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000193 0.000000 0.000112 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138590139600E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=9.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.97D-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 -0.002265165 0.000147120 -0.001514967 2 6 -0.005467015 0.000038135 -0.004574060 3 6 -0.005466238 -0.000022616 -0.004572669 4 6 -0.002265106 -0.000140340 -0.001513499 5 6 -0.000430607 0.000003122 0.000454955 6 6 -0.000431619 -0.000001340 0.000453199 7 1 -0.000519439 -0.000007043 -0.000427621 8 1 -0.000519355 0.000008540 -0.000427476 9 1 0.000128766 0.000000663 0.000177495 10 1 0.000128561 -0.000001019 0.000177213 11 8 0.000060304 -0.000376080 0.000584780 12 8 0.000062717 0.000376691 0.000585820 13 6 0.003380799 -0.000005056 0.002159957 14 6 0.004743191 0.000051637 0.003097052 15 6 0.001415394 0.000072708 0.000734041 16 6 0.001417906 -0.000077173 0.000735773 17 6 0.004746974 -0.000066021 0.003099702 18 1 -0.000110670 0.000000042 0.000280681 19 1 0.000267215 -0.000000249 -0.000185919 20 1 0.000575229 -0.000003053 0.000367302 21 1 -0.000014004 -0.000005120 -0.000029843 22 1 -0.000013567 0.000005124 -0.000029552 23 1 0.000575730 0.000001327 0.000367635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467015 RMS 0.001727116 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 = 0.000000336 at pt 68 Maximum DWI gradient std dev = 0.003325300 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 4.19192 # 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 -1.092579 -1.458966 -0.325958 2 6 0 -0.259605 -0.668220 -1.284871 3 6 0 -0.257717 0.668648 -1.284963 4 6 0 -1.088431 1.461864 -0.326134 5 6 0 -1.973865 0.669809 0.588582 6 6 0 -1.975742 -0.664294 0.588680 7 1 0 0.333456 -1.267947 -1.979288 8 1 0 0.337041 1.266605 -1.979453 9 1 0 -2.611073 1.268592 1.244292 10 1 0 -2.614627 -1.261186 1.244482 11 8 0 -1.067133 2.672185 -0.305584 12 8 0 -1.074755 -2.669342 -0.305309 13 6 0 2.539428 -0.003624 -0.460881 14 6 0 1.943400 1.178512 0.277916 15 6 0 1.241400 0.734866 1.349707 16 6 0 1.239123 -0.737779 1.349838 17 6 0 1.939749 -1.183784 0.278125 18 1 0 2.347168 -0.003417 -1.544104 19 1 0 3.644520 -0.005326 -0.348479 20 1 0 2.117484 2.190353 -0.037202 21 1 0 0.740448 1.319656 2.100510 22 1 0 0.736366 -1.320882 2.100746 23 1 0 2.110715 -2.196215 -0.036807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496208 0.000000 3 C 2.478594 1.336870 0.000000 4 C 2.920834 2.478587 1.496205 0.000000 5 C 2.478857 2.870338 2.540735 1.499350 0.000000 6 C 1.499348 2.540736 2.870345 2.478862 1.334105 7 H 2.191704 1.092524 2.140555 3.493788 3.958862 8 H 3.493794 2.140556 1.092523 2.191702 3.505888 9 H 3.494436 3.959459 3.506472 2.195912 1.092946 10 H 2.195912 3.506475 3.959466 3.494440 2.137644 11 O 4.131281 3.573432 2.372446 1.210683 2.373017 12 O 1.210683 2.372446 3.573437 4.131282 3.571747 13 C 3.915060 2.992529 2.992504 3.914993 4.682382 14 C 4.066709 3.271995 2.747266 3.104378 3.962355 15 C 3.614998 3.341058 3.032032 2.960588 3.304764 16 C 2.960615 3.031949 3.340770 3.614529 3.589444 17 C 3.104135 2.746983 3.271636 4.066258 4.341493 18 H 3.928659 2.702671 2.702638 3.928593 4.865482 19 H 4.955168 4.069207 4.069238 4.955196 5.735864 20 H 4.868820 3.921564 3.084489 3.300313 4.409398 21 H 4.119281 4.051242 3.589090 3.041976 3.174227 22 H 3.041874 3.588917 4.050858 4.118653 3.687118 23 H 3.299732 3.083965 3.921071 4.868242 5.028816 6 7 8 9 10 6 C 0.000000 7 H 3.505889 0.000000 8 H 3.958869 2.534555 0.000000 9 H 2.137644 5.049332 4.368513 0.000000 10 H 1.092946 4.368517 5.049339 2.529781 0.000000 11 O 3.571747 4.504174 2.597921 2.599219 4.502094 12 O 2.373018 2.597917 4.504176 4.502096 2.599224 13 C 4.682395 2.961483 2.961427 5.572594 5.572612 14 C 4.341910 3.697573 2.771979 4.656740 5.259467 15 C 3.589820 3.989715 3.490547 3.890697 4.343298 16 C 3.304561 3.490615 3.989422 4.342888 3.890559 17 C 3.961992 2.771853 3.697260 5.259050 4.656413 18 H 4.865499 2.417324 2.417250 5.829006 5.829032 19 H 5.735840 3.900883 3.900936 6.579683 6.579638 20 H 5.029437 4.349056 2.792064 4.985089 5.995724 21 H 3.687733 4.848307 4.100201 3.459539 4.318571 22 H 3.173796 4.100221 4.847945 4.317897 3.459177 23 H 4.408758 2.791695 4.348668 5.995113 4.984460 11 12 13 14 15 11 O 0.000000 12 O 5.341533 0.000000 13 C 4.493479 4.493614 0.000000 14 C 3.410989 4.924976 1.516086 0.000000 15 C 3.438389 4.437599 2.347014 1.355862 0.000000 16 C 4.437014 3.438674 2.347015 2.305904 1.472647 17 C 4.924485 3.410940 1.516087 2.362298 2.305904 18 H 4.511123 4.511244 1.100153 2.209014 3.184640 19 H 5.419463 5.419446 1.110795 2.165098 3.034256 20 H 3.232023 5.820558 2.274000 1.073977 2.193053 21 H 3.299390 4.999503 3.398253 2.188348 1.075471 22 H 4.998762 3.299637 3.398254 3.320634 2.246156 23 H 5.819989 3.231588 2.274002 3.393497 3.356987 16 17 18 19 20 16 C 0.000000 17 C 1.355863 0.000000 18 H 3.184643 2.209021 0.000000 19 H 3.034255 2.165096 1.764269 0.000000 20 H 3.356986 3.393496 2.671354 2.692533 0.000000 21 H 2.246158 3.320636 4.197057 4.023278 2.687779 22 H 1.075471 2.188350 4.197062 4.023277 4.336713 23 H 2.193055 1.073978 2.671369 2.692525 4.386572 21 22 23 21 H 0.000000 22 H 2.640541 0.000000 23 H 4.336716 2.687783 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0352026 0.9494453 0.6496081 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6706353527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000184 0.000000 0.000104 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126323848474E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001962606 0.000124735 -0.001304410 2 6 -0.004841181 0.000019145 -0.003978869 3 6 -0.004840625 -0.000005383 -0.003977881 4 6 -0.001962580 -0.000118881 -0.001303313 5 6 -0.000388146 0.000001917 0.000361794 6 6 -0.000389073 -0.000000369 0.000360336 7 1 -0.000488316 -0.000004502 -0.000396285 8 1 -0.000488255 0.000005904 -0.000396175 9 1 0.000107955 0.000000061 0.000145323 10 1 0.000107768 -0.000000361 0.000145086 11 8 -0.000028269 -0.000349579 0.000456448 12 8 -0.000026047 0.000350355 0.000457307 13 6 0.003096329 -0.000004610 0.001978931 14 6 0.004086521 0.000035873 0.002661210 15 6 0.001375156 0.000051936 0.000703716 16 6 0.001377261 -0.000056268 0.000705149 17 6 0.004089657 -0.000048209 0.002663381 18 1 -0.000053960 -0.000000020 0.000249922 19 1 0.000241506 -0.000000237 -0.000121046 20 1 0.000487769 -0.000004358 0.000313751 21 1 0.000005282 -0.000004437 -0.000019328 22 1 0.000005643 0.000004382 -0.000019085 23 1 0.000488211 0.000002906 0.000314041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004841181 RMS 0.001515365 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.003255093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 4.49140 # 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 -1.099306 -1.458471 -0.330357 2 6 0 -0.276322 -0.667989 -1.298599 3 6 0 -0.274434 0.668464 -1.298687 4 6 0 -1.095158 1.461389 -0.330530 5 6 0 -1.975221 0.669789 0.589766 6 6 0 -1.977102 -0.664269 0.589859 7 1 0 0.313168 -1.268027 -1.995734 8 1 0 0.316754 1.266744 -1.995895 9 1 0 -2.607106 1.268803 1.250401 10 1 0 -2.610668 -1.261407 1.250582 11 8 0 -1.067310 2.671369 -0.304489 12 8 0 -1.074926 -2.668523 -0.304212 13 6 0 2.550182 -0.003640 -0.453865 14 6 0 1.957401 1.178630 0.286952 15 6 0 1.246331 0.735048 1.352282 16 6 0 1.244062 -0.737977 1.352418 17 6 0 1.953760 -1.183944 0.287167 18 1 0 2.345479 -0.003419 -1.535177 19 1 0 3.655823 -0.005338 -0.352421 20 1 0 2.137127 2.190463 -0.024787 21 1 0 0.740841 1.319598 2.100176 22 1 0 0.736774 -1.320826 2.100421 23 1 0 2.130375 -2.196384 -0.024381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496548 0.000000 3 C 2.478291 1.336454 0.000000 4 C 2.919863 2.478286 1.496545 0.000000 5 C 2.478577 2.870858 2.541443 1.499362 0.000000 6 C 1.499360 2.541444 2.870864 2.478580 1.334059 7 H 2.191993 1.092494 2.140361 3.493709 3.959377 8 H 3.493714 2.140363 1.092493 2.191991 3.506444 9 H 3.494321 3.959939 3.507081 2.196000 1.092948 10 H 2.196000 3.507084 3.959945 3.494324 2.137753 11 O 4.130045 3.572845 2.372491 1.210580 2.372829 12 O 1.210580 2.372491 3.572849 4.130046 3.571282 13 C 3.930719 3.023915 3.023889 3.930652 4.692754 14 C 4.083972 3.303557 2.784889 3.127196 3.976950 15 C 3.625578 3.363652 3.056926 2.973550 3.311207 16 C 2.973587 3.056854 3.363371 3.625117 3.595445 17 C 3.126966 2.784624 3.303210 4.083533 4.354857 18 H 3.928780 2.715044 2.715014 3.928718 4.861794 19 H 4.972257 4.098308 4.098335 4.972282 5.749102 20 H 4.886983 3.951972 3.123289 3.327567 4.427362 21 H 4.124476 4.066545 3.606526 3.049480 3.174993 22 H 3.049396 3.606368 4.066171 4.123860 3.687756 23 H 3.327008 3.122790 3.951496 4.886420 5.044606 6 7 8 9 10 6 C 0.000000 7 H 3.506444 0.000000 8 H 3.959383 2.534774 0.000000 9 H 2.137753 5.049842 4.368913 0.000000 10 H 1.092948 4.368916 5.049847 2.530213 0.000000 11 O 3.571282 4.503873 2.597972 2.599201 4.501880 12 O 2.372830 2.597969 4.503876 4.501881 2.599204 13 C 4.692769 2.996709 2.996654 5.578642 5.578663 14 C 4.355266 3.728309 2.812628 4.665950 5.267790 15 C 3.595816 4.011523 3.515267 3.891561 4.344263 16 C 3.311016 3.515343 4.011235 4.343854 3.891438 17 C 3.976601 2.812517 3.728007 5.267379 4.665637 18 H 4.861811 2.437547 2.437478 5.822894 5.822919 19 H 5.749080 3.932964 3.933012 6.589139 6.589100 20 H 5.045212 4.378655 2.837655 4.998331 6.006957 21 H 3.688359 4.863660 4.118305 3.454482 4.314627 22 H 3.174584 4.118339 4.863305 4.313959 3.454145 23 H 4.426741 2.837309 4.378282 6.006357 4.997720 11 12 13 14 15 11 O 0.000000 12 O 5.339898 0.000000 13 C 4.501581 4.501711 0.000000 14 C 3.424463 4.934072 1.515903 0.000000 15 C 3.441971 4.440327 2.346881 1.355475 0.000000 16 C 4.439754 3.442258 2.346882 2.305960 1.473026 17 C 4.933595 3.424419 1.515904 2.362577 2.305961 18 H 4.507351 4.507464 1.100518 2.206354 3.176615 19 H 5.429092 5.429076 1.110287 2.166844 3.042997 20 H 3.252372 5.831391 2.273502 1.073913 2.192732 21 H 3.298349 4.998320 3.398205 2.188075 1.075437 22 H 4.997592 3.298606 3.398205 3.320524 2.246326 23 H 5.830838 3.251950 2.273504 3.393755 3.357087 16 17 18 19 20 16 C 0.000000 17 C 1.355476 0.000000 18 H 3.176618 2.206360 0.000000 19 H 3.042996 2.166842 1.765196 0.000000 20 H 3.357085 3.393754 2.671668 2.689855 0.000000 21 H 2.246327 3.320526 4.188201 4.033336 2.687655 22 H 1.075436 2.188076 4.188206 4.033335 4.336664 23 H 2.192733 1.073914 2.671680 2.689849 4.386853 21 22 23 21 H 0.000000 22 H 2.640427 0.000000 23 H 4.336667 2.687659 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0335158 0.9416192 0.6468648 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0991059580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000173 0.000000 0.000095 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115566390120E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.10D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001691869 0.000104430 -0.001117480 2 6 -0.004275327 0.000005147 -0.003447346 3 6 -0.004274905 0.000007025 -0.003446644 4 6 -0.001691879 -0.000099401 -0.001116662 5 6 -0.000348740 0.000001306 0.000285600 6 6 -0.000349546 0.000000040 0.000284429 7 1 -0.000454311 -0.000002144 -0.000361145 8 1 -0.000454269 0.000003445 -0.000361063 9 1 0.000089029 -0.000000348 0.000117772 10 1 0.000088865 0.000000101 0.000117582 11 8 -0.000091552 -0.000317899 0.000335638 12 8 -0.000089533 0.000318776 0.000336349 13 6 0.002804771 -0.000004158 0.001794751 14 6 0.003510899 0.000025709 0.002281962 15 6 0.001321395 0.000037003 0.000674835 16 6 0.001323130 -0.000041161 0.000676008 17 6 0.003513513 -0.000036267 0.002283756 18 1 -0.000011033 -0.000000067 0.000219528 19 1 0.000217500 -0.000000222 -0.000071118 20 1 0.000411222 -0.000004784 0.000266207 21 1 0.000020370 -0.000003871 -0.000009809 22 1 0.000020664 0.000003772 -0.000009609 23 1 0.000411607 0.000003569 0.000266458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275327 RMS 0.001325911 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 = 0.000000321 at pt 68 Maximum DWI gradient std dev = 0.003189596 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 4.79087 # 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 -1.105939 -1.457995 -0.334650 2 6 0 -0.293174 -0.667787 -1.312180 3 6 0 -0.291285 0.668310 -1.312266 4 6 0 -1.101791 1.460933 -0.334819 5 6 0 -1.976613 0.669768 0.590835 6 6 0 -1.978497 -0.664242 0.590924 7 1 0 0.291801 -1.268070 -2.012865 8 1 0 0.295389 1.266848 -2.013023 9 1 0 -2.603417 1.269001 1.256097 10 1 0 -2.606987 -1.261615 1.256269 11 8 0 -1.067675 2.670533 -0.303600 12 8 0 -1.075285 -2.667685 -0.303321 13 6 0 2.561271 -0.003657 -0.446631 14 6 0 1.971140 1.178727 0.295796 15 6 0 1.251723 0.735198 1.355103 16 6 0 1.249460 -0.738144 1.355243 17 6 0 1.967509 -1.184083 0.296019 18 1 0 2.345389 -0.003423 -1.526131 19 1 0 3.667277 -0.005350 -0.354807 20 1 0 2.156030 2.190537 -0.012785 21 1 0 0.741971 1.319543 2.100211 22 1 0 0.737917 -1.320776 2.100464 23 1 0 2.149295 -2.196514 -0.012368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496857 0.000000 3 C 2.478017 1.336099 0.000000 4 C 2.918932 2.478013 1.496855 0.000000 5 C 2.478300 2.871321 2.542071 1.499364 0.000000 6 C 1.499363 2.542072 2.871326 2.478303 1.334011 7 H 2.192294 1.092472 2.140186 3.493622 3.959819 8 H 3.493626 2.140187 1.092471 2.192293 3.506932 9 H 3.494200 3.960357 3.507603 2.196073 1.092950 10 H 2.196072 3.507605 3.960361 3.494202 2.137852 11 O 4.128823 3.572320 2.372569 1.210483 2.372603 12 O 1.210484 2.372569 3.572323 4.128824 3.570784 13 C 3.946653 3.055831 3.055804 3.946587 4.703428 14 C 4.100998 3.335015 2.822225 3.149639 3.991346 15 C 3.636472 3.386661 3.082240 2.986897 3.318213 16 C 2.986942 3.082177 3.386386 3.636019 3.601955 17 C 3.149421 2.821977 3.334680 4.100570 4.368041 18 H 3.930277 2.729317 2.729288 3.930218 4.859469 19 H 4.989406 4.128022 4.128045 4.989429 5.762250 20 H 4.904674 3.982091 3.161515 3.354016 4.444754 21 H 4.130138 4.082330 3.624461 3.057584 3.176653 22 H 3.057517 3.624318 4.081966 4.129533 3.689162 23 H 3.353479 3.161040 3.981631 4.904127 5.059896 6 7 8 9 10 6 C 0.000000 7 H 3.506933 0.000000 8 H 3.959824 2.534920 0.000000 9 H 2.137852 5.050261 4.369237 0.000000 10 H 1.092949 4.369239 5.050265 2.530619 0.000000 11 O 3.570784 4.503594 2.598153 2.599125 4.501607 12 O 2.372604 2.598151 4.503596 4.501608 2.599128 13 C 4.703444 3.033534 3.033478 5.585065 5.585089 14 C 4.368440 3.759909 2.854217 4.675137 5.276081 15 C 3.602321 4.034568 3.541398 3.893180 4.345880 16 C 3.318034 3.541481 4.034286 4.345472 3.893071 17 C 3.991011 2.854120 3.759618 5.275675 4.674838 18 H 4.859485 2.460380 2.460316 5.818122 5.818147 19 H 5.762231 3.967047 3.967090 6.598530 6.598497 20 H 5.060488 4.408813 2.883772 5.011151 6.017822 21 H 3.689756 4.880142 4.137742 3.450610 4.311628 22 H 3.176264 4.137786 4.879796 4.310965 3.450297 23 H 4.444152 2.883450 4.408454 6.017232 5.010558 11 12 13 14 15 11 O 0.000000 12 O 5.338224 0.000000 13 C 4.510100 4.510225 0.000000 14 C 3.437900 4.943131 1.515746 0.000000 15 C 3.446218 4.443529 2.346715 1.355142 0.000000 16 C 4.442967 3.446506 2.346715 2.306002 1.473344 17 C 4.942666 3.437860 1.515747 2.362813 2.306003 18 H 4.504845 4.504950 1.100875 2.203851 3.169097 19 H 5.439002 5.438987 1.109813 2.168457 3.050755 20 H 3.272192 5.841929 2.273088 1.073855 2.192465 21 H 3.298227 4.997737 3.398105 2.187829 1.075403 22 H 4.997023 3.298492 3.398105 3.320419 2.246462 23 H 5.841392 3.271784 2.273089 3.393960 3.357164 16 17 18 19 20 16 C 0.000000 17 C 1.355143 0.000000 18 H 3.169100 2.203856 0.000000 19 H 3.050754 2.168455 1.766180 0.000000 20 H 3.357163 3.393959 2.671990 2.687520 0.000000 21 H 2.246463 3.320421 4.179897 4.042260 2.687554 22 H 1.075403 2.187831 4.179902 4.042258 4.336610 23 H 2.192466 1.073856 2.672000 2.687515 4.387056 21 22 23 21 H 0.000000 22 H 2.640323 0.000000 23 H 4.336613 2.687557 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0318509 0.9337506 0.6440632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5243211457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000163 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106156876422E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=3.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.82D-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 -0.001454936 0.000086369 -0.000956424 2 6 -0.003764733 -0.000005127 -0.002975316 3 6 -0.003764399 0.000015863 -0.002974808 4 6 -0.001454967 -0.000082053 -0.000955831 5 6 -0.000311497 0.000001140 0.000224410 6 6 -0.000312163 0.000000028 0.000223499 7 1 -0.000418306 0.000000033 -0.000323756 8 1 -0.000418276 0.000001163 -0.000323692 9 1 0.000072923 -0.000000642 0.000095031 10 1 0.000072788 0.000000439 0.000094883 11 8 -0.000133066 -0.000284174 0.000226488 12 8 -0.000131254 0.000285096 0.000227077 13 6 0.002514024 -0.000003714 0.001611440 14 6 0.003008964 0.000018840 0.001953777 15 6 0.001256605 0.000026175 0.000646823 16 6 0.001258027 -0.000030125 0.000647773 17 6 0.003011147 -0.000027860 0.001955268 18 1 0.000019842 -0.000000099 0.000190612 19 1 0.000194815 -0.000000205 -0.000034340 20 1 0.000345176 -0.000004674 0.000224738 21 1 0.000031771 -0.000003360 -0.000001387 22 1 0.000032009 0.000003229 -0.000001224 23 1 0.000345506 0.000003660 0.000224956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764733 RMS 0.001157230 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 = 0.000000302 at pt 45 Maximum DWI gradient std dev = 0.003165813 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 5.09035 # 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 -1.112487 -1.457544 -0.338848 2 6 0 -0.310153 -0.667611 -1.325600 3 6 0 -0.308262 0.668182 -1.325683 4 6 0 -1.108340 1.460501 -0.339015 5 6 0 -1.978035 0.669747 0.591801 6 6 0 -1.979922 -0.664216 0.591886 7 1 0 0.269497 -1.268082 -2.030512 8 1 0 0.273087 1.266924 -2.030667 9 1 0 -2.599991 1.269186 1.261418 10 1 0 -2.603568 -1.261808 1.261581 11 8 0 -1.068209 2.669691 -0.302951 12 8 0 -1.075814 -2.666840 -0.302671 13 6 0 2.572618 -0.003673 -0.439229 14 6 0 1.984625 1.178808 0.304466 15 6 0 1.257573 0.735322 1.358195 16 6 0 1.255316 -0.738286 1.358339 17 6 0 1.981003 -1.184204 0.304695 18 1 0 2.346761 -0.003428 -1.517039 19 1 0 3.678849 -0.005363 -0.355792 20 1 0 2.174195 2.190581 -0.001200 21 1 0 0.743851 1.319491 2.100662 22 1 0 0.739809 -1.320731 2.100923 23 1 0 2.167476 -2.196613 -0.000772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497135 0.000000 3 C 2.477767 1.335795 0.000000 4 C 2.918048 2.477764 1.497133 0.000000 5 C 2.478033 2.871721 2.542615 1.499361 0.000000 6 C 1.499359 2.542615 2.871725 2.478035 1.333964 7 H 2.192602 1.092456 2.140025 3.493532 3.960190 8 H 3.493535 2.140026 1.092456 2.192601 3.507351 9 H 3.494077 3.960707 3.508036 2.196135 1.092951 10 H 2.196135 3.508038 3.960711 3.494079 2.137943 11 O 4.127628 3.571840 2.372665 1.210393 2.372371 12 O 1.210393 2.372665 3.571843 4.127629 3.570279 13 C 3.962804 3.088176 3.088149 3.962739 4.714336 14 C 4.117804 3.366361 2.859276 3.171727 4.005544 15 C 3.647711 3.410093 3.107982 3.000658 3.325781 16 C 3.000711 3.107928 3.409825 3.647266 3.608974 17 C 3.171521 2.859043 3.366038 4.117387 4.381044 18 H 3.933062 2.745356 2.745328 3.933008 4.858419 19 H 5.006598 4.158273 4.158294 5.006617 5.775296 20 H 4.921900 4.011892 3.199148 3.379670 4.461569 21 H 4.136318 4.098630 3.642936 3.066353 3.179228 22 H 3.066301 3.642807 4.098275 4.135723 3.691359 23 H 3.379154 3.198697 4.011449 4.921368 5.074685 6 7 8 9 10 6 C 0.000000 7 H 3.507351 0.000000 8 H 3.960194 2.535008 0.000000 9 H 2.137943 5.050593 4.369485 0.000000 10 H 1.092951 4.369487 5.050596 2.530997 0.000000 11 O 3.570278 4.503330 2.598429 2.599042 4.501308 12 O 2.372371 2.598426 4.503332 4.501309 2.599044 13 C 4.714354 3.071689 3.071634 5.591802 5.591829 14 C 4.381436 3.792237 2.896545 4.684296 5.284334 15 C 3.609336 4.058726 3.568781 3.895532 4.348134 16 C 3.325612 3.568870 4.058449 4.347727 3.895436 17 C 4.005221 2.896460 3.791956 5.283933 4.684009 18 H 4.858435 2.485564 2.485505 5.814613 5.814637 19 H 5.775281 4.002852 4.002891 6.607849 6.607822 20 H 5.075264 4.439406 2.930203 5.023547 6.028318 21 H 3.691942 4.897667 4.158396 3.447918 4.309568 22 H 3.178858 4.158451 4.897328 4.308910 3.447628 23 H 4.460986 2.929904 4.439062 6.027738 5.022973 11 12 13 14 15 11 O 0.000000 12 O 5.336536 0.000000 13 C 4.518968 4.519088 0.000000 14 C 3.451301 4.952162 1.515613 0.000000 15 C 3.451152 4.447232 2.346527 1.354854 0.000000 16 C 4.446680 3.451440 2.346528 2.306034 1.473610 17 C 4.951711 3.451265 1.515614 2.363016 2.306034 18 H 4.503509 4.503606 1.101220 2.201524 3.162128 19 H 5.449153 5.449138 1.109375 2.169931 3.057605 20 H 3.291471 5.852177 2.272743 1.073803 2.192243 21 H 3.299084 4.997801 3.397969 2.187608 1.075370 22 H 4.997100 3.299357 3.397970 3.320319 2.246570 23 H 5.851656 3.291077 2.272744 3.394123 3.357224 16 17 18 19 20 16 C 0.000000 17 C 1.354855 0.000000 18 H 3.162130 2.201528 0.000000 19 H 3.057603 2.169929 1.767189 0.000000 20 H 3.357223 3.394123 2.672306 2.685496 0.000000 21 H 2.246572 3.320321 4.172192 4.050138 2.687471 22 H 1.075369 2.187609 4.172196 4.050135 4.336553 23 H 2.192244 1.073803 2.672315 2.685491 4.387199 21 22 23 21 H 0.000000 22 H 2.640225 0.000000 23 H 4.336556 2.687475 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0302013 0.9258521 0.6412066 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9467105057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000155 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.979472887070E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.47D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.78D-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 -0.001250400 0.000070698 -0.000820302 2 6 -0.003304750 -0.000012585 -0.002558367 3 6 -0.003304465 0.000022023 -0.002557991 4 6 -0.001250458 -0.000066993 -0.000819874 5 6 -0.000275678 0.000001285 0.000176038 6 6 -0.000276208 -0.000000274 0.000175350 7 1 -0.000381214 0.000001972 -0.000285681 8 1 -0.000381191 -0.000000883 -0.000285630 9 1 0.000059904 -0.000000879 0.000076711 10 1 0.000059798 0.000000713 0.000076600 11 8 -0.000157580 -0.000250804 0.000131438 12 8 -0.000155969 0.000251728 0.000131927 13 6 0.002230662 -0.000003288 0.001432873 14 6 0.002572918 0.000014013 0.001670794 15 6 0.001183421 0.000018270 0.000618898 16 6 0.001184592 -0.000021986 0.000619673 17 6 0.002574736 -0.000021708 0.001672035 18 1 0.000040637 -0.000000118 0.000163933 19 1 0.000173270 -0.000000188 -0.000008538 20 1 0.000288762 -0.000004263 0.000189022 21 1 0.000039988 -0.000002880 0.000005876 22 1 0.000040179 0.000002727 0.000006008 23 1 0.000289045 0.000003420 0.000189209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304750 RMS 0.001007557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000279 at pt 45 Maximum DWI gradient std dev = 0.003227137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 5.38984 # 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 -1.118971 -1.457118 -0.342975 2 6 0 -0.327247 -0.667455 -1.338846 3 6 0 -0.325355 0.668075 -1.338928 4 6 0 -1.114824 1.460096 -0.343140 5 6 0 -1.979477 0.669727 0.592679 6 6 0 -1.981366 -0.664191 0.592760 7 1 0 0.246412 -1.268070 -2.048507 8 1 0 0.250003 1.266978 -2.048659 9 1 0 -2.596780 1.269355 1.266420 10 1 0 -2.600363 -1.261986 1.266577 11 8 0 -1.068897 2.668850 -0.302569 12 8 0 -1.076495 -2.665996 -0.302287 13 6 0 2.584142 -0.003690 -0.431705 14 6 0 1.997862 1.178876 0.312979 15 6 0 1.263879 0.735424 1.361584 16 6 0 1.261628 -0.738408 1.361732 17 6 0 1.994250 -1.184311 0.313215 18 1 0 2.349433 -0.003436 -1.507960 19 1 0 3.690497 -0.005376 -0.355551 20 1 0 2.191641 2.190602 0.009979 21 1 0 0.746491 1.319441 2.101573 22 1 0 0.742461 -1.320691 2.101841 23 1 0 2.184939 -2.196685 0.010418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497383 0.000000 3 C 2.477538 1.335532 0.000000 4 C 2.917217 2.477536 1.497382 0.000000 5 C 2.477779 2.872057 2.543074 1.499354 0.000000 6 C 1.499353 2.543074 2.872059 2.477781 1.333920 7 H 2.192908 1.092447 2.139878 3.493441 3.960492 8 H 3.493443 2.139879 1.092446 2.192907 3.507699 9 H 3.493957 3.960989 3.508383 2.196192 1.092953 10 H 2.196192 3.508384 3.960992 3.493958 2.138026 11 O 4.126470 3.571393 2.372761 1.210307 2.372155 12 O 1.210307 2.372761 3.571395 4.126472 3.569788 13 C 3.979117 3.120845 3.120817 3.979053 4.725406 14 C 4.134416 3.397587 2.896041 3.193493 4.019538 15 C 3.659336 3.433959 3.134161 3.014873 3.333899 16 C 3.014933 3.134116 3.433697 3.658898 3.616496 17 C 3.193298 2.895823 3.397276 4.134010 4.393867 18 H 3.937030 2.762993 2.762968 3.936979 4.858527 19 H 5.023813 4.188971 4.188990 5.023831 5.788221 20 H 4.938683 4.041363 3.236187 3.404563 4.477815 21 H 4.143072 4.115477 3.661991 3.075858 3.182733 22 H 3.075820 3.661874 4.115132 4.142489 3.694358 23 H 3.404066 3.235759 4.040936 4.938167 5.088979 6 7 8 9 10 6 C 0.000000 7 H 3.507699 0.000000 8 H 3.960494 2.535050 0.000000 9 H 2.138026 5.050842 4.369660 0.000000 10 H 1.092953 4.369661 5.050845 2.531344 0.000000 11 O 3.569787 4.503074 2.598764 2.598989 4.501009 12 O 2.372155 2.598762 4.503076 4.501010 2.598990 13 C 4.725425 3.110898 3.110843 5.598770 5.598800 14 C 4.394250 3.825146 2.939407 4.693397 5.292526 15 C 3.616853 4.083864 3.597256 3.898567 4.350982 16 C 3.333741 3.597351 4.083593 4.350576 3.898482 17 C 4.019228 2.939334 3.824875 5.292130 4.693123 18 H 4.858543 2.512805 2.512750 5.812246 5.812270 19 H 5.788209 4.040077 4.040111 6.617068 6.617046 20 H 5.089545 4.470312 2.976749 5.035506 6.038436 21 H 3.694931 4.916142 4.180153 3.446368 4.308413 22 H 3.182381 4.180217 4.915811 4.307761 3.446097 23 H 4.477249 2.976472 4.469982 6.037866 5.034950 11 12 13 14 15 11 O 0.000000 12 O 5.334851 0.000000 13 C 4.528116 4.528232 0.000000 14 C 3.464669 4.961176 1.515500 0.000000 15 C 3.456788 4.451457 2.346331 1.354605 0.000000 16 C 4.450916 3.457076 2.346331 2.306058 1.473834 17 C 4.960737 3.464637 1.515501 2.363190 2.306058 18 H 4.503227 4.503316 1.101551 2.199383 3.155729 19 H 5.459498 5.459483 1.108975 2.171266 3.063628 20 H 3.310214 5.862147 2.272456 1.073755 2.192059 21 H 3.300975 4.998553 3.397812 2.187408 1.075337 22 H 4.997864 3.301254 3.397813 3.320225 2.246657 23 H 5.861642 3.309833 2.272457 3.394254 3.357271 16 17 18 19 20 16 C 0.000000 17 C 1.354605 0.000000 18 H 3.155731 2.199386 0.000000 19 H 3.063626 2.171265 1.768192 0.000000 20 H 3.357270 3.394253 2.672609 2.683747 0.000000 21 H 2.246658 3.320226 4.165111 4.057064 2.687405 22 H 1.075336 2.187409 4.165115 4.057061 4.336495 23 H 2.192060 1.073755 2.672615 2.683743 4.387292 21 22 23 21 H 0.000000 22 H 2.640136 0.000000 23 H 4.336497 2.687408 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0285613 0.9179354 0.6382992 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3667760821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000149 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908034573774E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=5.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.35D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074764 0.000057391 -0.000706171 2 6 -0.002890860 -0.000017901 -0.002191895 3 6 -0.002890612 0.000026165 -0.002191611 4 6 -0.001074844 -0.000054210 -0.000705868 5 6 -0.000240849 0.000001595 0.000138275 6 6 -0.000241239 -0.000000722 0.000137781 7 1 -0.000343969 0.000003608 -0.000248357 8 1 -0.000343951 -0.000002625 -0.000248315 9 1 0.000049786 -0.000001091 0.000062140 10 1 0.000049707 0.000000954 0.000062061 11 8 -0.000170117 -0.000219453 0.000051424 12 8 -0.000168697 0.000220355 0.000051832 13 6 0.001959988 -0.000002884 0.001262357 14 6 0.002194915 0.000010534 0.001427150 15 6 0.001104368 0.000012469 0.000590365 16 6 0.001105326 -0.000015932 0.000590995 17 6 0.002196436 -0.000017088 0.001428188 18 1 0.000053365 -0.000000129 0.000139905 19 1 0.000152850 -0.000000168 0.000008548 20 1 0.000240883 -0.000003712 0.000158508 21 1 0.000045500 -0.000002426 0.000011957 22 1 0.000045654 0.000002260 0.000012064 23 1 0.000241123 0.000003013 0.000158668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890860 RMS 0.000875029 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 = 0.000000255 at pt 45 Maximum DWI gradient std dev = 0.003410800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 5.68932 # 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 -1.125412 -1.456720 -0.347058 2 6 0 -0.344441 -0.667317 -1.351913 3 6 0 -0.342549 0.667986 -1.351994 4 6 0 -1.121266 1.459717 -0.347221 5 6 0 -1.980921 0.669710 0.593482 6 6 0 -1.982812 -0.664169 0.593561 7 1 0 0.222697 -1.268040 -2.066696 8 1 0 0.226290 1.267015 -2.066847 9 1 0 -2.593723 1.269510 1.271170 10 1 0 -2.597311 -1.262149 1.271321 11 8 0 -1.069728 2.668017 -0.302476 12 8 0 -1.077321 -2.665159 -0.302192 13 6 0 2.595766 -0.003707 -0.424101 14 6 0 2.010861 1.178932 0.321354 15 6 0 1.270636 0.735508 1.365294 16 6 0 1.268391 -0.738513 1.365446 17 6 0 2.007258 -1.184406 0.321596 18 1 0 2.353233 -0.003445 -1.498943 19 1 0 3.702175 -0.005389 -0.354262 20 1 0 2.208398 2.190605 0.020769 21 1 0 0.749899 1.319394 2.102985 22 1 0 0.745879 -1.320656 2.103260 23 1 0 2.201712 -2.196738 0.021218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497601 0.000000 3 C 2.477326 1.335304 0.000000 4 C 2.916440 2.477324 1.497600 0.000000 5 C 2.477543 2.872329 2.543451 1.499346 0.000000 6 C 1.499345 2.543451 2.872331 2.477544 1.333881 7 H 2.193207 1.092442 2.139743 3.493350 3.960727 8 H 3.493352 2.139744 1.092442 2.193206 3.507977 9 H 3.493842 3.961204 3.508647 2.196246 1.092954 10 H 2.196246 3.508648 3.961206 3.493843 2.138103 11 O 4.125354 3.570968 2.372847 1.210227 2.371971 12 O 1.210227 2.372846 3.570970 4.125355 3.569324 13 C 3.995541 3.153733 3.153705 3.995479 4.736564 14 C 4.150861 3.428689 2.932524 3.214973 4.033321 15 C 3.671384 3.458267 3.160788 3.029585 3.342551 16 C 3.029651 3.160750 3.458012 3.670954 3.624507 17 C 3.214789 2.932320 3.428389 4.150466 4.406500 18 H 3.942058 2.782048 2.782024 3.942011 4.859658 19 H 5.041032 4.220018 4.220034 5.041048 5.800996 20 H 4.955054 4.070498 3.272640 3.428743 4.493497 21 H 4.150459 4.132908 3.681665 3.086173 3.187172 22 H 3.086147 3.681559 4.132572 4.149887 3.698165 23 H 3.428266 3.272234 4.070088 4.954553 5.102786 6 7 8 9 10 6 C 0.000000 7 H 3.507977 0.000000 8 H 3.960729 2.535058 0.000000 9 H 2.138103 5.051014 4.369764 0.000000 10 H 1.092954 4.369765 5.051016 2.531662 0.000000 11 O 3.569324 4.502820 2.599129 2.598989 4.500728 12 O 2.371971 2.599127 4.502821 4.500729 2.598990 13 C 4.736584 3.150891 3.150836 5.605874 5.605906 14 C 4.406874 3.858496 2.982609 4.702398 5.300619 15 C 3.624858 4.109859 3.626672 3.902216 4.354364 16 C 3.342402 3.626772 4.109593 4.353960 3.902141 17 C 4.033022 2.982548 3.858234 5.300228 4.702135 18 H 4.859673 2.541796 2.541746 5.810879 5.810903 19 H 5.800986 4.078417 4.078447 6.626139 6.626122 20 H 5.103339 4.501415 3.023228 5.047007 6.048159 21 H 3.698729 4.935484 4.202905 3.445898 4.308114 22 H 3.186836 4.202978 4.935160 4.307467 3.445645 23 H 4.492948 3.022973 4.501099 6.047599 5.046467 11 12 13 14 15 11 O 0.000000 12 O 5.333181 0.000000 13 C 4.537483 4.537593 0.000000 14 C 3.478012 4.970182 1.515406 0.000000 15 C 3.463142 4.456225 2.346134 1.354388 0.000000 16 C 4.455695 3.463429 2.346134 2.306076 1.474023 17 C 4.969756 3.477982 1.515406 2.363341 2.306076 18 H 4.503877 4.503957 1.101866 2.197434 3.149908 19 H 5.469994 5.469978 1.108612 2.172468 3.068905 20 H 3.328441 5.871855 2.272217 1.073710 2.191906 21 H 3.303948 5.000027 3.397645 2.187227 1.075304 22 H 4.999351 3.304232 3.397645 3.320136 2.246725 23 H 5.871366 3.328072 2.272218 3.394356 3.357307 16 17 18 19 20 16 C 0.000000 17 C 1.354388 0.000000 18 H 3.149910 2.197437 0.000000 19 H 3.068904 2.172466 1.769164 0.000000 20 H 3.357306 3.394356 2.672893 2.682239 0.000000 21 H 2.246727 3.320138 4.158662 4.063132 2.687350 22 H 1.075304 2.187228 4.158666 4.063130 4.336436 23 H 2.191907 1.073711 2.672898 2.682235 4.387348 21 22 23 21 H 0.000000 22 H 2.640053 0.000000 23 H 4.336439 2.687353 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0269262 0.9100114 0.6353456 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7850514418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000147 0.000000 0.000088 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.846048942287E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.42D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.07D-07 Max=8.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.33D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923691 0.000046348 -0.000610363 2 6 -0.002518838 -0.000021568 -0.001871118 3 6 -0.002518621 0.000028779 -0.001870905 4 6 -0.000923792 -0.000043621 -0.000610137 5 6 -0.000206818 0.000001954 0.000109136 6 6 -0.000207097 -0.000001209 0.000108793 7 1 -0.000307452 0.000004903 -0.000212940 8 1 -0.000307443 -0.000004025 -0.000212907 9 1 0.000042135 -0.000001291 0.000050574 10 1 0.000042083 0.000001176 0.000050520 11 8 -0.000175105 -0.000190967 -0.000013797 12 8 -0.000173860 0.000191834 -0.000013453 13 6 0.001705992 -0.000002510 0.001102434 14 6 0.001867496 0.000007994 0.001217321 15 6 0.001021658 0.000008211 0.000560701 16 6 0.001022450 -0.000011409 0.000561219 17 6 0.001868764 -0.000013568 0.001218188 18 1 0.000059910 -0.000000131 0.000118652 19 1 0.000133648 -0.000000149 0.000019026 20 1 0.000200381 -0.000003117 0.000132549 21 1 0.000048747 -0.000002003 0.000016870 22 1 0.000048871 0.000001830 0.000016956 23 1 0.000200583 0.000002538 0.000132684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518838 RMS 0.000757817 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.003735349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29949 NET REACTION COORDINATE UP TO THIS POINT = 5.98880 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131830 -1.456348 -0.351123 2 6 0 -0.361718 -0.667192 -1.364800 3 6 0 -0.359825 0.667911 -1.364878 4 6 0 -1.127685 1.459364 -0.351285 5 6 0 -1.982346 0.669696 0.594227 6 6 0 -1.984239 -0.664150 0.594305 7 1 0 0.198496 -1.267998 -2.084953 8 1 0 0.202090 1.267042 -2.085101 9 1 0 -2.590747 1.269651 1.275734 10 1 0 -2.594339 -1.262297 1.275881 11 8 0 -1.070703 2.667195 -0.302691 12 8 0 -1.078290 -2.664332 -0.302405 13 6 0 2.607422 -0.003725 -0.416458 14 6 0 2.023627 1.178978 0.329609 15 6 0 1.277840 0.735577 1.369347 16 6 0 1.275600 -0.738604 1.369503 17 6 0 2.020033 -1.184490 0.329856 18 1 0 2.357994 -0.003456 -1.490024 19 1 0 3.713835 -0.005402 -0.352093 20 1 0 2.224494 2.190594 0.031191 21 1 0 0.754079 1.319349 2.104938 22 1 0 0.750069 -1.320625 2.105219 23 1 0 2.217823 -2.196775 0.031651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497792 0.000000 3 C 2.477129 1.335105 0.000000 4 C 2.915715 2.477127 1.497791 0.000000 5 C 2.477323 2.872541 2.543752 1.499338 0.000000 6 C 1.499337 2.543752 2.872543 2.477324 1.333848 7 H 2.193493 1.092441 2.139620 3.493260 3.960901 8 H 3.493262 2.139621 1.092441 2.193493 3.508188 9 H 3.493733 3.961357 3.508837 2.196299 1.092954 10 H 2.196299 3.508838 3.961359 3.493734 2.138173 11 O 4.124281 3.570557 2.372915 1.210151 2.371826 12 O 1.210151 2.372915 3.570558 4.124281 3.568895 13 C 4.012030 3.186743 3.186714 4.011969 4.747731 14 C 4.167163 3.459658 2.968724 3.236202 4.046877 15 C 3.683892 3.483026 3.187870 3.044831 3.351711 16 C 3.044902 3.187839 3.482778 3.683470 3.632984 17 C 3.236028 2.968533 3.459370 4.166778 4.418929 18 H 3.948019 2.802331 2.802308 3.947977 4.861665 19 H 5.058232 4.251314 4.251328 5.058246 5.813584 20 H 4.971041 4.099295 3.308515 3.452258 4.508618 21 H 4.158531 4.150955 3.701997 3.097365 3.192541 22 H 3.097351 3.701902 4.150629 4.157969 3.702779 23 H 3.451800 3.308131 4.098901 4.970555 5.116109 6 7 8 9 10 6 C 0.000000 7 H 3.508188 0.000000 8 H 3.960903 2.535042 0.000000 9 H 2.138173 5.051115 4.369801 0.000000 10 H 1.092954 4.369802 5.051116 2.531951 0.000000 11 O 3.568895 4.502563 2.599503 2.599056 4.500474 12 O 2.371826 2.599502 4.502564 4.500475 2.599056 13 C 4.747752 3.191424 3.191369 5.613016 5.613050 14 C 4.419296 3.892159 3.025984 4.711244 5.308565 15 C 3.633330 4.136603 3.656899 3.906400 4.358211 16 C 3.351570 3.657004 4.136343 4.357811 3.906334 17 C 4.046588 3.025934 3.891908 5.308180 4.710991 18 H 4.861679 2.572244 2.572198 5.810357 5.810379 19 H 5.813575 4.117592 4.117618 6.635008 6.634993 20 H 5.116648 4.532614 3.069488 5.058020 6.057463 21 H 3.703332 4.955626 4.226565 3.446434 4.308612 22 H 3.192219 4.226647 4.955309 4.307972 3.446196 23 H 4.508086 3.069254 4.532311 6.056913 5.057496 11 12 13 14 15 11 O 0.000000 12 O 5.331533 0.000000 13 C 4.547016 4.547121 0.000000 14 C 3.491343 4.979193 1.515327 0.000000 15 C 3.470233 4.461556 2.345944 1.354200 0.000000 16 C 4.461036 3.470519 2.345944 2.306089 1.474183 17 C 4.978779 3.491316 1.515328 2.363471 2.306089 18 H 4.505340 4.505413 1.102161 2.195680 3.144662 19 H 5.480604 5.480587 1.108285 2.173540 3.073512 20 H 3.346184 5.881324 2.272016 1.073670 2.191778 21 H 3.308050 5.002259 3.397475 2.187064 1.075272 22 H 5.001595 3.308338 3.397475 3.320053 2.246779 23 H 5.880850 3.345828 2.272016 3.394436 3.357333 16 17 18 19 20 16 C 0.000000 17 C 1.354201 0.000000 18 H 3.144664 2.195683 0.000000 19 H 3.073511 2.173539 1.770083 0.000000 20 H 3.357332 3.394436 2.673157 2.680940 0.000000 21 H 2.246780 3.320055 4.152843 4.068429 2.687306 22 H 1.075271 2.187065 4.152845 4.068427 4.336378 23 H 2.191779 1.073670 2.673161 2.680937 4.387373 21 22 23 21 H 0.000000 22 H 2.639977 0.000000 23 H 4.336380 2.687308 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0252920 0.9020901 0.6323509 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2020756239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000147 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792439327080E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.07D-07 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.32D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.61D-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 -0.000792989 0.000037453 -0.000529250 2 6 -0.002184843 -0.000023970 -0.001591243 3 6 -0.002184652 0.000030230 -0.001591079 4 6 -0.000793109 -0.000035105 -0.000529117 5 6 -0.000173623 0.000002298 0.000086915 6 6 -0.000173797 -0.000001671 0.000086690 7 1 -0.000272415 0.000005865 -0.000180216 8 1 -0.000272410 -0.000005084 -0.000180190 9 1 0.000036460 -0.000001486 0.000041335 10 1 0.000036427 0.000001386 0.000041299 11 8 -0.000175876 -0.000165473 -0.000065287 12 8 -0.000174791 0.000166290 -0.000065007 13 6 0.001471346 -0.000002166 0.000954788 14 6 0.001583887 0.000006138 0.001036368 15 6 0.000937137 0.000005088 0.000529586 16 6 0.000937791 -0.000008018 0.000530011 17 6 0.001584941 -0.000010865 0.001037092 18 1 0.000061899 -0.000000126 0.000100096 19 1 0.000115787 -0.000000131 0.000024704 20 1 0.000166159 -0.000002529 0.000110504 21 1 0.000050121 -0.000001613 0.000020655 22 1 0.000050222 0.000001440 0.000020726 23 1 0.000166329 0.000002051 0.000110620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184843 RMS 0.000654211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000207 at pt 45 Maximum DWI gradient std dev = 0.004200470 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29949 NET REACTION COORDINATE UP TO THIS POINT = 6.28829 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138238 -1.456000 -0.355194 2 6 0 -0.379056 -0.667080 -1.377507 3 6 0 -0.377163 0.667849 -1.377584 4 6 0 -1.134094 1.459035 -0.355355 5 6 0 -1.983723 0.669685 0.594932 6 6 0 -1.985617 -0.664134 0.595008 7 1 0 0.173933 -1.267948 -2.103176 8 1 0 0.177529 1.267063 -2.103322 9 1 0 -2.587775 1.269779 1.280175 10 1 0 -2.591370 -1.262432 1.280318 11 8 0 -1.071830 2.666387 -0.303231 12 8 0 -1.079411 -2.663519 -0.302943 13 6 0 2.619044 -0.003742 -0.408805 14 6 0 2.036166 1.179015 0.337760 15 6 0 1.285484 0.735633 1.373765 16 6 0 1.283248 -0.738684 1.373924 17 6 0 2.032580 -1.184564 0.338013 18 1 0 2.363553 -0.003467 -1.481225 19 1 0 3.725432 -0.005415 -0.349198 20 1 0 2.239957 2.190571 0.041265 21 1 0 0.759034 1.319307 2.107465 22 1 0 0.755034 -1.320599 2.107753 23 1 0 2.233302 -2.196798 0.041736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497957 0.000000 3 C 2.476944 1.334930 0.000000 4 C 2.915038 2.476943 1.497957 0.000000 5 C 2.477120 2.872702 2.543985 1.499329 0.000000 6 C 1.499329 2.543985 2.872703 2.477121 1.333820 7 H 2.193763 1.092444 2.139509 3.493172 3.961021 8 H 3.493173 2.139510 1.092444 2.193763 3.508339 9 H 3.493631 3.961456 3.508961 2.196352 1.092954 10 H 2.196352 3.508962 3.961457 3.493632 2.138239 11 O 4.123249 3.570155 2.372963 1.210079 2.371722 12 O 1.210080 2.372963 3.570156 4.123250 3.568502 13 C 4.028535 3.219783 3.219755 4.028476 4.758829 14 C 4.183340 3.490488 3.004639 3.257203 4.060180 15 C 3.696888 3.508246 3.215417 3.060641 3.361345 16 C 3.060717 3.215393 3.508005 3.696474 3.641900 17 C 3.257039 3.004461 3.490210 4.182966 4.431133 18 H 3.954786 2.823657 2.823637 3.954748 4.864398 19 H 5.075383 4.282761 4.282773 5.075396 5.825941 20 H 4.986669 4.127750 3.343820 3.475151 4.523175 21 H 4.167332 4.169654 3.723024 3.109493 3.198825 22 H 3.109488 3.722940 4.169336 4.166782 3.708186 23 H 3.474711 3.343457 4.127372 4.986197 5.128943 6 7 8 9 10 6 C 0.000000 7 H 3.508339 0.000000 8 H 3.961023 2.535013 0.000000 9 H 2.138239 5.051153 4.369778 0.000000 10 H 1.092954 4.369778 5.051154 2.532213 0.000000 11 O 3.568502 4.502302 2.599872 2.599188 4.500250 12 O 2.371722 2.599871 4.502303 4.500250 2.599188 13 C 4.758850 3.232287 3.232232 5.620095 5.620129 14 C 4.431491 3.926030 3.069392 4.719875 5.316312 15 C 3.642239 4.164012 3.687833 3.911036 4.362452 16 C 3.361212 3.687943 4.163757 4.362056 3.910977 17 C 4.059901 3.069353 3.925787 5.315933 4.719631 18 H 4.864411 2.603876 2.603834 5.810519 5.810540 19 H 5.825934 4.157352 4.157375 6.643610 6.643598 20 H 5.129469 4.563819 3.115403 5.068506 6.066318 21 H 3.708729 4.976518 4.251071 3.447897 4.309844 22 H 3.198516 4.251161 4.976208 4.309212 3.447673 23 H 4.522659 3.115190 4.563530 6.065779 5.067997 11 12 13 14 15 11 O 0.000000 12 O 5.329911 0.000000 13 C 4.556675 4.556774 0.000000 14 C 3.504681 4.988225 1.515262 0.000000 15 C 3.478082 4.467472 2.345765 1.354037 0.000000 16 C 4.466962 3.478366 2.345765 2.306098 1.474319 17 C 4.987824 3.504657 1.515262 2.363582 2.306099 18 H 4.507510 4.507574 1.102434 2.194118 3.139979 19 H 5.491299 5.491281 1.107994 2.174489 3.077515 20 H 3.363483 5.890575 2.271845 1.073632 2.191671 21 H 3.313328 5.005282 3.397309 2.186917 1.075240 22 H 5.004631 3.313620 3.397309 3.319976 2.246821 23 H 5.890117 3.363139 2.271845 3.394496 3.357352 16 17 18 19 20 16 C 0.000000 17 C 1.354038 0.000000 18 H 3.139980 2.194120 0.000000 19 H 3.077514 2.174488 1.770933 0.000000 20 H 3.357351 3.394496 2.673398 2.679823 0.000000 21 H 2.246822 3.319977 4.147639 4.073033 2.687269 22 H 1.075240 2.186917 4.147642 4.073030 4.336321 23 H 2.191672 1.073633 2.673402 2.679821 4.387375 21 22 23 21 H 0.000000 22 H 2.639908 0.000000 23 H 4.336323 2.687272 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0236550 0.8941810 0.6293203 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6183846503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000150 0.000000 0.000103 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746245479507E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.06D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.30D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679135 0.000030454 -0.000459785 2 6 -0.001885455 -0.000025398 -0.001347604 3 6 -0.001885298 0.000030806 -0.001347490 4 6 -0.000679266 -0.000028439 -0.000459703 5 6 -0.000141408 0.000002596 0.000070237 6 6 -0.000141512 -0.000002080 0.000070093 7 1 -0.000239403 0.000006536 -0.000150602 8 1 -0.000239403 -0.000005849 -0.000150583 9 1 0.000032312 -0.000001675 0.000033879 10 1 0.000032294 0.000001588 0.000033858 11 8 -0.000174567 -0.000142695 -0.000104623 12 8 -0.000173623 0.000143466 -0.000104391 13 6 0.001257497 -0.000001853 0.000820312 14 6 0.001338168 0.000004791 0.000880068 15 6 0.000852254 0.000002801 0.000496867 16 6 0.000852801 -0.000005463 0.000497221 17 6 0.001339045 -0.000008787 0.000880674 18 1 0.000060663 -0.000000119 0.000084045 19 1 0.000099367 -0.000000114 0.000027032 20 1 0.000137259 -0.000001977 0.000091799 21 1 0.000049964 -0.000001261 0.000023371 22 1 0.000050047 0.000001091 0.000023429 23 1 0.000137401 0.000001582 0.000091896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885455 RMS 0.000562672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 45 Maximum DWI gradient std dev = 0.004800210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29949 NET REACTION COORDINATE UP TO THIS POINT = 6.58778 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144645 -1.455675 -0.359293 2 6 0 -0.396433 -0.666979 -1.390040 3 6 0 -0.394539 0.667797 -1.390116 4 6 0 -1.140503 1.458729 -0.359453 5 6 0 -1.985015 0.669676 0.595617 6 6 0 -1.986910 -0.664121 0.595691 7 1 0 0.149115 -1.267896 -2.121287 8 1 0 0.152712 1.267081 -2.121431 9 1 0 -2.584727 1.269894 1.284552 10 1 0 -2.588324 -1.262556 1.284693 11 8 0 -1.073130 2.665596 -0.304114 12 8 0 -1.080705 -2.662722 -0.303824 13 6 0 2.630576 -0.003759 -0.401171 14 6 0 2.048481 1.179043 0.345823 15 6 0 1.293558 0.735678 1.378564 16 6 0 1.291328 -0.738754 1.378726 17 6 0 2.044903 -1.184630 0.346081 18 1 0 2.369760 -0.003480 -1.472564 19 1 0 3.736922 -0.005428 -0.345712 20 1 0 2.254812 2.190540 0.051012 21 1 0 0.764762 1.319266 2.110597 22 1 0 0.760771 -1.320576 2.110891 23 1 0 2.248172 -2.196811 0.051492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498099 0.000000 3 C 2.476769 1.334777 0.000000 4 C 2.914407 2.476769 1.498099 0.000000 5 C 2.476932 2.872816 2.544161 1.499321 0.000000 6 C 1.499321 2.544161 2.872817 2.476933 1.333798 7 H 2.194015 1.092450 2.139411 3.493087 3.961094 8 H 3.493088 2.139411 1.092450 2.194014 3.508435 9 H 3.493535 3.961508 3.509030 2.196405 1.092953 10 H 2.196404 3.509030 3.961509 3.493536 2.138300 11 O 4.122260 3.569763 2.372991 1.210012 2.371654 12 O 1.210012 2.372991 3.569764 4.122260 3.568144 13 C 4.045010 3.252768 3.252740 4.044953 4.769778 14 C 4.199402 3.521167 3.040263 3.277996 4.073198 15 C 3.710392 3.533932 3.243434 3.077038 3.371410 16 C 3.077117 3.243416 3.533698 3.709987 3.651214 17 C 3.277840 3.040098 3.520900 4.199040 4.443080 18 H 3.962232 2.845850 2.845831 3.962198 4.867708 19 H 5.092455 4.314266 4.314276 5.092467 5.838016 20 H 5.001953 4.155856 3.378558 3.497455 4.537153 21 H 4.176899 4.189033 3.744781 3.122601 3.205996 22 H 3.122606 3.744706 4.188725 4.176360 3.714364 23 H 3.497032 3.378215 4.155494 5.001497 5.141274 6 7 8 9 10 6 C 0.000000 7 H 3.508435 0.000000 8 H 3.961095 2.534980 0.000000 9 H 2.138300 5.051139 4.369702 0.000000 10 H 1.092953 4.369702 5.051140 2.532453 0.000000 11 O 3.568144 4.502039 2.600226 2.599378 4.500054 12 O 2.371654 2.600225 4.502040 4.500055 2.599378 13 C 4.769799 3.273300 3.273246 5.627009 5.627044 14 C 4.443429 3.960017 3.112721 4.728221 5.323799 15 C 3.651547 4.192018 3.719393 3.916034 4.367008 16 C 3.371284 3.719507 4.191768 4.366616 3.915981 17 C 4.072928 3.112692 3.959784 5.323428 4.727986 18 H 4.867720 2.636447 2.636410 5.811205 5.811225 19 H 5.838010 4.197482 4.197502 6.651876 6.651866 20 H 5.141786 4.594956 3.160872 5.078419 6.074685 21 H 3.714897 4.998127 4.276376 3.450198 4.311741 22 H 3.205700 4.276474 4.997825 4.311117 3.449986 23 H 4.536652 3.160680 4.594682 6.074158 5.077924 11 12 13 14 15 11 O 0.000000 12 O 5.328323 0.000000 13 C 4.566433 4.566527 0.000000 14 C 3.518055 4.997300 1.515208 0.000000 15 C 3.486718 4.474000 2.345600 1.353896 0.000000 16 C 4.473501 3.487000 2.345600 2.306104 1.474434 17 C 4.996911 3.518033 1.515208 2.363676 2.306105 18 H 4.510292 4.510347 1.102683 2.192741 3.135840 19 H 5.502064 5.502045 1.107736 2.175322 3.080972 20 H 3.380383 5.899639 2.271699 1.073598 2.191581 21 H 3.319832 5.009133 3.397151 2.186784 1.075209 22 H 5.008494 3.320126 3.397151 3.319904 2.246853 23 H 5.899195 3.380051 2.271699 3.394540 3.357365 16 17 18 19 20 16 C 0.000000 17 C 1.353896 0.000000 18 H 3.135841 2.192743 0.000000 19 H 3.080971 2.175321 1.771703 0.000000 20 H 3.357364 3.394540 2.673616 2.678865 0.000000 21 H 2.246854 3.319905 4.143033 4.077009 2.687240 22 H 1.075208 2.186785 4.143035 4.077007 4.336266 23 H 2.191582 1.073598 2.673618 2.678863 4.387356 21 22 23 21 H 0.000000 22 H 2.639845 0.000000 23 H 4.336267 2.687242 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0220113 0.8862936 0.6262593 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0345214793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000155 0.000000 0.000115 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706611018262E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.05D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.29D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.54D-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 -0.000579386 0.000025067 -0.000399549 2 6 -0.001617654 -0.000026065 -0.001135857 3 6 -0.001617524 0.000030712 -0.001135777 4 6 -0.000579525 -0.000023345 -0.000399510 5 6 -0.000110402 0.000002853 0.000058025 6 6 -0.000110450 -0.000002440 0.000057942 7 1 -0.000208770 0.000006973 -0.000124226 8 1 -0.000208776 -0.000006373 -0.000124213 9 1 0.000029326 -0.000001869 0.000027793 10 1 0.000029320 0.000001790 0.000027780 11 8 -0.000172314 -0.000122188 -0.000133558 12 8 -0.000171495 0.000122916 -0.000133365 13 6 0.001064869 -0.000001573 0.000699245 14 6 0.001125299 0.000003821 0.000744913 15 6 0.000768137 0.000001143 0.000462544 16 6 0.000768593 -0.000003539 0.000462839 17 6 0.001126029 -0.000007187 0.000745420 18 1 0.000057232 -0.000000110 0.000070255 19 1 0.000084445 -0.000000097 0.000027100 20 1 0.000112865 -0.000001474 0.000075944 21 1 0.000048566 -0.000000950 0.000025089 22 1 0.000048633 0.000000788 0.000025138 23 1 0.000112983 0.000001151 0.000076026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617654 RMS 0.000481845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000166 at pt 68 Maximum DWI gradient std dev = 0.005534585 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29949 NET REACTION COORDINATE UP TO THIS POINT = 6.88726 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151054 -1.455370 -0.363436 2 6 0 -0.413822 -0.666886 -1.402402 3 6 0 -0.411928 0.667755 -1.402477 4 6 0 -1.146914 1.458444 -0.363596 5 6 0 -1.986179 0.669670 0.596304 6 6 0 -1.988073 -0.664110 0.596378 7 1 0 0.124133 -1.267844 -2.139231 8 1 0 0.127731 1.267101 -2.139373 9 1 0 -2.581514 1.269999 1.288926 10 1 0 -2.585112 -1.262669 1.289066 11 8 0 -1.074631 2.664826 -0.305362 12 8 0 -1.082199 -2.661947 -0.305071 13 6 0 2.641967 -0.003776 -0.393575 14 6 0 2.060570 1.179065 0.353812 15 6 0 1.302051 0.735714 1.383759 16 6 0 1.299826 -0.738817 1.383925 17 6 0 2.057000 -1.184688 0.354076 18 1 0 2.376472 -0.003493 -1.464049 19 1 0 3.748264 -0.005442 -0.341754 20 1 0 2.269078 2.190502 0.060450 21 1 0 0.771255 1.319226 2.114359 22 1 0 0.767273 -1.320558 2.114658 23 1 0 2.262453 -2.196816 0.060941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498222 0.000000 3 C 2.476605 1.334642 0.000000 4 C 2.913817 2.476605 1.498222 0.000000 5 C 2.476758 2.872893 2.544287 1.499313 0.000000 6 C 1.499312 2.544287 2.872894 2.476759 1.333781 7 H 2.194247 1.092458 2.139325 3.493006 3.961128 8 H 3.493007 2.139326 1.092458 2.194247 3.508486 9 H 3.493444 3.961522 3.509053 2.196456 1.092952 10 H 2.196456 3.509053 3.961523 3.493445 2.138357 11 O 4.121314 3.569380 2.373000 1.209948 2.371618 12 O 1.209948 2.373000 3.569380 4.121314 3.567818 13 C 4.061409 3.285620 3.285592 4.061355 4.780494 14 C 4.215356 3.551681 3.075587 3.298588 4.085886 15 C 3.724415 3.560085 3.271920 3.094030 3.381849 16 C 3.094112 3.271908 3.559857 3.724019 3.660875 17 C 3.298439 3.075434 3.551426 4.215004 4.454729 18 H 3.970232 2.868734 2.868718 3.970203 4.871440 19 H 5.109411 4.345739 4.345748 5.109423 5.849749 20 H 5.016908 4.183606 3.412728 3.519194 4.550525 21 H 4.187258 4.209116 3.767290 3.136721 3.214009 22 H 3.136735 3.767225 4.208818 4.186730 3.721276 23 H 3.518788 3.412404 4.183261 5.016467 5.153079 6 7 8 9 10 6 C 0.000000 7 H 3.508485 0.000000 8 H 3.961128 2.534948 0.000000 9 H 2.138357 5.051083 4.369583 0.000000 10 H 1.092952 4.369583 5.051084 2.532670 0.000000 11 O 3.567818 4.501778 2.600559 2.599614 4.499885 12 O 2.371618 2.600558 4.501779 4.499885 2.599615 13 C 4.780515 3.314313 3.314260 5.633655 5.633689 14 C 4.455069 3.994048 3.155882 4.736207 5.330959 15 C 3.661201 4.220569 3.751515 3.921293 4.371789 16 C 3.381729 3.751633 4.220325 4.371403 3.921245 17 C 4.085625 3.155862 3.993824 5.330595 4.735978 18 H 4.871451 2.669736 2.669702 5.812253 5.812270 19 H 5.849744 4.237795 4.237813 6.659727 6.659718 20 H 5.153578 4.625965 3.205817 5.087703 6.082520 21 H 3.721798 5.020431 4.302451 3.453234 4.314220 22 H 3.213725 4.302555 5.020137 4.313605 3.453033 23 H 4.550039 3.205644 4.625704 6.082004 5.087220 11 12 13 14 15 11 O 0.000000 12 O 5.326778 0.000000 13 C 4.576277 4.576365 0.000000 14 C 3.531498 5.006445 1.515164 0.000000 15 C 3.496172 4.481171 2.345450 1.353773 0.000000 16 C 4.480683 3.496452 2.345450 2.306108 1.474533 17 C 5.006069 3.531478 1.515164 2.363755 2.306109 18 H 4.513601 4.513648 1.102906 2.191541 3.132222 19 H 5.512891 5.512870 1.107511 2.176047 3.083937 20 H 3.396938 5.908547 2.271572 1.073565 2.191505 21 H 3.327609 5.013848 3.397003 2.186665 1.075178 22 H 5.013221 3.327906 3.397003 3.319836 2.246877 23 H 5.908118 3.396617 2.271572 3.394569 3.357373 16 17 18 19 20 16 C 0.000000 17 C 1.353774 0.000000 18 H 3.132223 2.191543 0.000000 19 H 3.083936 2.176046 1.772388 0.000000 20 H 3.357372 3.394569 2.673807 2.678046 0.000000 21 H 2.246878 3.319837 4.138999 4.080419 2.687217 22 H 1.075177 2.186666 4.139001 4.080417 4.336212 23 H 2.191506 1.073565 2.673810 2.678044 4.387323 21 22 23 21 H 0.000000 22 H 2.639787 0.000000 23 H 4.336213 2.687219 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0203564 0.8784382 0.6231734 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4510621170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000163 0.000000 0.000128 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672771454623E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.29D-07 Max=5.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.05D-07 Max=8.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.27D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491676 0.000021038 -0.000346738 2 6 -0.001378745 -0.000026143 -0.000952059 3 6 -0.001378644 0.000030109 -0.000952012 4 6 -0.000491821 -0.000019574 -0.000346726 5 6 -0.000080827 0.000003099 0.000049426 6 6 -0.000080847 -0.000002781 0.000049380 7 1 -0.000180694 0.000007239 -0.000101020 8 1 -0.000180706 -0.000006719 -0.000101012 9 1 0.000027234 -0.000002076 0.000022763 10 1 0.000027235 0.000002003 0.000022756 11 8 -0.000169582 -0.000103505 -0.000153802 12 8 -0.000168876 0.000104193 -0.000153642 13 6 0.000893112 -0.000001324 0.000591333 14 6 0.000941001 0.000003125 0.000628020 15 6 0.000685673 -0.000000041 0.000426757 16 6 0.000686053 -0.000002097 0.000427001 17 6 0.000941609 -0.000005948 0.000628445 18 1 0.000052375 -0.000000099 0.000058477 19 1 0.000071020 -0.000000082 0.000025698 20 1 0.000092301 -0.000001032 0.000062536 21 1 0.000046177 -0.000000681 0.000025888 22 1 0.000046232 0.000000528 0.000025929 23 1 0.000092397 0.000000767 0.000062603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378745 RMS 0.000410544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 68 Maximum DWI gradient std dev = 0.006414996 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 7.18675 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157464 -1.455087 -0.367637 2 6 0 -0.431198 -0.666802 -1.414598 3 6 0 -0.429304 0.667721 -1.414673 4 6 0 -1.153326 1.458180 -0.367798 5 6 0 -1.987157 0.669665 0.597025 6 6 0 -1.989051 -0.664101 0.597098 7 1 0 0.099068 -1.267795 -2.156967 8 1 0 0.102666 1.267123 -2.157108 9 1 0 -2.578037 1.270093 1.293364 10 1 0 -2.581635 -1.262772 1.293502 11 8 0 -1.076368 2.664086 -0.307003 12 8 0 -1.083931 -2.661200 -0.306710 13 6 0 2.653170 -0.003792 -0.386033 14 6 0 2.072432 1.179080 0.361741 15 6 0 1.310946 0.735742 1.389363 16 6 0 1.308725 -0.738873 1.389532 17 6 0 2.068869 -1.184739 0.362010 18 1 0 2.383553 -0.003507 -1.455680 19 1 0 3.759417 -0.005455 -0.337435 20 1 0 2.282774 2.190459 0.069602 21 1 0 0.778498 1.319187 2.118769 22 1 0 0.774524 -1.320542 2.119074 23 1 0 2.276163 -2.196814 0.070102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498326 0.000000 3 C 2.476451 1.334524 0.000000 4 C 2.913270 2.476451 1.498326 0.000000 5 C 2.476597 2.872939 2.544373 1.499304 0.000000 6 C 1.499303 2.544373 2.872939 2.476598 1.333767 7 H 2.194459 1.092468 2.139252 3.492929 3.961130 8 H 3.492930 2.139252 1.092468 2.194459 3.508498 9 H 3.493359 3.961507 3.509041 2.196505 1.092951 10 H 2.196505 3.509041 3.961508 3.493360 2.138410 11 O 4.120417 3.569009 2.372994 1.209887 2.371606 12 O 1.209887 2.372993 3.569009 4.120417 3.567522 13 C 4.077686 3.318260 3.318233 4.077634 4.790885 14 C 4.231201 3.582014 3.110598 3.318981 4.098185 15 C 3.738961 3.586696 3.300865 3.111618 3.392587 16 C 3.111702 3.300858 3.586476 3.738575 3.670815 17 C 3.318840 3.110455 3.581770 4.230861 4.466026 18 H 3.978658 2.892139 2.892125 3.978634 4.875434 19 H 5.126214 4.377090 4.377099 5.126226 5.861068 20 H 5.031542 4.210990 3.446327 3.540386 4.563255 21 H 4.198423 4.229917 3.790568 3.151868 3.222798 22 H 3.151890 3.790511 4.229628 4.197908 3.728865 23 H 3.539995 3.446022 4.210660 5.031116 5.164324 6 7 8 9 10 6 C 0.000000 7 H 3.508498 0.000000 8 H 3.961131 2.534921 0.000000 9 H 2.138410 5.050995 4.369431 0.000000 10 H 1.092951 4.369431 5.050995 2.532868 0.000000 11 O 3.567522 4.501522 2.600868 2.599884 4.499740 12 O 2.371606 2.600867 4.501523 4.499740 2.599885 13 C 4.790905 3.355197 3.355145 5.639918 5.639951 14 C 4.466358 4.028059 3.198801 4.743739 5.337711 15 C 3.671134 4.249619 3.784146 3.926695 4.376693 16 C 3.392472 3.784267 4.249382 4.376313 3.926652 17 C 4.097932 3.198791 4.027846 5.337355 4.743518 18 H 4.875443 2.703535 2.703506 5.813490 5.813505 19 H 5.861063 4.278126 4.278142 6.667072 6.667065 20 H 5.164809 4.656791 3.250178 5.096287 6.089763 21 H 3.729375 5.043413 4.329270 3.456881 4.317183 22 H 3.222526 4.329381 5.043127 4.316578 3.456690 23 H 4.562783 3.250023 4.656545 6.089258 5.095816 11 12 13 14 15 11 O 0.000000 12 O 5.325291 0.000000 13 C 4.586204 4.586287 0.000000 14 C 3.545053 5.015696 1.515127 0.000000 15 C 3.506484 4.489021 2.345316 1.353667 0.000000 16 C 4.488544 3.506761 2.345316 2.306111 1.474617 17 C 5.015331 3.545035 1.515128 2.363822 2.306111 18 H 4.517362 4.517400 1.103103 2.190508 3.129096 19 H 5.523784 5.523762 1.107316 2.176670 3.086457 20 H 3.413207 5.917339 2.271461 1.073534 2.191442 21 H 3.336712 5.019469 3.396867 2.186559 1.075147 22 H 5.018855 3.337011 3.396867 3.319773 2.246894 23 H 5.916926 3.412897 2.271461 3.394587 3.357377 16 17 18 19 20 16 C 0.000000 17 C 1.353667 0.000000 18 H 3.129096 2.190509 0.000000 19 H 3.086456 2.176669 1.772986 0.000000 20 H 3.357376 3.394587 2.673972 2.677348 0.000000 21 H 2.246895 3.319775 4.135505 4.083319 2.687200 22 H 1.075147 2.186560 4.135507 4.083317 4.336160 23 H 2.191443 1.073535 2.673974 2.677347 4.387278 21 22 23 21 H 0.000000 22 H 2.639732 0.000000 23 H 4.336162 2.687203 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0186848 0.8706261 0.6200687 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8686566862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000172 0.000000 0.000144 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644043352247E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=8.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.50D-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 -0.000414464 0.000018154 -0.000300000 2 6 -0.001166303 -0.000025749 -0.000792764 3 6 -0.001166224 0.000029111 -0.000792742 4 6 -0.000414609 -0.000016915 -0.000300003 5 6 -0.000052899 0.000003371 0.000043720 6 6 -0.000052894 -0.000003143 0.000043701 7 1 -0.000155218 0.000007381 -0.000080800 8 1 -0.000155236 -0.000006933 -0.000080795 9 1 0.000025838 -0.000002308 0.000018546 10 1 0.000025845 0.000002240 0.000018543 11 8 -0.000166451 -0.000086298 -0.000166886 12 8 -0.000165843 0.000086949 -0.000166750 13 6 0.000741327 -0.000001105 0.000495994 14 6 0.000781636 0.000002620 0.000527004 15 6 0.000605579 -0.000000858 0.000389763 16 6 0.000605898 -0.000001031 0.000389967 17 6 0.000782137 -0.000004973 0.000527357 18 1 0.000046676 -0.000000087 0.000048467 19 1 0.000059050 -0.000000069 0.000023397 20 1 0.000074997 -0.000000657 0.000051232 21 1 0.000043018 -0.000000456 0.000025862 22 1 0.000043064 0.000000315 0.000025896 23 1 0.000075077 0.000000442 0.000051289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166303 RMS 0.000347743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 68 Maximum DWI gradient std dev = 0.007466895 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 7.48623 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163868 -1.454825 -0.371909 2 6 0 -0.448529 -0.666725 -1.426630 3 6 0 -0.446635 0.667694 -1.426705 4 6 0 -1.159732 1.457938 -0.372070 5 6 0 -1.987880 0.669661 0.597814 6 6 0 -1.989774 -0.664094 0.597887 7 1 0 0.073990 -1.267750 -2.174463 8 1 0 0.077588 1.267150 -2.174604 9 1 0 -2.574177 1.270177 1.297940 10 1 0 -2.577775 -1.262866 1.298078 11 8 0 -1.078388 2.663386 -0.309072 12 8 0 -1.085944 -2.660492 -0.308777 13 6 0 2.664138 -0.003809 -0.378558 14 6 0 2.084060 1.179091 0.369627 15 6 0 1.320218 0.735764 1.395382 16 6 0 1.318001 -0.738924 1.395554 17 6 0 2.080505 -1.184784 0.369901 18 1 0 2.390863 -0.003521 -1.447452 19 1 0 3.770342 -0.005468 -0.332852 20 1 0 2.295915 2.190412 0.078492 21 1 0 0.786463 1.319148 2.123838 22 1 0 0.782497 -1.320528 2.124148 23 1 0 2.289319 -2.196806 0.079001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498415 0.000000 3 C 2.476308 1.334420 0.000000 4 C 2.912767 2.476308 1.498416 0.000000 5 C 2.476449 2.872961 2.544428 1.499294 0.000000 6 C 1.499294 2.544428 2.872961 2.476450 1.333756 7 H 2.194650 1.092479 2.139190 3.492859 3.961109 8 H 3.492860 2.139190 1.092479 2.194650 3.508483 9 H 3.493280 3.961471 3.509004 2.196552 1.092950 10 H 2.196552 3.509004 3.961472 3.493281 2.138459 11 O 4.119577 3.568655 2.372973 1.209830 2.371614 12 O 1.209830 2.372973 3.568655 4.119577 3.567256 13 C 4.093791 3.350614 3.350588 4.093743 4.800847 14 C 4.246932 3.612144 3.145275 3.339171 4.110022 15 C 3.754022 3.613751 3.330252 3.129788 3.403527 16 C 3.129875 3.330250 3.613538 3.753646 3.680944 17 C 3.339037 3.145143 3.611912 4.246604 4.476904 18 H 3.987379 2.915891 2.915880 3.987360 4.879516 19 H 5.142819 4.408229 4.408237 5.142832 5.871887 20 H 5.045862 4.237995 3.479350 3.561043 4.575290 21 H 4.210400 4.251437 3.814613 3.168042 3.232268 22 H 3.168071 3.814566 4.251158 4.209897 3.737049 23 H 3.560668 3.479064 4.237683 5.045451 5.174962 6 7 8 9 10 6 C 0.000000 7 H 3.508482 0.000000 8 H 3.961110 2.534902 0.000000 9 H 2.138459 5.050885 4.369259 0.000000 10 H 1.092950 4.369259 5.050886 2.533046 0.000000 11 O 3.567256 4.501276 2.601147 2.600173 4.499616 12 O 2.371615 2.601146 4.501276 4.499615 2.600174 13 C 4.800867 3.395835 3.395785 5.645674 5.645705 14 C 4.477227 4.061995 3.241419 4.750709 5.343957 15 C 3.681256 4.279129 3.817237 3.932099 4.381591 16 C 3.403417 3.817361 4.278899 4.381217 3.932059 17 C 4.109777 3.241416 4.061793 5.343609 4.750493 18 H 4.879524 2.737649 2.737626 5.814732 5.814744 19 H 5.871882 4.318322 4.318337 6.673805 6.673797 20 H 5.175433 4.687392 3.293908 5.104085 6.096341 21 H 3.737547 5.067055 4.356811 3.460983 4.320505 22 H 3.232006 4.356929 5.066778 4.319911 3.460801 23 H 4.574832 3.293771 4.687161 6.095849 5.103626 11 12 13 14 15 11 O 0.000000 12 O 5.323883 0.000000 13 C 4.596221 4.596298 0.000000 14 C 3.558769 5.025092 1.515098 0.000000 15 C 3.517697 4.497592 2.345198 1.353576 0.000000 16 C 4.497125 3.517971 2.345198 2.306112 1.474690 17 C 5.024741 3.558752 1.515098 2.363878 2.306112 18 H 4.521504 4.521533 1.103274 2.189629 3.126424 19 H 5.534755 5.534731 1.107149 2.177200 3.088580 20 H 3.429261 5.926063 2.271363 1.073505 2.191389 21 H 3.347191 5.026037 3.396743 2.186465 1.075118 22 H 5.025437 3.347491 3.396743 3.319715 2.246905 23 H 5.925665 3.428961 2.271363 3.394595 3.357378 16 17 18 19 20 16 C 0.000000 17 C 1.353576 0.000000 18 H 3.126425 2.189630 0.000000 19 H 3.088579 2.177199 1.773499 0.000000 20 H 3.357377 3.394595 2.674110 2.676757 0.000000 21 H 2.246907 3.319716 4.132513 4.085764 2.687190 22 H 1.075118 2.186466 4.132515 4.085762 4.336110 23 H 2.191390 1.073506 2.674111 2.676755 4.387224 21 22 23 21 H 0.000000 22 H 2.639679 0.000000 23 H 4.336112 2.687192 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0169897 0.8628709 0.6169520 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2880870857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000182 0.000000 0.000161 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.619814739758E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=5.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.03D-07 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346520 0.000016278 -0.000258319 2 6 -0.000978124 -0.000024977 -0.000654985 3 6 -0.000978063 0.000027803 -0.000654979 4 6 -0.000346662 -0.000015238 -0.000258337 5 6 -0.000026783 0.000003725 0.000040272 6 6 -0.000026768 -0.000003580 0.000040267 7 1 -0.000132298 0.000007435 -0.000063324 8 1 -0.000132318 -0.000007054 -0.000063321 9 1 0.000025005 -0.000002583 0.000014938 10 1 0.000025017 0.000002517 0.000014937 11 8 -0.000162834 -0.000070335 -0.000174073 12 8 -0.000162315 0.000070952 -0.000173958 13 6 0.000608261 -0.000000912 0.000412451 14 6 0.000644042 0.000002228 0.000439825 15 6 0.000528480 -0.000001399 0.000351955 16 6 0.000528746 -0.000000251 0.000352127 17 6 0.000644456 -0.000004176 0.000440117 18 1 0.000040577 -0.000000076 0.000040001 19 1 0.000048462 -0.000000058 0.000020603 20 1 0.000060477 -0.000000347 0.000041745 21 1 0.000039291 -0.000000277 0.000025118 22 1 0.000039329 0.000000149 0.000025146 23 1 0.000060542 0.000000172 0.000041793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978124 RMS 0.000292545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.008735174 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29948 NET REACTION COORDINATE UP TO THIS POINT = 7.78571 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170257 -1.454588 -0.376262 2 6 0 -0.465782 -0.666654 -1.438502 3 6 0 -0.463889 0.667673 -1.438576 4 6 0 -1.166123 1.457721 -0.376423 5 6 0 -1.988259 0.669658 0.598719 6 6 0 -1.990153 -0.664088 0.598792 7 1 0 0.048966 -1.267707 -2.191700 8 1 0 0.052564 1.267179 -2.191840 9 1 0 -2.569789 1.270250 1.302745 10 1 0 -2.573386 -1.262950 1.302883 11 8 0 -1.080745 2.662739 -0.311613 12 8 0 -1.088295 -2.659837 -0.311318 13 6 0 2.674826 -0.003825 -0.371157 14 6 0 2.095444 1.179097 0.377485 15 6 0 1.329833 0.735781 1.401820 16 6 0 1.327621 -0.738971 1.401995 17 6 0 2.091897 -1.184825 0.377764 18 1 0 2.398264 -0.003535 -1.439357 19 1 0 3.780993 -0.005480 -0.328100 20 1 0 2.308516 2.190363 0.087147 21 1 0 0.795111 1.319107 2.129569 22 1 0 0.791154 -1.320516 2.129885 23 1 0 2.301934 -2.196795 0.087666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498492 0.000000 3 C 2.476178 1.334328 0.000000 4 C 2.912312 2.476178 1.498492 0.000000 5 C 2.476316 2.872966 2.544461 1.499284 0.000000 6 C 1.499283 2.544460 2.872967 2.476316 1.333748 7 H 2.194822 1.092492 2.139138 3.492797 3.961074 8 H 3.492797 2.139139 1.092492 2.194822 3.508448 9 H 3.493208 3.961423 3.508953 2.196594 1.092950 10 H 2.196594 3.508953 3.961424 3.493208 2.138503 11 O 4.118808 3.568321 2.372940 1.209777 2.371637 12 O 1.209777 2.372940 3.568321 4.118808 3.567021 13 C 4.109671 3.382601 3.382576 4.109627 4.810260 14 C 4.262538 3.642044 3.179594 3.359141 4.121299 15 C 3.769581 3.641220 3.360048 3.148514 3.414539 16 C 3.148602 3.360051 3.641016 3.769215 3.691144 17 C 3.359014 3.179473 3.641824 4.262222 4.487271 18 H 3.996257 2.939811 2.939803 3.996243 4.883496 19 H 5.159177 4.439059 4.439067 5.159191 5.882098 20 H 5.059869 4.264608 3.511787 3.581170 4.586560 21 H 4.223180 4.273667 3.839415 3.185223 3.242289 22 H 3.185259 3.839376 4.273399 4.222690 3.745717 23 H 3.580811 3.511520 4.264313 5.059474 5.184928 6 7 8 9 10 6 C 0.000000 7 H 3.508448 0.000000 8 H 3.961075 2.534889 0.000000 9 H 2.138503 5.050767 4.369081 0.000000 10 H 1.092950 4.369080 5.050768 2.533203 0.000000 11 O 3.567022 4.501042 2.601390 2.600467 4.499513 12 O 2.371637 2.601389 4.501042 4.499512 2.600468 13 C 4.810278 3.436119 3.436073 5.650770 5.650800 14 C 4.487584 4.095807 3.283679 4.756976 5.349573 15 C 3.691448 4.309057 3.850739 3.937325 4.386323 16 C 3.414434 3.850865 4.308835 4.385957 3.937287 17 C 4.121062 3.283684 4.095616 5.349234 4.756765 18 H 4.883501 2.771886 2.771869 5.815772 5.815781 19 H 5.882093 4.358239 4.358254 6.679789 6.679781 20 H 5.185386 4.717729 3.336970 5.110983 6.102160 21 H 3.746203 5.091337 4.385049 3.465340 4.324026 22 H 3.242037 4.385171 5.091069 4.323444 3.465166 23 H 4.586114 3.336851 4.717513 6.101680 5.110534 11 12 13 14 15 11 O 0.000000 12 O 5.322582 0.000000 13 C 4.606345 4.606415 0.000000 14 C 3.572706 5.034685 1.515074 0.000000 15 C 3.529859 4.506928 2.345095 1.353496 0.000000 16 C 4.506474 3.530130 2.345095 2.306113 1.474753 17 C 5.034347 3.572690 1.515074 2.363924 2.306113 18 H 4.525962 4.525981 1.103421 2.188889 3.124167 19 H 5.545824 5.545797 1.107006 2.177647 3.090353 20 H 3.445176 5.934774 2.271274 1.073478 2.191345 21 H 3.359100 5.033602 3.396632 2.186383 1.075089 22 H 5.033015 3.359402 3.396632 3.319660 2.246911 23 H 5.934392 3.444887 2.271274 3.394595 3.357377 16 17 18 19 20 16 C 0.000000 17 C 1.353496 0.000000 18 H 3.124168 2.188889 0.000000 19 H 3.090352 2.177647 1.773932 0.000000 20 H 3.357376 3.394595 2.674222 2.676256 0.000000 21 H 2.246913 3.319661 4.129978 4.087807 2.687186 22 H 1.075089 2.186383 4.129980 4.087805 4.336062 23 H 2.191346 1.073478 2.674223 2.676255 4.387163 21 22 23 21 H 0.000000 22 H 2.639626 0.000000 23 H 4.336064 2.687188 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0152628 0.8551895 0.6138319 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7103507848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000195 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599536600834E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286898 0.000015268 -0.000220934 2 6 -0.000812160 -0.000023898 -0.000536132 3 6 -0.000812106 0.000026251 -0.000536134 4 6 -0.000287039 -0.000014400 -0.000220955 5 6 -0.000002614 0.000004211 0.000038487 6 6 -0.000002591 -0.000004141 0.000038496 7 1 -0.000111842 0.000007429 -0.000048343 8 1 -0.000111864 -0.000007106 -0.000048341 9 1 0.000024638 -0.000002918 0.000011749 10 1 0.000024653 0.000002853 0.000011750 11 8 -0.000158556 -0.000055543 -0.000176380 12 8 -0.000158118 0.000056125 -0.000176279 13 6 0.000492523 -0.000000745 0.000339800 14 6 0.000525429 0.000001915 0.000364737 15 6 0.000454950 -0.000001712 0.000313820 16 6 0.000455171 0.000000290 0.000313963 17 6 0.000525771 -0.000003514 0.000364979 18 1 0.000034415 -0.000000065 0.000032872 19 1 0.000039168 -0.000000047 0.000017625 20 1 0.000048310 -0.000000114 0.000033811 21 1 0.000035181 -0.000000138 0.000023769 22 1 0.000035212 0.000000025 0.000023792 23 1 0.000048364 -0.000000026 0.000033851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812160 RMS 0.000244168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000116 at pt 37 Maximum DWI gradient std dev = 0.010296035 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 8.08518 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176611 -1.454379 -0.380703 2 6 0 -0.482918 -0.666589 -1.450211 3 6 0 -0.481026 0.667657 -1.450286 4 6 0 -1.172481 1.457531 -0.380865 5 6 0 -1.988181 0.669656 0.599799 6 6 0 -1.990074 -0.664085 0.599873 7 1 0 0.024063 -1.267667 -2.208661 8 1 0 0.027660 1.267211 -2.208801 9 1 0 -2.564694 1.270312 1.307886 10 1 0 -2.568289 -1.263024 1.308025 11 8 0 -1.083505 2.662165 -0.314684 12 8 0 -1.091049 -2.659253 -0.314387 13 6 0 2.685181 -0.003840 -0.363834 14 6 0 2.106565 1.179099 0.385332 15 6 0 1.339746 0.735793 1.408677 16 6 0 1.337538 -0.739014 1.408856 17 6 0 2.103025 -1.184861 0.385617 18 1 0 2.405614 -0.003550 -1.431380 19 1 0 3.791323 -0.005492 -0.323265 20 1 0 2.320581 2.190312 0.095600 21 1 0 0.804389 1.319066 2.135962 22 1 0 0.800440 -1.320503 2.136283 23 1 0 2.314013 -2.196780 0.096128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498557 0.000000 3 C 2.476063 1.334248 0.000000 4 C 2.911914 2.476063 1.498557 0.000000 5 C 2.476198 2.872962 2.544478 1.499272 0.000000 6 C 1.499272 2.544478 2.872962 2.476199 1.333742 7 H 2.194973 1.092506 2.139095 3.492744 3.961034 8 H 3.492744 2.139096 1.092506 2.194974 3.508407 9 H 3.493143 3.961373 3.508900 2.196631 1.092951 10 H 2.196631 3.508900 3.961373 3.493144 2.138542 11 O 4.118127 3.568015 2.372896 1.209727 2.371669 12 O 1.209727 2.372895 3.568015 4.118127 3.566822 13 C 4.125262 3.414133 3.414111 4.125221 4.818973 14 C 4.277998 3.671677 3.213517 3.378864 4.131885 15 C 3.785603 3.669063 3.390210 3.167751 3.425457 16 C 3.167841 3.390217 3.668867 3.785248 3.701260 17 C 3.378742 3.213405 3.671468 4.277694 4.497007 18 H 4.005143 2.963713 2.963708 4.005135 4.887160 19 H 5.175224 4.469474 4.469482 5.175239 5.891565 20 H 5.073559 4.290807 3.543620 3.600759 4.596960 21 H 4.236740 4.296583 3.864945 3.203374 3.252688 22 H 3.203416 3.864914 4.296326 4.236263 3.754720 23 H 3.600414 3.543371 4.290529 5.073180 5.194132 6 7 8 9 10 6 C 0.000000 7 H 3.508407 0.000000 8 H 3.961035 2.534881 0.000000 9 H 2.138542 5.050653 4.368912 0.000000 10 H 1.092951 4.368912 5.050654 2.533338 0.000000 11 O 3.566822 4.500826 2.601589 2.600752 4.499431 12 O 2.371669 2.601588 4.500826 4.499431 2.600753 13 C 4.818990 3.475945 3.475902 5.655024 5.655052 14 C 4.497310 4.129441 3.325528 4.762361 5.354399 15 C 3.701556 4.339356 3.884601 3.942146 4.390688 16 C 3.425356 3.884728 4.339142 4.390330 3.942111 17 C 4.131654 3.325540 4.129261 5.354068 4.762155 18 H 4.887163 2.806055 2.806044 5.816379 5.816385 19 H 5.891559 4.397732 4.397747 6.684854 6.684845 20 H 5.194576 4.747761 3.379329 5.116830 6.107091 21 H 3.755194 5.116233 4.413951 3.469698 4.327543 22 H 3.252447 4.414079 5.115976 4.326972 3.469532 23 H 4.596528 3.379227 4.747562 6.106624 5.116392 11 12 13 14 15 11 O 0.000000 12 O 5.321424 0.000000 13 C 4.616600 4.616663 0.000000 14 C 3.586929 5.044531 1.515055 0.000000 15 C 3.543026 4.517085 2.345006 1.353428 0.000000 16 C 4.516642 3.543292 2.345006 2.306113 1.474809 17 C 5.044205 3.586913 1.515055 2.363962 2.306113 18 H 4.530673 4.530683 1.103545 2.188272 3.122280 19 H 5.557015 5.556985 1.106887 2.178021 3.091821 20 H 3.461038 5.943534 2.271193 1.073452 2.191309 21 H 3.372496 5.042214 3.396533 2.186311 1.075061 22 H 5.041641 3.372798 3.396533 3.319609 2.246913 23 H 5.943168 3.460759 2.271193 3.394589 3.357375 16 17 18 19 20 16 C 0.000000 17 C 1.353428 0.000000 18 H 3.122280 2.188272 0.000000 19 H 3.091820 2.178020 1.774292 0.000000 20 H 3.357374 3.394589 2.674309 2.675833 0.000000 21 H 2.246914 3.319610 4.127852 4.089501 2.687189 22 H 1.075061 2.186311 4.127853 4.089500 4.336017 23 H 2.191310 1.073453 2.674310 2.675832 4.387097 21 22 23 21 H 0.000000 22 H 2.639572 0.000000 23 H 4.336018 2.687191 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0134934 0.8476034 0.6107193 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1367846523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000210 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.582715197282E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.16D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234835 0.000015206 -0.000187222 2 6 -0.000666577 -0.000022599 -0.000434001 3 6 -0.000666539 0.000024537 -0.000434015 4 6 -0.000234975 -0.000014489 -0.000187247 5 6 0.000019486 0.000004928 0.000037757 6 6 0.000019512 -0.000004927 0.000037772 7 1 -0.000093694 0.000007386 -0.000035571 8 1 -0.000093719 -0.000007115 -0.000035570 9 1 0.000024697 -0.000003347 0.000008810 10 1 0.000024714 0.000003282 0.000008810 11 8 -0.000153395 -0.000041802 -0.000174567 12 8 -0.000153031 0.000042352 -0.000174481 13 6 0.000392581 -0.000000600 0.000277104 14 6 0.000423362 0.000001627 0.000300179 15 6 0.000385504 -0.000001861 0.000275918 16 6 0.000385687 0.000000651 0.000276037 17 6 0.000423642 -0.000002926 0.000300379 18 1 0.000028455 -0.000000054 0.000026893 19 1 0.000031064 -0.000000038 0.000014680 20 1 0.000038138 0.000000053 0.000027199 21 1 0.000030857 -0.000000037 0.000021942 22 1 0.000030883 -0.000000062 0.000021962 23 1 0.000038182 -0.000000164 0.000027231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666577 RMS 0.000201935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 45 Maximum DWI gradient std dev = 0.012275840 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 8.38465 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182907 -1.454204 -0.385242 2 6 0 -0.499887 -0.666529 -1.461759 3 6 0 -0.497996 0.667647 -1.461833 4 6 0 -1.178780 1.457375 -0.385404 5 6 0 -1.987498 0.669653 0.601128 6 6 0 -1.989389 -0.664083 0.601202 7 1 0 -0.000645 -1.267627 -2.225331 8 1 0 0.002950 1.267242 -2.225472 9 1 0 -2.558659 1.270359 1.313501 10 1 0 -2.562253 -1.263087 1.313641 11 8 0 -1.086749 2.661686 -0.318354 12 8 0 -1.094286 -2.658762 -0.318054 13 6 0 2.695142 -0.003856 -0.356592 14 6 0 2.117387 1.179098 0.393186 15 6 0 1.349895 0.735802 1.415952 16 6 0 1.347692 -0.739054 1.416133 17 6 0 2.113855 -1.184894 0.393476 18 1 0 2.412765 -0.003564 -1.423505 19 1 0 3.801269 -0.005504 -0.318422 20 1 0 2.332102 2.190260 0.103881 21 1 0 0.814226 1.319022 2.143008 22 1 0 0.810285 -1.320491 2.143335 23 1 0 2.325547 -2.196763 0.104419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498612 0.000000 3 C 2.475965 1.334177 0.000000 4 C 2.911582 2.475965 1.498612 0.000000 5 C 2.476098 2.872955 2.544490 1.499259 0.000000 6 C 1.499259 2.544490 2.872955 2.476099 1.333738 7 H 2.195104 1.092522 2.139059 3.492703 3.960999 8 H 3.492703 2.139059 1.092522 2.195105 3.508370 9 H 3.493088 3.961331 3.508857 2.196661 1.092954 10 H 2.196661 3.508856 3.961331 3.493089 2.138575 11 O 4.117556 3.567744 2.372839 1.209681 2.371706 12 O 1.209682 2.372839 3.567743 4.117556 3.566662 13 C 4.140483 3.445104 3.445084 4.140446 4.826795 14 C 4.293271 3.700985 3.246985 3.398288 4.141601 15 C 3.802040 3.697221 3.420671 3.187436 3.436059 16 C 3.187526 3.420683 3.697034 3.801697 3.711089 17 C 3.398172 3.246882 3.700789 4.292981 4.505947 18 H 4.013877 2.987395 2.987394 4.013875 4.890263 19 H 5.190877 4.499346 4.499355 5.190895 5.900104 20 H 5.086909 4.316553 3.574809 3.619780 4.606347 21 H 4.251043 4.320145 3.891156 3.222434 3.263239 22 H 3.222483 3.891133 4.319899 4.250581 3.763863 23 H 3.619449 3.574578 4.316293 5.086547 5.202443 6 7 8 9 10 6 C 0.000000 7 H 3.508370 0.000000 8 H 3.960999 2.534872 0.000000 9 H 2.138575 5.050559 4.368773 0.000000 10 H 1.092954 4.368773 5.050559 2.533449 0.000000 11 O 3.566662 4.500631 2.601733 2.601011 4.499373 12 O 2.371706 2.601733 4.500631 4.499373 2.601012 13 C 4.826810 3.515192 3.515153 5.658203 5.658227 14 C 4.506240 4.162831 3.366896 4.766626 5.358222 15 C 3.711376 4.369969 3.918757 3.946269 4.394420 16 C 3.435963 3.918886 4.369765 4.394070 3.946236 17 C 4.141377 3.366914 4.162665 5.357900 4.766424 18 H 4.890265 2.839953 2.839949 5.816283 5.816285 19 H 5.900098 4.436644 4.436659 6.688773 6.688763 20 H 5.202872 4.777439 3.420935 5.121420 6.110960 21 H 3.764323 5.141708 4.443475 3.473731 4.330791 22 H 3.263008 4.443608 5.141461 4.330232 3.473572 23 H 4.605928 3.420848 4.777257 6.110506 5.120991 11 12 13 14 15 11 O 0.000000 12 O 5.320454 0.000000 13 C 4.627015 4.627070 0.000000 14 C 3.601506 5.054689 1.515040 0.000000 15 C 3.557257 4.528119 2.344929 1.353369 0.000000 16 C 4.527690 3.557519 2.344929 2.306114 1.474857 17 C 5.054378 3.601490 1.515040 2.363995 2.306114 18 H 4.535583 4.535583 1.103649 2.187763 3.120717 19 H 5.568358 5.568324 1.106786 2.178331 3.093028 20 H 3.476933 5.952410 2.271118 1.073428 2.191280 21 H 3.387441 5.051932 3.396446 2.186249 1.075034 22 H 5.051374 3.387743 3.396446 3.319561 2.246910 23 H 5.952060 3.476663 2.271118 3.394578 3.357373 16 17 18 19 20 16 C 0.000000 17 C 1.353369 0.000000 18 H 3.120717 2.187763 0.000000 19 H 3.093027 2.178330 1.774585 0.000000 20 H 3.357372 3.394578 2.674374 2.675476 0.000000 21 H 2.246911 3.319562 4.126085 4.090896 2.687199 22 H 1.075033 2.186249 4.126086 4.090895 4.335973 23 H 2.191281 1.073428 2.674375 2.675475 4.387028 21 22 23 21 H 0.000000 22 H 2.639515 0.000000 23 H 4.335975 2.687201 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0116685 0.8401424 0.6076294 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5692677748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000227 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.568904967139E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.76D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.22D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189616 0.000015614 -0.000156598 2 6 -0.000539637 -0.000021027 -0.000346611 3 6 -0.000539608 0.000022602 -0.000346629 4 6 -0.000189749 -0.000015029 -0.000156621 5 6 0.000039390 0.000005980 0.000037542 6 6 0.000039411 -0.000006040 0.000037560 7 1 -0.000077753 0.000007294 -0.000024835 8 1 -0.000077780 -0.000007070 -0.000024835 9 1 0.000025124 -0.000003905 0.000005887 10 1 0.000025142 0.000003839 0.000005887 11 8 -0.000147200 -0.000029572 -0.000169270 12 8 -0.000146897 0.000030088 -0.000169192 13 6 0.000306905 -0.000000477 0.000223410 14 6 0.000335715 0.000001337 0.000244787 15 6 0.000320622 -0.000001863 0.000238837 16 6 0.000320773 0.000000852 0.000238936 17 6 0.000335945 -0.000002377 0.000244948 18 1 0.000022882 -0.000000044 0.000021897 19 1 0.000024048 -0.000000029 0.000011918 20 1 0.000029644 0.000000161 0.000021707 21 1 0.000026470 0.000000025 0.000019764 22 1 0.000026490 -0.000000109 0.000019779 23 1 0.000029680 -0.000000249 0.000021734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539637 RMS 0.000165251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 47 Maximum DWI gradient std dev = 0.014877968 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29945 NET REACTION COORDINATE UP TO THIS POINT = 8.68410 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189105 -1.454068 -0.389884 2 6 0 -0.516626 -0.666473 -1.473139 3 6 0 -0.514736 0.667640 -1.473214 4 6 0 -1.184981 1.457259 -0.390047 5 6 0 -1.986018 0.669651 0.602800 6 6 0 -1.987908 -0.664083 0.602874 7 1 0 -0.025076 -1.267584 -2.241701 8 1 0 -0.021483 1.267269 -2.241843 9 1 0 -2.551392 1.270390 1.319753 10 1 0 -2.554984 -1.263138 1.319894 11 8 0 -1.090566 2.661328 -0.322706 12 8 0 -1.098097 -2.658392 -0.322405 13 6 0 2.704626 -0.003870 -0.349431 14 6 0 2.127854 1.179096 0.401060 15 6 0 1.360196 0.735807 1.423637 16 6 0 1.357997 -0.739092 1.423822 17 6 0 2.124329 -1.184924 0.401355 18 1 0 2.419556 -0.003578 -1.415717 19 1 0 3.810749 -0.005516 -0.313642 20 1 0 2.343042 2.190207 0.112019 21 1 0 0.824526 1.318975 2.150696 22 1 0 0.820594 -1.320477 2.151028 23 1 0 2.336502 -2.196745 0.112567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498658 0.000000 3 C 2.475888 1.334114 0.000000 4 C 2.911331 2.475889 1.498658 0.000000 5 C 2.476020 2.872953 2.544505 1.499244 0.000000 6 C 1.499244 2.544505 2.872953 2.476020 1.333735 7 H 2.195215 1.092540 2.139026 3.492674 3.960979 8 H 3.492674 2.139026 1.092540 2.195215 3.508352 9 H 3.493045 3.961308 3.508838 2.196684 1.092959 10 H 2.196683 3.508837 3.961308 3.493045 2.138601 11 O 4.117124 3.567515 2.372771 1.209641 2.371745 12 O 1.209641 2.372770 3.567514 4.117124 3.566549 13 C 4.155219 3.475374 3.475356 4.155188 4.833478 14 C 4.308290 3.729882 3.279904 3.417323 4.150202 15 C 3.818815 3.725609 3.451342 3.207471 3.446055 16 C 3.207561 3.451358 3.725431 3.818484 3.720358 17 C 3.417213 3.279811 3.729700 4.308013 4.513865 18 H 4.022274 3.010630 3.010633 4.022279 4.892518 19 H 5.206021 4.528518 4.528528 5.206041 5.907471 20 H 5.099874 4.341780 3.605284 3.638163 4.614512 21 H 4.266031 4.344292 3.917982 3.242316 3.273646 22 H 3.242371 3.917967 4.344058 4.265584 3.772888 23 H 3.637846 3.605070 4.341538 5.099530 5.209676 6 7 8 9 10 6 C 0.000000 7 H 3.508352 0.000000 8 H 3.960980 2.534856 0.000000 9 H 2.138601 5.050499 4.368686 0.000000 10 H 1.092959 4.368685 5.050500 2.533530 0.000000 11 O 3.566550 4.500462 2.601811 2.601229 4.499343 12 O 2.371745 2.601811 4.500462 4.499342 2.601230 13 C 4.833491 3.553721 3.553686 5.660004 5.660025 14 C 4.514148 4.195895 3.407691 4.769453 5.360758 15 C 3.720637 4.400825 3.953129 3.949315 4.397177 16 C 3.445963 3.953259 4.400631 4.396837 3.949284 17 C 4.149985 3.407715 4.195742 5.360447 4.769255 18 H 4.892516 2.873358 2.873362 5.815163 5.815162 19 H 5.907464 4.474794 4.474812 6.691245 6.691233 20 H 5.210090 4.806694 3.461713 5.124468 6.113527 21 H 3.773334 5.167713 4.473567 3.477018 4.333431 22 H 3.273425 4.473704 5.167479 4.332886 3.476865 23 H 4.614106 3.461642 4.806530 6.113087 5.124050 11 12 13 14 15 11 O 0.000000 12 O 5.319725 0.000000 13 C 4.637616 4.637663 0.000000 14 C 3.616501 5.065222 1.515028 0.000000 15 C 3.572616 4.540094 2.344864 1.353318 0.000000 16 C 4.539678 3.572873 2.344864 2.306115 1.474901 17 C 5.064925 3.616486 1.515028 2.364022 2.306115 18 H 4.540634 4.540623 1.103735 2.187347 3.119434 19 H 5.579877 5.579839 1.106703 2.178586 3.094012 20 H 3.492937 5.961466 2.271047 1.073404 2.191258 21 H 3.403999 5.062821 3.396370 2.186197 1.075007 22 H 5.062279 3.404301 3.396369 3.319515 2.246902 23 H 5.961135 3.492676 2.271047 3.394563 3.357371 16 17 18 19 20 16 C 0.000000 17 C 1.353318 0.000000 18 H 3.119435 2.187347 0.000000 19 H 3.094012 2.178586 1.774821 0.000000 20 H 3.357370 3.394563 2.674421 2.675173 0.000000 21 H 2.246903 3.319516 4.124630 4.092037 2.687218 22 H 1.075007 2.186197 4.124630 4.092035 4.335932 23 H 2.191258 1.073405 2.674421 2.675172 4.386957 21 22 23 21 H 0.000000 22 H 2.639454 0.000000 23 H 4.335934 2.687219 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0097723 0.8328479 0.6045842 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0105482971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000247 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557701821589E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-07 Max=8.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150749 0.000016509 -0.000128571 2 6 -0.000429860 -0.000019260 -0.000272327 3 6 -0.000429832 0.000020521 -0.000272346 4 6 -0.000150878 -0.000016038 -0.000128591 5 6 0.000056934 0.000007549 0.000037203 6 6 0.000056945 -0.000007663 0.000037220 7 1 -0.000063863 0.000007161 -0.000015873 8 1 -0.000063889 -0.000006977 -0.000015872 9 1 0.000025946 -0.000004644 0.000002766 10 1 0.000025967 0.000004577 0.000002766 11 8 -0.000139726 -0.000019066 -0.000160869 12 8 -0.000139477 0.000019546 -0.000160801 13 6 0.000234017 -0.000000371 0.000177745 14 6 0.000260672 0.000001028 0.000197402 15 6 0.000260747 -0.000001769 0.000203157 16 6 0.000260870 0.000000940 0.000203239 17 6 0.000260863 -0.000001848 0.000197535 18 1 0.000017820 -0.000000035 0.000017745 19 1 0.000018011 -0.000000022 0.000009429 20 1 0.000022563 0.000000220 0.000017152 21 1 0.000022155 0.000000054 0.000017354 22 1 0.000022173 -0.000000124 0.000017366 23 1 0.000022591 -0.000000288 0.000017173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429860 RMS 0.000133621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 20 Maximum DWI gradient std dev = 0.018490233 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29943 NET REACTION COORDINATE UP TO THIS POINT = 8.98352 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195143 -1.453981 -0.394632 2 6 0 -0.533048 -0.666421 -1.484342 3 6 0 -0.531159 0.667637 -1.484418 4 6 0 -1.191023 1.457191 -0.394797 5 6 0 -1.983493 0.669647 0.604928 6 6 0 -1.985381 -0.664084 0.605003 7 1 0 -0.049124 -1.267534 -2.257756 8 1 0 -0.045534 1.267290 -2.257898 9 1 0 -2.542520 1.270403 1.326842 10 1 0 -2.546108 -1.263173 1.326983 11 8 0 -1.095059 2.661124 -0.327841 12 8 0 -1.102583 -2.658173 -0.327537 13 6 0 2.713516 -0.003885 -0.342358 14 6 0 2.137870 1.179091 0.408961 15 6 0 1.370529 0.735810 1.431723 16 6 0 1.368335 -0.739128 1.431911 17 6 0 2.134353 -1.184951 0.409261 18 1 0 2.425800 -0.003592 -1.408007 19 1 0 3.819647 -0.005527 -0.308990 20 1 0 2.353330 2.190155 0.120036 21 1 0 0.835161 1.318924 2.159008 22 1 0 0.831237 -1.320460 2.159346 23 1 0 2.346803 -2.196725 0.120593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498696 0.000000 3 C 2.475837 1.334059 0.000000 4 C 2.911175 2.475837 1.498696 0.000000 5 C 2.475967 2.872964 2.544532 1.499228 0.000000 6 C 1.499228 2.544532 2.872964 2.475968 1.333733 7 H 2.195303 1.092560 2.138994 3.492661 3.960987 8 H 3.492661 2.138994 1.092560 2.195303 3.508367 9 H 3.493016 3.961316 3.508857 2.196696 1.092967 10 H 2.196696 3.508857 3.961316 3.493017 2.138620 11 O 4.116864 3.567339 2.372688 1.209606 2.371783 12 O 1.209606 2.372687 3.567339 4.116864 3.566494 13 C 4.169308 3.504748 3.504733 4.169282 4.838687 14 C 4.322940 3.758233 3.312127 3.435825 4.157351 15 C 3.835809 3.754103 3.482088 3.227710 3.455058 16 C 3.227800 3.482108 3.753936 3.835491 3.728713 17 C 3.435719 3.312044 3.758065 4.322678 4.520450 18 H 4.030110 3.033142 3.033149 4.030123 4.893569 19 H 5.220486 4.556774 4.556785 5.220509 5.913336 20 H 5.112364 4.366375 3.634915 3.655779 4.621157 21 H 4.281614 4.368935 3.945321 3.262891 3.283525 22 H 3.262951 3.945315 4.368715 4.281183 3.781461 23 H 3.655477 3.634720 4.366153 5.112039 5.215566 6 7 8 9 10 6 C 0.000000 7 H 3.508366 0.000000 8 H 3.960987 2.534827 0.000000 9 H 2.138620 5.050494 4.368674 0.000000 10 H 1.092967 4.368673 5.050494 2.533578 0.000000 11 O 3.566494 4.500323 2.601807 2.601389 4.499344 12 O 2.371783 2.601806 4.500323 4.499343 2.601389 13 C 4.838698 3.591342 3.591314 5.660031 5.660049 14 C 4.520722 4.228510 3.447777 4.770419 5.361630 15 C 3.728982 4.431823 3.987607 3.950790 4.398517 16 C 3.454971 3.987737 4.431639 4.398186 3.950760 17 C 4.157141 3.447807 4.228372 5.361329 4.770225 18 H 4.893565 2.906007 2.906019 5.812630 5.812623 19 H 5.913327 4.511956 4.511976 6.691869 6.691855 20 H 5.215965 4.835420 3.501542 5.125590 6.114466 21 H 3.781893 5.194182 4.504148 3.479021 4.335029 22 H 3.283314 4.504290 5.193961 4.334498 3.478876 23 H 4.620764 3.501487 4.835276 6.114041 5.125181 11 12 13 14 15 11 O 0.000000 12 O 5.319302 0.000000 13 C 4.648411 4.648449 0.000000 14 C 3.631959 5.076176 1.515019 0.000000 15 C 3.589154 4.553065 2.344808 1.353275 0.000000 16 C 4.552664 3.589405 2.344808 2.306117 1.474939 17 C 5.075895 3.631943 1.515019 2.364045 2.306117 18 H 4.545758 4.545735 1.103806 2.187011 3.118393 19 H 5.591576 5.591532 1.106635 2.178795 3.094809 20 H 3.509101 5.970757 2.270980 1.073383 2.191241 21 H 3.422231 5.074944 3.396303 2.186153 1.074981 22 H 5.074419 3.422532 3.396302 3.319472 2.246891 23 H 5.970444 3.508849 2.270980 3.394546 3.357370 16 17 18 19 20 16 C 0.000000 17 C 1.353275 0.000000 18 H 3.118393 2.187011 0.000000 19 H 3.094808 2.178795 1.775007 0.000000 20 H 3.357369 3.394546 2.674451 2.674914 0.000000 21 H 2.246892 3.319473 4.123442 4.092962 2.687245 22 H 1.074981 2.186154 4.123443 4.092961 4.335893 23 H 2.191242 1.073383 2.674452 2.674913 4.386885 21 22 23 21 H 0.000000 22 H 2.639387 0.000000 23 H 4.335895 2.687247 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0077860 0.8257810 0.6016163 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4647635452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000270 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548736821150E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.07D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.00D-07 Max=8.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.20D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=2.35D-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 -0.000117873 0.000017551 -0.000102601 2 6 -0.000335942 -0.000017315 -0.000209701 3 6 -0.000335918 0.000018307 -0.000209718 4 6 -0.000117998 -0.000017174 -0.000102618 5 6 0.000071938 0.000009888 0.000036079 6 6 0.000071939 -0.000010048 0.000036096 7 1 -0.000051882 0.000006986 -0.000008504 8 1 -0.000051909 -0.000006838 -0.000008502 9 1 0.000027197 -0.000005645 -0.000000835 10 1 0.000027221 0.000005574 -0.000000836 11 8 -0.000130754 -0.000010942 -0.000149637 12 8 -0.000130550 0.000011383 -0.000149577 13 6 0.000172507 -0.000000281 0.000139189 14 6 0.000196745 0.000000682 0.000157036 15 6 0.000206304 -0.000001598 0.000169437 16 6 0.000206404 0.000000935 0.000169505 17 6 0.000196901 -0.000001312 0.000157143 18 1 0.000013335 -0.000000027 0.000014321 19 1 0.000012845 -0.000000016 0.000007251 20 1 0.000016682 0.000000237 0.000013392 21 1 0.000018045 0.000000054 0.000014831 22 1 0.000018059 -0.000000111 0.000014840 23 1 0.000016705 -0.000000288 0.000013409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335942 RMS 0.000106623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 24 Maximum DWI gradient std dev = 0.023799111 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29939 NET REACTION COORDINATE UP TO THIS POINT = 9.28291 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200930 -1.453951 -0.399481 2 6 0 -0.549030 -0.666373 -1.495351 3 6 0 -0.547143 0.667636 -1.495427 4 6 0 -1.196813 1.457180 -0.399648 5 6 0 -1.979608 0.669642 0.607650 6 6 0 -1.981495 -0.664088 0.607725 7 1 0 -0.072651 -1.267475 -2.273475 8 1 0 -0.069064 1.267299 -2.273618 9 1 0 -2.531579 1.270393 1.334996 10 1 0 -2.535164 -1.263192 1.335139 11 8 0 -1.100326 2.661108 -0.333861 12 8 0 -1.107843 -2.658139 -0.333555 13 6 0 2.721640 -0.003898 -0.335393 14 6 0 2.147284 1.179086 0.416884 15 6 0 1.380728 0.735811 1.440188 16 6 0 1.378539 -0.739162 1.440379 17 6 0 2.143774 -1.184977 0.417190 18 1 0 2.431258 -0.003605 -1.400378 19 1 0 3.827790 -0.005537 -0.304541 20 1 0 2.362830 2.190103 0.127937 21 1 0 0.845960 1.318870 2.167922 22 1 0 0.842044 -1.320441 2.168266 23 1 0 2.356318 -2.196704 0.128504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498727 0.000000 3 C 2.475816 1.334010 0.000000 4 C 2.911134 2.475816 1.498727 0.000000 5 C 2.475945 2.872995 2.544581 1.499210 0.000000 6 C 1.499210 2.544581 2.872995 2.475945 1.333732 7 H 2.195367 1.092583 2.138961 3.492666 3.961033 8 H 3.492665 2.138961 1.092583 2.195368 3.508429 9 H 3.493006 3.961367 3.508931 2.196697 1.092980 10 H 2.196697 3.508931 3.961367 3.493006 2.138629 11 O 4.116811 3.567227 2.372589 1.209578 2.371816 12 O 1.209578 2.372588 3.567227 4.116811 3.566506 13 C 4.182501 3.532939 3.532928 4.182482 4.841975 14 C 4.337035 3.785825 3.343419 3.453555 4.162590 15 C 3.852843 3.782522 3.512715 3.247935 3.462565 16 C 3.248025 3.512739 3.782365 3.852538 3.735682 17 C 3.453454 3.343345 3.785672 4.336789 4.525280 18 H 4.037089 3.054570 3.054581 4.037109 4.892972 19 H 5.234017 4.583806 4.583819 5.234044 5.917248 20 H 5.124225 4.390153 3.663489 3.672407 4.625871 21 H 4.297656 4.393945 3.973030 3.283970 3.292382 22 H 3.284037 3.973032 4.393738 4.297243 3.789152 23 H 3.672119 3.663314 4.389952 5.123919 5.219748 6 7 8 9 10 6 C 0.000000 7 H 3.508429 0.000000 8 H 3.961034 2.534777 0.000000 9 H 2.138629 5.050561 4.368763 0.000000 10 H 1.092980 4.368762 5.050561 2.533587 0.000000 11 O 3.566507 4.500220 2.601703 2.601472 4.499383 12 O 2.371816 2.601703 4.500219 4.499383 2.601473 13 C 4.841983 3.627789 3.627767 5.657767 5.657781 14 C 4.525541 4.260493 3.486944 4.768964 5.360339 15 C 3.735940 4.462819 4.022031 3.950062 4.397870 16 C 3.462481 4.022161 4.462647 4.397549 3.950032 17 C 4.162387 3.486979 4.260371 5.360050 4.768774 18 H 4.892964 2.937555 2.937576 5.808192 5.808181 19 H 5.917238 4.547815 4.547839 6.690116 6.690099 20 H 5.220130 4.863455 3.540217 5.124265 6.113340 21 H 3.789569 5.221018 4.535108 3.479063 4.335039 22 H 3.292182 4.535255 5.220810 4.334523 3.478924 23 H 4.625492 3.540178 4.863331 6.112930 5.123866 11 12 13 14 15 11 O 0.000000 12 O 5.319252 0.000000 13 C 4.659365 4.659393 0.000000 14 C 3.647872 5.087564 1.515011 0.000000 15 C 3.606889 4.567061 2.344760 1.353238 0.000000 16 C 4.566676 3.607133 2.344760 2.306120 1.474974 17 C 5.087300 3.647854 1.515011 2.364066 2.306120 18 H 4.550850 4.550813 1.103864 2.186742 3.117557 19 H 5.603407 5.603357 1.106580 2.178964 3.095446 20 H 3.525414 5.980301 2.270916 1.073362 2.191231 21 H 3.442172 5.088352 3.396244 2.186119 1.074957 22 H 5.087845 3.442471 3.396244 3.319431 2.246875 23 H 5.980008 3.525171 2.270916 3.394528 3.357370 16 17 18 19 20 16 C 0.000000 17 C 1.353238 0.000000 18 H 3.117557 2.186742 0.000000 19 H 3.095446 2.178964 1.775151 0.000000 20 H 3.357369 3.394528 2.674469 2.674692 0.000000 21 H 2.246876 3.319432 4.122484 4.093707 2.687282 22 H 1.074956 2.186120 4.122485 4.093706 4.335857 23 H 2.191232 1.073362 2.674469 2.674691 4.386812 21 22 23 21 H 0.000000 22 H 2.639313 0.000000 23 H 4.335858 2.687283 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0056895 0.8190313 0.5987750 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9382160553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000294 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541670491754E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.04D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.97D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=2.32D-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 -0.000090749 0.000018194 -0.000078133 2 6 -0.000256801 -0.000015234 -0.000157481 3 6 -0.000256782 0.000015998 -0.000157500 4 6 -0.000090868 -0.000017895 -0.000078145 5 6 0.000084150 0.000013349 0.000033449 6 6 0.000084140 -0.000013547 0.000033469 7 1 -0.000041694 0.000006768 -0.000002563 8 1 -0.000041719 -0.000006649 -0.000002560 9 1 0.000028944 -0.000007004 -0.000005244 10 1 0.000028972 0.000006928 -0.000005246 11 8 -0.000120089 -0.000006223 -0.000135734 12 8 -0.000119919 0.000006621 -0.000135683 13 6 0.000121122 -0.000000206 0.000106878 14 6 0.000142751 0.000000286 0.000122910 15 6 0.000157754 -0.000001353 0.000138193 16 6 0.000157835 0.000000838 0.000138250 17 6 0.000142879 -0.000000756 0.000122995 18 1 0.000009444 -0.000000021 0.000011535 19 1 0.000008449 -0.000000011 0.000005388 20 1 0.000011822 0.000000218 0.000010301 21 1 0.000014253 0.000000027 0.000012300 22 1 0.000014266 -0.000000072 0.000012307 23 1 0.000011841 -0.000000256 0.000010314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256801 RMS 0.000083915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 30 Maximum DWI gradient std dev = 0.032106922 at pt 289 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 9.58224 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206324 -1.453986 -0.404415 2 6 0 -0.564405 -0.666328 -1.506136 3 6 0 -0.562519 0.667637 -1.506213 4 6 0 -1.202211 1.457233 -0.404583 5 6 0 -1.973981 0.669636 0.611111 6 6 0 -1.975866 -0.664095 0.611188 7 1 0 -0.095476 -1.267402 -2.288829 8 1 0 -0.091892 1.267294 -2.288974 9 1 0 -2.518026 1.270357 1.344457 10 1 0 -2.521607 -1.263192 1.344602 11 8 0 -1.106434 2.661309 -0.340858 12 8 0 -1.113944 -2.658320 -0.340549 13 6 0 2.728739 -0.003910 -0.328581 14 6 0 2.155862 1.179081 0.424799 15 6 0 1.390557 0.735810 1.449000 16 6 0 1.388373 -0.739194 1.449195 17 6 0 2.152360 -1.185000 0.425111 18 1 0 2.435603 -0.003616 -1.392861 19 1 0 3.834916 -0.005545 -0.300400 20 1 0 2.371320 2.190053 0.135700 21 1 0 0.856690 1.318811 2.177407 22 1 0 0.852784 -1.320417 2.177758 23 1 0 2.364823 -2.196683 0.136279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498751 0.000000 3 C 2.475829 1.333966 0.000000 4 C 2.911222 2.475829 1.498752 0.000000 5 C 2.475957 2.873054 2.544659 1.499191 0.000000 6 C 1.499190 2.544659 2.873055 2.475957 1.333732 7 H 2.195407 1.092608 2.138924 3.492690 3.961130 8 H 3.492690 2.138924 1.092609 2.195408 3.508553 9 H 3.493016 3.961473 3.509073 2.196686 1.092999 10 H 2.196686 3.509073 3.961473 3.493017 2.138627 11 O 4.116998 3.567189 2.372472 1.209559 2.371845 12 O 1.209559 2.372471 3.567188 4.116998 3.566597 13 C 4.194424 3.559527 3.559519 4.194411 4.842754 14 C 4.350280 3.812335 3.373423 3.470144 4.165315 15 C 3.869644 3.810603 3.542942 3.267823 3.467932 16 C 3.267912 3.542969 3.810458 3.869355 3.740670 17 C 3.470047 3.373359 3.812198 4.350051 4.527799 18 H 4.042800 3.074421 3.074438 4.042829 4.890154 19 H 5.246227 4.609171 4.609186 5.246258 5.918616 20 H 5.135201 4.412824 3.690670 3.687690 4.628102 21 H 4.313958 4.419138 4.000905 3.305285 3.299608 22 H 3.305357 4.000917 4.418946 4.313564 3.795431 23 H 3.687417 3.690514 4.412646 5.134917 5.221731 6 7 8 9 10 6 C 0.000000 7 H 3.508553 0.000000 8 H 3.961131 2.534699 0.000000 9 H 2.138627 5.050717 4.368976 0.000000 10 H 1.092999 4.368976 5.050717 2.533552 0.000000 11 O 3.566597 4.500155 2.601486 2.601466 4.499467 12 O 2.371845 2.601485 4.500155 4.499466 2.601467 13 C 4.842759 3.662673 3.662658 5.652553 5.652562 14 C 4.528048 4.291571 3.524875 4.764381 5.356253 15 C 3.740918 4.493609 4.056178 3.946352 4.394535 16 C 3.467853 4.056308 4.493449 4.394226 3.946322 17 C 4.165120 3.524915 4.291465 5.355977 4.764194 18 H 4.890144 2.967537 2.967569 5.801238 5.801221 19 H 5.918604 4.581933 4.581961 6.685309 6.685289 20 H 5.222095 4.890544 3.577421 5.119828 6.109589 21 H 3.795831 5.248084 4.566292 3.476329 4.332805 22 H 3.299419 4.566444 5.247890 4.332304 3.476196 23 H 4.627737 3.577399 4.890443 6.109196 5.119438 11 12 13 14 15 11 O 0.000000 12 O 5.319635 0.000000 13 C 4.670342 4.670359 0.000000 14 C 3.664124 5.099318 1.515004 0.000000 15 C 3.625756 4.582045 2.344720 1.353206 0.000000 16 C 4.581678 3.625993 2.344719 2.306123 1.475006 17 C 5.099073 3.664104 1.515004 2.364084 2.306124 18 H 4.555718 4.555667 1.103912 2.186531 3.116897 19 H 5.615219 5.615162 1.106537 2.179100 3.095949 20 H 3.541746 5.990042 2.270855 1.073343 2.191227 21 H 3.463787 5.103046 3.396194 2.186094 1.074933 22 H 5.102559 3.464084 3.396194 3.319393 2.246855 23 H 5.989772 3.541511 2.270855 3.394509 3.357372 16 17 18 19 20 16 C 0.000000 17 C 1.353206 0.000000 18 H 3.116897 2.186531 0.000000 19 H 3.095948 2.179100 1.775261 0.000000 20 H 3.357372 3.394509 2.674476 2.674500 0.000000 21 H 2.246857 3.319394 4.121723 4.094298 2.687328 22 H 1.074933 2.186094 4.121723 4.094297 4.335822 23 H 2.191227 1.073343 2.674476 2.674499 4.386741 21 22 23 21 H 0.000000 22 H 2.639231 0.000000 23 H 4.335824 2.687330 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0034644 0.8127305 0.5961335 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4403806032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000317 -0.000001 0.000365 Rot= 1.000000 0.000000 -0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.536188525183E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.01D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.92D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069208 0.000017616 -0.000054639 2 6 -0.000191565 -0.000013094 -0.000114590 3 6 -0.000191554 0.000013672 -0.000114610 4 6 -0.000069315 -0.000017377 -0.000054647 5 6 0.000093237 0.000018324 0.000028591 6 6 0.000093206 -0.000018550 0.000028610 7 1 -0.000033203 0.000006506 0.000002097 8 1 -0.000033228 -0.000006412 0.000002100 9 1 0.000031233 -0.000008821 -0.000010812 10 1 0.000031266 0.000008740 -0.000010817 11 8 -0.000107600 -0.000006307 -0.000119286 12 8 -0.000107445 0.000006654 -0.000119241 13 6 0.000078777 -0.000000144 0.000080033 14 6 0.000097761 -0.000000179 0.000094391 15 6 0.000115651 -0.000001034 0.000109938 16 6 0.000115716 0.000000647 0.000109987 17 6 0.000097867 -0.000000156 0.000094457 18 1 0.000006140 -0.000000015 0.000009328 19 1 0.000004721 -0.000000006 0.000003813 20 1 0.000007856 0.000000165 0.000007788 21 1 0.000010901 -0.000000027 0.000009852 22 1 0.000010912 -0.000000007 0.000009858 23 1 0.000007872 -0.000000192 0.000007798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191565 RMS 0.000065225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 38 Maximum DWI gradient std dev = 0.045824503 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29923 NET REACTION COORDINATE UP TO THIS POINT = 9.88147 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211126 -1.454090 -0.409393 2 6 0 -0.578957 -0.666286 -1.516659 3 6 0 -0.577074 0.667640 -1.516736 4 6 0 -1.207018 1.457354 -0.409563 5 6 0 -1.966201 0.669627 0.615443 6 6 0 -1.968083 -0.664105 0.615520 7 1 0 -0.117379 -1.267315 -2.303784 8 1 0 -0.113800 1.267272 -2.303930 9 1 0 -2.501302 1.270294 1.355419 10 1 0 -2.504879 -1.263173 1.355565 11 8 0 -1.113360 2.661744 -0.348863 12 8 0 -1.120863 -2.658732 -0.348550 13 6 0 2.734431 -0.003921 -0.322020 14 6 0 2.163267 1.179076 0.432639 15 6 0 1.399708 0.735809 1.458109 16 6 0 1.397529 -0.739224 1.458308 17 6 0 2.159774 -1.185022 0.432957 18 1 0 2.438369 -0.003627 -1.385532 19 1 0 3.840645 -0.005552 -0.296744 20 1 0 2.378463 2.190006 0.143259 21 1 0 0.867070 1.318748 2.187432 22 1 0 0.863173 -1.320389 2.187789 23 1 0 2.371983 -2.196661 0.143850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498770 0.000000 3 C 2.475877 1.333927 0.000000 4 C 2.911448 2.475878 1.498770 0.000000 5 C 2.476005 2.873146 2.544772 1.499170 0.000000 6 C 1.499169 2.544772 2.873146 2.476006 1.333733 7 H 2.195423 1.092637 2.138881 3.492737 3.961284 8 H 3.492736 2.138881 1.092637 2.195423 3.508747 9 H 3.493048 3.961639 3.509291 2.196662 1.093023 10 H 2.196662 3.509290 3.961639 3.493049 2.138614 11 O 4.117441 3.567228 2.372337 1.209550 2.371867 12 O 1.209550 2.372337 3.567228 4.117440 3.566771 13 C 4.204527 3.583912 3.583908 4.204522 4.840293 14 C 4.362237 3.837305 3.401631 3.485049 4.164788 15 C 3.885831 3.837998 3.572397 3.286921 3.470419 16 C 3.287009 3.572428 3.837865 3.885559 3.742988 17 C 3.484957 3.401578 3.837186 4.362027 4.527327 18 H 4.046667 3.092017 3.092040 4.046706 4.884404 19 H 5.256553 4.632239 4.632257 5.256589 5.916706 20 H 5.144902 4.433967 3.715963 3.701090 4.627160 21 H 4.330246 4.444281 4.028691 3.326475 3.304531 22 H 3.326553 4.028712 4.444106 4.329872 3.799710 23 H 3.700832 3.715828 4.433813 5.144642 5.220905 6 7 8 9 10 6 C 0.000000 7 H 3.508746 0.000000 8 H 3.961284 2.534590 0.000000 9 H 2.138614 5.050971 4.369326 0.000000 10 H 1.093023 4.369326 5.050972 2.533469 0.000000 11 O 3.566771 4.500133 2.601146 2.601364 4.499597 12 O 2.371867 2.601146 4.500133 4.499597 2.601364 13 C 4.840295 3.695452 3.695445 5.643609 5.643613 14 C 4.527562 4.321364 3.561126 4.755844 5.348641 15 C 3.743225 4.523925 4.089755 3.938795 4.387738 16 C 3.470343 4.089885 4.523779 4.387441 3.938765 17 C 4.164600 3.561172 4.321277 5.348378 4.755660 18 H 4.884390 2.995320 2.995364 5.791031 5.791008 19 H 5.916691 4.613698 4.613731 6.676655 6.676631 20 H 5.221249 4.916332 3.612693 5.111488 6.102554 21 H 3.800093 5.275213 4.597508 3.469946 4.327627 22 H 3.304353 4.597665 5.275036 4.327144 3.469819 23 H 4.626810 3.612688 4.916256 6.102179 5.111109 11 12 13 14 15 11 O 0.000000 12 O 5.320482 0.000000 13 C 4.681024 4.681027 0.000000 14 C 3.680399 5.111217 1.514998 0.000000 15 C 3.645529 4.597848 2.344684 1.353181 0.000000 16 C 4.597501 3.645758 2.344684 2.306128 1.475035 17 C 5.110994 3.680374 1.514998 2.364101 2.306129 18 H 4.560007 4.559940 1.103952 2.186370 3.116388 19 H 5.626664 5.626598 1.106504 2.179206 3.096336 20 H 3.557745 5.999786 2.270796 1.073326 2.191228 21 H 3.486908 5.118929 3.396150 2.186077 1.074911 22 H 5.118464 3.487202 3.396150 3.319356 2.246832 23 H 5.999540 3.557519 2.270796 3.394491 3.357377 16 17 18 19 20 16 C 0.000000 17 C 1.353181 0.000000 18 H 3.116388 2.186370 0.000000 19 H 3.096336 2.179206 1.775342 0.000000 20 H 3.357376 3.394491 2.674475 2.674333 0.000000 21 H 2.246833 3.319357 4.121132 4.094758 2.687385 22 H 1.074910 2.186077 4.121132 4.094757 4.335791 23 H 2.191229 1.073327 2.674475 2.674332 4.386673 21 22 23 21 H 0.000000 22 H 2.639141 0.000000 23 H 4.335792 2.687387 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0011006 0.8070617 0.5937960 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9847693380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000335 -0.000001 0.000405 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.532000376114E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.99D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.87D-08 Max=8.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=2.24D-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 -0.000053058 0.000014918 -0.000031863 2 6 -0.000139475 -0.000011051 -0.000080050 3 6 -0.000139464 0.000011478 -0.000080067 4 6 -0.000053155 -0.000014721 -0.000031866 5 6 0.000098704 0.000025074 0.000020902 6 6 0.000098650 -0.000025317 0.000020923 7 1 -0.000026329 0.000006214 0.000005646 8 1 -0.000026353 -0.000006141 0.000005650 9 1 0.000034015 -0.000011143 -0.000017744 10 1 0.000034055 0.000011055 -0.000017751 11 8 -0.000093237 -0.000012530 -0.000100520 12 8 -0.000093082 0.000012818 -0.000100485 13 6 0.000044553 -0.000000095 0.000057984 14 6 0.000061123 -0.000000757 0.000071052 15 6 0.000080621 -0.000000625 0.000085101 16 6 0.000080669 0.000000346 0.000085141 17 6 0.000061215 0.000000533 0.000071103 18 1 0.000003399 -0.000000010 0.000007686 19 1 0.000001544 -0.000000002 0.000002482 20 1 0.000004673 0.000000077 0.000005776 21 1 0.000008117 -0.000000117 0.000007557 22 1 0.000008126 0.000000093 0.000007559 23 1 0.000004686 -0.000000095 0.000005783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139475 RMS 0.000050386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 36 Maximum DWI gradient std dev = 0.069033427 at pt 579 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29910 NET REACTION COORDINATE UP TO THIS POINT = 10.18057 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001214 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 -1.014599 -1.463592 -0.282697 2 6 0 0.003230 -0.705635 -1.058847 3 6 0 0.004987 0.705288 -1.059154 4 6 0 -1.010457 1.466234 -0.282973 5 6 0 -1.958785 0.669529 0.563711 6 6 0 -1.960636 -0.664078 0.563865 7 1 0 0.407165 -1.244416 -1.921681 8 1 0 0.410685 1.242804 -1.921913 9 1 0 -2.645499 1.267797 1.167408 10 1 0 -2.649002 -1.260297 1.167707 11 8 0 -1.079837 2.678572 -0.319684 12 8 0 -1.087509 -2.675710 -0.319452 13 6 0 2.464405 -0.003512 -0.524482 14 6 0 1.688835 1.152805 0.091789 15 6 0 1.204525 0.698005 1.349304 16 6 0 1.202254 -0.700786 1.349350 17 6 0 1.684891 -1.157273 0.091727 18 1 0 2.513630 -0.003533 -1.622839 19 1 0 3.517598 -0.005349 -0.173461 20 1 0 1.868031 2.181267 -0.177030 21 1 0 0.814517 1.331417 2.128727 22 1 0 0.810233 -1.332875 2.128833 23 1 0 1.861277 -2.186355 -0.176638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487577 0.000000 3 C 2.519223 1.410924 0.000000 4 C 2.929829 2.519237 1.487488 0.000000 5 C 2.481552 2.893661 2.547816 1.500313 0.000000 6 C 1.500292 2.547880 2.893618 2.481573 1.333609 7 H 2.180761 1.094501 2.169574 3.470251 3.929132 8 H 3.470309 2.169635 1.094471 2.180755 3.481574 9 H 3.496158 3.983266 3.507002 2.194617 1.092680 10 H 2.194601 3.507068 3.983226 3.496180 2.136689 11 O 4.142843 3.629360 2.370128 1.214876 2.364147 12 O 1.214865 2.370150 3.629305 4.142822 3.567874 13 C 3.780709 2.614556 2.614767 3.780628 4.604536 14 C 3.780785 2.760259 2.088130 2.743148 3.709636 15 C 3.501492 3.035211 2.690653 2.856685 3.259524 16 C 2.856553 2.690185 3.035026 3.500935 3.533717 17 C 2.742494 2.087051 2.759663 3.779959 4.103212 18 H 4.046746 2.667048 2.667107 4.046560 5.023595 19 H 4.762270 3.691218 3.691597 4.762439 5.566834 20 H 4.648196 3.548139 2.535269 2.967860 4.180738 21 H 4.119795 3.868901 3.348128 3.027376 3.252472 22 H 3.026976 3.347535 3.868565 4.119070 3.758549 23 H 2.967204 2.534397 3.547711 4.647534 4.826703 6 7 8 9 10 6 C 0.000000 7 H 3.481554 0.000000 8 H 3.929180 2.487223 0.000000 9 H 2.136689 5.017215 4.345663 0.000000 10 H 1.092680 4.345656 5.017265 2.528096 0.000000 11 O 3.567882 4.490814 2.617293 2.579346 4.493251 12 O 2.364162 2.617210 4.490792 4.493254 2.579399 13 C 4.604545 2.779253 2.779187 5.530807 5.530818 14 C 4.103969 3.382811 2.386789 4.467285 5.079124 15 C 3.534181 3.886918 3.409963 3.896208 4.326384 16 C 3.259173 3.409890 3.886552 4.325924 3.895924 17 C 3.708911 2.386209 3.382117 5.078418 4.466652 18 H 5.023650 2.462985 2.462758 6.001531 6.001615 19 H 5.566742 3.777083 3.777284 6.434484 6.434328 20 H 4.827381 4.112572 2.459510 4.797280 5.835776 21 H 3.759291 4.817329 4.071685 3.591642 4.431310 22 H 3.251789 4.071481 4.816877 4.430566 3.591009 23 H 4.180035 2.459038 4.112096 5.835122 4.796610 11 12 13 14 15 11 O 0.000000 12 O 5.354288 0.000000 13 C 4.449401 4.449581 0.000000 14 C 3.187918 4.747077 1.522618 0.000000 15 C 3.453473 4.406827 2.364423 1.422232 0.000000 16 C 4.406095 3.453729 2.364416 2.292165 1.398793 17 C 4.746229 3.187620 1.522669 2.310082 2.292228 18 H 4.669573 4.669855 1.099460 2.226512 3.322581 19 H 5.325525 5.325331 1.110150 2.180837 2.857241 20 H 2.992923 5.687331 2.291210 1.078011 2.229350 21 H 3.376110 5.066394 3.397599 2.223837 1.077412 22 H 5.065502 3.376201 3.397583 3.331681 2.210794 23 H 5.686663 2.992524 2.291193 3.354368 3.328567 16 17 18 19 20 16 C 0.000000 17 C 1.422299 0.000000 18 H 3.322616 2.226581 0.000000 19 H 2.857167 2.180841 1.763137 0.000000 20 H 3.328562 3.354344 2.698243 2.739046 0.000000 21 H 2.210795 3.331741 4.329356 3.793897 2.673696 22 H 1.077410 2.223885 4.329407 3.793772 4.334183 23 H 2.229320 1.078027 2.698477 2.738649 4.367628 21 22 23 21 H 0.000000 22 H 2.664296 0.000000 23 H 4.334182 2.673634 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0630825 1.0508684 0.6839765 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.1179807042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= -0.006211 0.000009 -0.005201 Rot= 0.999998 0.000003 0.001765 0.000000 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464758450589E-01 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.27D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.77D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.31D-06 Max=5.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=9.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.25D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=4.29D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.35D-09 Max=1.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=3.21D-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 0.000433244 -0.000157053 -0.000088192 2 6 0.010124211 -0.005227324 0.007358292 3 6 0.010127401 0.005210632 0.007354888 4 6 0.000445733 0.000151455 -0.000095163 5 6 0.000209622 -0.000027603 -0.000451513 6 6 0.000208109 0.000025424 -0.000453929 7 1 -0.000767440 0.000349556 -0.000291568 8 1 -0.000771260 -0.000349962 -0.000286849 9 1 0.000001375 0.000007331 -0.000045834 10 1 0.000001096 -0.000007373 -0.000046428 11 8 -0.000423250 0.000065341 -0.000023926 12 8 -0.000422591 -0.000062981 -0.000022054 13 6 0.001172686 0.000002290 -0.000366160 14 6 -0.009564189 -0.001352891 -0.009485450 15 6 -0.001167656 -0.003429713 0.002872098 16 6 -0.001164756 0.003434746 0.002874231 17 6 -0.009563438 0.001374025 -0.009490759 18 1 0.000357438 -0.000002029 -0.000004288 19 1 -0.000133069 0.000001732 0.000258628 20 1 0.000007931 -0.000120255 0.000108962 21 1 0.000437874 0.000059472 0.000108118 22 1 0.000439598 -0.000061129 0.000108333 23 1 0.000011329 0.000116309 0.000108562 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127401 RMS 0.003367307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006270 at pt 1 Maximum DWI gradient std dev = 0.021238874 at pt 1 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 = 0.29953 NET REACTION COORDINATE UP TO THIS POINT = 0.29953 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013925 -1.463695 -0.282917 2 6 0 0.019473 -0.713695 -1.046731 3 6 0 0.021239 0.713312 -1.047042 4 6 0 -1.009772 1.466333 -0.283196 5 6 0 -1.958498 0.669502 0.563027 6 6 0 -1.960354 -0.664054 0.563178 7 1 0 0.393731 -1.240011 -1.930884 8 1 0 0.397235 1.238440 -1.931107 9 1 0 -2.645398 1.267824 1.166564 10 1 0 -2.648912 -1.260325 1.166855 11 8 0 -1.080366 2.678778 -0.319696 12 8 0 -1.088038 -2.675914 -0.319462 13 6 0 2.466277 -0.003512 -0.525009 14 6 0 1.673323 1.150407 0.076613 15 6 0 1.202736 0.692223 1.353823 16 6 0 1.200477 -0.694999 1.353869 17 6 0 1.669384 -1.154839 0.076547 18 1 0 2.520633 -0.003560 -1.623723 19 1 0 3.515840 -0.005326 -0.168309 20 1 0 1.868780 2.180826 -0.175368 21 1 0 0.822680 1.333316 2.131758 22 1 0 0.818408 -1.334805 2.131872 23 1 0 1.862073 -2.185925 -0.174958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487892 0.000000 3 C 2.528796 1.427008 0.000000 4 C 2.930031 2.528805 1.487779 0.000000 5 C 2.481606 2.901194 2.552176 1.500371 0.000000 6 C 1.500343 2.552251 2.901147 2.481633 1.333557 7 H 2.178835 1.094899 2.176097 3.465400 3.924132 8 H 3.465463 2.176156 1.094853 2.178810 3.477624 9 H 3.496269 3.990819 3.509771 2.194649 1.092739 10 H 2.194626 3.509850 3.990776 3.496297 2.136706 11 O 4.143169 3.639657 2.367620 1.215047 2.363790 12 O 1.215033 2.367658 3.639605 4.143145 3.567674 13 C 3.781871 2.600654 2.600878 3.781777 4.606018 14 C 3.766177 2.733495 2.045247 2.725485 3.695672 15 C 3.498640 3.023139 2.675917 2.859068 3.258723 16 C 2.858940 2.675444 3.022965 3.498076 3.530781 17 C 2.724840 2.044154 2.732915 3.765347 4.089794 18 H 4.052512 2.663270 2.663350 4.052327 5.029662 19 H 4.760120 3.673961 3.674350 4.760267 5.564047 20 H 4.648019 3.543650 2.515316 2.967859 4.180595 21 H 4.126384 3.864995 3.336387 3.034398 3.261367 22 H 3.034018 3.335804 3.864681 4.125672 3.766926 23 H 2.967260 2.514482 3.543272 4.647386 4.826473 6 7 8 9 10 6 C 0.000000 7 H 3.477612 0.000000 8 H 3.924177 2.478454 0.000000 9 H 2.136706 5.011958 4.342125 0.000000 10 H 1.092739 4.342128 5.012006 2.528151 0.000000 11 O 3.567684 4.486179 2.618115 2.578582 4.492962 12 O 2.363804 2.618041 4.486157 4.492963 2.578635 13 C 4.606031 2.793002 2.792936 5.532354 5.532372 14 C 4.090552 3.373648 2.380565 4.455685 5.067738 15 C 3.531252 3.895807 3.426068 3.895449 4.322336 16 C 3.258374 3.426000 3.895439 4.321865 3.895171 17 C 3.694953 2.379984 3.372954 5.067029 4.455062 18 H 5.029714 2.479288 2.479086 6.007495 6.007577 19 H 5.563964 3.791923 3.792111 6.431458 6.431318 20 H 4.827116 4.118219 2.477126 4.797099 5.835462 21 H 3.767653 4.828153 4.086180 3.600480 4.439590 22 H 3.260710 4.085991 4.827709 4.438857 3.599876 23 H 4.179938 2.476703 4.117776 5.834840 4.796475 11 12 13 14 15 11 O 0.000000 12 O 5.354698 0.000000 13 C 4.451462 4.451644 0.000000 14 C 3.174238 4.735263 1.523895 0.000000 15 C 3.458269 4.403620 2.368668 1.436192 0.000000 16 C 4.402890 3.458520 2.368667 2.293575 1.387223 17 C 4.734423 3.173935 1.523962 2.305249 2.293651 18 H 4.675748 4.676011 1.100058 2.222773 3.329676 19 H 5.324702 5.324526 1.108522 2.188738 2.855505 20 H 2.994370 5.687834 2.291416 1.078639 2.235615 21 H 3.382525 5.072795 3.398077 2.231741 1.077324 22 H 5.071921 3.382624 3.398062 3.336352 2.204974 23 H 5.687199 2.994014 2.291402 3.351122 3.325000 16 17 18 19 20 16 C 0.000000 17 C 1.436273 0.000000 18 H 3.329708 2.222833 0.000000 19 H 2.855448 2.188775 1.763142 0.000000 20 H 3.324990 3.351101 2.700775 2.737173 0.000000 21 H 2.204972 3.336423 4.332888 3.786209 2.671221 22 H 1.077319 2.231795 4.332929 3.786091 4.334316 23 H 2.235594 1.078666 2.700988 2.736787 4.366756 21 22 23 21 H 0.000000 22 H 2.668125 0.000000 23 H 4.334320 2.671161 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0636849 1.0541968 0.6851857 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.3086975775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= -0.000037 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.427733949270E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=8.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.80D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.36D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.26D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.84D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.56D-07 Max=9.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=2.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=3.84D-08 Max=5.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.36D-09 Max=9.50D-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 0.000833951 -0.000318954 -0.000104927 2 6 0.020463064 -0.009823977 0.014873075 3 6 0.020476927 0.009769264 0.014862034 4 6 0.000837615 0.000316632 -0.000105634 5 6 0.000348927 -0.000039456 -0.000916322 6 6 0.000345911 0.000038181 -0.000918080 7 1 -0.001434639 0.000587281 -0.000743597 8 1 -0.001435612 -0.000582882 -0.000744205 9 1 0.000011635 0.000007919 -0.000082789 10 1 0.000011083 -0.000007860 -0.000083076 11 8 -0.000927172 0.000239959 -0.000052712 12 8 -0.000927195 -0.000236606 -0.000051597 13 6 0.002232549 -0.000003739 -0.000855612 14 6 -0.019508818 -0.003020402 -0.018527744 15 6 -0.002140229 -0.006054900 0.005264421 16 6 -0.002124009 0.006060129 0.005262398 17 6 -0.019508653 0.003072848 -0.018537620 18 1 0.000763120 -0.000001494 -0.000065400 19 1 -0.000239510 0.000000587 0.000565205 20 1 0.000040438 -0.000158015 0.000195657 21 1 0.000918486 0.000176650 0.000284546 22 1 0.000918163 -0.000179760 0.000284397 23 1 0.000043966 0.000158594 0.000197583 ------------------------------------------------------------------- Cartesian Forces: Max 0.020476927 RMS 0.006699196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012601 at pt 13 Maximum DWI gradient std dev = 0.011927587 at pt 12 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 = 0.29943 NET REACTION COORDINATE UP TO THIS POINT = 0.59896 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013245 -1.463941 -0.282939 2 6 0 0.036077 -0.721517 -1.034589 3 6 0 0.037856 0.721091 -1.034908 4 6 0 -1.009090 1.466578 -0.283218 5 6 0 -1.958238 0.669469 0.562267 6 6 0 -1.960096 -0.664021 0.562416 7 1 0 0.380700 -1.235071 -1.939094 8 1 0 0.384197 1.233538 -1.939322 9 1 0 -2.645263 1.267841 1.165790 10 1 0 -2.648780 -1.260341 1.166079 11 8 0 -1.080951 2.678943 -0.319744 12 8 0 -1.088622 -2.676076 -0.319510 13 6 0 2.468004 -0.003516 -0.525707 14 6 0 1.657431 1.147919 0.061688 15 6 0 1.201051 0.687391 1.357959 16 6 0 1.198805 -0.690163 1.358003 17 6 0 1.653494 -1.152308 0.061615 18 1 0 2.528093 -0.003574 -1.624563 19 1 0 3.513601 -0.005321 -0.162628 20 1 0 1.869257 2.179877 -0.173761 21 1 0 0.831696 1.335391 2.134934 22 1 0 0.827418 -1.336911 2.135046 23 1 0 1.862581 -2.184972 -0.173334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489042 0.000000 3 C 2.538628 1.442609 0.000000 4 C 2.930522 2.538640 1.488921 0.000000 5 C 2.481697 2.908966 2.556956 1.500370 0.000000 6 C 1.500342 2.557037 2.908916 2.481725 1.333491 7 H 2.176767 1.095733 2.182123 3.460108 3.918509 8 H 3.460179 2.182194 1.095682 2.176749 3.473201 9 H 3.496417 3.998600 3.512995 2.194580 1.092837 10 H 2.194558 3.513080 3.998554 3.496446 2.136727 11 O 4.143600 3.649916 2.365666 1.215042 2.363379 12 O 1.215027 2.365711 3.649862 4.143576 3.567413 13 C 3.782971 2.586263 2.586495 3.782876 4.607408 14 C 3.751412 2.706549 2.001932 2.707552 3.681380 15 C 3.496267 3.011058 2.660821 2.860999 3.257998 16 C 2.860872 2.660341 3.010891 3.495703 3.528274 17 C 2.706904 2.000820 2.705970 3.750577 4.076044 18 H 4.058781 2.659634 2.659720 4.058598 5.036107 19 H 4.757560 3.656012 3.656412 4.757705 5.560740 20 H 4.647380 3.538313 2.494726 2.967433 4.180046 21 H 4.133543 3.861316 3.324973 3.041900 3.271156 22 H 3.041517 3.324382 3.861009 4.132833 3.776118 23 H 2.966863 2.493908 3.537956 4.646761 4.825723 6 7 8 9 10 6 C 0.000000 7 H 3.473180 0.000000 8 H 3.918563 2.468611 0.000000 9 H 2.136727 5.006129 4.338263 0.000000 10 H 1.092837 4.338259 5.006186 2.528184 0.000000 11 O 3.567423 4.480873 2.618947 2.577808 4.492629 12 O 2.363393 2.618866 4.480856 4.492630 2.577862 13 C 4.607423 2.805571 2.805505 5.533806 5.533826 14 C 4.076807 3.363304 2.373288 4.443714 5.055972 15 C 3.528746 3.903766 3.440579 3.894610 4.318759 16 C 3.257652 3.440504 3.903404 4.318285 3.894336 17 C 3.680660 2.372696 3.362607 5.055258 4.443093 18 H 5.036160 2.495357 2.495157 6.013832 6.013914 19 H 5.560659 3.805677 3.805862 6.427849 6.427712 20 H 4.826350 4.122386 2.493625 4.796571 5.834632 21 H 3.776845 4.838220 4.100023 3.610131 4.448620 22 H 3.270501 4.099822 4.837781 4.447887 3.609531 23 H 4.179412 2.493229 4.121959 5.834023 4.795973 11 12 13 14 15 11 O 0.000000 12 O 5.355024 0.000000 13 C 4.453435 4.453615 0.000000 14 C 3.160421 4.723247 1.525733 0.000000 15 C 3.462441 4.401070 2.372913 1.449374 0.000000 16 C 4.400341 3.462691 2.372912 2.295499 1.377556 17 C 4.722405 3.160115 1.525810 2.300231 2.295584 18 H 4.682269 4.682527 1.100498 2.219782 3.336751 19 H 5.323520 5.323345 1.106844 2.196736 2.853055 20 H 2.995681 5.687756 2.291193 1.079464 2.240575 21 H 3.389512 5.079743 3.398409 2.239494 1.077042 22 H 5.078873 3.389604 3.398392 3.340975 2.200288 23 H 5.687133 2.995355 2.291169 3.347460 3.321588 16 17 18 19 20 16 C 0.000000 17 C 1.449463 0.000000 18 H 3.336782 2.219845 0.000000 19 H 2.852999 2.196785 1.763089 0.000000 20 H 3.321586 3.347449 2.703026 2.734791 0.000000 21 H 2.200287 3.341056 4.336405 3.777422 2.668288 22 H 1.077037 2.239553 4.336444 3.777303 4.334030 23 H 2.240546 1.079496 2.703233 2.734384 4.364854 21 22 23 21 H 0.000000 22 H 2.672306 0.000000 23 H 4.334026 2.668218 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0642897 1.0575788 0.6863760 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.5091579839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= -0.000017 0.000000 -0.000030 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369040170091E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.74D-04 Max=4.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=1.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.14D-06 Max=4.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=1.05D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.67D-07 Max=1.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.83D-08 Max=5.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.65D-09 Max=9.25D-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 0.001238597 -0.000587033 0.000200164 2 6 0.028782955 -0.012820105 0.020704404 3 6 0.028807542 0.012742807 0.020692348 4 6 0.001241414 0.000584159 0.000200073 5 6 0.000426215 -0.000078004 -0.001404444 6 6 0.000423263 0.000076792 -0.001406566 7 1 -0.001848869 0.000824741 -0.000930189 8 1 -0.001850411 -0.000819376 -0.000931287 9 1 0.000024208 0.000004067 -0.000104567 10 1 0.000023677 -0.000004032 -0.000104894 11 8 -0.001421541 0.000286421 -0.000173417 12 8 -0.001421858 -0.000281234 -0.000172689 13 6 0.002680246 -0.000005386 -0.001395314 14 6 -0.027586411 -0.004377942 -0.025086478 15 6 -0.002733872 -0.006974642 0.006457545 16 6 -0.002714902 0.006980977 0.006454286 17 6 -0.027580035 0.004453036 -0.025095600 18 1 0.001131497 -0.000002012 -0.000099154 19 1 -0.000392637 0.000000522 0.000883553 20 1 0.000001707 -0.000247530 0.000224978 21 1 0.001382257 0.000289616 0.000430157 22 1 0.001381129 -0.000294361 0.000429743 23 1 0.000005831 0.000248519 0.000227346 ------------------------------------------------------------------- Cartesian Forces: Max 0.028807542 RMS 0.009243562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016249 at pt 28 Maximum DWI gradient std dev = 0.006918379 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 = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 0.89840 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012457 -1.464305 -0.282709 2 6 0 0.053061 -0.728845 -1.022318 3 6 0 0.054856 0.728373 -1.022643 4 6 0 -1.008301 1.466940 -0.282987 5 6 0 -1.958000 0.669420 0.561394 6 6 0 -1.959860 -0.663973 0.561542 7 1 0 0.368590 -1.229633 -1.945855 8 1 0 0.372076 1.228134 -1.946091 9 1 0 -2.645073 1.267831 1.165061 10 1 0 -2.648593 -1.260331 1.165348 11 8 0 -1.081610 2.679059 -0.319852 12 8 0 -1.089282 -2.676190 -0.319617 13 6 0 2.469418 -0.003519 -0.526578 14 6 0 1.641082 1.145300 0.047097 15 6 0 1.199507 0.683535 1.361513 16 6 0 1.197272 -0.686303 1.361555 17 6 0 1.637151 -1.149645 0.047020 18 1 0 2.536276 -0.003589 -1.625328 19 1 0 3.510635 -0.005318 -0.156021 20 1 0 1.869064 2.178367 -0.172499 21 1 0 0.841678 1.337659 2.138172 22 1 0 0.837391 -1.339213 2.138280 23 1 0 1.862414 -2.183457 -0.172057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491058 0.000000 3 C 2.548430 1.457219 0.000000 4 C 2.931248 2.548445 1.490931 0.000000 5 C 2.481802 2.916788 2.562077 1.500316 0.000000 6 C 1.500288 2.562161 2.916736 2.481831 1.333394 7 H 2.174493 1.096936 2.187358 3.454340 3.912253 8 H 3.454418 2.187440 1.096880 2.174484 3.468270 9 H 3.496575 4.006403 3.516629 2.194427 1.092968 10 H 2.194406 3.516717 4.006356 3.496605 2.136731 11 O 4.144108 3.659884 2.364455 1.214893 2.362901 12 O 1.214878 2.364506 3.659829 4.144084 3.567066 13 C 3.783758 2.571116 2.571352 3.783664 4.608531 14 C 3.736320 2.679157 1.958133 2.689170 3.666655 15 C 3.494205 2.998634 2.645078 2.862258 3.257337 16 C 2.862132 2.644595 2.998470 3.493641 3.526186 17 C 2.688523 1.957012 2.678579 3.735484 4.061858 18 H 4.065689 2.656308 2.656396 4.065508 5.043135 19 H 4.754268 3.637139 3.637546 4.754414 5.556611 20 H 4.645899 3.531563 2.473172 2.966069 4.178749 21 H 4.141194 3.857596 3.313770 3.049778 3.281916 22 H 3.049389 3.313171 3.857293 4.140485 3.786210 23 H 2.965520 2.472367 3.531220 4.645289 4.824150 6 7 8 9 10 6 C 0.000000 7 H 3.468240 0.000000 8 H 3.912316 2.457770 0.000000 9 H 2.136731 4.999729 4.334054 0.000000 10 H 1.092968 4.334042 4.999796 2.528164 0.000000 11 O 3.567077 4.474913 2.619740 2.577003 4.492221 12 O 2.362915 2.619650 4.474900 4.492222 2.577059 13 C 4.608547 2.816235 2.816173 5.534978 5.535001 14 C 4.062623 3.351329 2.364326 4.431250 5.043695 15 C 3.526660 3.910156 3.452749 3.893686 4.315666 16 C 3.256993 3.452664 3.909801 4.315190 3.893416 17 C 3.665937 2.363725 3.350633 5.042980 4.430634 18 H 5.043187 2.510933 2.510735 6.020727 6.020809 19 H 5.556531 3.817709 3.817894 6.423310 6.423175 20 H 4.824766 4.124400 2.507896 4.795370 5.832985 21 H 3.786939 4.847069 4.112630 3.620670 4.458468 22 H 3.281260 4.112414 4.846636 4.457733 3.620070 23 H 4.178131 2.507519 4.123986 5.832385 4.794789 11 12 13 14 15 11 O 0.000000 12 O 5.355255 0.000000 13 C 4.455195 4.455373 0.000000 14 C 3.146446 4.710962 1.528080 0.000000 15 C 3.465920 4.399148 2.376889 1.461473 0.000000 16 C 4.398420 3.466168 2.376888 2.297725 1.369839 17 C 4.710121 3.146140 1.528165 2.294949 2.297819 18 H 4.689346 4.689600 1.100782 2.217729 3.343696 19 H 5.321789 5.321613 1.105192 2.204633 2.849340 20 H 2.996479 5.686843 2.290507 1.080475 2.244109 21 H 3.397098 5.087271 3.398409 2.246918 1.076624 22 H 5.086403 3.397181 3.398391 3.345411 2.196817 23 H 5.686228 2.996176 2.290474 3.343298 3.318271 16 17 18 19 20 16 C 0.000000 17 C 1.461569 0.000000 18 H 3.343725 2.217796 0.000000 19 H 2.849285 2.204689 1.763021 0.000000 20 H 3.318277 3.343298 2.704961 2.731942 0.000000 21 H 2.196816 3.345501 4.339877 3.766993 2.664866 22 H 1.076619 2.246981 4.339913 3.766873 4.333293 23 H 2.244070 1.080511 2.705164 2.731516 4.361829 21 22 23 21 H 0.000000 22 H 2.676876 0.000000 23 H 4.333280 2.664785 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0649840 1.0611104 0.6875779 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.7325590996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000009 0.000000 0.000005 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295113146403E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=3.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=7.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.01D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.41D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.12D-08 Max=4.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.10D-09 Max=8.35D-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 0.001752984 -0.000855647 0.000744827 2 6 0.034496200 -0.014164061 0.024691469 3 6 0.034533863 0.014073317 0.024683566 4 6 0.001755131 0.000852206 0.000745673 5 6 0.000462350 -0.000117295 -0.001894159 6 6 0.000459583 0.000116284 -0.001896520 7 1 -0.001982676 0.001022173 -0.000880449 8 1 -0.001985043 -0.001016649 -0.000881938 9 1 0.000037225 -0.000002266 -0.000121008 10 1 0.000036732 0.000002265 -0.000121378 11 8 -0.001884742 0.000239529 -0.000384388 12 8 -0.001884964 -0.000232765 -0.000383930 13 6 0.002435352 -0.000005922 -0.001954601 14 6 -0.033278911 -0.005373813 -0.028902292 15 6 -0.002960475 -0.006591765 0.006469532 16 6 -0.002942961 0.006597839 0.006465652 17 6 -0.033259926 0.005463282 -0.028905111 18 1 0.001456093 -0.000002608 -0.000107363 19 1 -0.000587159 0.000000726 0.001206920 20 1 -0.000112503 -0.000352812 0.000190627 21 1 0.001781794 0.000380934 0.000521241 22 1 0.001780023 -0.000387072 0.000520602 23 1 -0.000107971 0.000354121 0.000193031 ------------------------------------------------------------------- Cartesian Forces: Max 0.034533863 RMS 0.010893537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014613 at pt 45 Maximum DWI gradient std dev = 0.004663732 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 = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 1.19784 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011487 -1.464756 -0.282206 2 6 0 0.070324 -0.735669 -1.009891 3 6 0 0.072141 0.735152 -1.010218 4 6 0 -1.007330 1.467389 -0.282484 5 6 0 -1.957776 0.669358 0.560386 6 6 0 -1.959637 -0.663911 0.560533 7 1 0 0.357665 -1.223762 -1.951020 8 1 0 0.361137 1.222294 -1.951265 9 1 0 -2.644837 1.267790 1.164321 10 1 0 -2.648361 -1.260290 1.164606 11 8 0 -1.082356 2.679132 -0.320035 12 8 0 -1.090027 -2.676260 -0.319801 13 6 0 2.470424 -0.003521 -0.527616 14 6 0 1.624348 1.142577 0.032860 15 6 0 1.198096 0.680513 1.364456 16 6 0 1.195869 -0.683279 1.364497 17 6 0 1.620430 -1.146878 0.032784 18 1 0 2.545268 -0.003605 -1.625985 19 1 0 3.506812 -0.005313 -0.148326 20 1 0 1.868081 2.176372 -0.171685 21 1 0 0.852627 1.340105 2.141390 22 1 0 0.848327 -1.341696 2.141495 23 1 0 1.861458 -2.181455 -0.171229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493791 0.000000 3 C 2.558094 1.470821 0.000000 4 C 2.932148 2.558109 1.493662 0.000000 5 C 2.481907 2.924561 2.567428 1.500210 0.000000 6 C 1.500183 2.567513 2.924510 2.481935 1.333270 7 H 2.172003 1.098419 2.191797 3.448118 3.905423 8 H 3.448201 2.191888 1.098360 2.172004 3.462872 9 H 3.496724 4.014119 3.520554 2.194200 1.093121 10 H 2.194180 3.520641 4.014073 3.496754 2.136710 11 O 4.144666 3.669528 2.363953 1.214644 2.362350 12 O 1.214630 2.364009 3.669475 4.144642 3.566634 13 C 3.784063 2.555211 2.555446 3.783971 4.609280 14 C 3.720898 2.651439 1.913989 2.670332 3.651552 15 C 3.492268 2.985794 2.628657 2.862777 3.256714 16 C 2.862649 2.628177 2.985630 3.491705 3.524443 17 C 2.669692 1.912875 2.650865 3.720068 4.047300 18 H 4.073231 2.653457 2.653543 4.073055 5.050792 19 H 4.750045 3.617342 3.617750 4.750193 5.551502 20 H 4.643484 3.523422 2.450644 2.963600 4.176626 21 H 4.149214 3.853752 3.302690 3.057909 3.293606 22 H 3.057512 3.302089 3.853448 4.148505 3.797165 23 H 2.963070 2.449860 3.523089 4.642885 4.821715 6 7 8 9 10 6 C 0.000000 7 H 3.462834 0.000000 8 H 3.905494 2.446058 0.000000 9 H 2.136710 4.992815 4.329529 0.000000 10 H 1.093121 4.329509 4.992890 2.528083 0.000000 11 O 3.566645 4.468373 2.620488 2.576150 4.491724 12 O 2.362363 2.620389 4.468364 4.491724 2.576206 13 C 4.609297 2.824680 2.824622 5.535773 5.535796 14 C 4.048060 3.337638 2.353468 4.418351 5.030971 15 C 3.524918 3.914712 3.462374 3.892697 4.312991 16 C 3.256371 3.462277 3.914366 4.312513 3.892429 17 C 3.650843 2.352863 3.336951 5.030259 4.417744 18 H 5.050845 2.525874 2.525682 6.028221 6.028303 19 H 5.551423 3.827722 3.827909 6.417681 6.417547 20 H 4.822321 4.124113 2.519535 4.793419 5.830487 21 H 3.797896 4.854505 4.123744 3.632100 4.469125 22 H 3.292946 4.123510 4.854079 4.468388 3.631496 23 H 4.176024 2.519172 4.123712 5.829895 4.792855 11 12 13 14 15 11 O 0.000000 12 O 5.355398 0.000000 13 C 4.456676 4.456852 0.000000 14 C 3.132376 4.698481 1.530856 0.000000 15 C 3.468782 4.397745 2.380474 1.472529 0.000000 16 C 4.397018 3.469028 2.380473 2.300131 1.363794 17 C 4.697646 3.132077 1.530947 2.289458 2.300233 18 H 4.697046 4.697295 1.100916 2.216663 3.350466 19 H 5.319416 5.319239 1.103615 2.212273 2.844123 20 H 2.996640 5.685102 2.289419 1.081655 2.246375 21 H 3.405256 5.095346 3.397969 2.253990 1.076121 22 H 5.094480 3.405327 3.397950 3.349651 2.194415 23 H 5.684495 2.996359 2.289377 3.338722 3.315002 16 17 18 19 20 16 C 0.000000 17 C 1.472629 0.000000 18 H 3.350495 2.216734 0.000000 19 H 2.844069 2.212331 1.762965 0.000000 20 H 3.315016 3.338731 2.706635 2.728687 0.000000 21 H 2.194416 3.349750 4.343236 3.754683 2.660978 22 H 1.076115 2.254054 4.343270 3.754563 4.332148 23 H 2.246328 1.081696 2.706833 2.728244 4.357832 21 22 23 21 H 0.000000 22 H 2.681804 0.000000 23 H 4.332127 2.660886 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0657986 1.0648132 0.6887995 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.9830310081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000037 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211987452950E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.53D-04 Max=3.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.04D-05 Max=7.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.09D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=2.54D-08 Max=4.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.83D-09 Max=7.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002367855 -0.001067601 0.001410920 2 6 0.037809584 -0.014319392 0.027113114 3 6 0.037862396 0.014223515 0.027113582 4 6 0.002369655 0.001063412 0.001413019 5 6 0.000483511 -0.000152017 -0.002361924 6 6 0.000481022 0.000151260 -0.002364327 7 1 -0.001902918 0.001165038 -0.000680893 8 1 -0.001906035 -0.001159891 -0.000682516 9 1 0.000046868 -0.000009277 -0.000139717 10 1 0.000046429 0.000009245 -0.000140116 11 8 -0.002299575 0.000146294 -0.000660245 12 8 -0.002299369 -0.000138085 -0.000659945 13 6 0.001681977 -0.000005575 -0.002454411 14 6 -0.036759445 -0.005987947 -0.030550116 15 6 -0.002937361 -0.005603137 0.005710866 16 6 -0.002922850 0.005608019 0.005707130 17 6 -0.036722554 0.006083907 -0.030542194 18 1 0.001726623 -0.000003215 -0.000093430 19 1 -0.000801663 0.000001157 0.001513921 20 1 -0.000267227 -0.000448010 0.000114940 21 1 0.002103964 0.000446034 0.000557919 22 1 0.002101673 -0.000453299 0.000557171 23 1 -0.000262559 0.000449566 0.000117250 ------------------------------------------------------------------- Cartesian Forces: Max 0.037862396 RMS 0.011796309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012011 at pt 45 Maximum DWI gradient std dev = 0.003385548 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 = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 1.49729 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010275 -1.465268 -0.281415 2 6 0 0.087757 -0.742030 -0.997293 3 6 0 0.089601 0.741470 -0.997617 4 6 0 -1.006117 1.467899 -0.281692 5 6 0 -1.957553 0.669284 0.559225 6 6 0 -1.959415 -0.663837 0.559371 7 1 0 0.348085 -1.217523 -1.954564 8 1 0 0.351539 1.216080 -1.954818 9 1 0 -2.644578 1.267717 1.163502 10 1 0 -2.648104 -1.260218 1.163784 11 8 0 -1.083195 2.679165 -0.320311 12 8 0 -1.090866 -2.676290 -0.320076 13 6 0 2.470961 -0.003524 -0.528806 14 6 0 1.607314 1.139795 0.018972 15 6 0 1.196806 0.678164 1.366798 16 6 0 1.194585 -0.680928 1.366838 17 6 0 1.603417 -1.144052 0.018903 18 1 0 2.555113 -0.003624 -1.626491 19 1 0 3.502028 -0.005305 -0.139440 20 1 0 1.866274 2.173990 -0.171362 21 1 0 0.864559 1.342705 2.144513 22 1 0 0.860246 -1.344338 2.144614 23 1 0 1.859675 -2.179065 -0.170894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497073 0.000000 3 C 2.567560 1.483501 0.000000 4 C 2.933170 2.567573 1.496946 0.000000 5 C 2.482000 2.932208 2.572898 1.500052 0.000000 6 C 1.500026 2.572980 2.932160 2.482028 1.333122 7 H 2.169319 1.100106 2.195499 3.441491 3.898094 8 H 3.441576 2.195594 1.100045 2.169330 3.457065 9 H 3.496847 4.021663 3.524643 2.193904 1.093288 10 H 2.193885 3.524728 4.021621 3.496876 2.136663 11 O 4.145257 3.678859 2.364075 1.214330 2.361717 12 O 1.214316 2.364135 3.678811 4.145234 3.566115 13 C 3.783769 2.538609 2.538834 3.783679 4.609579 14 C 3.705181 2.623570 1.869645 2.651051 3.636142 15 C 3.490288 2.972519 2.611584 2.862529 3.256107 16 C 2.862400 2.611114 2.972348 3.489727 3.522965 17 C 2.650426 1.868556 2.623004 3.704365 4.032449 18 H 4.081375 2.651222 2.651301 4.081204 5.059082 19 H 4.744737 3.596655 3.597055 4.744886 5.545289 20 H 4.640135 3.514038 2.427217 2.959961 4.173674 21 H 4.157505 3.849739 3.291661 3.066199 3.306199 22 H 3.065794 3.291063 3.849430 4.156796 3.808953 23 H 2.959449 2.426458 3.513711 4.639546 4.818443 6 7 8 9 10 6 C 0.000000 7 H 3.457020 0.000000 8 H 3.898171 2.433606 0.000000 9 H 2.136663 4.985458 4.324731 0.000000 10 H 1.093288 4.324704 4.985538 2.527938 0.000000 11 O 3.566127 4.461336 2.621200 2.575229 4.491126 12 O 2.361730 2.621094 4.461330 4.491127 2.575285 13 C 4.609596 2.830757 2.830705 5.536127 5.536151 14 C 4.033197 3.322267 2.340649 4.405100 5.017892 15 C 3.523441 3.917321 3.469433 3.891675 4.310669 16 C 3.255765 3.469324 3.916983 4.310190 3.891409 17 C 3.635448 2.340049 3.321596 5.017191 4.404507 18 H 5.059133 2.540110 2.539924 6.036320 6.036400 19 H 5.545211 3.835559 3.835748 6.410852 6.410720 20 H 4.819038 4.121538 2.528384 4.790719 5.827179 21 H 3.809688 4.860448 4.133248 3.644456 4.480607 22 H 3.305536 4.132996 4.860027 4.479867 3.643848 23 H 4.173087 2.528033 4.121149 5.826596 4.790169 11 12 13 14 15 11 O 0.000000 12 O 5.355460 0.000000 13 C 4.457837 4.458011 0.000000 14 C 3.118270 4.685898 1.533990 0.000000 15 C 3.471130 4.396743 2.383587 1.482652 0.000000 16 C 4.396018 3.471374 2.383585 2.302633 1.359093 17 C 4.685076 3.117984 1.534087 2.283851 2.302743 18 H 4.705395 4.705638 1.100905 2.216592 3.357024 19 H 5.316330 5.316152 1.102139 2.219525 2.837241 20 H 2.996123 5.682606 2.288008 1.082980 2.247582 21 H 3.413976 5.103941 3.396983 2.260704 1.075567 22 H 5.103077 3.414035 3.396963 3.353712 2.192894 23 H 5.682007 2.995861 2.287958 3.333852 3.311744 16 17 18 19 20 16 C 0.000000 17 C 1.482753 0.000000 18 H 3.357051 2.216669 0.000000 19 H 2.837188 2.219581 1.762944 0.000000 20 H 3.311764 3.333872 2.708118 2.725076 0.000000 21 H 2.192894 3.353818 4.346383 3.740296 2.656642 22 H 1.075561 2.260767 4.346414 3.740177 4.330643 23 H 2.247527 1.083025 2.708309 2.724618 4.353060 21 22 23 21 H 0.000000 22 H 2.687046 0.000000 23 H 4.330615 2.656540 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0687173 1.0667247 0.6900432 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.2625424134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000067 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124532375583E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.43D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=6.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.49D-05 Max=1.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=8.95D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=3.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.81D-09 Max=6.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003031560 -0.001205265 0.002106759 2 6 0.039012727 -0.013744657 0.028221327 3 6 0.039082429 0.013650965 0.028233426 4 6 0.003033543 0.001200207 0.002110407 5 6 0.000507992 -0.000179078 -0.002786518 6 6 0.000505817 0.000178546 -0.002788735 7 1 -0.001685624 0.001250010 -0.000413280 8 1 -0.001689225 -0.001245501 -0.000414694 9 1 0.000049788 -0.000016105 -0.000165802 10 1 0.000049410 0.000016061 -0.000166208 11 8 -0.002652517 0.000039012 -0.000976009 12 8 -0.002651599 -0.000029436 -0.000975735 13 6 0.000636852 -0.000004688 -0.002837798 14 6 -0.038267456 -0.006202247 -0.030578217 15 6 -0.002762694 -0.004483463 0.004562960 16 6 -0.002751021 0.004486638 0.004560313 17 6 -0.038208903 0.006297551 -0.030556195 18 1 0.001932154 -0.000003808 -0.000060781 19 1 -0.001014500 0.000001799 0.001782741 20 1 -0.000426962 -0.000513603 0.000021288 21 1 0.002346553 0.000485114 0.000548992 22 1 0.002343869 -0.000493216 0.000548281 23 1 -0.000422193 0.000515163 0.000023479 ------------------------------------------------------------------- Cartesian Forces: Max 0.039082429 RMS 0.012091034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009970 at pt 67 Maximum DWI gradient std dev = 0.002572521 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 = 0.29945 NET REACTION COORDINATE UP TO THIS POINT = 1.79674 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008770 -1.465828 -0.280317 2 6 0 0.105247 -0.747995 -0.984508 3 6 0 0.107126 0.747395 -0.984824 4 6 0 -1.004611 1.468457 -0.280592 5 6 0 -1.957317 0.669199 0.557889 6 6 0 -1.959180 -0.663753 0.558034 7 1 0 0.339906 -1.210965 -1.956551 8 1 0 0.343341 1.209545 -1.956812 9 1 0 -2.644329 1.267612 1.162521 10 1 0 -2.647856 -1.260112 1.162801 11 8 0 -1.084139 2.679161 -0.320696 12 8 0 -1.091810 -2.676283 -0.320461 13 6 0 2.470991 -0.003526 -0.530133 14 6 0 1.590064 1.137015 0.005420 15 6 0 1.195623 0.676332 1.368570 16 6 0 1.193407 -0.679095 1.368609 17 6 0 1.586198 -1.141230 0.005364 18 1 0 2.565838 -0.003646 -1.626793 19 1 0 3.496184 -0.005293 -0.129274 20 1 0 1.863656 2.171335 -0.171540 21 1 0 0.877539 1.345442 2.147483 22 1 0 0.873210 -1.347120 2.147580 23 1 0 1.857083 -2.176403 -0.171060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500734 0.000000 3 C 2.576802 1.495391 0.000000 4 C 2.934288 2.576809 1.500611 0.000000 5 C 2.482071 2.939660 2.578373 1.499837 0.000000 6 C 1.499812 2.578448 2.939621 2.482099 1.332954 7 H 2.166481 1.101941 2.198548 3.434511 3.890329 8 H 3.434598 2.198642 1.101880 2.166500 3.450902 9 H 3.496931 4.028967 3.528771 2.193533 1.093463 10 H 2.193516 3.528850 4.028934 3.496960 2.136588 11 O 4.145871 3.687911 2.364720 1.213976 2.360995 12 O 1.213964 2.364783 3.687871 4.145849 3.565509 13 C 3.782786 2.521395 2.521603 3.782698 4.609367 14 C 3.689224 2.595747 1.825237 2.631348 3.620495 15 C 3.488126 2.958818 2.593905 2.861508 3.255501 16 C 2.861379 2.593453 2.958636 3.487567 3.521679 17 C 2.630748 1.824198 2.595194 3.688432 4.017392 18 H 4.090085 2.649734 2.649802 4.089920 5.067986 19 H 4.738205 3.575120 3.575502 4.738353 5.537852 20 H 4.635905 3.503628 2.403005 2.955145 4.169930 21 H 4.166007 3.845554 3.280632 3.074600 3.319717 22 H 3.074187 3.280045 3.845235 4.165297 3.821590 23 H 2.954651 2.402285 3.503305 4.635330 4.814401 6 7 8 9 10 6 C 0.000000 7 H 3.450852 0.000000 8 H 3.890411 2.420513 0.000000 9 H 2.136587 4.977711 4.319697 0.000000 10 H 1.093464 4.319664 4.977796 2.527726 0.000000 11 O 3.565521 4.453876 2.621898 2.574218 4.490417 12 O 2.361008 2.621785 4.453870 4.490418 2.574274 13 C 4.609384 2.834449 2.834404 5.536006 5.536030 14 C 4.018119 3.305335 2.325925 4.391585 5.004569 15 C 3.522155 3.917981 3.474027 3.890668 4.308653 16 C 3.255161 3.473908 3.917651 4.308173 3.890404 17 C 3.619825 2.325343 3.304689 5.003888 4.391015 18 H 5.068037 2.553651 2.553475 6.045015 6.045093 19 H 5.537775 3.841182 3.841372 6.402727 6.402598 20 H 4.814985 4.116799 2.534480 4.787313 5.823147 21 H 3.822327 4.864912 4.141143 3.657835 4.492986 22 H 3.319048 4.140875 4.864497 4.492243 3.657222 23 H 4.169358 2.534141 4.116426 5.822575 4.786778 11 12 13 14 15 11 O 0.000000 12 O 5.355449 0.000000 13 C 4.458656 4.458827 0.000000 14 C 3.104179 4.673316 1.537427 0.000000 15 C 3.473076 4.396044 2.386177 1.491975 0.000000 16 C 4.395321 3.473317 2.386175 2.305184 1.355428 17 C 4.672516 3.103913 1.537526 2.278248 2.305301 18 H 4.714411 4.714645 1.100753 2.217512 3.363340 19 H 5.312466 5.312290 1.100778 2.226276 2.828556 20 H 2.994934 5.679468 2.286365 1.084429 2.247942 21 H 3.423286 5.113057 3.395354 2.267061 1.074984 22 H 5.112195 3.423332 3.395334 3.357626 2.192068 23 H 5.678879 2.994690 2.286309 3.328841 3.308486 16 17 18 19 20 16 C 0.000000 17 C 1.492076 0.000000 18 H 3.363365 2.217594 0.000000 19 H 2.828505 2.226325 1.762983 0.000000 20 H 3.308511 3.328869 2.709495 2.721148 0.000000 21 H 2.192069 3.357739 4.349201 3.723628 2.651866 22 H 1.074979 2.267120 4.349230 3.723514 4.328837 23 H 2.247882 1.084475 2.709679 2.720683 4.347743 21 22 23 21 H 0.000000 22 H 2.692566 0.000000 23 H 4.328803 2.651755 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0727967 1.0677893 0.6913072 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.5715816258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000099 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368052136065E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.27D-05 Max=6.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.90D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=7.64D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.69D-08 Max=3.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.97D-09 Max=5.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003679575 -0.001277123 0.002770794 2 6 0.038296684 -0.012718192 0.028140725 3 6 0.038383954 0.012633046 0.028166567 4 6 0.003682366 0.001271259 0.002776318 5 6 0.000544969 -0.000197284 -0.003148982 6 6 0.000543077 0.000196915 -0.003150764 7 1 -0.001393775 0.001278922 -0.000136494 8 1 -0.001397484 -0.001275072 -0.000137346 9 1 0.000043304 -0.000022439 -0.000201766 10 1 0.000042990 0.000022418 -0.000202145 11 8 -0.002934885 -0.000061445 -0.001310083 12 8 -0.002933024 0.000072333 -0.001309684 13 6 -0.000520097 -0.000003526 -0.003072731 14 6 -0.037948338 -0.006004037 -0.029311272 15 6 -0.002488771 -0.003448850 0.003276561 16 6 -0.002478913 0.003449986 0.003275989 17 6 -0.037866131 0.006092148 -0.029272962 18 1 0.002063162 -0.000004359 -0.000012663 19 1 -0.001207256 0.000002643 0.001994693 20 1 -0.000565312 -0.000538929 -0.000072488 21 1 0.002508621 0.000499334 0.000504296 22 1 0.002505695 -0.000507955 0.000503794 23 1 -0.000560408 0.000540209 -0.000070357 ------------------------------------------------------------------- Cartesian Forces: Max 0.038383954 RMS 0.011854010 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= -0.0008887218 Current lowest Hessian eigenvalue = 0.0001486261 Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008948 at pt 29 Maximum DWI gradient std dev = 0.002123906 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 = 0.29946 NET REACTION COORDINATE UP TO THIS POINT = 2.09619 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006917 -1.466434 -0.278879 2 6 0 0.122685 -0.753637 -0.971521 3 6 0 0.124608 0.752999 -0.971821 4 6 0 -1.002757 1.469060 -0.279151 5 6 0 -1.957051 0.669105 0.556348 6 6 0 -1.958915 -0.663659 0.556493 7 1 0 0.333104 -1.204106 -1.957093 8 1 0 0.336521 1.202706 -1.957357 9 1 0 -2.644137 1.267468 1.161271 10 1 0 -2.647666 -1.259969 1.161550 11 8 0 -1.085207 2.679125 -0.321214 12 8 0 -1.092877 -2.676243 -0.320979 13 6 0 2.470477 -0.003527 -0.531583 14 6 0 1.572678 1.134310 -0.007813 15 6 0 1.194543 0.674889 1.369803 16 6 0 1.192331 -0.677652 1.369842 17 6 0 1.568857 -1.138487 -0.007847 18 1 0 2.577500 -0.003672 -1.626825 19 1 0 3.489154 -0.005276 -0.117702 20 1 0 1.860260 2.168532 -0.172211 21 1 0 0.891708 1.348311 2.150257 22 1 0 0.887362 -1.350037 2.150352 23 1 0 1.853714 -2.173594 -0.171719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504604 0.000000 3 C 2.585808 1.506637 0.000000 4 C 2.935497 2.585802 1.504489 0.000000 5 C 2.482113 2.946842 2.583727 1.499555 0.000000 6 C 1.499531 2.583791 2.946817 2.482142 1.332766 7 H 2.163533 1.103881 2.201021 3.427219 3.882154 8 H 3.427305 2.201108 1.103822 2.163558 3.444403 9 H 3.496962 4.035960 3.532806 2.193077 1.093644 10 H 2.193062 3.532875 4.035941 3.496991 2.136480 11 O 4.146515 3.696722 2.365778 1.213600 2.360171 12 O 1.213590 2.365843 3.696697 4.146494 3.564808 13 C 3.781035 2.503665 2.503845 3.780950 4.608582 14 C 3.673100 2.568182 1.780903 2.611235 3.604675 15 C 3.485663 2.944718 2.575668 2.859699 3.254886 16 C 2.859572 2.575247 2.944517 3.485106 3.520531 17 C 2.610675 1.779941 2.567649 3.672343 4.002216 18 H 4.099351 2.649149 2.649200 4.099196 5.077503 19 H 4.730288 3.552769 3.553121 4.730433 5.529040 20 H 4.630881 3.492439 2.378150 2.949163 4.165446 21 H 4.174718 3.841233 3.269588 3.083115 3.334260 22 H 3.082695 3.269023 3.840901 4.174008 3.835163 23 H 2.948690 2.377483 3.492122 4.630323 4.809673 6 7 8 9 10 6 C 0.000000 7 H 3.444350 0.000000 8 H 3.882239 2.406815 0.000000 9 H 2.136479 4.969592 4.314436 0.000000 10 H 1.093645 4.314400 4.969680 2.527440 0.000000 11 O 3.564820 4.446032 2.622611 2.573092 4.489580 12 O 2.360185 2.622495 4.446028 4.489581 2.573149 13 C 4.608600 2.835812 2.835771 5.535383 5.535407 14 C 4.002909 3.287009 2.309434 4.377902 4.991121 15 C 3.521005 3.916751 3.476318 3.889743 4.306926 16 C 3.254548 3.476194 3.916428 4.306447 3.889481 17 C 3.604041 2.308885 3.286400 4.990469 4.377364 18 H 5.077551 2.566600 2.566435 6.054319 6.054394 19 H 5.528966 3.844634 3.844821 6.393193 6.393067 20 H 4.810240 4.110073 2.537981 4.783272 5.818500 21 H 3.835903 4.867977 4.147520 3.672442 4.506422 22 H 3.333586 4.147240 4.867566 4.505675 3.671821 23 H 4.164893 2.537660 4.109717 5.817941 4.782755 11 12 13 14 15 11 O 0.000000 12 O 5.355374 0.000000 13 C 4.459122 4.459289 0.000000 14 C 3.090150 4.660856 1.541120 0.000000 15 C 3.474732 4.395580 2.388206 1.500627 0.000000 16 C 4.394861 3.474970 2.388204 2.307771 1.352543 17 C 4.660088 3.089915 1.541218 2.272801 2.307892 18 H 4.724135 4.724357 1.100458 2.219430 3.369391 19 H 5.307750 5.307580 1.099548 2.232401 2.817896 20 H 2.993106 5.675826 2.284591 1.085976 2.247656 21 H 3.433282 5.122755 3.392970 2.273056 1.074390 22 H 5.121896 3.433314 3.392951 3.361446 2.191790 23 H 5.675252 2.992881 2.284533 3.323865 3.305246 16 17 18 19 20 16 C 0.000000 17 C 1.500723 0.000000 18 H 3.369415 2.219517 0.000000 19 H 2.817849 2.232438 1.763114 0.000000 20 H 3.305272 3.323899 2.710868 2.716930 0.000000 21 H 2.191792 3.361564 4.351563 3.704398 2.646642 22 H 1.074385 2.273107 4.351590 3.704291 4.326796 23 H 2.247594 1.086022 2.711045 2.716466 4.342131 21 22 23 21 H 0.000000 22 H 2.698352 0.000000 23 H 4.326759 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0770656 1.0689704 0.6925865 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9098311739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000132 0.000000 0.000127 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.474973928414E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=7.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=6.78D-08 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.41D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=5.78D-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 0.004242940 -0.001301641 0.003358100 2 6 0.035737119 -0.011365692 0.026883918 3 6 0.035840372 0.011294543 0.026923968 4 6 0.004247249 0.001295274 0.003365807 5 6 0.000595671 -0.000206047 -0.003429438 6 6 0.000593977 0.000205758 -0.003430558 7 1 -0.001075872 0.001254074 0.000109056 8 1 -0.001079291 -0.001250722 0.000109060 9 1 0.000025064 -0.000028433 -0.000248231 10 1 0.000024812 0.000028478 -0.000248544 11 8 -0.003140726 -0.000137811 -0.001643033 12 8 -0.003137736 0.000149969 -0.001642342 13 6 -0.001646540 -0.000002321 -0.003136921 14 6 -0.035835994 -0.005384484 -0.026888167 15 6 -0.002132380 -0.002563829 0.002003983 16 6 -0.002122978 0.002562649 0.002006498 17 6 -0.035730753 0.005459469 -0.026833155 18 1 0.002109963 -0.000004838 0.000047741 19 1 -0.001362722 0.000003666 0.002132173 20 1 -0.000663089 -0.000518357 -0.000153930 21 1 0.002585944 0.000489172 0.000432934 22 1 0.002582956 -0.000497965 0.000432841 23 1 -0.000657985 0.000519087 -0.000151760 ------------------------------------------------------------------- Cartesian Forces: Max 0.035840372 RMS 0.011108935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009025 at pt 29 Maximum DWI gradient std dev = 0.001952694 at pt 71 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 = 0.29946 NET REACTION COORDINATE UP TO THIS POINT = 2.39565 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004646 -1.467100 -0.277038 2 6 0 0.139944 -0.759022 -0.958302 3 6 0 0.141923 0.758353 -0.958579 4 6 0 -1.000483 1.469723 -0.277305 5 6 0 -1.956733 0.669000 0.554550 6 6 0 -1.958597 -0.663554 0.554694 7 1 0 0.327590 -1.196917 -1.956316 8 1 0 0.330989 1.195536 -1.956577 9 1 0 -2.644083 1.267276 1.159595 10 1 0 -2.647613 -1.259776 1.159872 11 8 0 -1.086436 2.679066 -0.321904 12 8 0 -1.094105 -2.676179 -0.321668 13 6 0 2.469368 -0.003528 -0.533148 14 6 0 1.555245 1.131780 -0.020729 15 6 0 1.193570 0.673738 1.370517 16 6 0 1.191364 -0.676503 1.370558 17 6 0 1.551482 -1.135923 -0.020731 18 1 0 2.590227 -0.003702 -1.626499 19 1 0 3.480746 -0.005250 -0.104496 20 1 0 1.856118 2.165725 -0.173372 21 1 0 0.907346 1.351322 2.152815 22 1 0 0.902982 -1.353101 2.152911 23 1 0 1.849603 -2.170785 -0.172867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508503 0.000000 3 C 2.594564 1.517377 0.000000 4 C 2.936826 2.594539 1.508401 0.000000 5 C 2.482122 2.953645 2.588803 1.499184 0.000000 6 C 1.499162 2.588850 2.953642 2.482152 1.332556 7 H 2.160515 1.105891 2.202960 3.419623 3.873529 8 H 3.419709 2.203033 1.105838 2.160544 3.437538 9 H 3.496924 4.042546 3.536593 2.192507 1.093830 10 H 2.192495 3.536649 4.042548 3.496953 2.136331 11 O 4.147215 3.705329 2.367142 1.213214 2.359226 12 O 1.213205 2.367207 3.705324 4.147196 3.564002 13 C 3.778414 2.485507 2.485650 3.778332 4.607141 14 C 3.656900 2.541113 1.736804 2.590710 3.588746 15 C 3.482784 2.930244 2.556914 2.857058 3.254264 16 C 2.856935 2.556538 2.930020 3.482230 3.519483 17 C 2.590206 1.735954 2.540610 3.656193 3.987013 18 H 4.109220 2.649695 2.649724 4.109076 5.087666 19 H 4.720754 3.529606 3.529913 4.720892 5.518616 20 H 4.625164 3.480736 2.352809 2.942005 4.160275 21 H 4.183707 3.836862 3.258566 3.091814 3.350069 22 H 3.091391 3.258037 3.836511 4.182997 3.849886 23 H 2.941558 2.352216 3.480426 4.624629 4.804343 6 7 8 9 10 6 C 0.000000 7 H 3.437484 0.000000 8 H 3.873617 2.392456 0.000000 9 H 2.136329 4.961047 4.308913 0.000000 10 H 1.093830 4.308876 4.961138 2.527055 0.000000 11 O 3.564014 4.437794 2.623378 2.571818 4.488586 12 O 2.359240 2.623262 4.437792 4.488586 2.571876 13 C 4.607159 2.834924 2.834885 5.534230 5.534255 14 C 3.987659 3.267486 2.291370 4.364158 4.977688 15 C 3.519954 3.913705 3.476475 3.889005 4.305524 16 C 3.253929 3.476352 3.913388 4.305048 3.888746 17 C 3.588162 2.290877 3.266926 4.977078 4.363665 18 H 5.087712 2.579160 2.579008 6.064298 6.064368 19 H 5.518546 3.845997 3.846175 6.382067 6.381947 20 H 4.804889 4.101542 2.539115 4.778684 5.813364 21 H 3.850630 4.869763 4.152537 3.688658 4.521228 22 H 3.349390 4.152254 4.869356 4.520478 3.688030 23 H 4.159745 2.538825 4.101211 5.812825 4.778189 11 12 13 14 15 11 O 0.000000 12 O 5.355250 0.000000 13 C 4.459224 4.459387 0.000000 14 C 3.076244 4.648674 1.545031 0.000000 15 C 3.476213 4.395326 2.389621 1.508700 0.000000 16 C 4.394615 3.476450 2.389621 2.310406 1.350242 17 C 4.647952 3.076050 1.545123 2.267707 2.310529 18 H 4.734667 4.734873 1.100011 2.222388 3.375156 19 H 5.302072 5.301913 1.098467 2.237724 2.804970 20 H 2.990687 5.671847 2.282800 1.087597 2.246907 21 H 3.444169 5.133190 3.389680 2.278654 1.073795 22 H 5.132335 3.444189 3.389665 3.365233 2.191953 23 H 5.671296 2.990482 2.282743 3.319146 3.302079 16 17 18 19 20 16 C 0.000000 17 C 1.508787 0.000000 18 H 3.375179 2.222477 0.000000 19 H 2.804930 2.237743 1.763383 0.000000 20 H 3.302102 3.319184 2.712362 2.712433 0.000000 21 H 2.191955 3.365354 4.353320 3.682136 2.640941 22 H 1.073790 2.278693 4.353345 3.682044 4.324604 23 H 2.246847 1.087640 2.712530 2.711981 4.336515 21 22 23 21 H 0.000000 22 H 2.704427 0.000000 23 H 4.324568 2.640822 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0815268 1.0702556 0.6938724 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.2766414503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000167 0.000000 0.000150 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124713567385E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=7.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=6.80D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.21D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=6.12D-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 0.004644159 -0.001298774 0.003826137 2 6 0.031320258 -0.009713766 0.024381298 3 6 0.031433942 0.009660889 0.024433365 4 6 0.004650595 0.001292478 0.003836303 5 6 0.000653641 -0.000204289 -0.003602195 6 6 0.000651969 0.000204035 -0.003602475 7 1 -0.000769459 0.001175684 0.000295203 8 1 -0.000772239 -0.001172550 0.000296222 9 1 -0.000007434 -0.000034610 -0.000304381 10 1 -0.000007627 0.000034774 -0.000304586 11 8 -0.003263377 -0.000171094 -0.001954892 12 8 -0.003259139 0.000184499 -0.001953747 13 6 -0.002618488 -0.000001276 -0.003003628 14 6 -0.031874093 -0.004340398 -0.023329616 15 6 -0.001684839 -0.001823811 0.000844388 16 6 -0.001674450 0.001819988 0.000850880 17 6 -0.031750626 0.004397194 -0.023260250 18 1 0.002059854 -0.000005193 0.000116989 19 1 -0.001461354 0.000004809 0.002174168 20 1 -0.000704711 -0.000449124 -0.000214086 21 1 0.002567809 0.000453041 0.000343075 22 1 0.002565002 -0.000461611 0.000343608 23 1 -0.000699394 0.000449107 -0.000211780 ------------------------------------------------------------------- Cartesian Forces: Max 0.031874093 RMS 0.009845051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009619 at pt 19 Maximum DWI gradient std dev = 0.002056441 at pt 36 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 = 0.29945 NET REACTION COORDINATE UP TO THIS POINT = 2.69510 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001838 -1.467870 -0.274665 2 6 0 0.156846 -0.764208 -0.944805 3 6 0 0.158894 0.763513 -0.945049 4 6 0 -0.997670 1.470489 -0.274925 5 6 0 -1.956330 0.668883 0.552396 6 6 0 -1.958195 -0.663437 0.552540 7 1 0 0.323208 -1.189299 -1.954336 8 1 0 0.326591 1.187941 -1.954588 9 1 0 -2.644314 1.267006 1.157216 10 1 0 -2.647845 -1.259504 1.157492 11 8 0 -1.087901 2.678997 -0.322837 12 8 0 -1.095568 -2.676104 -0.322601 13 6 0 2.467570 -0.003528 -0.534815 14 6 0 1.537879 1.129576 -0.033301 15 6 0 1.192743 0.672808 1.370704 16 6 0 1.190544 -0.675576 1.370751 17 6 0 1.534194 -1.133691 -0.033259 18 1 0 2.604282 -0.003740 -1.625670 19 1 0 3.470624 -0.005213 -0.089226 20 1 0 1.851246 2.163108 -0.175046 21 1 0 0.924994 1.354502 2.155165 22 1 0 0.920611 -1.356338 2.155267 23 1 0 1.844769 -2.168170 -0.174523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512209 0.000000 3 C 2.603033 1.527723 0.000000 4 C 2.938361 2.602982 1.512124 0.000000 5 C 2.482095 2.959877 2.593350 1.498686 0.000000 6 C 1.498666 2.593376 2.959903 2.482126 1.332322 7 H 2.157462 1.107939 2.204344 3.411687 3.864303 8 H 3.411773 2.204396 1.107895 2.157492 3.430178 9 H 3.496792 4.048558 3.539914 2.191773 1.094020 10 H 2.191764 3.539953 4.048587 3.496821 2.136121 11 O 4.148040 3.713745 2.368697 1.212819 2.358126 12 O 1.212812 2.368760 3.713770 4.148022 3.563070 13 C 3.774754 2.467017 2.467110 3.774673 4.604895 14 C 3.640761 2.514858 1.693188 2.569749 3.572782 15 C 3.479357 2.915422 2.537673 2.853472 3.253660 16 C 2.853360 2.537358 2.915168 3.478811 3.518535 17 C 2.569321 1.692489 2.514397 3.640122 3.971903 18 H 4.119829 2.651760 2.651763 4.119699 5.098585 19 H 4.709211 3.505597 3.505842 4.709334 5.506170 20 H 4.618875 3.468818 2.327192 2.933602 4.154457 21 H 4.193153 3.832597 3.247691 3.100875 3.367635 22 H 3.100455 3.247215 3.832224 4.192444 3.866201 23 H 2.933193 2.326699 3.468523 4.618374 4.798503 6 7 8 9 10 6 C 0.000000 7 H 3.430125 0.000000 8 H 3.864394 2.377242 0.000000 9 H 2.136118 4.951906 4.303005 0.000000 10 H 1.094020 4.302971 4.952000 2.526512 0.000000 11 O 3.563084 4.429078 2.624243 2.570349 4.487381 12 O 2.358140 2.624133 4.429082 4.487381 2.570408 13 C 4.604913 2.831850 2.831809 5.532503 5.532527 14 C 3.972485 3.246995 2.271997 4.350512 4.964471 15 C 3.519000 3.908890 3.474644 3.888657 4.304580 16 C 3.253333 3.474533 3.908579 4.304109 3.888404 17 C 3.572265 2.271588 3.246503 4.963919 4.350076 18 H 5.098627 2.591692 2.591556 6.075114 6.075177 19 H 5.506105 3.845376 3.845534 6.369036 6.368926 20 H 4.799019 4.091381 2.538168 4.773676 5.807904 21 H 3.866945 4.870427 4.156429 3.707224 4.538012 22 H 3.366953 4.156156 4.870024 4.537260 3.706591 23 H 4.153959 2.537926 4.091085 5.807394 4.773209 11 12 13 14 15 11 O 0.000000 12 O 5.355107 0.000000 13 C 4.458953 4.459109 0.000000 14 C 3.062558 4.637018 1.549118 0.000000 15 C 3.477674 4.395323 2.390318 1.516241 0.000000 16 C 4.394623 3.477910 2.390319 2.313131 1.348386 17 C 4.636359 3.062418 1.549199 2.263269 2.313253 18 H 4.746227 4.746410 1.099388 2.226490 3.380594 19 H 5.295253 5.295114 1.097574 2.241958 2.789238 20 H 2.987737 5.667756 2.281140 1.089256 2.245877 21 H 3.456375 5.144684 3.385230 2.283770 1.073208 22 H 5.143837 3.456384 3.385221 3.369068 2.192494 23 H 5.667238 2.987559 2.281089 3.315004 3.299094 16 17 18 19 20 16 C 0.000000 17 C 1.516314 0.000000 18 H 3.380615 2.226578 0.000000 19 H 2.789208 2.241954 1.763862 0.000000 20 H 3.299112 3.315042 2.714148 2.707649 0.000000 21 H 2.192496 3.369188 4.354255 3.656002 2.634705 22 H 1.073204 2.283791 4.354280 3.655934 4.322377 23 H 2.245823 1.089294 2.714304 2.707224 4.331283 21 22 23 21 H 0.000000 22 H 2.710844 0.000000 23 H 4.322343 2.634590 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0861919 1.0716263 0.6951482 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.6711105502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000206 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191027365167E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.76D-05 Max=7.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=3.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=6.77D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.17D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=6.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004781417 -0.001286590 0.004117924 2 6 0.024992010 -0.007729880 0.020510567 3 6 0.025104366 0.007697674 0.020568281 4 6 0.004790247 0.001281252 0.004130660 5 6 0.000701636 -0.000189435 -0.003626612 6 6 0.000699776 0.000189248 -0.003626033 7 1 -0.000504986 0.001039666 0.000401354 8 1 -0.000506934 -0.001036437 0.000403297 9 1 -0.000057369 -0.000041818 -0.000367776 10 1 -0.000057504 0.000042160 -0.000367845 11 8 -0.003290445 -0.000135393 -0.002220046 12 8 -0.003284952 0.000150068 -0.002218328 13 6 -0.003301779 -0.000000584 -0.002628814 14 6 -0.025957130 -0.002889962 -0.018601267 15 6 -0.001113968 -0.001198886 -0.000119570 16 6 -0.001101250 0.001191980 -0.000108536 17 6 -0.025826843 0.002925036 -0.018524199 18 1 0.001892599 -0.000005330 0.000190820 19 1 -0.001476226 0.000005928 0.002088921 20 1 -0.000675028 -0.000331173 -0.000245515 21 1 0.002432145 0.000385569 0.000242194 22 1 0.002429863 -0.000393444 0.000243558 23 1 -0.000669644 0.000330350 -0.000243037 ------------------------------------------------------------------- Cartesian Forces: Max 0.025957130 RMS 0.008036588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010514 at pt 19 Maximum DWI gradient std dev = 0.002577458 at pt 36 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 = 0.29942 NET REACTION COORDINATE UP TO THIS POINT = 2.99452 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998266 -1.468853 -0.271480 2 6 0 0.173051 -0.769218 -0.930946 3 6 0 0.175180 0.768506 -0.931145 4 6 0 -0.994091 1.471469 -0.271729 5 6 0 -1.955789 0.668750 0.549683 6 6 0 -1.957656 -0.663304 0.549827 7 1 0 0.319680 -1.181041 -1.951234 8 1 0 0.323050 1.179714 -1.951468 9 1 0 -2.645178 1.266582 1.153552 10 1 0 -2.648710 -1.259076 1.153828 11 8 0 -1.089773 2.678965 -0.324170 12 8 0 -1.097436 -2.676063 -0.323933 13 6 0 2.464885 -0.003529 -0.536550 14 6 0 1.520801 1.127971 -0.045428 15 6 0 1.192193 0.672057 1.370301 16 6 0 1.190005 -0.674832 1.370358 17 6 0 1.517214 -1.132068 -0.045326 18 1 0 2.620193 -0.003788 -1.624059 19 1 0 3.458168 -0.005156 -0.071048 20 1 0 1.845637 2.161000 -0.177319 21 1 0 0.945748 1.357884 2.157372 22 1 0 0.941349 -1.359786 2.157491 23 1 0 1.839207 -2.166073 -0.176773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515377 0.000000 3 C 2.611112 1.537725 0.000000 4 C 2.940324 2.611027 1.515315 0.000000 5 C 2.482036 2.965126 2.596889 1.497978 0.000000 6 C 1.497960 2.596887 2.965190 2.482070 1.332056 7 H 2.154388 1.109993 2.205038 3.403312 3.854097 8 H 3.403401 2.205062 1.109962 2.154415 3.421980 9 H 3.496517 4.053643 3.542380 2.190774 1.094220 10 H 2.190770 3.542397 4.053708 3.496548 2.135800 11 O 4.149161 3.721943 2.370311 1.212416 2.356813 12 O 1.212412 2.370371 3.722004 4.149147 3.561987 13 C 3.769728 2.448332 2.448365 3.769650 4.601545 14 C 3.624955 2.489960 1.650578 2.548310 3.556926 15 C 3.475206 2.900286 2.517990 2.848712 3.253186 16 C 2.848619 2.517757 2.900002 3.474670 3.517775 17 C 2.547981 1.650077 2.489561 3.624405 3.957112 18 H 4.131481 2.656086 2.656061 4.131371 5.110487 19 H 4.694932 3.480691 3.480853 4.695030 5.490937 20 H 4.612210 3.457120 2.301678 2.923769 4.148034 21 H 4.203446 3.828751 3.237296 3.110693 3.387992 22 H 3.110290 3.236895 3.828356 4.202742 3.885025 23 H 2.923413 2.301317 3.456851 4.611757 4.792281 6 7 8 9 10 6 C 0.000000 7 H 3.421932 0.000000 8 H 3.854195 2.360757 0.000000 9 H 2.135797 4.941753 4.296402 0.000000 10 H 1.094219 4.296374 4.941853 2.525660 0.000000 11 O 3.562002 4.419676 2.625247 2.568613 4.485859 12 O 2.356827 2.625150 4.419690 4.485857 2.568673 13 C 4.601564 2.826618 2.826572 5.530132 5.530156 14 C 3.957608 3.225884 2.251727 4.337297 4.951872 15 C 3.518227 3.902287 3.470918 3.889197 4.304495 16 C 3.252872 3.470833 3.901984 4.304035 3.888953 17 C 3.556497 2.251437 3.225483 4.951397 4.336937 18 H 5.110524 2.604866 2.604753 6.087125 6.087179 19 H 5.490884 3.842904 3.843028 6.353565 6.353471 20 H 4.792753 4.079774 2.535507 4.768503 5.802416 21 H 3.885764 4.870189 4.159575 3.729711 4.558038 22 H 3.387314 4.159331 4.869794 4.557288 3.729076 23 H 4.147582 2.535342 4.079530 5.801947 4.768076 11 12 13 14 15 11 O 0.000000 12 O 5.355033 0.000000 13 C 4.458303 4.458450 0.000000 14 C 3.049324 4.626382 1.553315 0.000000 15 C 3.479408 4.395764 2.390029 1.523197 0.000000 16 C 4.395084 3.479645 2.390034 2.316025 1.346891 17 C 4.625809 3.049251 1.553378 2.260042 2.316141 18 H 4.759277 4.759427 1.098543 2.231954 3.385579 19 H 5.286998 5.286892 1.096953 2.244554 2.769612 20 H 2.984374 5.663952 2.279846 1.090900 2.244787 21 H 3.470829 5.157927 3.379117 2.288203 1.072648 22 H 5.157093 3.470835 3.379119 3.373062 2.193394 23 H 5.663483 2.984228 2.279804 3.312003 3.296521 16 17 18 19 20 16 C 0.000000 17 C 1.523250 0.000000 18 H 3.385598 2.232034 0.000000 19 H 2.769600 2.244526 1.764666 0.000000 20 H 3.296529 3.312036 2.716487 2.702551 0.000000 21 H 2.193397 3.373176 4.353980 3.624361 2.627847 22 H 1.072646 2.288204 4.354006 3.624333 4.320302 23 H 2.244744 1.090928 2.716625 2.702180 4.327078 21 22 23 21 H 0.000000 22 H 2.717674 0.000000 23 H 4.320275 2.627744 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0910778 1.0730482 0.6963735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.0908610386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000254 0.000000 0.000189 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.242462888793E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.68D-05 Max=6.43D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.74D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=5.95D-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 0.004489620 -0.001280229 0.004128676 2 6 0.016776363 -0.005359245 0.015147467 3 6 0.016866889 0.005346946 0.015198452 4 6 0.004500289 0.001277093 0.004143568 5 6 0.000698935 -0.000156047 -0.003425503 6 6 0.000696689 0.000156174 -0.003424426 7 1 -0.000309124 0.000834457 0.000412354 8 1 -0.000310357 -0.000830973 0.000414725 9 1 -0.000128850 -0.000051070 -0.000432131 10 1 -0.000128920 0.000051649 -0.000432078 11 8 -0.003192921 0.000009215 -0.002394574 12 8 -0.003186389 0.000006775 -0.002392323 13 6 -0.003501117 -0.000000434 -0.001937378 14 6 -0.018029613 -0.001125829 -0.012703977 15 6 -0.000355653 -0.000653784 -0.000782596 16 6 -0.000339656 0.000643266 -0.000767234 17 6 -0.017913581 0.001138486 -0.012632169 18 1 0.001571878 -0.000005059 0.000262474 19 1 -0.001363411 0.000006658 0.001819197 20 1 -0.000556890 -0.000171306 -0.000240446 21 1 0.002134473 0.000274226 0.000136766 22 1 0.002133244 -0.000280844 0.000139071 23 1 -0.000551897 0.000169876 -0.000237916 ------------------------------------------------------------------- Cartesian Forces: Max 0.018029613 RMS 0.005679589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011317 at pt 19 Maximum DWI gradient std dev = 0.004077439 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 3.29382 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993448 -1.470391 -0.266755 2 6 0 0.187611 -0.773955 -0.916591 3 6 0 0.189825 0.773238 -0.916741 4 6 0 -0.989259 1.473005 -0.266986 5 6 0 -1.955033 0.668598 0.545891 6 6 0 -1.956903 -0.663151 0.546037 7 1 0 0.316306 -1.171750 -1.946992 8 1 0 0.319662 1.170473 -1.947198 9 1 0 -2.647807 1.265763 1.146954 10 1 0 -2.651340 -1.258246 1.147230 11 8 0 -1.092548 2.679145 -0.326353 12 8 0 -1.100205 -2.676228 -0.326114 13 6 0 2.460879 -0.003529 -0.538149 14 6 0 1.504675 1.127609 -0.056736 15 6 0 1.192462 0.671493 1.369121 16 6 0 1.190295 -0.674283 1.369198 17 6 0 1.501206 -1.131703 -0.056559 18 1 0 2.638976 -0.003854 -1.620997 19 1 0 3.442204 -0.005066 -0.048239 20 1 0 1.839330 2.160110 -0.180464 21 1 0 0.972142 1.361404 2.159714 22 1 0 0.967736 -1.363384 2.159870 23 1 0 1.832962 -2.165204 -0.179884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517304 0.000000 3 C 2.618489 1.547194 0.000000 4 C 2.943399 2.618366 1.517266 0.000000 5 C 2.481998 2.968289 2.598203 1.496850 0.000000 6 C 1.496834 2.598173 2.968396 2.482037 1.331751 7 H 2.151241 1.111993 2.204630 3.394356 3.841918 8 H 3.394452 2.204628 1.111978 2.151259 3.411981 9 H 3.496000 4.056879 3.543102 2.189282 1.094449 10 H 2.189285 3.543098 4.056985 3.496034 2.135224 11 O 4.151147 3.729757 2.371818 1.212009 2.355205 12 O 1.212008 2.371872 3.729857 4.151138 3.560756 13 C 3.762673 2.429922 2.429895 3.762598 4.596431 14 C 3.610308 2.467783 1.610595 2.526502 3.541671 15 C 3.470152 2.885052 2.498158 2.842389 3.253373 16 C 2.842334 2.498027 2.884748 3.469640 3.517706 17 C 2.526300 1.610332 2.467475 3.609876 3.943301 18 H 4.144780 2.664288 2.664243 4.144701 5.123721 19 H 4.676530 3.455083 3.455144 4.676581 5.471470 20 H 4.605715 3.446563 2.277364 2.912133 4.141182 21 H 4.215490 3.826082 3.228395 3.122247 3.413614 22 H 3.121890 3.228101 3.825680 4.214803 3.908511 23 H 2.911856 2.277167 3.446346 4.605333 4.786031 6 7 8 9 10 6 C 0.000000 7 H 3.411942 0.000000 8 H 3.842024 2.342226 0.000000 9 H 2.135219 4.929497 4.288208 0.000000 10 H 1.094447 4.288195 4.929607 2.524012 0.000000 11 O 3.560775 4.409165 2.626322 2.566537 4.483786 12 O 2.355219 2.626253 4.409200 4.483781 2.566600 13 C 4.596451 2.819357 2.819310 5.527147 5.527170 14 C 3.943689 3.205049 2.231577 4.325629 4.941083 15 C 3.518130 3.893815 3.465361 3.892323 4.306732 16 C 3.253087 3.465320 3.893534 4.306298 3.892100 17 C 3.541353 2.231441 3.204774 4.940709 4.325363 18 H 5.123750 2.620124 2.620051 6.101111 6.101150 19 H 5.471435 3.838965 3.839037 6.334961 6.334895 20 H 4.786439 4.067126 2.531821 4.764063 5.797763 21 H 3.909230 4.869500 4.162801 3.760168 4.584464 22 H 3.412960 4.162619 4.869131 4.583729 3.759549 23 H 4.140797 2.531771 4.066966 5.797355 4.763693 11 12 13 14 15 11 O 0.000000 12 O 5.355379 0.000000 13 C 4.457404 4.457533 0.000000 14 C 3.037355 4.618131 1.557420 0.000000 15 C 3.482322 4.397429 2.387931 1.529244 0.000000 16 C 4.396789 3.482565 2.387941 2.319254 1.345778 17 C 4.617674 3.037361 1.557458 2.259314 2.319354 18 H 4.774815 4.774911 1.097396 2.239142 3.389587 19 H 5.276961 5.276912 1.096819 2.244336 2.743717 20 H 2.981038 5.661470 2.279385 1.092411 2.244022 21 H 3.489974 5.174595 3.370140 2.291485 1.072174 22 H 5.173792 3.489993 3.370161 3.377379 2.194655 23 H 5.661076 2.980939 2.279358 3.311428 3.294921 16 17 18 19 20 16 C 0.000000 17 C 1.529275 0.000000 18 H 3.389604 2.239202 0.000000 19 H 2.743733 2.244293 1.765996 0.000000 20 H 3.294918 3.311452 2.719799 2.697161 0.000000 21 H 2.194659 3.377478 4.351556 3.583784 2.620378 22 H 1.072173 2.291468 4.351587 3.583820 4.318779 23 H 2.243996 1.092427 2.719908 2.696885 4.325319 21 22 23 21 H 0.000000 22 H 2.724791 0.000000 23 H 4.318761 2.620301 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0961279 1.0744135 0.6973984 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5219632087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000316 0.000000 0.000197 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.275378006693E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.64D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.55D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=3.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.75D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=5.81D-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 0.003430547 -0.001285361 0.003601066 2 6 0.007223262 -0.002627462 0.008368536 3 6 0.007264052 0.002628761 0.008394382 4 6 0.003440431 0.001286136 0.003616069 5 6 0.000528911 -0.000091897 -0.002820774 6 6 0.000526388 0.000093166 -0.002820538 7 1 -0.000203596 0.000536991 0.000322147 8 1 -0.000204785 -0.000533718 0.000323828 9 1 -0.000221873 -0.000062929 -0.000475978 10 1 -0.000221851 0.000063760 -0.000475950 11 8 -0.002889745 0.000320470 -0.002371513 12 8 -0.002882951 -0.000303377 -0.002369283 13 6 -0.002829735 -0.000000949 -0.000835522 14 6 -0.008470391 0.000588462 -0.005950985 15 6 0.000701976 -0.000166630 -0.000933055 16 6 0.000720911 0.000152219 -0.000915631 17 6 -0.008400077 -0.000593600 -0.005904181 18 1 0.001029137 -0.000003963 0.000315541 19 1 -0.001040341 0.000006053 0.001248388 20 1 -0.000332879 -0.000000901 -0.000189258 21 1 0.001580614 0.000094303 0.000028442 22 1 0.001581278 -0.000098961 0.000031413 23 1 -0.000329285 -0.000000570 -0.000187146 ------------------------------------------------------------------- Cartesian Forces: Max 0.008470391 RMS 0.002929318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010745 at pt 28 Maximum DWI gradient std dev = 0.009183595 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29850 NET REACTION COORDINATE UP TO THIS POINT = 3.59232 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987019 -1.474000 -0.258565 2 6 0 0.196336 -0.777545 -0.902252 3 6 0 0.198590 0.776836 -0.902371 4 6 0 -0.982813 1.476625 -0.258760 5 6 0 -1.954548 0.668482 0.539560 6 6 0 -1.956424 -0.663026 0.539700 7 1 0 0.310416 -1.161703 -1.941270 8 1 0 0.313717 1.160498 -1.941456 9 1 0 -2.657810 1.263512 1.131166 10 1 0 -2.661341 -1.255963 1.131433 11 8 0 -1.098322 2.680670 -0.331188 12 8 0 -1.105967 -2.677713 -0.330946 13 6 0 2.455456 -0.003533 -0.538317 14 6 0 1.493241 1.130056 -0.065071 15 6 0 1.197154 0.671291 1.367183 16 6 0 1.195045 -0.674129 1.367306 17 6 0 1.489893 -1.134178 -0.064806 18 1 0 2.660098 -0.003949 -1.614982 19 1 0 3.423099 -0.004930 -0.020358 20 1 0 1.833659 2.162115 -0.185255 21 1 0 1.009170 1.363771 2.163545 22 1 0 1.004833 -1.365861 2.163790 23 1 0 1.827367 -2.167249 -0.184624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516480 0.000000 3 C 2.624199 1.554382 0.000000 4 C 2.950628 2.624073 1.516460 0.000000 5 C 2.482609 2.965825 2.593629 1.494885 0.000000 6 C 1.494875 2.593591 2.965949 2.482653 1.331510 7 H 2.147641 1.113620 2.202215 3.385861 3.825462 8 H 3.385944 2.202211 1.113620 2.147648 3.397432 9 H 3.495264 4.055472 3.539936 2.186991 1.094822 10 H 2.187004 3.539926 4.055593 3.495301 2.133860 11 O 4.156795 3.736509 2.373355 1.211739 2.353768 12 O 1.211740 2.373399 3.736617 4.156790 3.560182 13 C 3.753820 2.415608 2.415565 3.753760 4.589288 14 C 3.601422 2.453931 1.581758 2.507682 3.530705 15 C 3.466402 2.872472 2.481763 2.836284 3.258557 16 C 2.836309 2.481734 2.872221 3.465963 3.522457 17 C 2.507611 1.581705 2.453763 3.601137 3.934338 18 H 4.159613 2.678909 2.678891 4.159595 5.137039 19 H 4.654465 3.433172 3.433157 4.654450 5.448494 20 H 4.602491 3.440422 2.259801 2.899622 4.136037 21 H 4.231351 3.826884 3.225116 3.138199 3.450272 22 H 3.137988 3.224965 3.826555 4.230747 3.941398 23 H 2.899453 2.259763 3.440307 4.602220 4.782123 6 7 8 9 10 6 C 0.000000 7 H 3.397418 0.000000 8 H 3.825561 2.322204 0.000000 9 H 2.133852 4.912423 4.275697 0.000000 10 H 1.094819 4.275713 4.912525 2.519477 0.000000 11 O 3.560209 4.397810 2.626354 2.564920 4.481000 12 O 2.353777 2.626322 4.397853 4.480987 2.564979 13 C 4.589307 2.812620 2.812617 5.526126 5.526143 14 C 3.934601 3.189257 2.216535 4.322039 4.938143 15 C 3.522810 3.884847 3.459318 3.907324 4.319475 16 C 3.258345 3.459330 3.884650 4.319110 3.907157 17 C 3.530512 2.216538 3.189161 4.937885 4.321870 18 H 5.137052 2.639671 2.639702 6.117837 6.117846 19 H 5.448488 3.836251 3.836287 6.317627 6.317603 20 H 4.782437 4.056060 2.529368 4.765894 5.798443 21 H 3.942021 4.869885 4.168454 3.810853 4.626112 22 H 3.449738 4.168383 4.869618 4.625460 3.810337 23 H 4.135747 2.529440 4.056045 5.798124 4.765600 11 12 13 14 15 11 O 0.000000 12 O 5.358388 0.000000 13 C 4.458384 4.458472 0.000000 14 C 3.031736 4.617974 1.560399 0.000000 15 C 3.491601 4.404979 2.381101 1.532803 0.000000 16 C 4.404440 3.491856 2.381120 2.322866 1.345422 17 C 4.617670 3.031801 1.560411 2.264237 2.322931 18 H 4.793853 4.793851 1.095940 2.247164 3.389610 19 H 5.268047 5.268080 1.097551 2.239318 2.708759 20 H 2.981058 5.664500 2.280639 1.093377 2.244495 21 H 3.521284 5.199027 3.355789 2.292526 1.071942 22 H 5.198326 3.521384 3.355835 3.381711 2.195805 23 H 5.664226 2.981012 2.280627 3.316346 3.295843 16 17 18 19 20 16 C 0.000000 17 C 1.532815 0.000000 18 H 3.389625 2.247185 0.000000 19 H 2.708812 2.239299 1.767766 0.000000 20 H 3.295839 3.316358 2.723775 2.692508 0.000000 21 H 2.195811 3.381773 4.344362 3.531264 2.614191 22 H 1.071943 2.292510 4.344401 3.531380 4.318747 23 H 2.244487 1.093380 2.723827 2.692391 4.329368 21 22 23 21 H 0.000000 22 H 2.729636 0.000000 23 H 4.318732 2.614160 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0997994 1.0749940 0.6972039 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.8165918352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000337 0.000000 0.000114 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289408554431E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=6.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=3.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=3.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.86D-08 Max=6.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=5.78D-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 0.001007437 -0.001175285 0.001831985 2 6 -0.000013225 -0.000350392 0.002065575 3 6 -0.000023811 0.000351381 0.002060576 4 6 0.001010324 0.001181251 0.001839834 5 6 -0.000196090 0.000026696 -0.001466498 6 6 -0.000197465 -0.000021997 -0.001470119 7 1 -0.000143624 0.000162598 0.000169228 8 1 -0.000145536 -0.000161603 0.000169090 9 1 -0.000243825 -0.000073264 -0.000396287 10 1 -0.000243716 0.000074043 -0.000396798 11 8 -0.002132851 0.000627114 -0.001797928 12 8 -0.002127965 -0.000612496 -0.001797721 13 6 -0.000662722 -0.000001925 0.000198666 14 6 -0.000460963 0.000856166 -0.000502592 15 6 0.001942534 0.000149023 -0.000105380 16 6 0.001959044 -0.000164462 -0.000093733 17 6 -0.000450671 -0.000865225 -0.000491761 18 1 0.000258934 -0.000001399 0.000254064 19 1 -0.000393572 0.000002304 0.000276409 20 1 -0.000049796 0.000056414 -0.000088696 21 1 0.000676598 -0.000126693 -0.000085879 22 1 0.000679733 0.000124904 -0.000084118 23 1 -0.000048774 -0.000057153 -0.000087918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132851 RMS 0.000880677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005347 at pt 33 Maximum DWI gradient std dev = 0.032693195 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28807 NET REACTION COORDINATE UP TO THIS POINT = 3.88039 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986381 -1.479142 -0.252148 2 6 0 0.195669 -0.778527 -0.891264 3 6 0 0.197877 0.777812 -0.891407 4 6 0 -0.982175 1.481805 -0.252320 5 6 0 -1.959586 0.668627 0.532103 6 6 0 -1.961467 -0.663126 0.532211 7 1 0 0.304437 -1.156706 -1.933657 8 1 0 0.307623 1.155501 -1.933873 9 1 0 -2.677285 1.260557 1.109931 10 1 0 -2.680821 -1.252943 1.110138 11 8 0 -1.108555 2.683928 -0.339241 12 8 0 -1.116183 -2.680907 -0.339002 13 6 0 2.455273 -0.003544 -0.538637 14 6 0 1.494592 1.132186 -0.065425 15 6 0 1.213611 0.671410 1.369056 16 6 0 1.211595 -0.674343 1.369227 17 6 0 1.491301 -1.136358 -0.065110 18 1 0 2.666492 -0.003999 -1.613133 19 1 0 3.419567 -0.004873 -0.013991 20 1 0 1.834597 2.164073 -0.189017 21 1 0 1.043246 1.363060 2.169619 22 1 0 1.039125 -1.365270 2.169966 23 1 0 1.828356 -2.169255 -0.188360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515445 0.000000 3 C 2.627730 1.556341 0.000000 4 C 2.960950 2.627672 1.515440 0.000000 5 C 2.484973 2.960633 2.587073 1.493958 0.000000 6 C 1.493952 2.587051 2.960702 2.485001 1.331754 7 H 2.144213 1.114196 2.200000 3.382898 3.812822 8 H 3.382897 2.200007 1.114194 2.144219 3.385014 9 H 3.495764 4.051729 3.536234 2.185881 1.095152 10 H 2.185890 3.536223 4.051796 3.495789 2.132308 11 O 4.165774 3.740899 2.375906 1.211870 2.354768 12 O 1.211870 2.375920 3.740941 4.165770 3.562236 13 C 3.755589 2.414696 2.414705 3.755567 4.592306 14 C 3.606817 2.453575 1.577750 2.508293 3.535996 15 C 3.477520 2.871858 2.480469 2.847292 3.281718 16 C 2.847395 2.480480 2.871732 3.477213 3.544113 17 C 2.508265 1.577731 2.453520 3.606647 3.939956 18 H 4.167951 2.688114 2.688155 4.167996 5.143448 19 H 4.652157 3.429529 3.429540 4.652133 5.448588 20 H 4.608136 3.440658 2.256972 2.898913 4.141521 21 H 4.249994 3.830637 3.229093 3.159464 3.490085 22 H 3.159475 3.229058 3.830471 4.249583 3.976381 23 H 2.898805 2.256959 3.440631 4.607972 4.787603 6 7 8 9 10 6 C 0.000000 7 H 3.385032 0.000000 8 H 3.812839 2.312208 0.000000 9 H 2.132302 4.898699 4.264441 0.000000 10 H 1.095151 4.264471 4.898715 2.513503 0.000000 11 O 3.562255 4.391944 2.623834 2.566515 4.480143 12 O 2.354773 2.623790 4.391908 4.480132 2.566550 13 C 4.592315 2.811041 2.811133 5.537046 5.537050 14 C 3.940134 3.185244 2.213716 4.336185 4.950239 15 C 3.544350 3.882848 3.458973 3.943768 4.351640 16 C 3.281622 3.458996 3.882778 4.351374 3.943705 17 C 3.535866 2.213713 3.185276 4.950054 4.336059 18 H 5.143438 2.647786 2.647938 6.129448 6.129423 19 H 5.448592 3.836127 3.836223 6.327410 6.327407 20 H 4.787831 4.051262 2.528515 4.781285 5.809716 21 H 3.976786 4.871542 4.174071 3.869857 4.672756 22 H 3.489814 4.174085 4.871435 4.672296 3.869606 23 H 4.141304 2.528566 4.051351 5.809472 4.781046 11 12 13 14 15 11 O 0.000000 12 O 5.364840 0.000000 13 C 4.468013 4.468044 0.000000 14 C 3.042903 4.629326 1.561000 0.000000 15 C 3.515816 4.425317 2.374149 1.532645 0.000000 16 C 4.424924 3.516091 2.374164 2.324190 1.345755 17 C 4.629145 3.042962 1.561005 2.268546 2.324213 18 H 4.806114 4.806025 1.095060 2.249370 3.385335 19 H 5.276299 5.276345 1.097779 2.236309 2.690060 20 H 2.992484 5.674806 2.281674 1.093467 2.245274 21 H 3.559399 5.225895 3.346054 2.291820 1.071590 22 H 5.225386 3.559659 3.346088 3.382560 2.195443 23 H 5.674646 2.992455 2.281671 3.320545 3.297398 16 17 18 19 20 16 C 0.000000 17 C 1.532650 0.000000 18 H 3.385345 2.249375 0.000000 19 H 2.690097 2.236309 1.767591 0.000000 20 H 3.297402 3.320549 2.724095 2.692042 0.000000 21 H 2.195445 3.382581 4.337395 3.505182 2.613622 22 H 1.071592 2.291818 4.337422 3.505261 4.319009 23 H 2.245269 1.093469 2.724112 2.692008 4.333333 21 22 23 21 H 0.000000 22 H 2.728333 0.000000 23 H 4.318994 2.613614 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949924 1.0738764 0.6937172 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5140425693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000225 -0.000001 -0.000151 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.294322286931E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=3.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.07D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=5.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333065 -0.000451309 0.000297061 2 6 -0.000029805 -0.000075213 0.001034172 3 6 -0.000033040 0.000074080 0.001032077 4 6 -0.000333042 0.000455235 0.000297670 5 6 -0.000805465 0.000058569 -0.000638750 6 6 -0.000806081 -0.000053549 -0.000641577 7 1 -0.000021059 0.000028997 0.000081305 8 1 -0.000021750 -0.000029243 0.000081244 9 1 -0.000077944 -0.000051641 -0.000186113 10 1 -0.000077818 0.000052110 -0.000186731 11 8 -0.001322192 0.000048329 -0.000999250 12 8 -0.001320007 -0.000041642 -0.000999528 13 6 0.000177662 -0.000000785 -0.000306596 14 6 0.000379103 0.000050188 0.000197539 15 6 0.001825813 0.000037529 0.000420296 16 6 0.001833091 -0.000046887 0.000423450 17 6 0.000383459 -0.000054378 0.000200348 18 1 -0.000009453 -0.000000125 -0.000020488 19 1 0.000026176 0.000000197 -0.000057798 20 1 0.000023095 -0.000000490 -0.000011105 21 1 0.000258508 -0.000044089 -0.000002941 22 1 0.000260371 0.000043884 -0.000003242 23 1 0.000023444 0.000000233 -0.000011042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833091 RMS 0.000516057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000260 at pt 32 Maximum DWI gradient std dev = 0.028932236 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28469 NET REACTION COORDINATE UP TO THIS POINT = 4.16508 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990011 -1.480514 -0.250340 2 6 0 0.195962 -0.778894 -0.880961 3 6 0 0.198150 0.778169 -0.881117 4 6 0 -0.985808 1.483203 -0.250511 5 6 0 -1.968572 0.668693 0.525692 6 6 0 -1.970458 -0.663145 0.525781 7 1 0 0.303868 -1.154206 -1.925128 8 1 0 0.307009 1.152979 -1.925361 9 1 0 -2.692922 1.259820 1.095878 10 1 0 -2.696473 -1.252148 1.096045 11 8 0 -1.118429 2.683979 -0.346713 12 8 0 -1.126048 -2.680914 -0.346470 13 6 0 2.456954 -0.003546 -0.543097 14 6 0 1.499026 1.132508 -0.063014 15 6 0 1.232434 0.671400 1.373738 16 6 0 1.230471 -0.674414 1.373924 17 6 0 1.495769 -1.136711 -0.062687 18 1 0 2.661644 -0.003995 -1.618740 19 1 0 3.424529 -0.004860 -0.024497 20 1 0 1.838276 2.164351 -0.189417 21 1 0 1.071759 1.362749 2.176420 22 1 0 1.067770 -1.365065 2.176799 23 1 0 1.832073 -2.169558 -0.188767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515416 0.000000 3 C 2.628926 1.557065 0.000000 4 C 2.963720 2.628903 1.515418 0.000000 5 C 2.485739 2.959627 2.585688 1.493902 0.000000 6 C 1.493899 2.585672 2.959663 2.485754 1.331839 7 H 2.141381 1.114803 2.198911 3.379872 3.807028 8 H 3.379829 2.198918 1.114801 2.141389 3.379418 9 H 3.495946 4.050913 3.535363 2.185612 1.095091 10 H 2.185616 3.535350 4.050950 3.495959 2.131847 11 O 4.167588 3.742264 2.377200 1.211903 2.354828 12 O 1.211903 2.377198 3.742272 4.167583 3.562357 13 C 3.761477 2.414001 2.414028 3.761468 4.602119 14 C 3.613624 2.453665 1.577063 2.516454 3.547666 15 C 3.493941 2.874247 2.483045 2.866671 3.311439 16 C 2.866805 2.483069 2.874177 3.493708 3.571738 17 C 2.516449 1.577055 2.453651 3.613509 3.950612 18 H 4.169797 2.687819 2.687875 4.169858 5.146844 19 H 4.660121 3.428747 3.428769 4.660095 5.462777 20 H 4.613888 3.440657 2.256095 2.905709 4.152164 21 H 4.268982 3.834219 3.233180 3.184036 3.528488 22 H 3.184147 3.233194 3.834128 4.268682 4.010199 23 H 2.905638 2.256089 3.440661 4.613776 4.796981 6 7 8 9 10 6 C 0.000000 7 H 3.379446 0.000000 8 H 3.807002 2.307188 0.000000 9 H 2.131844 4.892315 4.258977 0.000000 10 H 1.095090 4.259005 4.892284 2.511971 0.000000 11 O 3.562365 4.387026 2.620681 2.566773 4.479383 12 O 2.354834 2.620621 4.386946 4.479380 2.566799 13 C 4.602124 2.805318 2.805436 5.550095 5.550099 14 C 3.950743 3.181970 2.211258 4.351053 4.963085 15 C 3.571912 3.882987 3.460113 3.978927 4.383316 16 C 3.311408 3.460135 3.882967 4.383102 3.978930 17 C 3.547575 2.211248 3.182041 4.962939 4.350963 18 H 5.146826 2.641206 2.641384 6.134961 6.134929 19 H 5.462786 3.830395 3.830510 6.346484 6.346496 20 H 4.797155 4.047212 2.526094 4.796031 5.821411 21 H 4.010479 4.873132 4.177733 3.918034 4.712162 22 H 3.528368 4.177776 4.873092 4.711816 3.917946 23 H 4.152000 2.526123 4.047324 5.821213 4.795843 11 12 13 14 15 11 O 0.000000 12 O 5.364899 0.000000 13 C 4.477134 4.477149 0.000000 14 C 3.055915 4.638270 1.561642 0.000000 15 C 3.540760 4.445173 2.372606 1.532301 0.000000 16 C 4.444854 3.541043 2.372613 2.324194 1.345815 17 C 4.638143 3.055981 1.561644 2.269221 2.324204 18 H 4.809596 4.809488 1.094946 2.250245 3.384335 19 H 5.288870 5.288921 1.097793 2.236662 2.686573 20 H 3.006137 5.682295 2.282023 1.093512 2.244861 21 H 3.592878 5.248480 3.343844 2.291425 1.071484 22 H 5.248080 3.593213 3.343860 3.382398 2.195270 23 H 5.682186 3.006133 2.282024 3.321201 3.297276 16 17 18 19 20 16 C 0.000000 17 C 1.532303 0.000000 18 H 3.384339 2.250246 0.000000 19 H 2.686592 2.236663 1.767372 0.000000 20 H 3.297279 3.321202 2.724449 2.692373 0.000000 21 H 2.195272 3.382408 4.335776 3.499988 2.612910 22 H 1.071485 2.291425 4.335788 3.500026 4.318500 23 H 2.244857 1.093513 2.724458 2.692363 4.333913 21 22 23 21 H 0.000000 22 H 2.727817 0.000000 23 H 4.318492 2.612904 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0869194 1.0740209 0.6901758 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.1072193649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000326 -0.000001 -0.000140 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.297509472335E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=9.42D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=6.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=3.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.20D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=5.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304371 -0.000071150 0.000094281 2 6 0.000043055 -0.000026512 0.000742359 3 6 0.000042284 0.000025837 0.000741743 4 6 -0.000304419 0.000072690 0.000094034 5 6 -0.000697021 0.000014472 -0.000440787 6 6 -0.000697311 -0.000011550 -0.000441548 7 1 0.000001134 0.000013156 0.000054376 8 1 0.000001000 -0.000013269 0.000054338 9 1 -0.000074751 -0.000010052 -0.000094338 10 1 -0.000074720 0.000010393 -0.000094548 11 8 -0.000909925 -0.000174697 -0.000712600 12 8 -0.000909206 0.000178025 -0.000711873 13 6 0.000092923 0.000000221 -0.000362121 14 6 0.000336655 0.000003422 0.000223504 15 6 0.001371668 0.000005555 0.000346384 16 6 0.001374167 -0.000011284 0.000346768 17 6 0.000338480 -0.000004956 0.000223500 18 1 -0.000044358 0.000000099 -0.000028786 19 1 0.000021395 0.000000068 -0.000082814 20 1 0.000020896 -0.000002037 0.000003188 21 1 0.000175357 -0.000013316 0.000021043 22 1 0.000175973 0.000012899 0.000020818 23 1 0.000021096 0.000001984 0.000003080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374167 RMS 0.000380694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 72 Maximum DWI gradient std dev = 0.010715474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29849 NET REACTION COORDINATE UP TO THIS POINT = 4.46357 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994090 -1.480249 -0.249047 2 6 0 0.196723 -0.779033 -0.870673 3 6 0 0.198903 0.778301 -0.870832 4 6 0 -0.989891 1.482955 -0.249223 5 6 0 -1.978649 0.668690 0.519582 6 6 0 -1.980536 -0.663103 0.519666 7 1 0 0.304316 -1.152161 -1.916351 8 1 0 0.307448 1.150922 -1.916589 9 1 0 -2.708488 1.259909 1.082625 10 1 0 -2.712046 -1.252183 1.082781 11 8 0 -1.127976 2.682391 -0.354384 12 8 0 -1.135590 -2.679294 -0.354130 13 6 0 2.458273 -0.003541 -0.548505 14 6 0 1.503786 1.132751 -0.060053 15 6 0 1.251727 0.671369 1.378856 16 6 0 1.249790 -0.674460 1.379040 17 6 0 1.500548 -1.136969 -0.059734 18 1 0 2.654091 -0.003972 -1.625771 19 1 0 3.430150 -0.004854 -0.038147 20 1 0 1.842206 2.164586 -0.189054 21 1 0 1.100402 1.362506 2.183534 22 1 0 1.096471 -1.364933 2.183911 23 1 0 1.836034 -2.169802 -0.188427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515307 0.000000 3 C 2.628858 1.557335 0.000000 4 C 2.963207 2.628848 1.515311 0.000000 5 C 2.485576 2.959891 2.585924 1.493898 0.000000 6 C 1.493896 2.585911 2.959913 2.485585 1.331795 7 H 2.138552 1.115457 2.197932 3.376111 3.802788 8 H 3.376057 2.197938 1.115454 2.138561 3.375458 9 H 3.495852 4.051284 3.535656 2.185668 1.095090 10 H 2.185670 3.535645 4.051308 3.495860 2.131858 11 O 4.166125 3.742037 2.377581 1.211930 2.354242 12 O 1.211930 2.377576 3.742034 4.166120 3.561337 13 C 3.766849 2.412424 2.412451 3.766839 4.612915 14 C 3.619788 2.453657 1.576615 2.525243 3.560714 15 C 3.510445 2.876992 2.486155 2.886895 3.342707 16 C 2.887033 2.486181 2.876943 3.510249 3.600769 17 C 2.525252 1.576611 2.453654 3.619696 3.962427 18 H 4.169411 2.685061 2.685113 4.169465 5.149495 19 H 4.668529 3.427463 3.427484 4.668499 5.479035 20 H 4.618765 3.440511 2.255449 2.913591 4.163989 21 H 4.287843 3.838099 3.237769 3.209695 3.568007 22 H 3.209832 3.237793 3.838037 4.287600 4.044994 23 H 2.913547 2.255446 3.440520 4.618677 4.807298 6 7 8 9 10 6 C 0.000000 7 H 3.375486 0.000000 8 H 3.802749 2.303086 0.000000 9 H 2.131856 4.887630 4.254766 0.000000 10 H 1.095089 4.254790 4.887585 2.512095 0.000000 11 O 3.561342 4.381209 2.616548 2.566411 4.478348 12 O 2.354247 2.616487 4.381118 4.478347 2.566432 13 C 4.612921 2.798189 2.798301 5.563480 5.563488 14 C 3.962533 3.178898 2.208683 4.366364 4.976667 15 C 3.600910 3.883457 3.461444 4.014653 4.415792 16 C 3.342702 3.461463 3.883453 4.415609 4.014683 17 C 3.560647 2.208672 3.178970 4.976545 4.366299 18 H 5.149478 2.631391 2.631557 6.139223 6.139195 19 H 5.479048 3.822931 3.823040 6.366995 6.367015 20 H 4.807439 4.043448 2.523366 4.810865 5.833788 21 H 4.045211 4.875076 4.181454 3.966128 4.752159 22 H 3.567948 4.181499 4.875058 4.751877 3.966107 23 H 4.163861 2.523385 4.043554 5.833624 4.810720 11 12 13 14 15 11 O 0.000000 12 O 5.361691 0.000000 13 C 4.484763 4.484785 0.000000 14 C 3.068255 4.645909 1.562303 0.000000 15 C 3.565294 4.464244 2.371914 1.531948 0.000000 16 C 4.463965 3.565569 2.371918 2.324116 1.345831 17 C 4.645802 3.068332 1.562304 2.269722 2.324122 18 H 4.810094 4.810001 1.094919 2.250958 3.383858 19 H 5.300736 5.300798 1.097730 2.237298 2.685274 20 H 3.019509 5.688383 2.282437 1.093551 2.244260 21 H 3.626127 5.270251 3.342743 2.291111 1.071483 22 H 5.269909 3.626472 3.342751 3.382263 2.195164 23 H 5.688293 3.019535 2.282438 3.321704 3.296975 16 17 18 19 20 16 C 0.000000 17 C 1.531949 0.000000 18 H 3.383860 2.250959 0.000000 19 H 2.685286 2.237300 1.767150 0.000000 20 H 3.296977 3.321704 2.725061 2.692733 0.000000 21 H 2.195166 3.382269 4.334976 3.497608 2.612045 22 H 1.071483 2.291111 4.334982 3.497629 4.317938 23 H 2.244256 1.093552 2.725068 2.692729 4.334392 21 22 23 21 H 0.000000 22 H 2.727441 0.000000 23 H 4.317933 2.612040 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0784086 1.0749428 0.6868867 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.7182045182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000335 -0.000001 -0.000141 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299848040549E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.43D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.28D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=5.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214225 -0.000025240 0.000060868 2 6 0.000030383 -0.000015206 0.000503750 3 6 0.000030238 0.000015005 0.000503694 4 6 -0.000214272 0.000026076 0.000060495 5 6 -0.000487687 0.000010569 -0.000288060 6 6 -0.000487679 -0.000008813 -0.000288048 7 1 0.000001414 0.000007704 0.000037007 8 1 0.000001408 -0.000007729 0.000037008 9 1 -0.000047406 -0.000006177 -0.000064844 10 1 -0.000047366 0.000006362 -0.000064869 11 8 -0.000586500 -0.000187746 -0.000491408 12 8 -0.000586015 0.000189563 -0.000490451 13 6 0.000050158 0.000000333 -0.000249183 14 6 0.000231191 -0.000005981 0.000165249 15 6 0.000931716 0.000004613 0.000226936 16 6 0.000932502 -0.000008403 0.000226672 17 6 0.000231961 0.000005292 0.000164634 18 1 -0.000035950 0.000000112 -0.000007288 19 1 0.000001125 0.000000046 -0.000064566 20 1 0.000013104 -0.000002364 0.000003878 21 1 0.000119240 -0.000011922 0.000007473 22 1 0.000119449 0.000011544 0.000007307 23 1 0.000013211 0.000002363 0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932502 RMS 0.000258486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 35 Maximum DWI gradient std dev = 0.014516777 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29947 NET REACTION COORDINATE UP TO THIS POINT = 4.76304 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998238 -1.479651 -0.247745 2 6 0 0.197477 -0.779103 -0.860365 3 6 0 0.199656 0.778368 -0.860523 4 6 0 -0.994046 1.482372 -0.247931 5 6 0 -1.988896 0.668679 0.513619 6 6 0 -1.990781 -0.663054 0.513706 7 1 0 0.304781 -1.150192 -1.907509 8 1 0 0.307917 1.148953 -1.907744 9 1 0 -2.724007 1.260166 1.069461 10 1 0 -2.727562 -1.252387 1.069623 11 8 0 -1.137269 2.680391 -0.362225 12 8 0 -1.144876 -2.677265 -0.361951 13 6 0 2.459417 -0.003534 -0.553914 14 6 0 1.508503 1.132984 -0.057008 15 6 0 1.271079 0.671335 1.383940 16 6 0 1.269155 -0.674507 1.384116 17 6 0 1.505279 -1.137216 -0.056706 18 1 0 2.646190 -0.003942 -1.632750 19 1 0 3.435586 -0.004852 -0.051999 20 1 0 1.846029 2.164826 -0.188598 21 1 0 1.129147 1.362262 2.190514 22 1 0 1.125246 -1.364812 2.190872 23 1 0 1.839882 -2.170047 -0.188009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515192 0.000000 3 C 2.628516 1.557473 0.000000 4 C 2.962026 2.628511 1.515195 0.000000 5 C 2.485235 2.960427 2.586515 1.493915 0.000000 6 C 1.493913 2.586505 2.960442 2.485242 1.331734 7 H 2.135701 1.116123 2.196947 3.372172 3.798829 8 H 3.372120 2.196952 1.116120 2.135710 3.371796 9 H 3.495698 4.051902 3.536209 2.185786 1.095083 10 H 2.185788 3.536200 4.051918 3.495703 2.131962 11 O 4.163938 3.741362 2.377680 1.211951 2.353584 12 O 1.211951 2.377677 3.741355 4.163932 3.560102 13 C 3.772008 2.410766 2.410788 3.771995 4.623741 14 C 3.625740 2.453619 1.576220 2.534023 3.573933 15 C 3.526888 2.879809 2.489381 2.907159 3.374152 16 C 2.907284 2.489403 2.879771 3.526724 3.629987 17 C 2.534040 1.576217 2.453617 3.625663 3.974391 18 H 4.168671 2.682098 2.682140 4.168714 5.152023 19 H 4.676767 3.426116 3.426133 4.676737 5.495323 20 H 4.623372 3.440307 2.254838 2.921522 4.175909 21 H 4.306663 3.842046 3.242486 3.235489 3.607662 22 H 3.235619 3.242509 3.841999 4.306462 4.079969 23 H 2.921496 2.254835 3.440315 4.623300 4.817694 6 7 8 9 10 6 C 0.000000 7 H 3.371822 0.000000 8 H 3.798789 2.299147 0.000000 9 H 2.131961 4.883209 4.250727 0.000000 10 H 1.095082 4.250749 4.883163 2.512556 0.000000 11 O 3.560107 4.375017 2.611991 2.566028 4.477272 12 O 2.353588 2.611934 4.374931 4.477271 2.566043 13 C 4.623747 2.790968 2.791063 5.576752 5.576761 14 C 3.974475 3.175877 2.206101 4.381695 4.990345 15 C 3.630101 3.883984 3.462800 4.050473 4.448442 16 C 3.374156 3.462815 3.883983 4.448293 4.050507 17 C 3.573882 2.206090 3.175938 4.990246 4.381647 18 H 5.152009 2.621370 2.621509 6.143202 6.143179 19 H 5.495335 3.815319 3.815412 6.387372 6.387392 20 H 4.817805 4.039734 2.520565 4.825593 5.846213 21 H 4.080140 4.877069 4.185169 4.014222 4.792389 22 H 3.607627 4.185206 4.877058 4.792162 4.014221 23 H 4.175812 2.520579 4.039822 5.846081 4.825483 11 12 13 14 15 11 O 0.000000 12 O 5.357661 0.000000 13 C 4.491809 4.491838 0.000000 14 C 3.080217 4.653107 1.562954 0.000000 15 C 3.589644 4.483090 2.371260 1.531608 0.000000 16 C 4.482848 3.589894 2.371262 2.324037 1.345843 17 C 4.653013 3.080300 1.562955 2.270202 2.324041 18 H 4.809828 4.809757 1.094884 2.251643 3.383393 19 H 5.312041 5.312108 1.097646 2.237933 2.684072 20 H 3.032494 5.693980 2.282868 1.093590 2.243649 21 H 3.659315 5.291884 3.341692 2.290816 1.071488 22 H 5.291592 3.659631 3.341697 3.382135 2.195063 23 H 5.693903 3.032541 2.282869 3.322196 3.296667 16 17 18 19 20 16 C 0.000000 17 C 1.531608 0.000000 18 H 3.383395 2.251644 0.000000 19 H 2.684080 2.237935 1.766895 0.000000 20 H 3.296669 3.322196 2.725691 2.693113 0.000000 21 H 2.195065 3.382139 4.334199 3.495358 2.611169 22 H 1.071488 2.290815 4.334204 3.495373 4.317378 23 H 2.243646 1.093590 2.725696 2.693110 4.334878 21 22 23 21 H 0.000000 22 H 2.727076 0.000000 23 H 4.317375 2.611165 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0760803 1.0699428 0.6836846 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.3404609478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000331 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301301855216E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=9.63D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=6.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.36D-08 Max=7.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=5.93D-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 -0.000124585 -0.000034683 0.000031844 2 6 0.000010342 -0.000012644 0.000277924 3 6 0.000010324 0.000012717 0.000278030 4 6 -0.000124613 0.000035289 0.000031516 5 6 -0.000260052 0.000010764 -0.000153583 6 6 -0.000259977 -0.000009774 -0.000153430 7 1 0.000000451 0.000003972 0.000020669 8 1 0.000000468 -0.000003956 0.000020679 9 1 -0.000017943 -0.000006344 -0.000039823 10 1 -0.000017917 0.000006406 -0.000039793 11 8 -0.000301260 -0.000139848 -0.000266384 12 8 -0.000300658 0.000140722 -0.000265505 13 6 0.000017555 0.000000219 -0.000124866 14 6 0.000123356 -0.000011911 0.000100975 15 6 0.000505016 0.000005195 0.000110032 16 6 0.000505301 -0.000007510 0.000109717 17 6 0.000123685 0.000011518 0.000100382 18 1 -0.000021845 0.000000075 0.000007181 19 1 -0.000010814 0.000000038 -0.000038767 20 1 0.000005455 -0.000002877 0.000003317 21 1 0.000066058 -0.000011555 -0.000006608 22 1 0.000066154 0.000011299 -0.000006716 23 1 0.000005498 0.000002889 0.000003209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505301 RMS 0.000140020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 47 Maximum DWI gradient std dev = 0.025254408 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29953 NET REACTION COORDINATE UP TO THIS POINT = 5.06257 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002434 -1.479014 -0.246458 2 6 0 0.198158 -0.779152 -0.850005 3 6 0 0.200340 0.778427 -0.850154 4 6 0 -0.998252 1.481760 -0.246662 5 6 0 -1.999073 0.668673 0.507737 6 6 0 -2.000952 -0.663002 0.507833 7 1 0 0.305208 -1.148206 -1.898612 8 1 0 0.308370 1.146986 -1.898832 9 1 0 -2.739281 1.260448 1.056441 10 1 0 -2.742827 -1.252608 1.056620 11 8 0 -1.146453 2.678275 -0.370243 12 8 0 -1.154033 -2.675115 -0.369920 13 6 0 2.460395 -0.003523 -0.559227 14 6 0 1.513126 1.133210 -0.053885 15 6 0 1.290495 0.671284 1.388988 16 6 0 1.288585 -0.674570 1.389141 17 6 0 1.509916 -1.137459 -0.053624 18 1 0 2.638141 -0.003899 -1.639549 19 1 0 3.440776 -0.004852 -0.065775 20 1 0 1.849708 2.165070 -0.188067 21 1 0 1.158070 1.361997 2.197371 22 1 0 1.154199 -1.364719 2.197683 23 1 0 1.843585 -2.170296 -0.187560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515089 0.000000 3 C 2.628146 1.557581 0.000000 4 C 2.960777 2.628145 1.515091 0.000000 5 C 2.484886 2.960994 2.587147 1.493945 0.000000 6 C 1.493944 2.587141 2.961002 2.484890 1.331676 7 H 2.132832 1.116798 2.195946 3.368185 3.794901 8 H 3.368148 2.195949 1.116796 2.132839 3.368182 9 H 3.495545 4.052536 3.536780 2.185918 1.095071 10 H 2.185919 3.536774 4.052545 3.495548 2.132079 11 O 4.161624 3.740582 2.377727 1.211975 2.352937 12 O 1.211975 2.377725 3.740575 4.161619 3.558833 13 C 3.777046 2.409122 2.409136 3.777036 4.634340 14 C 3.631644 2.453585 1.575856 2.542768 3.587026 15 C 3.543443 2.882717 2.492724 2.927557 3.405564 16 C 2.927641 2.492739 2.882693 3.543337 3.659217 17 C 2.542783 1.575855 2.453583 3.631595 3.986257 18 H 4.167787 2.679163 2.679189 4.167814 5.154313 19 H 4.684860 3.424782 3.424793 4.684838 5.511307 20 H 4.627901 3.440091 2.254230 2.929372 4.187656 21 H 4.325670 3.846096 3.247339 3.261498 3.647343 22 H 3.261588 3.247354 3.846067 4.325542 4.115061 23 H 2.929362 2.254229 3.440096 4.627856 4.827961 6 7 8 9 10 6 C 0.000000 7 H 3.368200 0.000000 8 H 3.794873 2.295194 0.000000 9 H 2.132079 4.878818 4.246726 0.000000 10 H 1.095071 4.246742 4.878786 2.513058 0.000000 11 O 3.558837 4.368660 2.607286 2.565689 4.476180 12 O 2.352938 2.607246 4.368598 4.476178 2.565699 13 C 4.634344 2.783718 2.783779 5.589689 5.589695 14 C 3.986308 3.172845 2.203509 4.396814 5.003847 15 C 3.659287 3.884540 3.464191 4.086171 4.481017 16 C 3.405568 3.464200 3.884540 4.480925 4.086194 17 C 3.586996 2.203502 3.172884 5.003786 4.396786 18 H 5.154304 2.611347 2.611436 6.146836 6.146822 19 H 5.511315 3.807669 3.807728 6.407297 6.407309 20 H 4.828028 4.035994 2.517724 4.840037 5.858425 21 H 4.115165 4.879096 4.188926 4.062189 4.832646 22 H 3.647325 4.188950 4.879090 4.832507 4.062192 23 H 4.187598 2.517732 4.036050 5.858345 4.839970 11 12 13 14 15 11 O 0.000000 12 O 5.353395 0.000000 13 C 4.498567 4.498591 0.000000 14 C 3.092033 4.660145 1.563602 0.000000 15 C 3.614087 4.501984 2.370563 1.531282 0.000000 16 C 4.501824 3.614257 2.370565 2.323965 1.345855 17 C 4.660083 3.092095 1.563603 2.270672 2.323968 18 H 4.809194 4.809151 1.094847 2.252333 3.382907 19 H 5.323020 5.323070 1.097563 2.238562 2.682760 20 H 3.045250 5.699379 2.283308 1.093630 2.243037 21 H 3.692704 5.313668 3.340588 2.290538 1.071496 22 H 5.313478 3.692920 3.340591 3.382017 2.194965 23 H 5.699329 3.045293 2.283308 3.322684 3.296360 16 17 18 19 20 16 C 0.000000 17 C 1.531282 0.000000 18 H 3.382908 2.252334 0.000000 19 H 2.682765 2.238564 1.766632 0.000000 20 H 3.296361 3.322684 2.726326 2.693513 0.000000 21 H 2.194966 3.382019 4.333386 3.492972 2.610288 22 H 1.071496 2.290538 4.333389 3.492980 4.316820 23 H 2.243036 1.093630 2.726329 2.693511 4.335370 21 22 23 21 H 0.000000 22 H 2.726718 0.000000 23 H 4.316819 2.610286 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0772778 1.0615743 0.6805169 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9685854118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\IRC ENDO.chk" B after Tr= 0.000332 -0.000001 -0.000135 Rot= 1.000000 -0.000001 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301888845504E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.56D-05 Max=6.20D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.44D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.36D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=5.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034755 -0.000048945 0.000002593 2 6 -0.000006635 -0.000011542 0.000055407 3 6 -0.000006693 0.000011740 0.000055532 4 6 -0.000034705 0.000049535 0.000002355 5 6 -0.000036580 0.000010790 -0.000025038 6 6 -0.000036566 -0.000010507 -0.000024985 7 1 -0.000000403 0.000000417 0.000004655 8 1 -0.000000391 -0.000000384 0.000004655 9 1 0.000010058 -0.000006592 -0.000015410 10 1 0.000010059 0.000006548 -0.000015385 11 8 -0.000032517 -0.000083583 -0.000039634 12 8 -0.000032059 0.000083313 -0.000039033 13 6 -0.000008631 0.000000141 -0.000006419 14 6 0.000020763 -0.000017254 0.000036434 15 6 0.000086100 0.000005982 -0.000001585 16 6 0.000086163 -0.000006806 -0.000001812 17 6 0.000020817 0.000017098 0.000036052 18 1 -0.000007387 0.000000035 0.000019954 19 1 -0.000020914 0.000000048 -0.000013297 20 1 -0.000001595 -0.000003394 0.000002647 21 1 0.000013714 -0.000011367 -0.000020093 22 1 0.000013768 0.000011291 -0.000020174 23 1 -0.000001610 0.000003438 0.000002580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086163 RMS 0.000029373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 127 Maximum DWI gradient std dev = 0.087278267 at pt 614 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29959 NET REACTION COORDINATE UP TO THIS POINT = 5.36215 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000536 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.047660 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07785 -5.36215 2 -0.07779 -5.06257 3 -0.07765 -4.76304 4 -0.07741 -4.46357 5 -0.07708 -4.16508 6 -0.07659 -3.88039 7 -0.07520 -3.59232 8 -0.07191 -3.29382 9 -0.06676 -2.99452 10 -0.06013 -2.69510 11 -0.05241 -2.39565 12 -0.04398 -2.09619 13 -0.03521 -1.79674 14 -0.02646 -1.49729 15 -0.01815 -1.19784 16 -0.01076 -0.89840 17 -0.00489 -0.59896 18 -0.00119 -0.29953 19 0.00000 0.00000 20 -0.00102 0.29943 21 -0.00347 0.59877 22 -0.00663 0.89811 23 -0.01002 1.19746 24 -0.01338 1.49683 25 -0.01659 1.79623 26 -0.01958 2.09565 27 -0.02231 2.39509 28 -0.02480 2.69455 29 -0.02704 2.99402 30 -0.02904 3.29350 31 -0.03083 3.59297 32 -0.03241 3.89245 33 -0.03380 4.19192 34 -0.03503 4.49140 35 -0.03610 4.79087 36 -0.03704 5.09035 37 -0.03787 5.38984 38 -0.03858 5.68932 39 -0.03920 5.98880 40 -0.03974 6.28829 41 -0.04020 6.58778 42 -0.04059 6.88726 43 -0.04093 7.18675 44 -0.04122 7.48623 45 -0.04146 7.78571 46 -0.04167 8.08518 47 -0.04183 8.38465 48 -0.04197 8.68410 49 -0.04208 8.98352 50 -0.04217 9.28291 51 -0.04224 9.58224 52 -0.04230 9.88147 53 -0.04234 10.18057 -------------------------------------------------------------------------- Total number of points: 52 Total number of gradient calculations: 53 Total number of Hessian calculations: 53 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002434 -1.479014 -0.246458 2 6 0 0.198158 -0.779152 -0.850005 3 6 0 0.200340 0.778427 -0.850154 4 6 0 -0.998252 1.481760 -0.246662 5 6 0 -1.999073 0.668673 0.507737 6 6 0 -2.000952 -0.663002 0.507833 7 1 0 0.305208 -1.148206 -1.898612 8 1 0 0.308370 1.146986 -1.898832 9 1 0 -2.739281 1.260448 1.056441 10 1 0 -2.742827 -1.252608 1.056620 11 8 0 -1.146453 2.678275 -0.370243 12 8 0 -1.154033 -2.675115 -0.369920 13 6 0 2.460395 -0.003523 -0.559227 14 6 0 1.513126 1.133210 -0.053885 15 6 0 1.290495 0.671284 1.388988 16 6 0 1.288585 -0.674570 1.389141 17 6 0 1.509916 -1.137459 -0.053624 18 1 0 2.638141 -0.003899 -1.639549 19 1 0 3.440776 -0.004852 -0.065775 20 1 0 1.849708 2.165070 -0.188067 21 1 0 1.158070 1.361997 2.197371 22 1 0 1.154199 -1.364719 2.197683 23 1 0 1.843585 -2.170296 -0.187560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515089 0.000000 3 C 2.628146 1.557581 0.000000 4 C 2.960777 2.628145 1.515091 0.000000 5 C 2.484886 2.960994 2.587147 1.493945 0.000000 6 C 1.493944 2.587141 2.961002 2.484890 1.331676 7 H 2.132832 1.116798 2.195946 3.368185 3.794901 8 H 3.368148 2.195949 1.116796 2.132839 3.368182 9 H 3.495545 4.052536 3.536780 2.185918 1.095071 10 H 2.185919 3.536774 4.052545 3.495548 2.132079 11 O 4.161624 3.740582 2.377727 1.211975 2.352937 12 O 1.211975 2.377725 3.740575 4.161619 3.558833 13 C 3.777046 2.409122 2.409136 3.777036 4.634340 14 C 3.631644 2.453585 1.575856 2.542768 3.587026 15 C 3.543443 2.882717 2.492724 2.927557 3.405564 16 C 2.927641 2.492739 2.882693 3.543337 3.659217 17 C 2.542783 1.575855 2.453583 3.631595 3.986257 18 H 4.167787 2.679163 2.679189 4.167814 5.154313 19 H 4.684860 3.424782 3.424793 4.684838 5.511307 20 H 4.627901 3.440091 2.254230 2.929372 4.187656 21 H 4.325670 3.846096 3.247339 3.261498 3.647343 22 H 3.261588 3.247354 3.846067 4.325542 4.115061 23 H 2.929362 2.254229 3.440096 4.627856 4.827961 6 7 8 9 10 6 C 0.000000 7 H 3.368200 0.000000 8 H 3.794873 2.295194 0.000000 9 H 2.132079 4.878818 4.246726 0.000000 10 H 1.095071 4.246742 4.878786 2.513058 0.000000 11 O 3.558837 4.368660 2.607286 2.565689 4.476180 12 O 2.352938 2.607246 4.368598 4.476178 2.565699 13 C 4.634344 2.783718 2.783779 5.589689 5.589695 14 C 3.986308 3.172845 2.203509 4.396814 5.003847 15 C 3.659287 3.884540 3.464191 4.086171 4.481017 16 C 3.405568 3.464200 3.884540 4.480925 4.086194 17 C 3.586996 2.203502 3.172884 5.003786 4.396786 18 H 5.154304 2.611347 2.611436 6.146836 6.146822 19 H 5.511315 3.807669 3.807728 6.407297 6.407309 20 H 4.828028 4.035994 2.517724 4.840037 5.858425 21 H 4.115165 4.879096 4.188926 4.062189 4.832646 22 H 3.647325 4.188950 4.879090 4.832507 4.062192 23 H 4.187598 2.517732 4.036050 5.858345 4.839970 11 12 13 14 15 11 O 0.000000 12 O 5.353395 0.000000 13 C 4.498567 4.498591 0.000000 14 C 3.092033 4.660145 1.563602 0.000000 15 C 3.614087 4.501984 2.370563 1.531282 0.000000 16 C 4.501824 3.614257 2.370565 2.323965 1.345855 17 C 4.660083 3.092095 1.563603 2.270672 2.323968 18 H 4.809194 4.809151 1.094847 2.252333 3.382907 19 H 5.323020 5.323070 1.097563 2.238562 2.682760 20 H 3.045250 5.699379 2.283308 1.093630 2.243037 21 H 3.692704 5.313668 3.340588 2.290538 1.071496 22 H 5.313478 3.692920 3.340591 3.382017 2.194965 23 H 5.699329 3.045293 2.283308 3.322684 3.296360 16 17 18 19 20 16 C 0.000000 17 C 1.531282 0.000000 18 H 3.382908 2.252334 0.000000 19 H 2.682765 2.238564 1.766632 0.000000 20 H 3.296361 3.322684 2.726326 2.693513 0.000000 21 H 2.194966 3.382019 4.333386 3.492972 2.610288 22 H 1.071496 2.290538 4.333389 3.492980 4.316820 23 H 2.243036 1.093630 2.726329 2.693511 4.335370 21 22 23 21 H 0.000000 22 H 2.726718 0.000000 23 H 4.316819 2.610286 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0772778 1.0615743 0.6805169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18735 -1.18520 -1.16479 -1.06337 -0.97757 Alpha occ. eigenvalues -- -0.95047 -0.91465 -0.87866 -0.80012 -0.77950 Alpha occ. eigenvalues -- -0.74165 -0.69547 -0.66753 -0.63561 -0.61448 Alpha occ. eigenvalues -- -0.61242 -0.60292 -0.56275 -0.56189 -0.53166 Alpha occ. eigenvalues -- -0.52986 -0.51582 -0.51271 -0.48696 -0.48632 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45911 -0.43379 -0.42384 Alpha occ. eigenvalues -- -0.39462 -0.37921 -0.37643 Alpha virt. eigenvalues -- -0.04586 0.01036 0.01942 0.04370 0.08119 Alpha virt. eigenvalues -- 0.09189 0.09804 0.10354 0.11279 0.11290 Alpha virt. eigenvalues -- 0.12076 0.12984 0.13227 0.14438 0.15411 Alpha virt. eigenvalues -- 0.15647 0.15841 0.18265 0.18444 0.19385 Alpha virt. eigenvalues -- 0.19434 0.19530 0.19710 0.19712 0.20143 Alpha virt. eigenvalues -- 0.21321 0.21535 0.21795 0.21881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.481403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.481402 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231985 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815530 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460251 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460250 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.309210 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.036314 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179199 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.179198 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.036315 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856756 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848687 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859998 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844794 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844795 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859998 Mulliken charges: 1 1 C 0.518597 2 C -0.253798 3 C -0.253795 4 C 0.518598 5 C -0.231985 6 C -0.231985 7 H 0.170597 8 H 0.170596 9 H 0.184470 10 H 0.184470 11 O -0.460251 12 O -0.460250 13 C -0.309210 14 C -0.036314 15 C -0.179199 16 C -0.179198 17 C -0.036315 18 H 0.143244 19 H 0.151313 20 H 0.140002 21 H 0.155206 22 H 0.155205 23 H 0.140002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518597 2 C -0.083201 3 C -0.083199 4 C 0.518598 5 C -0.047515 6 C -0.047515 11 O -0.460251 12 O -0.460250 13 C -0.014653 14 C 0.103688 15 C -0.023993 16 C -0.023993 17 C 0.103686 APT charges: 1 1 C 0.518597 2 C -0.253798 3 C -0.253795 4 C 0.518598 5 C -0.231985 6 C -0.231985 7 H 0.170597 8 H 0.170596 9 H 0.184470 10 H 0.184470 11 O -0.460251 12 O -0.460250 13 C -0.309210 14 C -0.036314 15 C -0.179199 16 C -0.179198 17 C -0.036315 18 H 0.143244 19 H 0.151313 20 H 0.140002 21 H 0.155206 22 H 0.155205 23 H 0.140002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.518597 2 C -0.083201 3 C -0.083199 4 C 0.518598 5 C -0.047515 6 C -0.047515 11 O -0.460251 12 O -0.460250 13 C -0.014653 14 C 0.103688 15 C -0.023993 16 C -0.023993 17 C 0.103686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5583 Y= -0.0022 Z= 0.3265 Tot= 1.5921 N-N= 4.399685854118D+02 E-N=-7.943051556878D+02 KE=-4.157682610846D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.452 0.091 109.105 -7.332 0.006 42.285 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 19:41:24 2016.