Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14344. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\EXO IRC with opt 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13671 1.46538 -0.25391 C 0.0556 0.69827 -0.92814 C 0.05565 -0.69831 -0.92814 C 1.13682 -1.46533 -0.25392 C 2.23127 -0.66651 0.39334 C 2.23122 0.66665 0.39334 H -0.46411 1.24643 -1.7186 H -0.46403 -1.24651 -1.71859 H 3.02122 -1.26467 0.8545 H 3.02113 1.26487 0.8545 O 1.16056 -2.67905 -0.22568 O 1.16033 2.67911 -0.22566 C -1.05056 -0.00003 1.40151 C -1.46339 -1.15754 0.50711 C -2.5346 -0.7056 -0.28984 C -2.53458 0.70551 -0.28987 C -1.46336 1.15746 0.50706 H -1.65677 0. 2.33387 H -0.00337 -0.00004 1.73288 H -1.2274 -2.18396 0.73803 H -3.18554 -1.32991 -0.87748 H -3.18551 1.32982 -0.87753 H -1.22734 2.18388 0.73794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136705 1.465381 -0.253913 2 6 0 0.055598 0.698269 -0.928136 3 6 0 0.055651 -0.698307 -0.928135 4 6 0 1.136820 -1.465329 -0.253920 5 6 0 2.231272 -0.666510 0.393336 6 6 0 2.231221 0.666647 0.393337 7 1 0 -0.464107 1.246426 -1.718603 8 1 0 -0.464030 -1.246508 -1.718586 9 1 0 3.021222 -1.264668 0.854499 10 1 0 3.021126 1.264865 0.854500 11 8 0 1.160556 -2.679053 -0.225683 12 8 0 1.160329 2.679106 -0.225663 13 6 0 -1.050564 -0.000031 1.401512 14 6 0 -1.463394 -1.157543 0.507108 15 6 0 -2.534599 -0.705596 -0.289838 16 6 0 -2.534580 0.705508 -0.289867 17 6 0 -1.463356 1.157457 0.507057 18 1 0 -1.656774 -0.000002 2.333873 19 1 0 -0.003373 -0.000041 1.732882 20 1 0 -1.227400 -2.183958 0.738028 21 1 0 -3.185540 -1.329912 -0.877478 22 1 0 -3.185508 1.329820 -0.877525 23 1 0 -1.227343 2.183876 0.737943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487222 0.000000 3 C 2.510936 1.396576 0.000000 4 C 2.930710 2.510929 1.487217 0.000000 5 C 2.482331 2.888333 2.545707 1.501625 0.000000 6 C 1.501624 2.545707 2.888337 2.482333 1.333157 7 H 2.180793 1.093347 2.162631 3.473022 3.922331 8 H 3.473033 2.162633 1.093346 2.180791 3.472933 9 H 3.497592 3.978170 3.506160 2.195411 1.092925 10 H 2.195411 3.506163 3.978175 3.497594 2.136996 11 O 4.144599 3.622247 2.374365 1.214284 2.362191 12 O 1.214284 2.374366 3.622251 4.144598 3.566963 13 C 3.109986 2.671793 2.671808 3.110016 3.497293 14 C 3.770862 2.794870 2.139700 2.726721 3.728889 15 C 4.265314 3.014528 2.667746 3.749374 4.814746 16 C 3.749271 2.667670 3.014528 4.265326 5.006251 17 C 2.726575 2.139592 2.794820 3.770810 4.121901 18 H 4.080136 3.749734 3.749763 4.080199 4.396228 19 H 2.719300 2.751751 2.751740 2.719281 2.689275 20 H 4.459890 3.567831 2.574777 2.662691 3.792608 21 H 5.185007 3.823749 3.302546 4.369206 5.603296 22 H 4.369072 3.302452 3.823738 5.185003 5.911170 23 H 2.662468 2.574643 3.567754 4.459793 4.495050 6 7 8 9 10 6 C 0.000000 7 H 3.472928 0.000000 8 H 3.922341 2.492934 0.000000 9 H 2.136995 5.007391 4.332214 0.000000 10 H 1.092925 4.332211 5.007402 2.529533 0.000000 11 O 3.566962 4.503080 2.630632 2.574754 4.492550 12 O 2.362194 2.630634 4.503089 4.492552 2.574761 13 C 3.497283 3.410675 3.410680 4.298601 4.298586 14 C 4.121989 3.425118 2.441384 4.499326 5.108783 15 C 5.006278 3.184132 2.573162 5.699931 6.004857 16 C 4.814679 2.573079 3.184145 6.004840 5.699853 17 C 3.728770 2.441306 3.425082 5.108703 4.499203 18 H 4.396204 4.404384 4.404411 5.066712 5.066674 19 H 2.689287 3.698473 3.698448 3.393967 3.393985 20 H 4.495200 4.287795 2.737973 4.348500 5.473383 21 H 5.911220 3.840730 2.849743 6.444214 6.946605 22 H 5.603199 2.849630 3.840741 6.946566 6.444101 23 H 3.792414 2.737875 4.287740 5.473239 4.348293 11 12 13 14 15 11 O 0.000000 12 O 5.358159 0.000000 13 C 3.835880 3.835821 0.000000 14 C 3.120431 4.705396 1.519941 0.000000 15 C 4.189608 5.011269 2.358145 1.409560 0.000000 16 C 5.011327 4.189459 2.358146 2.292066 1.411104 17 C 4.705383 3.120259 1.519943 2.315000 2.292067 18 H 4.654674 4.654558 1.112110 2.171259 2.855223 19 H 3.516790 3.516807 1.098369 2.230245 3.316068 20 H 2.622249 5.502667 2.289327 1.078214 2.225047 21 H 4.597126 5.948417 3.394186 2.216433 1.076483 22 H 5.948465 4.596933 3.394186 3.327140 2.216298 23 H 5.502610 2.621978 2.289328 3.357691 3.333812 16 17 18 19 20 16 C 0.000000 17 C 1.409563 0.000000 18 H 2.855223 2.171262 0.000000 19 H 3.316070 2.230246 1.759240 0.000000 20 H 3.333812 3.357689 2.738749 2.693969 0.000000 21 H 2.216297 3.327140 3.797178 4.325358 2.678351 22 H 1.076483 2.216435 3.797174 4.325360 4.334840 23 H 2.225047 1.078214 2.738745 2.693975 4.367834 21 22 23 21 H 0.000000 22 H 2.659732 0.000000 23 H 4.334839 2.678350 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): 1.1358867 0.9441329 0.6128399 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 434.6476456845 Hartrees. Integral buffers will 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) = 0.485271868034E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0012 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=9.57D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=6.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=3.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.25D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.25D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.87D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.03D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.11D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.23D-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 -- -1.17854 -1.17772 -1.14759 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92815 -0.92758 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66025 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54742 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48006 -0.44444 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34969 Alpha virt. eigenvalues -- -0.06057 -0.01214 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11405 0.11865 Alpha virt. eigenvalues -- 0.12969 0.13599 0.14091 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17070 0.18145 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21047 0.21273 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.479075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271772 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.479073 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.240902 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 0.820488 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817195 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817195 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471556 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471554 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 4.322912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.050024 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.171972 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.171945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.050053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821932 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 0.835793 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.844808 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.841920 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.841922 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.844804 Mulliken charges: 1 1 C 0.520925 2 C -0.271725 3 C -0.271772 4 C 0.520927 5 C -0.240893 6 C -0.240902 7 H 0.179512 8 H 0.179515 9 H 0.182805 10 H 0.182805 11 O -0.471556 12 O -0.471554 13 C -0.322912 14 C -0.050024 15 C -0.171972 16 C -0.171945 17 C -0.050053 18 H 0.178068 19 H 0.164207 20 H 0.155192 21 H 0.158080 22 H 0.158078 23 H 0.155196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520925 2 C -0.092214 3 C -0.092257 4 C 0.520927 5 C -0.058088 6 C -0.058097 11 O -0.471556 12 O -0.471554 13 C 0.019364 14 C 0.105167 15 C -0.013892 16 C -0.013867 17 C 0.105143 APT charges: 1 1 C 0.520925 2 C -0.271725 3 C -0.271772 4 C 0.520927 5 C -0.240893 6 C -0.240902 7 H 0.179512 8 H 0.179515 9 H 0.182805 10 H 0.182805 11 O -0.471556 12 O -0.471554 13 C -0.322912 14 C -0.050024 15 C -0.171972 16 C -0.171945 17 C -0.050053 18 H 0.178068 19 H 0.164207 20 H 0.155192 21 H 0.158080 22 H 0.158078 23 H 0.155196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.520925 2 C -0.092214 3 C -0.092257 4 C 0.520927 5 C -0.058088 6 C -0.058097 11 O -0.471556 12 O -0.471554 13 C 0.019364 14 C 0.105167 15 C -0.013892 16 C -0.013867 17 C 0.105143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8052 Y= 0.0001 Z= 1.0904 Tot= 2.1089 N-N= 4.346476456845D+02 E-N=-7.838214304075D+02 KE=-4.140644916036D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.447 -0.004 130.762 5.951 0.000 44.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002123 -0.000001100 -0.000001796 2 6 0.000001907 -0.000002995 0.000003317 3 6 0.000004130 0.000002650 0.000002092 4 6 -0.000003369 -0.000000243 -0.000001124 5 6 -0.000001501 -0.000000253 0.000000136 6 6 -0.000001546 0.000000978 0.000000074 7 1 0.000001303 -0.000001118 -0.000002695 8 1 0.000000118 0.000001176 -0.000000340 9 1 0.000000462 -0.000000294 0.000000015 10 1 0.000000247 0.000000224 -0.000000051 11 8 -0.000000851 0.000000924 0.000000406 12 8 -0.000000147 -0.000000222 0.000000185 13 6 -0.000000585 -0.000000897 -0.000002904 14 6 0.000002121 -0.000000694 0.000000829 15 6 -0.000000486 -0.000001906 0.000000154 16 6 -0.000003386 0.000000174 0.000001178 17 6 0.000002893 0.000002005 0.000000329 18 1 -0.000000440 0.000000114 -0.000000282 19 1 0.000002249 -0.000000102 -0.000004157 20 1 -0.000001137 0.000000713 0.000001446 21 1 0.000000027 -0.000000214 -0.000000330 22 1 -0.000000110 0.000000221 -0.000000530 23 1 -0.000004023 0.000000862 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004157 RMS 0.000001695 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 0.3107 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 1.107043 1.465431 -0.241955 2 6 0 0.039977 0.690775 -0.931999 3 6 0 0.040028 -0.690813 -0.931997 4 6 0 1.107158 -1.465380 -0.241962 5 6 0 2.201264 -0.666513 0.405719 6 6 0 2.201213 0.666648 0.405720 7 1 0 -0.504257 1.249831 -1.698716 8 1 0 -0.504179 -1.249915 -1.698699 9 1 0 2.991065 -1.264603 0.867245 10 1 0 2.990969 1.264799 0.867246 11 8 0 1.129314 -2.678605 -0.213888 12 8 0 1.129087 2.678656 -0.213868 13 6 0 -1.081338 -0.000032 1.411636 14 6 0 -1.512893 -1.160345 0.530803 15 6 0 -2.561496 -0.712002 -0.274820 16 6 0 -2.561477 0.711913 -0.274849 17 6 0 -1.512856 1.160258 0.530753 18 1 0 -1.681722 -0.000003 2.349451 19 1 0 -0.032972 -0.000042 1.736429 20 1 0 -1.257259 -2.183991 0.750948 21 1 0 -3.211226 -1.328118 -0.872219 22 1 0 -3.211194 1.328025 -0.872266 23 1 0 -1.257199 2.183907 0.750860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488248 0.000000 3 C 2.502812 1.381588 0.000000 4 C 2.930811 2.502805 1.488244 0.000000 5 C 2.482335 2.881472 2.541853 1.501582 0.000000 6 C 1.501581 2.541853 2.881477 2.482336 1.333161 7 H 2.182870 1.093887 2.156433 3.477235 3.926940 8 H 3.477246 2.156434 1.093886 2.182869 3.476831 9 H 3.497563 3.971108 3.503587 2.195394 1.092934 10 H 2.195395 3.503590 3.971114 3.497565 2.136961 11 O 4.144190 3.613178 2.377717 1.213751 2.362521 12 O 1.213750 2.377719 3.613182 4.144190 3.567016 13 C 3.109816 2.688343 2.688356 3.109847 3.497362 14 C 3.788920 2.824506 2.184446 2.748614 3.748930 15 C 4.266201 3.027759 2.683329 3.745355 4.811349 16 C 3.745251 2.683254 3.027756 4.266212 5.004690 17 C 2.748469 2.184342 2.824456 3.788871 4.140944 18 H 4.079227 3.769528 3.769555 4.079290 4.393166 19 H 2.713162 2.757364 2.757352 2.713143 2.684545 20 H 4.460276 3.574830 2.597082 2.663220 3.792533 21 H 5.181563 3.827509 3.313667 4.366293 5.600527 22 H 4.366158 3.313573 3.827495 5.181560 5.908141 23 H 2.662992 2.596945 3.574748 4.460177 4.494995 6 7 8 9 10 6 C 0.000000 7 H 3.476826 0.000000 8 H 3.926950 2.499746 0.000000 9 H 2.136961 5.012365 4.336014 0.000000 10 H 1.092934 4.336010 5.012376 2.529401 0.000000 11 O 3.567015 4.506204 2.629471 2.575727 4.492776 12 O 2.362524 2.629473 4.506212 4.492778 2.575734 13 C 3.497352 3.401392 3.401397 4.298833 4.298818 14 C 4.141030 3.434683 2.448715 4.517710 5.126332 15 C 5.004718 3.179386 2.559167 5.695666 6.003492 16 C 4.811282 2.559083 3.179401 6.003475 5.695587 17 C 3.748812 2.448638 3.434650 5.126254 4.517587 18 H 4.393142 4.397291 4.397318 5.062715 5.062677 19 H 2.684556 3.685717 3.685692 3.391076 3.391094 20 H 4.495148 4.284740 2.727709 4.348225 5.473126 21 H 5.908191 3.828394 2.831482 6.441908 6.943787 22 H 5.600430 2.831368 3.828406 6.943748 6.441795 23 H 3.792335 2.727607 4.284683 5.472980 4.348014 11 12 13 14 15 11 O 0.000000 12 O 5.357261 0.000000 13 C 3.834588 3.834529 0.000000 14 C 3.137027 4.719377 1.519353 0.000000 15 C 4.182501 5.012053 2.354125 1.396283 0.000000 16 C 5.012111 4.182351 2.354126 2.292149 1.423914 17 C 4.719367 3.136855 1.519353 2.320603 2.292149 18 H 4.652692 4.652577 1.113534 2.163880 2.857927 19 H 3.511317 3.511334 1.097525 2.233832 3.308390 20 H 2.621314 5.501896 2.288479 1.077805 2.218104 21 H 4.593202 5.943567 3.393557 2.209288 1.076399 22 H 5.943614 4.593009 3.393557 3.323373 2.222781 23 H 5.501836 2.621037 2.288480 3.361224 3.337589 16 17 18 19 20 16 C 0.000000 17 C 1.396285 0.000000 18 H 2.857927 2.163882 0.000000 19 H 3.308392 2.233833 1.759026 0.000000 20 H 3.337589 3.361222 2.739559 2.690666 0.000000 21 H 2.222780 3.323373 3.805579 4.320895 2.680518 22 H 1.076398 2.209289 3.805576 4.320896 4.334390 23 H 2.218105 1.077806 2.739558 2.690671 4.367898 21 22 23 21 H 0.000000 22 H 2.656143 0.000000 23 H 4.334389 2.680517 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): 1.1336335 0.9409555 0.6120686 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 434.3894965154 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.057740 -0.000001 0.022194 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.474564355683E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=9.33D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.08D-04 Max=6.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.81D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.09D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.78D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=4.12D-08 Max=4.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=3.14D-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 0.000780387 0.000080711 -0.000013707 2 6 0.007199640 -0.002037715 -0.007848061 3 6 0.007200961 0.002037531 -0.007848518 4 6 0.000775357 -0.000082186 -0.000012880 5 6 0.000277769 -0.000025375 0.000391130 6 6 0.000277623 0.000026110 0.000391060 7 1 -0.000253588 0.000003079 0.000417080 8 1 -0.000254739 -0.000003061 0.000419406 9 1 0.000027824 0.000003185 0.000047806 10 1 0.000027596 -0.000003245 0.000047735 11 8 -0.000568067 0.000420566 0.000066954 12 8 -0.000567435 -0.000420047 0.000066729 13 6 -0.000443003 -0.000000971 -0.000412064 14 6 -0.008479415 -0.001775567 0.006212901 15 6 0.000962908 -0.002754383 0.001125310 16 6 0.000960187 0.002752767 0.001126370 17 6 -0.008479493 0.001777141 0.006213257 18 1 0.000321331 0.000000070 0.000188615 19 1 0.000003234 -0.000000105 -0.000437218 20 1 -0.000092417 0.000060551 0.000144718 21 1 0.000209304 0.000098571 -0.000216804 22 1 0.000209192 -0.000098572 -0.000217008 23 1 -0.000095157 -0.000059056 0.000147188 ------------------------------------------------------------------- Cartesian Forces: Max 0.008479493 RMS 0.002654480 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 = 0.000019558 at pt 1 Maximum DWI gradient std dev = 0.024594272 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.31057 # 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 1.108889 1.465523 -0.242266 2 6 0 0.055321 0.685131 -0.948426 3 6 0 0.055373 -0.685167 -0.948423 4 6 0 1.108998 -1.465473 -0.242270 5 6 0 2.201987 -0.666532 0.406655 6 6 0 2.201937 0.666668 0.406656 7 1 0 -0.512195 1.252586 -1.691813 8 1 0 -0.512139 -1.252674 -1.691773 9 1 0 2.991677 -1.264440 0.868728 10 1 0 2.991582 1.264635 0.868730 11 8 0 1.128413 -2.678110 -0.213694 12 8 0 1.128188 2.678161 -0.213676 13 6 0 -1.082434 -0.000032 1.410810 14 6 0 -1.531280 -1.163579 0.543620 15 6 0 -2.559178 -0.717714 -0.272062 16 6 0 -2.559162 0.717621 -0.272089 17 6 0 -1.531248 1.163495 0.543573 18 1 0 -1.673974 -0.000003 2.355412 19 1 0 -0.031902 -0.000043 1.725884 20 1 0 -1.259615 -2.184206 0.755409 21 1 0 -3.207004 -1.326570 -0.878312 22 1 0 -3.206977 1.326471 -0.878357 23 1 0 -1.259603 2.184130 0.755359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489188 0.000000 3 C 2.496803 1.370298 0.000000 4 C 2.930997 2.496796 1.489180 0.000000 5 C 2.482262 2.876006 2.538609 1.501344 0.000000 6 C 1.501341 2.538612 2.876011 2.482267 1.333201 7 H 2.185050 1.093939 2.151662 3.480989 3.931077 8 H 3.481005 2.151664 1.093938 2.185046 3.480437 9 H 3.497413 3.965483 3.501353 2.195270 1.092984 10 H 2.195267 3.501358 3.965488 3.497418 2.136909 11 O 4.143778 3.605932 2.379719 1.213128 2.363014 12 O 1.213128 2.379721 3.605935 4.143778 3.567188 13 C 3.111657 2.707385 2.707396 3.111682 3.498567 14 C 3.807924 2.856787 2.229918 2.771251 3.768700 15 C 4.268738 3.043197 2.700814 3.743734 4.809570 16 C 3.743641 2.700743 3.043195 4.268746 5.004510 17 C 2.771117 2.229821 2.856742 3.807877 4.159903 18 H 4.079219 3.791467 3.791493 4.079276 4.389190 19 H 2.706086 2.762065 2.762051 2.706061 2.678588 20 H 4.463820 3.586810 2.622852 2.668757 3.795741 21 H 5.179506 3.833357 3.325570 4.364828 5.598569 22 H 4.364705 3.325481 3.833344 5.179499 5.905948 23 H 2.668596 2.622767 3.586767 4.463758 4.497830 6 7 8 9 10 6 C 0.000000 7 H 3.480429 0.000000 8 H 3.931092 2.505259 0.000000 9 H 2.136908 5.016862 4.339703 0.000000 10 H 1.092984 4.339698 5.016879 2.529075 0.000000 11 O 3.567188 4.508525 2.628306 2.577179 4.493136 12 O 2.363017 2.628310 4.508537 4.493138 2.577187 13 C 3.498558 3.394185 3.394167 4.300111 4.300097 14 C 4.159985 3.445801 2.458367 4.535748 5.143753 15 C 5.004537 3.176147 2.547965 5.693179 6.003502 16 C 4.809508 2.547917 3.176141 6.003486 5.693105 17 C 3.768589 2.458324 3.445755 5.143680 4.535631 18 H 4.389168 4.393033 4.393034 5.057403 5.057365 19 H 2.678601 3.671567 3.671523 3.387543 3.387562 20 H 4.497939 4.284748 2.723081 4.351125 5.475401 21 H 5.905996 3.817830 2.815933 6.440470 6.941827 22 H 5.598478 2.815852 3.817825 6.941789 6.440363 23 H 3.795595 2.723057 4.284714 5.475296 4.350965 11 12 13 14 15 11 O 0.000000 12 O 5.356271 0.000000 13 C 3.833922 3.833865 0.000000 14 C 3.152982 4.733417 1.518987 0.000000 15 C 4.176707 5.013187 2.351148 1.385895 0.000000 16 C 5.013244 4.176564 2.351149 2.293651 1.435335 17 C 4.733411 3.152815 1.518990 2.327074 2.293654 18 H 4.650370 4.650257 1.114537 2.157976 2.863969 19 H 3.504331 3.504351 1.096762 2.236000 3.300600 20 H 2.624077 5.503030 2.287260 1.077189 2.212500 21 H 4.589577 5.939151 3.393167 2.203748 1.076069 22 H 5.939197 4.589393 3.393168 3.321194 2.228437 23 H 5.503004 2.623860 2.287263 3.365382 3.341434 16 17 18 19 20 16 C 0.000000 17 C 1.385899 0.000000 18 H 2.863966 2.157976 0.000000 19 H 3.300603 2.236005 1.758609 0.000000 20 H 3.341433 3.365377 2.739059 2.686944 0.000000 21 H 2.228435 3.321196 3.816665 4.315412 2.682705 22 H 1.076069 2.203750 3.816661 4.315416 4.334312 23 H 2.212498 1.077190 2.739035 2.686964 4.368335 21 22 23 21 H 0.000000 22 H 2.653041 0.000000 23 H 4.334312 2.682699 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): 1.1308926 0.9371200 0.6110652 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 434.0534112690 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000023 0.000000 0.000090 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) = 0.448424579557E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=9.28D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.85D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.56D-05 Max=3.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.75D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.64D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.85D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.63D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.60D-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 0.001587357 0.000011767 -0.000472135 2 6 0.011304768 -0.002841881 -0.012338051 3 6 0.011302685 0.002842500 -0.012336797 4 6 0.001587008 -0.000011819 -0.000471243 5 6 0.000570257 -0.000034750 0.000783233 6 6 0.000570769 0.000034537 0.000783071 7 1 -0.000329489 0.000061206 0.000471487 8 1 -0.000329298 -0.000060962 0.000471779 9 1 0.000043549 0.000011459 0.000099256 10 1 0.000043611 -0.000011504 0.000099247 11 8 -0.000989870 0.000531220 0.000243912 12 8 -0.000988729 -0.000531534 0.000243383 13 6 -0.001175192 0.000000059 -0.000272053 14 6 -0.012920818 -0.002603119 0.009873385 15 6 0.000999281 -0.003509114 0.001630479 16 6 0.000998468 0.003508428 0.001631305 17 6 -0.012924234 0.002603328 0.009875619 18 1 0.000562933 -0.000000094 0.000396222 19 1 0.000027784 0.000000039 -0.000734496 20 1 -0.000246131 -0.000003465 0.000369898 21 1 0.000275866 0.000116066 -0.000358873 22 1 0.000275719 -0.000116212 -0.000358764 23 1 -0.000246294 0.000003844 0.000370136 ------------------------------------------------------------------- Cartesian Forces: Max 0.012924234 RMS 0.004108340 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 = 0.000019230 at pt 67 Maximum DWI gradient std dev = 0.020081719 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31047 NET REACTION COORDINATE UP TO THIS POINT = 0.62104 # 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 1.111406 1.465540 -0.243237 2 6 0 0.070900 0.680822 -0.965379 3 6 0 0.070948 -0.680858 -0.965374 4 6 0 1.111515 -1.465490 -0.243240 5 6 0 2.202871 -0.666565 0.407852 6 6 0 2.202822 0.666701 0.407853 7 1 0 -0.517966 1.254963 -1.686733 8 1 0 -0.517909 -1.255050 -1.686693 9 1 0 2.992353 -1.264253 0.870667 10 1 0 2.992259 1.264447 0.870668 11 8 0 1.127341 -2.677609 -0.213352 12 8 0 1.127118 2.677660 -0.213333 13 6 0 -1.084356 -0.000032 1.410736 14 6 0 -1.549067 -1.166881 0.557068 15 6 0 -2.557898 -0.722369 -0.269707 16 6 0 -2.557884 0.722276 -0.269733 17 6 0 -1.549040 1.166798 0.557025 18 1 0 -1.664633 -0.000005 2.363180 19 1 0 -0.030861 -0.000042 1.713747 20 1 0 -1.264608 -2.184773 0.762583 21 1 0 -3.203040 -1.325127 -0.884351 22 1 0 -3.203015 1.325027 -0.884395 23 1 0 -1.264598 2.184698 0.762534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489941 0.000000 3 C 2.492199 1.361681 0.000000 4 C 2.931029 2.492192 1.489933 0.000000 5 C 2.482153 2.871675 2.535951 1.501086 0.000000 6 C 1.501083 2.535953 2.871681 2.482158 1.333266 7 H 2.186979 1.093962 2.148159 3.484214 3.934783 8 H 3.484227 2.148160 1.093961 2.186975 3.483687 9 H 3.497215 3.960968 3.499429 2.195185 1.093028 10 H 2.195184 3.499432 3.960974 3.497220 2.136853 11 O 4.143287 3.600094 2.380865 1.212591 2.363674 12 O 1.212591 2.380867 3.600098 4.143287 3.567487 13 C 3.115268 2.728388 2.728396 3.115293 3.500844 14 C 3.827302 2.890700 2.275631 2.794344 3.788090 15 C 4.272170 3.059981 2.719652 3.743998 4.809067 16 C 3.743906 2.719586 3.059977 4.272178 5.005277 17 C 2.794215 2.275542 2.890656 3.827259 4.178554 18 H 4.080150 3.815089 3.815111 4.080204 4.384655 19 H 2.698609 2.766161 2.766146 2.698584 2.671923 20 H 4.470111 3.602925 2.651660 2.678620 3.801868 21 H 5.178155 3.840453 3.337761 4.364184 5.597086 22 H 4.364064 3.337675 3.840438 5.178149 5.904231 23 H 2.678461 2.651580 3.602882 4.470051 4.503203 6 7 8 9 10 6 C 0.000000 7 H 3.483681 0.000000 8 H 3.934797 2.510014 0.000000 9 H 2.136852 5.020865 4.343053 0.000000 10 H 1.093028 4.343049 5.020880 2.528700 0.000000 11 O 3.567487 4.510323 2.627024 2.578942 4.493643 12 O 2.363677 2.627028 4.510334 4.493644 2.578950 13 C 3.500836 3.389709 3.389690 4.302265 4.302252 14 C 4.178632 3.458778 2.470936 4.553276 5.160750 15 C 5.005303 3.174764 2.540306 5.692046 6.004343 16 C 4.809006 2.540258 3.174759 6.004327 5.691973 17 C 3.787983 2.470898 3.458735 5.160681 4.553164 18 H 4.384633 4.392219 4.392219 5.051083 5.051047 19 H 2.671937 3.657264 3.657219 3.383613 3.383633 20 H 4.503311 4.288171 2.724132 4.356691 5.479938 21 H 5.904279 3.809240 2.803318 6.439463 6.940297 22 H 5.596997 2.803238 3.809236 6.940259 6.439359 23 H 3.801725 2.724110 4.288137 5.479834 4.356534 11 12 13 14 15 11 O 0.000000 12 O 5.355269 0.000000 13 C 3.833886 3.833830 0.000000 14 C 3.168440 4.747207 1.518631 0.000000 15 C 4.172185 5.014251 2.348826 1.378002 0.000000 16 C 5.014308 4.172043 2.348827 2.295697 1.444645 17 C 4.747206 3.168277 1.518633 2.333679 2.295699 18 H 4.647925 4.647815 1.115290 2.153368 2.872600 19 H 3.496357 3.496376 1.096206 2.237045 3.292684 20 H 2.629973 5.505998 2.285975 1.076688 2.208358 21 H 4.586027 5.934883 3.392952 2.199627 1.075784 22 H 5.934929 4.585847 3.392952 3.320085 2.232901 23 H 5.505974 2.629759 2.285979 3.369898 3.345024 16 17 18 19 20 16 C 0.000000 17 C 1.378004 0.000000 18 H 2.872598 2.153366 0.000000 19 H 3.292686 2.237049 1.758117 0.000000 20 H 3.345022 3.369893 2.737726 2.683262 0.000000 21 H 2.232900 3.320086 3.830027 4.309140 2.684939 22 H 1.075785 2.199628 3.830023 4.309143 4.334588 23 H 2.208357 1.076690 2.737704 2.683282 4.369470 21 22 23 21 H 0.000000 22 H 2.650154 0.000000 23 H 4.334589 2.684934 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): 1.1278366 0.9327791 0.6099170 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 433.6594346676 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000020 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000013 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) = 0.414825512992E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=3.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.73D-07 Max=9.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.76D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=4.10D-08 Max=6.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.00D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.45D-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 0.002416074 -0.000049790 -0.001172700 2 6 0.012991885 -0.002458493 -0.014372491 3 6 0.012989869 0.002459299 -0.014370841 4 6 0.002415901 0.000049717 -0.001171802 5 6 0.000809670 -0.000040569 0.001122902 6 6 0.000809974 0.000040363 0.001122661 7 1 -0.000224149 0.000069759 0.000348844 8 1 -0.000224124 -0.000069722 0.000348849 9 1 0.000049455 0.000014704 0.000154111 10 1 0.000049493 -0.000014734 0.000154078 11 8 -0.001311988 0.000580827 0.000474151 12 8 -0.001310943 -0.000581280 0.000473619 13 6 -0.002048318 0.000000030 0.000379499 14 6 -0.014323106 -0.002827055 0.011558545 15 6 0.000422838 -0.003220002 0.001653179 16 6 0.000421816 0.003219425 0.001653991 17 6 -0.014326582 0.002827693 0.011561198 18 1 0.000746156 -0.000000147 0.000578484 19 1 0.000028181 0.000000072 -0.000936961 20 1 -0.000473096 -0.000048188 0.000623681 21 1 0.000282183 0.000110114 -0.000403414 22 1 0.000282037 -0.000110226 -0.000403325 23 1 -0.000473227 0.000048205 0.000623744 ------------------------------------------------------------------- Cartesian Forces: Max 0.014372491 RMS 0.004684233 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 = 0.000013212 at pt 45 Maximum DWI gradient std dev = 0.011764433 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31048 NET REACTION COORDINATE UP TO THIS POINT = 0.93152 # 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 1.114675 1.465482 -0.245029 2 6 0 0.086535 0.677672 -0.982681 3 6 0 0.086581 -0.677707 -0.982673 4 6 0 1.114783 -1.465432 -0.245030 5 6 0 2.203950 -0.666607 0.409323 6 6 0 2.203901 0.666743 0.409323 7 1 0 -0.521071 1.256914 -1.684089 8 1 0 -0.521013 -1.257000 -1.684048 9 1 0 2.992980 -1.264067 0.873284 10 1 0 2.992887 1.264262 0.873285 11 8 0 1.126095 -2.677099 -0.212823 12 8 0 1.125872 2.677150 -0.212805 13 6 0 -1.087188 -0.000032 1.411581 14 6 0 -1.566220 -1.170021 0.570873 15 6 0 -2.557567 -0.726014 -0.267656 16 6 0 -2.557554 0.725920 -0.267680 17 6 0 -1.566196 1.169939 0.570833 18 1 0 -1.653808 -0.000007 2.372777 19 1 0 -0.029989 -0.000041 1.700165 20 1 0 -1.272602 -2.185614 0.772658 21 1 0 -3.199388 -1.323856 -0.890138 22 1 0 -3.199365 1.323754 -0.890181 23 1 0 -1.272593 2.185540 0.772610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490586 0.000000 3 C 2.488846 1.355379 0.000000 4 C 2.930914 2.488838 1.490579 0.000000 5 C 2.482035 2.868484 2.533974 1.500861 0.000000 6 C 1.500858 2.533975 2.868491 2.482040 1.333350 7 H 2.188621 1.093929 2.145689 3.486843 3.938025 8 H 3.486855 2.145690 1.093928 2.188617 3.486572 9 H 3.497012 3.957572 3.497935 2.195176 1.093064 10 H 2.195175 3.497938 3.957579 3.497017 2.136805 11 O 4.142722 3.595532 2.381350 1.212148 2.364511 12 O 1.212148 2.381353 3.595537 4.142722 3.567913 13 C 3.120943 2.751254 2.751260 3.120967 3.504344 14 C 3.846916 2.925593 2.321127 2.817933 3.807059 15 C 4.276508 3.077803 2.739544 3.746119 4.809768 16 C 3.746028 2.739482 3.077797 4.276517 5.006933 17 C 2.817809 2.321046 2.925551 3.846877 4.196783 18 H 4.082286 3.840200 3.840218 4.082338 4.379704 19 H 2.691057 2.769572 2.769556 2.691033 2.664782 20 H 4.479428 3.623103 2.683720 2.693318 3.811273 21 H 5.177616 3.848633 3.350174 4.364434 5.596127 22 H 4.364315 3.350093 3.848616 5.177611 5.903055 23 H 2.693161 2.683643 3.623058 4.479369 4.511437 6 7 8 9 10 6 C 0.000000 7 H 3.486567 0.000000 8 H 3.938038 2.513914 0.000000 9 H 2.136804 5.024347 4.346049 0.000000 10 H 1.093064 4.346046 5.024361 2.528329 0.000000 11 O 3.567914 4.511567 2.625671 2.580997 4.494315 12 O 2.364514 2.625675 4.511576 4.494316 2.581005 13 C 3.504336 3.388743 3.388723 4.305266 4.305254 14 C 4.196857 3.473788 2.486905 4.570186 5.177126 15 C 5.006960 3.175783 2.536861 5.692084 6.005870 16 C 4.809708 2.536815 3.175779 6.005854 5.692012 17 C 3.806957 2.486871 3.473749 5.177060 4.570078 18 H 4.379683 4.395578 4.395576 5.043706 5.043672 19 H 2.664796 3.643387 3.643343 3.379325 3.379345 20 H 4.511543 4.295510 2.731779 4.365154 5.486908 21 H 5.903102 3.803172 2.794362 6.438840 6.939184 22 H 5.596040 2.794283 3.803169 6.939148 6.438737 23 H 3.811132 2.731758 4.295477 5.486806 4.364997 11 12 13 14 15 11 O 0.000000 12 O 5.354249 0.000000 13 C 3.834579 3.834523 0.000000 14 C 3.183398 4.760486 1.518267 0.000000 15 C 4.168825 5.015202 2.347105 1.372240 0.000000 16 C 5.015259 4.168685 2.347105 2.297936 1.451934 17 C 4.760488 3.183238 1.518268 2.339959 2.297937 18 H 4.645429 4.645323 1.115776 2.150223 2.883704 19 H 3.487505 3.487523 1.095878 2.236997 3.284510 20 H 2.639409 5.510924 2.284594 1.076271 2.205407 21 H 4.582557 5.930827 3.392906 2.196693 1.075562 22 H 5.930872 4.582379 3.392907 3.319753 2.236290 23 H 5.510902 2.639196 2.284597 3.374418 3.348202 16 17 18 19 20 16 C 0.000000 17 C 1.372241 0.000000 18 H 2.883702 2.150221 0.000000 19 H 3.284512 2.237001 1.757611 0.000000 20 H 3.348199 3.374413 2.735430 2.679755 0.000000 21 H 2.236289 3.319754 3.845518 4.302005 2.687010 22 H 1.075562 2.196693 3.845515 4.302007 4.335103 23 H 2.205406 1.076272 2.735411 2.679773 4.371154 21 22 23 21 H 0.000000 22 H 2.647610 0.000000 23 H 4.335104 2.687006 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): 1.1245263 0.9279580 0.6086428 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 433.2120236021 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000020 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.378896773184E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.52D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=2.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.04D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.85D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.62D-07 Max=1.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.51D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.91D-09 Max=9.78D-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 0.003089199 -0.000105970 -0.001922892 2 6 0.013193582 -0.001806037 -0.014793783 3 6 0.013191704 0.001806858 -0.014792219 4 6 0.003089145 0.000105915 -0.001921969 5 6 0.000994926 -0.000043961 0.001362092 6 6 0.000995111 0.000043745 0.001361816 7 1 -0.000047609 0.000060433 0.000146543 8 1 -0.000047564 -0.000060390 0.000146525 9 1 0.000040171 0.000013261 0.000212895 10 1 0.000040197 -0.000013284 0.000212852 11 8 -0.001516758 0.000606755 0.000706862 12 8 -0.001515819 -0.000607319 0.000706330 13 6 -0.002836538 0.000000029 0.001215939 14 6 -0.014110967 -0.002586489 0.011862156 15 6 -0.000220054 -0.002530390 0.001540406 16 6 -0.000221166 0.002529934 0.001541244 17 6 -0.014114356 0.002587075 0.011864777 18 1 0.000852968 -0.000000168 0.000700361 19 1 0.000000678 0.000000085 -0.001037398 20 1 -0.000689240 -0.000076506 0.000832346 21 1 0.000260921 0.000094461 -0.000388671 22 1 0.000260782 -0.000094558 -0.000388580 23 1 -0.000689313 0.000076521 0.000832371 ------------------------------------------------------------------- Cartesian Forces: Max 0.014793783 RMS 0.004749421 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= -0.0025020989 Current lowest Hessian eigenvalue = 0.0000864358 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007751 at pt 34 Maximum DWI gradient std dev = 0.008463214 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31049 NET REACTION COORDINATE UP TO THIS POINT = 1.24202 # 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 1.118674 1.465351 -0.247702 2 6 0 0.102091 0.675392 -1.000140 3 6 0 0.102135 -0.675426 -1.000131 4 6 0 1.118783 -1.465302 -0.247703 5 6 0 2.205230 -0.666655 0.411032 6 6 0 2.205181 0.666790 0.411032 7 1 0 -0.521402 1.258455 -1.684124 8 1 0 -0.521342 -1.258541 -1.684084 9 1 0 2.993392 -1.263921 0.876781 10 1 0 2.993299 1.264115 0.876781 11 8 0 1.124693 -2.676553 -0.212094 12 8 0 1.124471 2.676603 -0.212076 13 6 0 -1.090921 -0.000032 1.413438 14 6 0 -1.582773 -1.172804 0.584752 15 6 0 -2.558002 -0.728789 -0.265776 16 6 0 -2.557991 0.728694 -0.265799 17 6 0 -1.582754 1.172723 0.584715 18 1 0 -1.641890 -0.000009 2.383939 19 1 0 -0.029508 -0.000040 1.685571 20 1 0 -1.283510 -2.186621 0.785350 21 1 0 -3.196040 -1.322769 -0.895522 22 1 0 -3.196019 1.322665 -0.895564 23 1 0 -1.283501 2.186547 0.785302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491187 0.000000 3 C 2.486449 1.350818 0.000000 4 C 2.930653 2.486442 1.491182 0.000000 5 C 2.481932 2.866302 2.532679 1.500711 0.000000 6 C 1.500709 2.532680 2.866309 2.481936 1.333445 7 H 2.189969 1.093865 2.143955 3.488891 3.940844 8 H 3.488902 2.143956 1.093864 2.189966 3.489131 9 H 3.496850 3.955173 3.496926 2.195262 1.093091 10 H 2.195262 3.496929 3.955180 3.496854 2.136785 11 O 4.142062 3.591973 2.381415 1.211790 2.365489 12 O 1.211790 2.381418 3.591977 4.142062 3.568428 13 C 3.128745 2.775758 2.775762 3.128769 3.509105 14 C 3.866609 2.960824 2.366042 2.841996 3.825615 15 C 4.281650 3.096306 2.760155 3.749870 4.811477 16 C 3.749781 2.760097 3.096299 4.281660 5.009329 17 C 2.841877 2.365968 2.960784 3.866574 4.214534 18 H 4.085772 3.866475 3.866489 4.085821 4.374598 19 H 2.683884 2.772466 2.772448 2.683861 2.657608 20 H 4.491613 3.646777 2.718761 2.712657 3.823835 21 H 5.177841 3.857623 3.362730 4.365510 5.595649 22 H 4.365394 3.362652 3.857606 5.177837 5.902379 23 H 2.712502 2.718686 3.646731 4.491555 4.522398 6 7 8 9 10 6 C 0.000000 7 H 3.489126 0.000000 8 H 3.940855 2.516996 0.000000 9 H 2.136784 5.027364 4.348726 0.000000 10 H 1.093091 4.348722 5.027377 2.528036 0.000000 11 O 3.568429 4.512294 2.624299 2.583257 4.495131 12 O 2.365491 2.624303 4.512302 4.495132 2.583264 13 C 3.509097 3.391613 3.391593 4.308948 4.308935 14 C 4.214604 3.490750 2.506313 4.586379 5.192715 15 C 5.009354 3.179401 2.537759 5.692959 6.007832 16 C 4.811418 2.537713 3.179398 6.007817 5.692889 17 C 3.825518 2.506282 3.490714 5.192653 4.586274 18 H 4.374579 4.403222 4.403219 5.035359 5.035327 19 H 2.657621 3.630511 3.630468 3.374828 3.374847 20 H 4.522503 4.306700 2.745967 4.376257 5.496092 21 H 5.902425 3.799776 2.789258 6.438446 6.938367 22 H 5.595563 2.789180 3.799774 6.938332 6.438345 23 H 3.823695 2.745945 4.306667 5.495991 4.376102 11 12 13 14 15 11 O 0.000000 12 O 5.353157 0.000000 13 C 3.836022 3.835966 0.000000 14 C 3.197905 4.773054 1.517904 0.000000 15 C 4.166403 5.015993 2.345884 1.368072 0.000000 16 C 5.016050 4.166265 2.345885 2.300040 1.457483 17 C 4.773060 3.197749 1.517905 2.345527 2.300042 18 H 4.642979 4.642877 1.115992 2.148491 2.896786 19 H 3.478079 3.478096 1.095743 2.236025 3.275990 20 H 2.652238 5.517625 2.283146 1.075929 2.203287 21 H 4.579142 5.926963 3.393001 2.194614 1.075400 22 H 5.927009 4.578967 3.393001 3.319829 2.238786 23 H 5.517603 2.652027 2.283149 3.378612 3.350865 16 17 18 19 20 16 C 0.000000 17 C 1.368073 0.000000 18 H 2.896785 2.148489 0.000000 19 H 3.275992 2.236029 1.757127 0.000000 20 H 3.350863 3.378608 2.732251 2.676575 0.000000 21 H 2.238785 3.319830 3.862634 4.294016 2.688744 22 H 1.075400 2.194615 3.862632 4.294019 4.335695 23 H 2.203286 1.075930 2.732235 2.676592 4.373168 21 22 23 21 H 0.000000 22 H 2.645434 0.000000 23 H 4.335697 2.688740 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): 1.1210530 0.9227289 0.6072747 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 432.7222565213 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000026 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.343430089266E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.40D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=9.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.78D-06 Max=3.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.10D-07 Max=6.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.49D-07 Max=1.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=3.05D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.59D-09 Max=7.74D-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 0.003549177 -0.000152173 -0.002570980 2 6 0.012605156 -0.001239158 -0.014283847 3 6 0.012603638 0.001239990 -0.014282513 4 6 0.003549127 0.000152153 -0.002570098 5 6 0.001121720 -0.000045040 0.001480492 6 6 0.001121830 0.000044820 0.001480186 7 1 0.000128319 0.000046090 -0.000061372 8 1 0.000128360 -0.000046045 -0.000061396 9 1 0.000017143 0.000008945 0.000271434 10 1 0.000017161 -0.000008963 0.000271386 11 8 -0.001611582 0.000642856 0.000899951 12 8 -0.001610754 -0.000643494 0.000899410 13 6 -0.003435410 0.000000022 0.002021944 14 6 -0.013167653 -0.002110411 0.011348227 15 6 -0.000718905 -0.001833829 0.001428077 16 6 -0.000720046 0.001833462 0.001428929 17 6 -0.013170732 0.002110921 0.011350608 18 1 0.000882716 -0.000000166 0.000757358 19 1 -0.000045507 0.000000088 -0.001049265 20 1 -0.000851140 -0.000086006 0.000963924 21 1 0.000229365 0.000076053 -0.000343251 22 1 0.000229224 -0.000076135 -0.000343157 23 1 -0.000851206 0.000086020 0.000963955 ------------------------------------------------------------------- Cartesian Forces: Max 0.014283847 RMS 0.004551266 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 = 0.000004285 at pt 34 Maximum DWI gradient std dev = 0.006366267 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31051 NET REACTION COORDINATE UP TO THIS POINT = 1.55253 # 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 1.123342 1.465149 -0.251239 2 6 0 0.117492 0.673729 -1.017603 3 6 0 0.117534 -0.673762 -1.017592 4 6 0 1.123451 -1.465099 -0.251239 5 6 0 2.206704 -0.666707 0.412914 6 6 0 2.206656 0.666841 0.412914 7 1 0 -0.519104 1.259632 -1.686817 8 1 0 -0.519044 -1.259717 -1.686777 9 1 0 2.993424 -1.263840 0.881311 10 1 0 2.993331 1.264034 0.881310 11 8 0 1.123165 -2.675936 -0.211170 12 8 0 1.122944 2.675986 -0.211153 13 6 0 -1.095510 -0.000032 1.416330 14 6 0 -1.598787 -1.175124 0.598501 15 6 0 -2.559037 -0.730867 -0.263960 16 6 0 -2.559028 0.730772 -0.263982 17 6 0 -1.598772 1.175043 0.598467 18 1 0 -1.629398 -0.000012 2.396294 19 1 0 -0.029634 -0.000038 1.670494 20 1 0 -1.296988 -2.187680 0.800161 21 1 0 -3.192982 -1.321868 -0.900407 22 1 0 -3.192964 1.321764 -0.900447 23 1 0 -1.296980 2.187606 0.800113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491775 0.000000 3 C 2.484731 1.347491 0.000000 4 C 2.930247 2.484724 1.491771 0.000000 5 C 2.481850 2.864953 2.532001 1.500656 0.000000 6 C 1.500653 2.532001 2.864960 2.481854 1.333548 7 H 2.191061 1.093793 2.142704 3.490420 3.943308 8 H 3.490429 2.142705 1.093793 2.191059 3.491427 9 H 3.496749 3.953610 3.496393 2.195443 1.093111 10 H 2.195443 3.496395 3.953617 3.496753 2.136805 11 O 4.141279 3.589146 2.381242 1.211500 2.366546 12 O 1.211500 2.381245 3.589151 4.141278 3.568975 13 C 3.138606 2.801670 2.801671 3.138629 3.515098 14 C 3.886269 2.995941 2.410161 2.866483 3.843787 15 C 4.287490 3.115233 2.781233 3.754994 4.813997 16 C 3.754906 2.781178 3.115225 4.287500 5.012318 17 C 2.866368 2.410094 2.995902 3.886238 4.231798 18 H 4.090685 3.893615 3.893627 4.090732 4.369663 19 H 2.677534 2.775153 2.775134 2.677511 2.650880 20 H 4.506284 3.673239 2.756274 2.736072 3.839164 21 H 5.178759 3.867219 3.375395 4.367325 5.595593 22 H 4.367210 3.375320 3.867200 5.178756 5.902148 23 H 2.735918 2.756201 3.673191 4.506227 4.535728 6 7 8 9 10 6 C 0.000000 7 H 3.491423 0.000000 8 H 3.943319 2.519349 0.000000 9 H 2.136804 5.030014 4.351151 0.000000 10 H 1.093111 4.351148 5.030026 2.527875 0.000000 11 O 3.568977 4.512569 2.622965 2.585613 4.496042 12 O 2.366548 2.622968 4.512576 4.496043 2.585619 13 C 3.515091 3.398311 3.398292 4.313101 4.313088 14 C 4.231864 3.509477 2.528932 4.601766 5.207400 15 C 5.012343 3.185583 2.542767 5.694342 6.009997 16 C 4.813939 2.542723 3.185581 6.009983 5.694273 17 C 3.843693 2.528905 3.509445 5.207342 4.601665 18 H 4.369645 4.414890 4.414885 5.026223 5.026192 19 H 2.650893 3.619100 3.619058 3.370295 3.370313 20 H 4.535832 4.321357 2.766075 4.389498 5.507064 21 H 5.902192 3.798975 2.787864 6.438129 6.937714 22 H 5.595510 2.787788 3.798974 6.937680 6.438030 23 H 3.839025 2.766053 4.321324 5.506963 4.389345 11 12 13 14 15 11 O 0.000000 12 O 5.351922 0.000000 13 C 3.838194 3.838139 0.000000 14 C 3.212014 4.784809 1.517554 0.000000 15 C 4.164697 5.016615 2.345081 1.365021 0.000000 16 C 5.016672 4.164560 2.345081 2.301820 1.461639 17 C 4.784819 3.211861 1.517555 2.350166 2.301822 18 H 4.640694 4.640595 1.115960 2.147996 2.911242 19 H 3.468434 3.468449 1.095760 2.234331 3.267124 20 H 2.668019 5.525764 2.281679 1.075649 2.201687 21 H 4.575771 5.923270 3.393215 2.193107 1.075283 22 H 5.923317 4.575599 3.393215 3.320044 2.240597 23 H 5.525744 2.667810 2.281682 3.382260 3.352988 16 17 18 19 20 16 C 0.000000 17 C 1.365022 0.000000 18 H 2.911241 2.147993 0.000000 19 H 3.267126 2.234334 1.756710 0.000000 20 H 3.352985 3.382257 2.728375 2.673844 0.000000 21 H 2.240596 3.320045 3.880766 4.285270 2.690048 22 H 1.075283 2.193107 3.880765 4.285272 4.336242 23 H 2.201687 1.075650 2.728363 2.673858 4.375287 21 22 23 21 H 0.000000 22 H 2.643632 0.000000 23 H 4.336243 2.690045 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): 1.1174995 0.9171685 0.6058408 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 432.2013441223 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000039 0.000000 0.000213 Rot= 1.000000 0.000000 0.000007 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) = 0.309814568203E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=2.34D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=9.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.58D-06 Max=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.38D-07 Max=1.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.69D-08 Max=4.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.38D-09 Max=6.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003796489 -0.000188894 -0.003034776 2 6 0.011656583 -0.000830701 -0.013294506 3 6 0.011655484 0.000831527 -0.013293448 4 6 0.003796406 0.000188910 -0.003033981 5 6 0.001189973 -0.000043726 0.001485092 6 6 0.001190038 0.000043510 0.001484777 7 1 0.000269330 0.000032804 -0.000234912 8 1 0.000269366 -0.000032753 -0.000234934 9 1 -0.000014185 0.000003829 0.000322579 10 1 -0.000014173 -0.000003846 0.000322529 11 8 -0.001612379 0.000699629 0.001029227 12 8 -0.001611655 -0.000700294 0.001028676 13 6 -0.003828206 0.000000018 0.002680108 14 6 -0.011949679 -0.001583548 0.010430722 15 6 -0.001044609 -0.001273986 0.001341419 16 6 -0.001045727 0.001273676 0.001342267 17 6 -0.011952340 0.001583968 0.010432783 18 1 0.000847235 -0.000000152 0.000759853 19 1 -0.000100094 0.000000084 -0.000993660 20 1 -0.000944559 -0.000081058 0.001017138 21 1 0.000195742 0.000058172 -0.000287117 22 1 0.000195599 -0.000058239 -0.000287020 23 1 -0.000944637 0.000081071 0.001017186 ------------------------------------------------------------------- Cartesian Forces: Max 0.013294506 RMS 0.004231483 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 = 0.000002264 at pt 34 Maximum DWI gradient std dev = 0.005037481 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31054 NET REACTION COORDINATE UP TO THIS POINT = 1.86306 # 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 1.128592 1.464870 -0.255559 2 6 0 0.132715 0.672492 -1.034965 3 6 0 0.132756 -0.672524 -1.034953 4 6 0 1.128700 -1.464821 -0.255558 5 6 0 2.208353 -0.666758 0.414891 6 6 0 2.208304 0.666893 0.414890 7 1 0 -0.514468 1.260506 -1.691957 8 1 0 -0.514407 -1.260590 -1.691917 9 1 0 2.992949 -1.263837 0.886933 10 1 0 2.992856 1.264031 0.886932 11 8 0 1.121553 -2.675208 -0.210076 12 8 0 1.121332 2.675257 -0.210059 13 6 0 -1.100897 -0.000032 1.420221 14 6 0 -1.614324 -1.176958 0.612003 15 6 0 -2.560538 -0.732416 -0.262133 16 6 0 -2.560529 0.732321 -0.262154 17 6 0 -1.614312 1.176878 0.611971 18 1 0 -1.616901 -0.000014 2.409448 19 1 0 -0.030556 -0.000037 1.655477 20 1 0 -1.312546 -2.188703 0.816524 21 1 0 -3.190200 -1.321151 -0.904758 22 1 0 -3.190184 1.321046 -0.904796 23 1 0 -1.312541 2.188629 0.816477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492350 0.000000 3 C 2.483465 1.345016 0.000000 4 C 2.929691 2.483459 1.492346 0.000000 5 C 2.481779 2.864253 2.531834 1.500684 0.000000 6 C 1.500683 2.531834 2.864260 2.481783 1.333652 7 H 2.191951 1.093729 2.141764 3.491511 3.945492 8 H 3.491518 2.141765 1.093728 2.191949 3.493522 9 H 3.496707 3.952721 3.496285 2.195701 1.093124 10 H 2.195701 3.496286 3.952728 3.496711 2.136871 11 O 4.140334 3.586829 2.380942 1.211263 2.367612 12 O 1.211263 2.380945 3.586833 4.140334 3.569488 13 C 3.150365 2.828785 2.828784 3.150388 3.522264 14 C 3.905830 3.030695 2.453407 2.891316 3.861608 15 C 4.293925 3.134429 2.802618 3.761242 4.817156 16 C 3.761155 2.802567 3.134420 4.293937 5.015780 17 C 2.891205 2.453346 3.030658 3.905802 4.248600 18 H 4.097057 3.921403 3.921411 4.097101 4.365246 19 H 2.672384 2.778026 2.778007 2.672362 2.645049 20 H 4.522955 3.701788 2.795651 2.762798 3.856729 21 H 5.180284 3.877284 3.388171 4.369783 5.595898 22 H 4.369670 3.388100 3.877266 5.180282 5.902299 23 H 2.762647 2.795581 3.701739 4.522899 4.550956 6 7 8 9 10 6 C 0.000000 7 H 3.493518 0.000000 8 H 3.945501 2.521095 0.000000 9 H 2.136870 5.032391 4.353392 0.000000 10 H 1.093123 4.353389 5.032401 2.527868 0.000000 11 O 3.569489 4.512469 2.621710 2.587957 4.496977 12 O 2.367614 2.621713 4.512475 4.496978 2.587963 13 C 3.522257 3.408593 3.408574 4.317543 4.317530 14 C 4.248662 3.529751 2.554380 4.616287 5.221123 15 C 5.015803 3.194141 2.551451 5.695962 6.012182 16 C 4.817099 2.551408 3.194140 6.012169 5.695894 17 C 3.861518 2.554356 3.529722 5.221068 4.616189 18 H 4.365229 4.430101 4.430095 5.016574 5.016545 19 H 2.645061 3.609494 3.609452 3.365923 3.365940 20 H 4.551058 4.338946 2.791182 4.404274 5.519314 21 H 5.902342 3.800550 2.789831 6.437762 6.937111 22 H 5.595816 2.789757 3.800550 6.937078 6.437665 23 H 3.856592 2.791160 4.338913 5.519215 4.404122 11 12 13 14 15 11 O 0.000000 12 O 5.350465 0.000000 13 C 3.841056 3.841001 0.000000 14 C 3.225770 4.795744 1.517227 0.000000 15 C 4.163525 5.017082 2.344622 1.362737 0.000000 16 C 5.017140 4.163390 2.344622 2.303215 1.464737 17 C 4.795756 3.225620 1.517227 2.353835 2.303216 18 H 4.638717 4.638622 1.115720 2.148491 2.926468 19 H 3.458928 3.458940 1.095890 2.232107 3.257977 20 H 2.686156 5.534957 2.280247 1.075420 2.200399 21 H 4.572446 5.919729 3.393533 2.191972 1.075198 22 H 5.919776 4.572277 3.393534 3.320246 2.241913 23 H 5.534938 2.685948 2.280250 3.385271 3.354609 16 17 18 19 20 16 C 0.000000 17 C 1.362737 0.000000 18 H 2.926467 2.148489 0.000000 19 H 3.257978 2.232110 1.756406 0.000000 20 H 3.354608 3.385268 2.724041 2.671629 0.000000 21 H 2.241913 3.320247 3.899312 4.275920 2.690918 22 H 1.075198 2.191972 3.899312 4.275922 4.336682 23 H 2.200399 1.075421 2.724032 2.671641 4.377333 21 22 23 21 H 0.000000 22 H 2.642197 0.000000 23 H 4.336683 2.690916 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): 1.1139305 0.9113465 0.6043620 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 431.6588264302 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000057 0.000000 0.000238 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.278683476440E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=9.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.89D-05 Max=9.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.44D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.28D-07 Max=1.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.36D-08 Max=4.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.67D-09 Max=5.77D-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 0.003859425 -0.000218057 -0.003291337 2 6 0.010586557 -0.000555144 -0.012101158 3 6 0.010585835 0.000555954 -0.012100404 4 6 0.003859328 0.000218094 -0.003290653 5 6 0.001205761 -0.000040166 0.001401180 6 6 0.001205809 0.000039955 0.001400859 7 1 0.000367203 0.000022603 -0.000360376 8 1 0.000367242 -0.000022550 -0.000360401 9 1 -0.000046974 -0.000000498 0.000359098 10 1 -0.000046962 0.000000480 0.000359049 11 8 -0.001538150 0.000770678 0.001087069 12 8 -0.001537508 -0.000771326 0.001086500 13 6 -0.004043898 0.000000013 0.003145770 14 6 -0.010676735 -0.001114643 0.009367388 15 6 -0.001228159 -0.000867288 0.001273274 16 6 -0.001229213 0.000867028 0.001274093 17 6 -0.010678981 0.001114958 0.009369113 18 1 0.000764156 -0.000000128 0.000723915 19 1 -0.000154154 0.000000075 -0.000893263 20 1 -0.000974370 -0.000067828 0.001007038 21 1 0.000164194 0.000042542 -0.000231978 22 1 0.000164052 -0.000042596 -0.000231876 23 1 -0.000974457 0.000067845 0.001007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.012101158 RMS 0.003865795 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 = 0.000001106 at pt 34 Maximum DWI gradient std dev = 0.004251429 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 2.17362 # 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 1.134324 1.464512 -0.260537 2 6 0 0.147776 0.671549 -1.052170 3 6 0 0.147816 -0.671580 -1.052157 4 6 0 1.134432 -1.464463 -0.260535 5 6 0 2.210149 -0.666807 0.416886 6 6 0 2.210101 0.666942 0.416885 7 1 0 -0.507818 1.261142 -1.699246 8 1 0 -0.507757 -1.261225 -1.699207 9 1 0 2.991910 -1.263911 0.893593 10 1 0 2.991817 1.264104 0.893591 11 8 0 1.119899 -2.674335 -0.208851 12 8 0 1.119680 2.674383 -0.208835 13 6 0 -1.107034 -0.000032 1.425040 14 6 0 -1.629444 -1.178348 0.625211 15 6 0 -2.562404 -0.733574 -0.260248 16 6 0 -2.562397 0.733478 -0.260268 17 6 0 -1.629435 1.178268 0.625182 18 1 0 -1.604950 -0.000016 2.423049 19 1 0 -0.032419 -0.000036 1.641011 20 1 0 -1.329663 -2.189633 0.833906 21 1 0 -3.187669 -1.320603 -0.908590 22 1 0 -3.187656 1.320497 -0.908627 23 1 0 -1.329658 2.189559 0.833861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 C 2.482489 1.343129 0.000000 4 C 2.928975 2.482483 1.492897 0.000000 5 C 2.481698 2.864037 2.532060 1.500773 0.000000 6 C 1.500771 2.532059 2.864043 2.481702 1.333749 7 H 2.192687 1.093678 2.141027 3.492249 3.947449 8 H 3.492255 2.141027 1.093678 2.192685 3.495453 9 H 3.496704 3.952354 3.496523 2.196009 1.093130 10 H 2.196009 3.496523 3.952360 3.496707 2.136977 11 O 4.139195 3.584851 2.380576 1.211063 2.368620 12 O 1.211064 2.380578 3.584854 4.139195 3.569903 13 C 3.163818 2.856946 2.856944 3.163841 3.530533 14 C 3.925261 3.065002 2.495803 2.916405 3.879117 15 C 4.300858 3.153821 2.824226 3.768394 4.820812 16 C 3.768309 2.824178 3.153812 4.300871 5.019614 17 C 2.916298 2.495746 3.064967 3.925237 4.264985 18 H 4.104887 3.949708 3.949714 4.104929 4.361683 19 H 2.668721 2.781496 2.781476 2.668700 2.640488 20 H 4.541125 3.731819 2.836312 2.792031 3.875974 21 H 5.182323 3.887735 3.401074 4.372784 5.596497 22 H 4.372673 3.401006 3.887717 5.182323 5.902767 23 H 2.791882 2.836243 3.731770 4.541070 4.567596 6 7 8 9 10 6 C 0.000000 7 H 3.495450 0.000000 8 H 3.947457 2.522367 0.000000 9 H 2.136977 5.034562 4.355489 0.000000 10 H 1.093130 4.355486 5.034571 2.528016 0.000000 11 O 3.569904 4.512065 2.620555 2.590193 4.497862 12 O 2.368621 2.620558 4.512070 4.497861 2.590198 13 C 3.530526 3.422103 3.422084 4.322172 4.322159 14 C 4.265044 3.551374 2.582241 4.629932 5.233895 15 C 5.019636 3.204829 2.563317 5.697632 6.014269 16 C 4.820756 2.563275 3.204830 6.014257 5.697565 17 C 3.879030 2.582219 3.551348 5.233843 4.629836 18 H 4.361667 4.448318 4.448311 5.006774 5.006747 19 H 2.640499 3.601929 3.601888 3.361931 3.361947 20 H 4.567696 4.358915 2.820307 4.420013 5.532364 21 H 5.902808 3.804228 2.794733 6.437257 6.936471 22 H 5.596417 2.794661 3.804230 6.936440 6.437162 23 H 3.875839 2.820285 4.358883 5.532267 4.419863 11 12 13 14 15 11 O 0.000000 12 O 5.348718 0.000000 13 C 3.844571 3.844515 0.000000 14 C 3.239217 4.805918 1.516927 0.000000 15 C 4.162758 5.017425 2.344436 1.360983 0.000000 16 C 5.017484 4.162624 2.344436 2.304247 1.467052 17 C 4.805934 3.239070 1.516927 2.356616 2.304247 18 H 4.637206 4.637114 1.115321 2.149718 2.941922 19 H 3.449884 3.449895 1.096103 2.229520 3.248644 20 H 2.706036 5.544839 2.278893 1.075230 2.199303 21 H 4.569177 5.916319 3.393933 2.191084 1.075132 22 H 5.916367 4.569010 3.393934 3.320378 2.242887 23 H 5.544822 2.705831 2.278896 3.387655 3.355807 16 17 18 19 20 16 C 0.000000 17 C 1.360983 0.000000 18 H 2.941922 2.149716 0.000000 19 H 3.248645 2.229523 1.756257 0.000000 20 H 3.355806 3.387652 2.719481 2.669943 0.000000 21 H 2.242887 3.320378 3.917751 4.266143 2.691411 22 H 1.075132 2.191084 3.917751 4.266143 4.337000 23 H 2.199302 1.075231 2.719475 2.669953 4.379192 21 22 23 21 H 0.000000 22 H 2.641101 0.000000 23 H 4.337001 2.691409 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): 1.1103914 0.9053200 0.6028517 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 431.1019973782 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000079 0.000000 0.000258 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.250274975857E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.67D-05 Max=9.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.33D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.81D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.20D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.07D-08 Max=3.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=5.41D-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 0.003775527 -0.000240340 -0.003356299 2 6 0.009515978 -0.000372285 -0.010860412 3 6 0.009515551 0.000373040 -0.010859891 4 6 0.003775427 0.000240371 -0.003355747 5 6 0.001179670 -0.000034936 0.001260409 6 6 0.001179717 0.000034735 0.001260098 7 1 0.000426694 0.000015683 -0.000439886 8 1 0.000426741 -0.000015619 -0.000439920 9 1 -0.000075225 -0.000003271 0.000376236 10 1 -0.000075214 0.000003251 0.000376186 11 8 -0.001408234 0.000842644 0.001077571 12 8 -0.001407657 -0.000843214 0.001076997 13 6 -0.004124602 0.000000005 0.003420870 14 6 -0.009450325 -0.000747133 0.008297312 15 6 -0.001307820 -0.000586351 0.001214950 16 6 -0.001308795 0.000586117 0.001215720 17 6 -0.009452166 0.000747365 0.008298736 18 1 0.000651826 -0.000000105 0.000665259 19 1 -0.000201433 0.000000066 -0.000768427 20 1 -0.000954417 -0.000051700 0.000953369 21 1 0.000136704 0.000030052 -0.000183335 22 1 0.000136564 -0.000030090 -0.000183236 23 1 -0.000954510 0.000051717 0.000953441 ------------------------------------------------------------------- Cartesian Forces: Max 0.010860412 RMS 0.003492520 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 = 0.000000442 at pt 34 Maximum DWI gradient std dev = 0.003822412 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 2.48420 # 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 1.140437 1.464071 -0.266028 2 6 0 0.162713 0.670812 -1.069196 3 6 0 0.162752 -0.670842 -1.069183 4 6 0 1.140545 -1.464021 -0.266025 5 6 0 2.212067 -0.666850 0.418836 6 6 0 2.212019 0.666984 0.418834 7 1 0 -0.499442 1.261605 -1.708388 8 1 0 -0.499380 -1.261687 -1.708349 9 1 0 2.990323 -1.264053 0.901125 10 1 0 2.990231 1.264245 0.901121 11 8 0 1.118254 -2.673293 -0.207541 12 8 0 1.118035 2.673340 -0.207526 13 6 0 -1.113892 -0.000032 1.430701 14 6 0 -1.644204 -1.179369 0.638122 15 6 0 -2.564560 -0.734447 -0.258270 16 6 0 -2.564554 0.734352 -0.258289 17 6 0 -1.644198 1.179289 0.638094 18 1 0 -1.594033 -0.000018 2.436817 19 1 0 -0.035323 -0.000035 1.627507 20 1 0 -1.347857 -2.190442 0.851865 21 1 0 -3.185356 -1.320200 -0.911950 22 1 0 -3.185345 1.320093 -0.911985 23 1 0 -1.347854 2.190369 0.851821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493413 0.000000 3 C 2.481688 1.341654 0.000000 4 C 2.928092 2.481683 1.493410 0.000000 5 C 2.481583 2.864164 2.532569 1.500892 0.000000 6 C 1.500890 2.532569 2.864169 2.481586 1.333833 7 H 2.193307 1.093641 2.140429 3.492708 3.949215 8 H 3.492713 2.140429 1.093641 2.193306 3.497240 9 H 3.496710 3.952372 3.497023 2.196339 1.093131 10 H 2.196339 3.497023 3.952378 3.496713 2.137116 11 O 4.137837 3.583092 2.380173 1.210891 2.369513 12 O 1.210891 2.380175 3.583095 4.137836 3.570169 13 C 3.178755 2.886042 2.886039 3.178777 3.539847 14 C 3.944551 3.098879 2.537436 2.941655 3.896356 15 C 4.308194 3.173385 2.846025 3.776260 4.824853 16 C 3.776176 2.845979 3.173376 4.308209 5.023741 17 C 2.941551 2.537384 3.098846 3.944529 4.281014 18 H 4.114152 3.978480 3.978484 4.114192 4.359279 19 H 2.666738 2.785940 2.785920 2.666718 2.637478 20 H 4.560346 3.762855 2.877768 2.823032 3.896397 21 H 5.184772 3.898515 3.414120 4.376222 5.597324 22 H 4.376114 3.414055 3.898498 5.184773 5.903480 23 H 2.822886 2.877702 3.762806 4.560293 4.585217 6 7 8 9 10 6 C 0.000000 7 H 3.497237 0.000000 8 H 3.949223 2.523292 0.000000 9 H 2.137116 5.036563 4.357452 0.000000 10 H 1.093131 4.357449 5.036571 2.528298 0.000000 11 O 3.570170 4.511420 2.619502 2.592246 4.498626 12 O 2.369514 2.619506 4.511423 4.498626 2.592251 13 C 3.539840 3.438482 3.438464 4.326982 4.326970 14 C 4.281070 3.574205 2.612149 4.642756 5.245799 15 C 5.023762 3.217418 2.577922 5.699246 6.016199 16 C 4.824799 2.577881 3.217420 6.016188 5.699180 17 C 3.896272 2.612129 3.574181 5.245749 4.642664 18 H 4.359263 4.469066 4.469058 4.997245 4.997219 19 H 2.637489 3.596573 3.596533 3.358557 3.358573 20 H 4.585315 4.380792 2.852577 4.436263 5.545836 21 H 5.903519 3.809746 2.802168 6.436568 6.935738 22 H 5.597246 2.802098 3.809750 6.935708 6.436474 23 H 3.896264 2.852555 4.380761 5.545741 4.436115 11 12 13 14 15 11 O 0.000000 12 O 5.346633 0.000000 13 C 3.848719 3.848663 0.000000 14 C 3.252404 4.815439 1.516657 0.000000 15 C 4.162309 5.017678 2.344446 1.359606 0.000000 16 C 5.017738 4.162177 2.344446 2.304977 1.468799 17 C 4.815457 3.252259 1.516657 2.358658 2.304978 18 H 4.636328 4.636239 1.114812 2.151439 2.957162 19 H 3.441577 3.441586 1.096377 2.226704 3.239221 20 H 2.727121 5.555116 2.277650 1.075071 2.198337 21 H 4.565973 5.913015 3.394381 2.190366 1.075078 22 H 5.913065 4.565809 3.394382 3.320430 2.243625 23 H 5.555101 2.726919 2.277652 3.389487 3.356668 16 17 18 19 20 16 C 0.000000 17 C 1.359606 0.000000 18 H 2.957162 2.151438 0.000000 19 H 3.239222 2.226706 1.756291 0.000000 20 H 3.356667 3.389485 2.714891 2.668755 0.000000 21 H 2.243625 3.320430 3.935662 4.256100 2.691611 22 H 1.075078 2.190367 3.935663 4.256101 4.337209 23 H 2.198337 1.075072 2.714887 2.668763 4.380811 21 22 23 21 H 0.000000 22 H 2.640293 0.000000 23 H 4.337210 2.691609 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): 1.1069105 0.8991330 0.6013170 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 430.5359767338 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000102 0.000000 0.000272 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.224621020256E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=9.04D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.49D-05 Max=9.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.25D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.60D-07 Max=5.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.14D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=3.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003582328 -0.000255282 -0.003265124 2 6 0.008499723 -0.000250093 -0.009654336 3 6 0.008499510 0.000250816 -0.009654057 4 6 0.003582250 0.000255348 -0.003264668 5 6 0.001123812 -0.000028845 0.001091757 6 6 0.001123864 0.000028658 0.001091466 7 1 0.000456861 0.000011484 -0.000482450 8 1 0.000456904 -0.000011431 -0.000482489 9 1 -0.000095016 -0.000004472 0.000372901 10 1 -0.000095003 0.000004452 0.000372854 11 8 -0.001241030 0.000901909 0.001011652 12 8 -0.001240503 -0.000902451 0.001011081 13 6 -0.004108132 0.000000001 0.003532556 14 6 -0.008313185 -0.000483617 0.007285684 15 6 -0.001315688 -0.000396988 0.001160946 16 6 -0.001316568 0.000396793 0.001161657 17 6 -0.008314692 0.000483769 0.007286839 18 1 0.000526374 -0.000000083 0.000596367 19 1 -0.000238400 0.000000052 -0.000635165 20 1 -0.000900444 -0.000036250 0.000874061 21 1 0.000113852 0.000020895 -0.000142884 22 1 0.000113721 -0.000020929 -0.000142782 23 1 -0.000900538 0.000036264 0.000874136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654336 RMS 0.003130063 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.003604754 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.79480 # 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 1.146829 1.463544 -0.271882 2 6 0 0.177570 0.670223 -1.086046 3 6 0 0.177609 -0.670251 -1.086032 4 6 0 1.146937 -1.463494 -0.271878 5 6 0 2.214084 -0.666883 0.420692 6 6 0 2.214036 0.667017 0.420690 7 1 0 -0.489554 1.261949 -1.719135 8 1 0 -0.489490 -1.262030 -1.719097 9 1 0 2.988272 -1.264249 0.909279 10 1 0 2.988180 1.264441 0.909275 11 8 0 1.116664 -2.672070 -0.206202 12 8 0 1.116445 2.672116 -0.206188 13 6 0 -1.121459 -0.000032 1.437117 14 6 0 -1.658656 -1.180104 0.650752 15 6 0 -2.566951 -0.735115 -0.256174 16 6 0 -2.566948 0.735019 -0.256191 17 6 0 -1.658652 1.180025 0.650726 18 1 0 -1.584552 -0.000020 2.450558 19 1 0 -0.039330 -0.000034 1.615288 20 1 0 -1.366731 -2.191127 0.870062 21 1 0 -3.183222 -1.319910 -0.914897 22 1 0 -3.183214 1.319802 -0.914929 23 1 0 -1.366731 2.191054 0.870020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493882 0.000000 3 C 2.480989 1.340474 0.000000 4 C 2.927038 2.480985 1.493880 0.000000 5 C 2.481413 2.864524 2.533270 1.501015 0.000000 6 C 1.501014 2.533270 2.864529 2.481416 1.333900 7 H 2.193839 1.093616 2.139935 3.492949 3.950811 8 H 3.492953 2.139935 1.093616 2.193838 3.498887 9 H 3.496700 3.952664 3.497703 2.196667 1.093129 10 H 2.196668 3.497703 3.952669 3.496703 2.137277 11 O 4.136245 3.581472 2.379749 1.210738 2.370253 12 O 1.210738 2.379751 3.581474 4.136244 3.570253 13 C 3.194975 2.916002 2.915999 3.194997 3.550163 14 C 3.963695 3.132396 2.578418 2.966970 3.913367 15 C 4.315844 3.193127 2.868011 3.784673 4.829193 16 C 3.784591 2.867967 3.193119 4.315859 5.028098 17 C 2.966870 2.578369 3.132364 3.963675 4.296751 18 H 4.124820 4.007725 4.007728 4.124857 4.358291 19 H 2.666541 2.791683 2.791663 2.666522 2.636214 20 H 4.580245 3.794542 2.919650 2.855172 3.917588 21 H 5.187526 3.909584 3.427322 4.379996 5.598318 22 H 4.379890 3.427259 3.909568 5.187529 5.904374 23 H 2.855029 2.919586 3.794494 4.580194 4.603470 6 7 8 9 10 6 C 0.000000 7 H 3.498884 0.000000 8 H 3.950818 2.523978 0.000000 9 H 2.137276 5.038404 4.359266 0.000000 10 H 1.093129 4.359263 5.038411 2.528690 0.000000 11 O 3.570255 4.510588 2.618548 2.594065 4.499220 12 O 2.370254 2.618552 4.510591 4.499219 2.594070 13 C 3.550156 3.457431 3.457414 4.332061 4.332049 14 C 4.296805 3.598164 2.643832 4.654875 5.256969 15 C 5.028117 3.231733 2.594924 5.700770 6.017972 16 C 4.829140 2.594885 3.231737 6.017962 5.700706 17 C 3.913286 2.643813 3.598143 5.256922 4.654785 18 H 4.358276 4.491985 4.491977 4.988440 4.988416 19 H 2.636225 3.593561 3.593522 3.356049 3.356064 20 H 4.603566 4.404216 2.887304 4.452718 5.559473 21 H 5.904411 3.816890 2.811811 6.435687 6.934889 22 H 5.598242 2.811743 3.816895 6.934861 6.435595 23 H 3.917458 2.887282 4.404187 5.559380 4.452572 11 12 13 14 15 11 O 0.000000 12 O 5.344186 0.000000 13 C 3.853502 3.853446 0.000000 14 C 3.265385 4.824431 1.516417 0.000000 15 C 4.162129 5.017882 2.344575 1.358503 0.000000 16 C 5.017942 4.161999 2.344575 2.305479 1.470134 17 C 4.824452 3.265242 1.516417 2.360128 2.305479 18 H 4.636248 4.636162 1.114234 2.153461 2.971847 19 H 3.434228 3.434236 1.096699 2.223761 3.229796 20 H 2.748982 5.565575 2.276534 1.074935 2.197478 21 H 4.562851 5.909796 3.394837 2.189772 1.075031 22 H 5.909847 4.562690 3.394837 3.320416 2.244198 23 H 5.565561 2.748783 2.276536 3.390870 3.357276 16 17 18 19 20 16 C 0.000000 17 C 1.358503 0.000000 18 H 2.971847 2.153460 0.000000 19 H 3.229797 2.223763 1.756527 0.000000 20 H 3.357275 3.390869 2.710418 2.668004 0.000000 21 H 2.244197 3.320416 3.952739 4.245936 2.691605 22 H 1.075031 2.189772 3.952740 4.245936 4.337330 23 H 2.197478 1.074936 2.710415 2.668011 4.382181 21 22 23 21 H 0.000000 22 H 2.639713 0.000000 23 H 4.337331 2.691604 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): 1.1035026 0.8928177 0.5997597 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 429.9640346087 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000123 0.000000 0.000280 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) = 0.201644341436E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=9.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=2.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.10D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.67D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=5.04D-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 0.003313845 -0.000262395 -0.003059714 2 6 0.007558507 -0.000167111 -0.008521406 3 6 0.007558459 0.000167764 -0.008521295 4 6 0.003313771 0.000262469 -0.003059374 5 6 0.001049325 -0.000022675 0.000917025 6 6 0.001049381 0.000022510 0.000916756 7 1 0.000466503 0.000009278 -0.000498190 8 1 0.000466550 -0.000009227 -0.000498235 9 1 -0.000104814 -0.000004533 0.000351493 10 1 -0.000104798 0.000004513 0.000351448 11 8 -0.001053282 0.000938033 0.000903303 12 8 -0.001052793 -0.000938501 0.000902741 13 6 -0.004021875 -0.000000004 0.003517061 14 6 -0.007279277 -0.000306988 0.006357819 15 6 -0.001276351 -0.000270596 0.001107506 16 6 -0.001277127 0.000270423 0.001108147 17 6 -0.007280500 0.000307080 0.006358758 18 1 0.000400384 -0.000000065 0.000525868 19 1 -0.000263836 0.000000042 -0.000504658 20 1 -0.000826288 -0.000023239 0.000782702 21 1 0.000095359 0.000014708 -0.000110312 22 1 0.000095237 -0.000014735 -0.000110218 23 1 -0.000826380 0.000023249 0.000782776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008521406 RMS 0.002786878 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.003499138 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 3.10541 # 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 1.153405 1.462934 -0.277957 2 6 0 0.192393 0.669742 -1.102727 3 6 0 0.192432 -0.669769 -1.102713 4 6 0 1.153513 -1.462884 -0.277953 5 6 0 2.216183 -0.666906 0.422421 6 6 0 2.216135 0.667039 0.422418 7 1 0 -0.478292 1.262216 -1.731309 8 1 0 -0.478227 -1.262296 -1.731272 9 1 0 2.985890 -1.264488 0.917765 10 1 0 2.985798 1.264680 0.917760 11 8 0 1.115175 -2.670667 -0.204889 12 8 0 1.114957 2.670713 -0.204875 13 6 0 -1.129737 -0.000032 1.444215 14 6 0 -1.672847 -1.180631 0.663124 15 6 0 -2.569539 -0.735633 -0.253942 16 6 0 -2.569537 0.735536 -0.253958 17 6 0 -1.672845 1.180552 0.663101 18 1 0 -1.576820 -0.000021 2.464148 19 1 0 -0.044466 -0.000033 1.604599 20 1 0 -1.385975 -2.191697 0.888253 21 1 0 -3.181232 -1.319703 -0.917489 22 1 0 -3.181226 1.319594 -0.917520 23 1 0 -1.385977 2.191624 0.888212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494303 0.000000 3 C 2.480345 1.339511 0.000000 4 C 2.925818 2.480342 1.494302 0.000000 5 C 2.481179 2.865036 2.534090 1.501124 0.000000 6 C 1.501123 2.534089 2.865040 2.481181 1.333945 7 H 2.194300 1.093599 2.139526 3.493022 3.952248 8 H 3.493025 2.139526 1.093599 2.194299 3.500390 9 H 3.496653 3.953133 3.498489 2.196977 1.093123 10 H 2.196977 3.498489 3.953137 3.496656 2.137449 11 O 4.134424 3.579940 2.379314 1.210598 2.370822 12 O 1.210598 2.379316 3.579941 4.134422 3.570140 13 C 3.212302 2.946785 2.946782 3.212324 3.561456 14 C 3.982684 3.165633 2.618860 2.992257 3.930192 15 C 4.323724 3.213065 2.890197 3.793493 4.833770 16 C 3.793412 2.890155 3.213058 4.323740 5.032639 17 C 2.992160 2.618815 3.165604 3.982667 4.312259 18 H 4.136848 4.037487 4.037489 4.136884 4.358929 19 H 2.668180 2.798984 2.798965 2.668162 2.636816 20 H 4.600525 3.826628 2.961686 2.887941 3.939230 21 H 5.190486 3.920912 3.440688 4.384007 5.599428 22 H 4.383904 3.440627 3.920897 5.190490 5.905392 23 H 2.887802 2.961624 3.826582 4.600476 4.622090 6 7 8 9 10 6 C 0.000000 7 H 3.500388 0.000000 8 H 3.952253 2.524512 0.000000 9 H 2.137449 5.040077 4.360907 0.000000 10 H 1.093123 4.360904 5.040084 2.529168 0.000000 11 O 3.570141 4.509619 2.617687 2.595624 4.499614 12 O 2.370822 2.617690 4.509621 4.499613 2.595628 13 C 3.561448 3.478736 3.478720 4.337555 4.337543 14 C 4.312309 3.623228 2.677111 4.666444 5.267576 15 C 5.032657 3.247666 2.614090 5.702225 6.019627 16 C 4.833719 2.614051 3.247671 6.019618 5.702163 17 C 3.930114 2.677093 3.623209 5.267532 4.666357 18 H 4.358916 4.516843 4.516835 4.980814 4.980790 19 H 2.636826 3.593015 3.592978 3.354645 3.354660 20 H 4.622183 4.428941 2.923988 4.469205 5.573133 21 H 5.905427 3.825506 2.823433 6.434640 6.933933 22 H 5.599355 2.823367 3.825514 6.933907 6.434551 23 H 3.939103 2.923967 4.428913 5.573042 4.469062 11 12 13 14 15 11 O 0.000000 12 O 5.341380 0.000000 13 C 3.858946 3.858890 0.000000 14 C 3.278219 4.833025 1.516208 0.000000 15 C 4.162196 5.018078 2.344755 1.357605 0.000000 16 C 5.018140 4.162068 2.344755 2.305817 1.471169 17 C 4.833048 3.278079 1.516208 2.361184 2.305817 18 H 4.637127 4.637044 1.113619 2.155632 2.985738 19 H 3.428017 3.428023 1.097058 2.220769 3.220447 20 H 2.771303 5.576076 2.275554 1.074818 2.196715 21 H 4.559826 5.906646 3.395263 2.189270 1.074989 22 H 5.906698 4.559668 3.395263 3.320357 2.244650 23 H 5.576065 2.771107 2.275556 3.391912 3.357703 16 17 18 19 20 16 C 0.000000 17 C 1.357605 0.000000 18 H 2.985738 2.155631 0.000000 19 H 3.220447 2.220770 1.756968 0.000000 20 H 3.357702 3.391910 2.706162 2.667619 0.000000 21 H 2.244650 3.320357 3.968774 4.235771 2.691473 22 H 1.074989 2.189270 3.968775 4.235772 4.337385 23 H 2.196715 1.074818 2.706160 2.667625 4.383321 21 22 23 21 H 0.000000 22 H 2.639297 0.000000 23 H 4.337385 2.691472 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): 1.1001723 0.8863967 0.5981777 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 429.3880106544 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000141 0.000000 0.000280 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) = 0.181208586121E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=4.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.22D-05 Max=9.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.35D-07 Max=5.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.07D-07 Max=9.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=3.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=4.71D-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 0.002999593 -0.000261346 -0.002780778 2 6 0.006696845 -0.000109700 -0.007476283 3 6 0.006696897 0.000110276 -0.007476297 4 6 0.002999534 0.000261420 -0.002780533 5 6 0.000965050 -0.000016987 0.000750237 6 6 0.000965110 0.000016845 0.000750008 7 1 0.000462498 0.000008343 -0.000495534 8 1 0.000462547 -0.000008295 -0.000495584 9 1 -0.000105150 -0.000003986 0.000316769 10 1 -0.000105133 0.000003967 0.000316730 11 8 -0.000859587 0.000945080 0.000767137 12 8 -0.000859126 -0.000945468 0.000766593 13 6 -0.003883728 -0.000000012 0.003409793 14 6 -0.006349166 -0.000194364 0.005519837 15 6 -0.001207952 -0.000186246 0.001051752 16 6 -0.001208626 0.000186093 0.001052313 17 6 -0.006350159 0.000194409 0.005520603 18 1 0.000282657 -0.000000050 0.000458959 19 1 -0.000277914 0.000000033 -0.000383852 20 1 -0.000742521 -0.000013143 0.000688497 21 1 0.000080525 0.000010811 -0.000084511 22 1 0.000080415 -0.000010831 -0.000084425 23 1 -0.000742609 0.000013150 0.000688567 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476297 RMS 0.002466709 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 = 0.000000266 at pt 68 Maximum DWI gradient std dev = 0.003446601 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 3.41602 # 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 1.160077 1.462249 -0.284124 2 6 0 0.207221 0.669344 -1.119249 3 6 0 0.207260 -0.669369 -1.119235 4 6 0 1.160185 -1.462198 -0.284120 5 6 0 2.218353 -0.666917 0.424002 6 6 0 2.218305 0.667051 0.423999 7 1 0 -0.465735 1.262441 -1.744787 8 1 0 -0.465669 -1.262520 -1.744752 9 1 0 2.983331 -1.264759 0.926290 10 1 0 2.983239 1.264950 0.926283 11 8 0 1.113827 -2.669099 -0.203658 12 8 0 1.113610 2.669145 -0.203645 13 6 0 -1.138729 -0.000032 1.451935 14 6 0 -1.686815 -1.181015 0.675262 15 6 0 -2.572295 -0.736041 -0.251562 16 6 0 -2.572295 0.735944 -0.251577 17 6 0 -1.686815 1.180936 0.675240 18 1 0 -1.571069 -0.000022 2.477526 19 1 0 -0.050728 -0.000032 1.595627 20 1 0 -1.405357 -2.192167 0.906262 21 1 0 -3.179353 -1.319550 -0.919781 22 1 0 -3.179350 1.319441 -0.919809 23 1 0 -1.405361 2.192094 0.906223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494679 0.000000 3 C 2.479731 1.338713 0.000000 4 C 2.924447 2.479728 1.494678 0.000000 5 C 2.480875 2.865636 2.534972 1.501209 0.000000 6 C 1.501208 2.534971 2.865640 2.480877 1.333968 7 H 2.194703 1.093587 2.139189 3.492968 3.953530 8 H 3.492971 2.139189 1.093587 2.194702 3.501744 9 H 3.496559 3.953703 3.499318 2.197256 1.093114 10 H 2.197256 3.499318 3.953707 3.496561 2.137627 11 O 4.132390 3.578470 2.378879 1.210468 2.371216 12 O 1.210468 2.378881 3.578470 4.132389 3.569833 13 C 3.230584 2.978361 2.978358 3.230607 3.573707 14 C 4.001506 3.198666 2.658857 3.017429 3.946867 15 C 4.331759 3.233218 2.912599 3.802601 4.838541 16 C 3.802522 2.912558 3.233212 4.331777 5.037334 17 C 3.017335 2.658813 3.198639 4.001491 4.327588 18 H 4.150194 4.067820 4.067822 4.150228 4.361356 19 H 2.671662 2.808052 2.808033 2.671645 2.639350 20 H 4.620955 3.858931 3.003679 2.920936 3.961090 21 H 5.193564 3.932475 3.454224 4.388165 5.600617 22 H 4.388064 3.454166 3.932462 5.193570 5.906491 23 H 2.920799 3.003618 3.858885 4.620908 4.640882 6 7 8 9 10 6 C 0.000000 7 H 3.501742 0.000000 8 H 3.953535 2.524961 0.000000 9 H 2.137627 5.041572 4.362346 0.000000 10 H 1.093114 4.362344 5.041577 2.529709 0.000000 11 O 3.569835 4.508560 2.616916 2.596920 4.499801 12 O 2.371216 2.616919 4.508560 4.499800 2.596924 13 C 3.573700 3.502256 3.502242 4.343640 4.343629 14 C 4.327637 3.649404 2.711883 4.677637 5.277799 15 C 5.037351 3.265157 2.635275 5.703671 6.021233 16 C 4.838491 2.635236 3.265165 6.021225 5.703609 17 C 3.946791 2.711865 3.649388 5.277756 4.677551 18 H 4.361343 4.543513 4.543506 4.974781 4.974760 19 H 2.639360 3.595058 3.595023 3.354558 3.354572 20 H 4.640973 4.454803 2.962286 4.485651 5.586755 21 H 5.906525 3.835497 2.836884 6.433478 6.932902 22 H 5.600545 2.836819 3.835507 6.932878 6.433391 23 H 3.960966 2.962264 4.454778 5.586667 4.485511 11 12 13 14 15 11 O 0.000000 12 O 5.338244 0.000000 13 C 3.865089 3.865033 0.000000 14 C 3.290971 4.841341 1.516028 0.000000 15 C 4.162513 5.018315 2.344936 1.356864 0.000000 16 C 5.018378 4.162386 2.344937 2.306044 1.471985 17 C 4.841366 3.290834 1.516028 2.361951 2.306044 18 H 4.639115 4.639034 1.112993 2.157846 2.998683 19 H 3.423088 3.423093 1.097449 2.217786 3.211250 20 H 2.793864 5.586541 2.274710 1.074713 2.196043 21 H 4.556919 5.903564 3.395631 2.188840 1.074950 22 H 5.903617 4.556764 3.395631 3.320269 2.245011 23 H 5.586532 2.793671 2.274711 3.392701 3.358002 16 17 18 19 20 16 C 0.000000 17 C 1.356865 0.000000 18 H 2.998684 2.157845 0.000000 19 H 3.211250 2.217787 1.757607 0.000000 20 H 3.358001 3.392700 2.702190 2.667527 0.000000 21 H 2.245010 3.320269 3.983644 4.225719 2.691274 22 H 1.074950 2.188840 3.983645 4.225719 4.337392 23 H 2.196044 1.074714 2.702189 2.667531 4.384261 21 22 23 21 H 0.000000 22 H 2.638990 0.000000 23 H 4.337393 2.691273 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): 1.0969165 0.8798864 0.5965661 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 428.8087421520 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000155 0.000000 0.000273 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) = 0.163145233178E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=4.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=9.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.67D-05 Max=1.88D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.06D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=3.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=4.25D-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 0.002664571 -0.000252496 -0.002463952 2 6 0.005912476 -0.000069324 -0.006521925 3 6 0.005912593 0.000069822 -0.006522027 4 6 0.002664526 0.000252564 -0.002463785 5 6 0.000877161 -0.000012160 0.000599227 6 6 0.000877227 0.000012043 0.000599036 7 1 0.000449509 0.000008068 -0.000480409 8 1 0.000449557 -0.000008024 -0.000480462 9 1 -0.000097960 -0.000003250 0.000274409 10 1 -0.000097944 0.000003233 0.000274377 11 8 -0.000672033 0.000921541 0.000616919 12 8 -0.000671594 -0.000921848 0.000616399 13 6 -0.003705192 -0.000000017 0.003240314 14 6 -0.005517810 -0.000124642 0.004769671 15 6 -0.001123375 -0.000129623 0.000991812 16 6 -0.001123954 0.000129489 0.000992298 17 6 -0.005518616 0.000124652 0.004770295 18 1 0.000178592 -0.000000039 0.000398255 19 1 -0.000281734 0.000000026 -0.000276528 20 1 -0.000656492 -0.000005736 0.000597153 21 1 0.000068582 0.000008478 -0.000064185 22 1 0.000068484 -0.000008494 -0.000064109 23 1 -0.000656574 0.000005739 0.000597219 ------------------------------------------------------------------- Cartesian Forces: Max 0.006522027 RMS 0.002171136 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 = 0.000000328 at pt 68 Maximum DWI gradient std dev = 0.003414134 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 3.72664 # 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 1.166768 1.461499 -0.290275 2 6 0 0.222084 0.669010 -1.135612 3 6 0 0.222123 -0.669034 -1.135599 4 6 0 1.166876 -1.461448 -0.290270 5 6 0 2.220585 -0.666919 0.425423 6 6 0 2.220537 0.667051 0.425419 7 1 0 -0.451926 1.262648 -1.759483 8 1 0 -0.451858 -1.262725 -1.759450 9 1 0 2.980750 -1.265052 0.934596 10 1 0 2.980659 1.265243 0.934589 11 8 0 1.112656 -2.667394 -0.202562 12 8 0 1.112440 2.667439 -0.202551 13 6 0 -1.148435 -0.000032 1.460233 14 6 0 -1.700589 -1.181301 0.687182 15 6 0 -2.575203 -0.736367 -0.249031 16 6 0 -2.575203 0.736270 -0.249044 17 6 0 -1.700592 1.181222 0.687161 18 1 0 -1.567454 -0.000023 2.490669 19 1 0 -0.058090 -0.000031 1.588515 20 1 0 -1.424704 -2.192551 0.923967 21 1 0 -3.177560 -1.319432 -0.921815 22 1 0 -3.177560 1.319322 -0.921841 23 1 0 -1.424711 2.192478 0.923930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495012 0.000000 3 C 2.479132 1.338044 0.000000 4 C 2.922947 2.479130 1.495011 0.000000 5 C 2.480507 2.866276 2.535870 1.501265 0.000000 6 C 1.501264 2.535870 2.866279 2.480509 1.333970 7 H 2.195059 1.093577 2.138918 3.492822 3.954662 8 H 3.492824 2.138918 1.093577 2.195058 3.502942 9 H 3.496415 3.954313 3.500137 2.197500 1.093102 10 H 2.197500 3.500137 3.954316 3.496417 2.137805 11 O 4.130179 3.577051 2.378455 1.210346 2.371449 12 O 1.210346 2.378456 3.577051 4.130177 3.569352 13 C 3.249695 3.010706 3.010703 3.249717 3.586902 14 C 4.020143 3.231547 2.698475 3.042409 3.963422 15 C 4.339892 3.253602 2.935229 3.811902 4.843479 16 C 3.811825 2.935190 3.253597 4.339910 5.042165 17 C 3.042317 2.698434 3.231522 4.020130 4.342782 18 H 4.164813 4.098776 4.098778 4.164846 4.365688 19 H 2.676976 2.819039 2.819021 2.676960 2.643839 20 H 4.641357 3.891312 3.045481 2.953840 3.982993 21 H 5.196692 3.944260 3.467934 4.392396 5.601856 22 H 4.392297 3.467878 3.944249 5.196700 5.907642 23 H 2.953707 3.045422 3.891268 4.641312 4.659703 6 7 8 9 10 6 C 0.000000 7 H 3.502940 0.000000 8 H 3.954666 2.525373 0.000000 9 H 2.137805 5.042876 4.363563 0.000000 10 H 1.093102 4.363561 5.042880 2.530295 0.000000 11 O 3.569354 4.507455 2.616238 2.597973 4.499798 12 O 2.371450 2.616241 4.507455 4.499797 2.597976 13 C 3.586895 3.527897 3.527884 4.350487 4.350476 14 C 4.342828 3.676712 2.748084 4.688621 5.287804 15 C 5.042181 3.284179 2.658385 5.705181 6.022873 16 C 4.843430 2.658346 3.284189 6.022866 5.705121 17 C 3.963348 2.748065 3.676699 5.287763 4.688538 18 H 4.365676 4.571929 4.571923 4.970696 4.970675 19 H 2.643848 3.599800 3.599766 3.355955 3.355970 20 H 4.659792 4.481696 3.001954 4.502043 5.600328 21 H 5.907674 3.846804 2.852069 6.432262 6.931842 22 H 5.601787 2.852005 3.846817 6.931820 6.432178 23 H 3.982872 3.001932 4.481673 5.600242 4.501906 11 12 13 14 15 11 O 0.000000 12 O 5.334833 0.000000 13 C 3.871981 3.871925 0.000000 14 C 3.303705 4.849490 1.515875 0.000000 15 C 4.163091 5.018642 2.345088 1.356248 0.000000 16 C 5.018705 4.162966 2.345088 2.306198 1.472638 17 C 4.849517 3.303570 1.515875 2.362523 2.306198 18 H 4.642343 4.642265 1.112374 2.160025 3.010600 19 H 3.419566 3.419569 1.097865 2.214860 3.202284 20 H 2.816512 5.596932 2.273993 1.074619 2.195459 21 H 4.554150 5.900557 3.395926 2.188468 1.074913 22 H 5.900612 4.553998 3.395927 3.320167 2.245299 23 H 5.596925 2.816324 2.273994 3.393308 3.358214 16 17 18 19 20 16 C 0.000000 17 C 1.356248 0.000000 18 H 3.010601 2.160025 0.000000 19 H 3.202284 2.214861 1.758426 0.000000 20 H 3.358213 3.393307 2.698539 2.667658 0.000000 21 H 2.245298 3.320167 3.997291 4.215883 2.691050 22 H 1.074913 2.188468 3.997291 4.215883 4.337368 23 H 2.195459 1.074620 2.698538 2.667662 4.385029 21 22 23 21 H 0.000000 22 H 2.638754 0.000000 23 H 4.337368 2.691050 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): 1.0937274 0.8732994 0.5949186 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 428.2264536879 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000163 0.000000 0.000260 Rot= 1.000000 0.000000 0.000078 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) = 0.147269179695E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.02D-05 Max=9.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.65D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=3.72D-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 0.002329199 -0.000236428 -0.002138192 2 6 0.005200798 -0.000040573 -0.005656318 3 6 0.005200952 0.000040995 -0.005656474 4 6 0.002329157 0.000236489 -0.002138093 5 6 0.000789539 -0.000008342 0.000467729 6 6 0.000789596 0.000008250 0.000467582 7 1 0.000430446 0.000007972 -0.000456576 8 1 0.000430496 -0.000007932 -0.000456631 9 1 -0.000085878 -0.000002557 0.000229779 10 1 -0.000085863 0.000002542 0.000229753 11 8 -0.000499846 0.000870166 0.000464610 12 8 -0.000499430 -0.000870401 0.000464119 13 6 -0.003494679 -0.000000023 0.003031043 14 6 -0.004778124 -0.000081617 0.004102223 15 6 -0.001031352 -0.000091213 0.000927170 16 6 -0.001031840 0.000091094 0.000927581 17 6 -0.004778786 0.000081602 0.004102740 18 1 0.000090895 -0.000000032 0.000344627 19 1 -0.000276898 0.000000021 -0.000184355 20 1 -0.000572945 -0.000000541 0.000511941 21 1 0.000058833 0.000007104 -0.000048162 22 1 0.000058749 -0.000007117 -0.000048098 23 1 -0.000573020 0.000000540 0.000512000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656474 RMS 0.001900689 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 = 0.000000357 at pt 68 Maximum DWI gradient std dev = 0.003387627 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.03725 # 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 1.173418 1.460702 -0.296326 2 6 0 0.237004 0.668728 -1.151808 3 6 0 0.237044 -0.668751 -1.151795 4 6 0 1.173526 -1.460651 -0.296320 5 6 0 2.222872 -0.666911 0.426677 6 6 0 2.222825 0.667043 0.426673 7 1 0 -0.436897 1.262853 -1.775315 8 1 0 -0.436827 -1.262928 -1.775284 9 1 0 2.978281 -1.265359 0.942487 10 1 0 2.978190 1.265549 0.942479 11 8 0 1.111687 -2.665588 -0.201653 12 8 0 1.111472 2.665632 -0.201643 13 6 0 -1.158846 -0.000032 1.469070 14 6 0 -1.714195 -1.181521 0.698897 15 6 0 -2.578250 -0.736631 -0.246347 16 6 0 -2.578252 0.736534 -0.246359 17 6 0 -1.714199 1.181442 0.698878 18 1 0 -1.566067 -0.000024 2.503581 19 1 0 -0.066509 -0.000031 1.583367 20 1 0 -1.443893 -2.192861 0.941279 21 1 0 -3.175837 -1.319335 -0.923627 22 1 0 -3.175840 1.319225 -0.923651 23 1 0 -1.443901 2.192788 0.941244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495308 0.000000 3 C 2.478546 1.337478 0.000000 4 C 2.921353 2.478545 1.495307 0.000000 5 C 2.480085 2.866918 2.536748 1.501292 0.000000 6 C 1.501291 2.536748 2.866920 2.480087 1.333954 7 H 2.195374 1.093567 2.138706 3.492615 3.955645 8 H 3.492616 2.138706 1.093567 2.195374 3.503979 9 H 3.496226 3.954916 3.500905 2.197708 1.093088 10 H 2.197708 3.500905 3.954918 3.496227 2.137980 11 O 4.127837 3.575685 2.378051 1.210230 2.371548 12 O 1.210231 2.378053 3.575684 4.127836 3.568730 13 C 3.269530 3.043786 3.043785 3.269552 3.601018 14 C 4.038579 3.264308 2.737760 3.067133 3.979878 15 C 4.348079 3.274225 2.958095 3.821325 4.848567 16 C 3.821250 2.958057 3.274222 4.348098 5.047121 17 C 3.067043 2.737719 3.264284 4.038568 4.357870 18 H 4.180668 4.130395 4.130397 4.180700 4.371994 19 H 2.684102 2.832055 2.832038 2.684087 2.650269 20 H 4.661599 3.923661 3.086976 2.986413 4.004810 21 H 5.199821 3.956254 3.481821 4.396640 5.603128 22 H 4.396544 3.481767 3.956245 5.199831 5.908825 23 H 2.986284 3.086919 3.923620 4.661557 4.678449 6 7 8 9 10 6 C 0.000000 7 H 3.503978 0.000000 8 H 3.955648 2.525781 0.000000 9 H 2.137979 5.043980 4.364544 0.000000 10 H 1.093088 4.364542 5.043984 2.530908 0.000000 11 O 3.568732 4.506347 2.615658 2.598820 4.499634 12 O 2.371548 2.615661 4.506347 4.499633 2.598823 13 C 3.601011 3.555576 3.555565 4.358229 4.358218 14 C 4.357915 3.705155 2.785653 4.699542 5.297732 15 C 5.047136 3.304704 2.683343 5.706831 6.024621 16 C 4.848520 2.683304 3.304717 6.024615 5.706772 17 C 3.979806 2.785634 3.705145 5.297693 4.699461 18 H 4.371982 4.602047 4.602042 4.968821 4.968802 19 H 2.650278 3.607326 3.607295 3.358947 3.358961 20 H 4.678535 4.509532 3.042806 4.518394 5.613860 21 H 5.908854 3.859386 2.868915 6.431054 6.930803 22 H 5.603061 2.868853 3.859402 6.930782 6.430972 23 H 4.004692 3.042783 4.509511 5.613776 4.518259 11 12 13 14 15 11 O 0.000000 12 O 5.331220 0.000000 13 C 3.879668 3.879612 0.000000 14 C 3.316482 4.857566 1.515748 0.000000 15 C 4.163954 5.019108 2.345195 1.355730 0.000000 16 C 5.019171 4.163831 2.345195 2.306304 1.473165 17 C 4.857595 3.316350 1.515749 2.362963 2.306304 18 H 4.646922 4.646846 1.111775 2.162120 3.021458 19 H 3.417548 3.417551 1.098301 2.212030 3.193631 20 H 2.839146 5.607238 2.273392 1.074533 2.194955 21 H 4.551539 5.897647 3.396147 2.188144 1.074878 22 H 5.897703 4.551390 3.396147 3.320060 2.245528 23 H 5.607233 2.838962 2.273394 3.393781 3.358365 16 17 18 19 20 16 C 0.000000 17 C 1.355730 0.000000 18 H 3.021458 2.162119 0.000000 19 H 3.193631 2.212031 1.759395 0.000000 20 H 3.358364 3.393781 2.695227 2.667952 0.000000 21 H 2.245528 3.320060 4.009701 4.206365 2.690828 22 H 1.074878 2.188145 4.009701 4.206365 4.337321 23 H 2.194956 1.074534 2.695227 2.667955 4.385649 21 22 23 21 H 0.000000 22 H 2.638561 0.000000 23 H 4.337321 2.690828 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): 1.0905937 0.8666471 0.5932282 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 427.6410813317 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000168 0.000000 0.000243 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) = 0.133388793066E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=9.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=1.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.12D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-07 Max=8.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.20D-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 0.002009133 -0.000214361 -0.001825179 2 6 0.004556796 -0.000019937 -0.004875863 3 6 0.004556968 0.000020291 -0.004876054 4 6 0.002009106 0.000214413 -0.001825124 5 6 0.000704270 -0.000005560 0.000357114 6 6 0.000704317 0.000005488 0.000357008 7 1 0.000407040 0.000007704 -0.000426361 8 1 0.000407086 -0.000007669 -0.000426414 9 1 -0.000071578 -0.000001974 0.000187115 10 1 -0.000071566 0.000001962 0.000187097 11 8 -0.000349150 0.000796698 0.000319769 12 8 -0.000348753 -0.000796869 0.000319313 13 6 -0.003259539 -0.000000027 0.002798075 14 6 -0.004122520 -0.000054390 0.003511516 15 6 -0.000937533 -0.000064869 0.000858593 16 6 -0.000937936 0.000064765 0.000858934 17 6 -0.004123067 0.000054357 0.003511947 18 1 0.000020295 -0.000000026 0.000297890 19 1 -0.000265227 0.000000017 -0.000107674 20 1 -0.000494719 0.000002938 0.000434556 21 1 0.000050717 0.000006276 -0.000035460 22 1 0.000050647 -0.000006285 -0.000035408 23 1 -0.000494788 -0.000002941 0.000434610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004876054 RMS 0.001655276 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 = 0.000000366 at pt 68 Maximum DWI gradient std dev = 0.003364911 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 4.34787 # 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 1.179985 1.459879 -0.302219 2 6 0 0.251995 0.668488 -1.167818 3 6 0 0.252035 -0.668509 -1.167806 4 6 0 1.180092 -1.459828 -0.302213 5 6 0 2.225208 -0.666896 0.427769 6 6 0 2.225161 0.667028 0.427764 7 1 0 -0.420689 1.263065 -1.792187 8 1 0 -0.420617 -1.263139 -1.792158 9 1 0 2.976020 -1.265670 0.949841 10 1 0 2.975930 1.265860 0.949832 11 8 0 1.110939 -2.663722 -0.200973 12 8 0 1.110724 2.663766 -0.200964 13 6 0 -1.169944 -0.000033 1.478412 14 6 0 -1.727648 -1.181695 0.710416 15 6 0 -2.581432 -0.736846 -0.243515 16 6 0 -2.581435 0.736748 -0.243526 17 6 0 -1.727654 1.181616 0.710399 18 1 0 -1.566944 -0.000025 2.516278 19 1 0 -0.075923 -0.000030 1.580250 20 1 0 -1.462831 -2.193108 0.958138 21 1 0 -3.174175 -1.319253 -0.925241 22 1 0 -3.174180 1.319143 -0.925262 23 1 0 -1.462842 2.193034 0.958105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495570 0.000000 3 C 2.477977 1.336997 0.000000 4 C 2.919708 2.477976 1.495569 0.000000 5 C 2.479627 2.867529 2.537572 1.501294 0.000000 6 C 1.501293 2.537572 2.867530 2.479628 1.333924 7 H 2.195654 1.093555 2.138548 3.492373 3.956479 8 H 3.492374 2.138548 1.093555 2.195653 3.504850 9 H 3.496000 3.955472 3.501589 2.197884 1.093073 10 H 2.197884 3.501588 3.955474 3.496001 2.138148 11 O 4.125422 3.574381 2.377678 1.210121 2.371545 12 O 1.210121 2.377680 3.574380 4.125420 3.568009 13 C 3.290009 3.077558 3.077557 3.290031 3.616023 14 C 4.056806 3.296957 2.776729 3.091558 3.996246 15 C 4.356295 3.295088 2.981195 3.830824 4.853793 16 C 3.830750 2.981158 3.295087 4.356315 5.052195 17 C 3.091470 2.776690 3.296936 4.056797 4.372870 18 H 4.197722 4.162693 4.162696 4.197753 4.380298 19 H 2.693015 2.847161 2.847145 2.693001 2.658595 20 H 4.681590 3.955887 3.128067 3.018481 4.026443 21 H 5.202926 3.968450 3.495886 4.400860 5.604422 22 H 4.400766 3.495834 3.968443 5.202937 5.910028 23 H 3.018355 3.128012 3.955848 4.681550 4.697039 6 7 8 9 10 6 C 0.000000 7 H 3.504849 0.000000 8 H 3.956481 2.526204 0.000000 9 H 2.138148 5.044884 4.365285 0.000000 10 H 1.093073 4.365283 5.044886 2.531530 0.000000 11 O 3.568011 4.505275 2.615180 2.599510 4.499351 12 O 2.371546 2.615183 4.505274 4.499349 2.599512 13 C 3.616016 3.585194 3.585186 4.366949 4.366939 14 C 4.372913 3.734704 2.824507 4.710506 5.307682 15 C 5.052209 3.326686 2.710055 5.708680 6.026539 16 C 4.853747 2.710015 3.326701 6.026534 5.708623 17 C 3.996176 2.824487 3.734697 5.307644 4.710427 18 H 4.380287 4.633807 4.633805 4.969317 4.969298 19 H 2.658604 3.617679 3.617650 3.363572 3.363585 20 H 4.697122 4.538224 3.084668 4.534711 5.627355 21 H 5.910056 3.873196 2.887347 6.429907 6.929827 22 H 5.604357 2.887285 3.873215 6.929807 6.429826 23 H 4.026329 3.084644 4.538206 5.627273 4.534580 11 12 13 14 15 11 O 0.000000 12 O 5.327488 0.000000 13 C 3.888188 3.888133 0.000000 14 C 3.329355 4.865649 1.515644 0.000000 15 C 4.165125 5.019760 2.345256 1.355295 0.000000 16 C 5.019824 4.165003 2.345256 2.306379 1.473594 17 C 4.865679 3.329225 1.515644 2.363311 2.306379 18 H 4.652933 4.652859 1.111204 2.164095 3.031262 19 H 3.417111 3.417113 1.098751 2.209330 3.185372 20 H 2.861696 5.617466 2.272894 1.074453 2.194524 21 H 4.549105 5.894861 3.396297 2.187861 1.074846 22 H 5.894917 4.548959 3.396297 3.319953 2.245711 23 H 5.617463 2.861516 2.272895 3.394152 3.358471 16 17 18 19 20 16 C 0.000000 17 C 1.355295 0.000000 18 H 3.031262 2.164094 0.000000 19 H 3.185372 2.209331 1.760481 0.000000 20 H 3.358471 3.394152 2.692258 2.668357 0.000000 21 H 2.245711 3.319953 4.020896 4.197261 2.690620 22 H 1.074846 2.187862 4.020897 4.197261 4.337259 23 H 2.194524 1.074454 2.692258 2.668359 4.386142 21 22 23 21 H 0.000000 22 H 2.638396 0.000000 23 H 4.337259 2.690620 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): 1.0875031 0.8599404 0.5914877 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 427.0525142884 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000168 0.000000 0.000225 Rot= 1.000000 0.000000 0.000090 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) = 0.121313099046E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=9.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.62D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-07 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.001715140 -0.000188103 -0.001539288 2 6 0.003975653 -0.000005069 -0.004176763 3 6 0.003975824 0.000005363 -0.004176961 4 6 0.001715122 0.000188148 -0.001539267 5 6 0.000622306 -0.000003745 0.000267381 6 6 0.000622340 0.000003690 0.000267315 7 1 0.000380369 0.000007051 -0.000391388 8 1 0.000380413 -0.000007019 -0.000391437 9 1 -0.000057321 -0.000001480 0.000149214 10 1 -0.000057312 0.000001469 0.000149201 11 8 -0.000222911 0.000708671 0.000189191 12 8 -0.000222536 -0.000708787 0.000188774 13 6 -0.003006901 -0.000000031 0.002552820 14 6 -0.003543469 -0.000036378 0.002991436 15 6 -0.000845436 -0.000046623 0.000787741 16 6 -0.000845769 0.000046531 0.000788020 17 6 -0.003543924 0.000036332 0.002991795 18 1 -0.000033815 -0.000000022 0.000257328 19 1 -0.000248568 0.000000014 -0.000046003 20 1 -0.000423343 0.000005102 0.000365696 21 1 0.000043800 0.000005744 -0.000025295 22 1 0.000043742 -0.000005752 -0.000025253 23 1 -0.000423404 -0.000005108 0.000365744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176961 RMS 0.001434323 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 = 0.000000363 at pt 68 Maximum DWI gradient std dev = 0.003356614 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.65848 # 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 1.186445 1.459054 -0.307926 2 6 0 0.267062 0.668283 -1.183622 3 6 0 0.267103 -0.668304 -1.183611 4 6 0 1.186552 -1.459002 -0.307921 5 6 0 2.227582 -0.666876 0.428709 6 6 0 2.227535 0.667009 0.428704 7 1 0 -0.403369 1.263289 -1.809976 8 1 0 -0.403295 -1.263362 -1.809950 9 1 0 2.974020 -1.265977 0.956613 10 1 0 2.973930 1.266166 0.956603 11 8 0 1.110420 -2.661840 -0.200559 12 8 0 1.110207 2.661884 -0.200551 13 6 0 -1.181698 -0.000033 1.488225 14 6 0 -1.740959 -1.181835 0.721745 15 6 0 -2.584745 -0.737022 -0.240540 16 6 0 -2.584750 0.736923 -0.240550 17 6 0 -1.740966 1.181756 0.721729 18 1 0 -1.570071 -0.000026 2.528780 19 1 0 -0.086262 -0.000029 1.579195 20 1 0 -1.481454 -2.193299 0.974503 21 1 0 -3.172572 -1.319182 -0.926670 22 1 0 -3.172580 1.319070 -0.926689 23 1 0 -1.481468 2.193225 0.974472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495803 0.000000 3 C 2.477430 1.336586 0.000000 4 C 2.918056 2.477430 1.495802 0.000000 5 C 2.479149 2.868083 2.538317 1.501276 0.000000 6 C 1.501276 2.538317 2.868085 2.479150 1.333885 7 H 2.195902 1.093540 2.138438 3.492118 3.957165 8 H 3.492119 2.138438 1.093540 2.195901 3.505553 9 H 3.495751 3.955956 3.502166 2.198032 1.093056 10 H 2.198032 3.502165 3.955957 3.495752 2.138308 11 O 4.122993 3.573148 2.377344 1.210017 2.371478 12 O 1.210017 2.377344 3.573147 4.122991 3.567231 13 C 3.311071 3.111964 3.111964 3.311094 3.631866 14 C 4.074826 3.329490 2.815388 3.115663 4.012527 15 C 4.364535 3.316186 3.004521 3.840375 4.859147 16 C 3.840302 3.004484 3.316186 4.364556 5.057381 17 C 3.115577 2.815350 3.329472 4.074818 4.387788 18 H 4.215945 4.195667 4.195670 4.215976 4.390576 19 H 2.703689 2.864374 2.864359 2.703676 2.668741 20 H 4.701275 3.987915 3.168678 3.049928 4.047815 21 H 5.206003 3.980844 3.510132 4.405039 5.605731 22 H 4.404947 3.510082 3.980840 5.206015 5.911247 23 H 3.049805 3.168624 3.987878 4.701237 4.715410 6 7 8 9 10 6 C 0.000000 7 H 3.505552 0.000000 8 H 3.957167 2.526650 0.000000 9 H 2.138307 5.045587 4.365791 0.000000 10 H 1.093056 4.365789 5.045590 2.532143 0.000000 11 O 3.567233 4.504267 2.614807 2.600093 4.498991 12 O 2.371479 2.614810 4.504265 4.498990 2.600095 13 C 3.631859 3.616616 3.616610 4.376667 4.376657 14 C 4.387828 3.765287 2.864519 4.721574 5.317710 15 C 5.057394 3.350041 2.738395 5.710765 6.028663 16 C 4.859102 2.738354 3.350059 6.028659 5.710709 17 C 4.012459 2.864497 3.765283 5.317674 4.721497 18 H 4.390565 4.667115 4.667114 4.972233 4.972215 19 H 2.668749 3.630842 3.630815 3.369800 3.369813 20 H 4.715491 4.567668 3.127361 4.550988 5.640803 21 H 5.911273 3.888170 2.907265 6.428855 6.928941 22 H 5.605668 2.907204 3.888192 6.928923 6.428777 23 H 4.047704 3.127336 4.567653 5.640724 4.550860 11 12 13 14 15 11 O 0.000000 12 O 5.323724 0.000000 13 C 3.897566 3.897511 0.000000 14 C 3.342368 4.873802 1.515559 0.000000 15 C 4.166626 5.020640 2.345276 1.354927 0.000000 16 C 5.020705 4.166507 2.345276 2.306432 1.473945 17 C 4.873833 3.342240 1.515559 2.363590 2.306432 18 H 4.660427 4.660354 1.110670 2.165929 3.040042 19 H 3.418305 3.418306 1.099207 2.206787 3.177580 20 H 2.884114 5.627633 2.272483 1.074378 2.194157 21 H 4.546867 5.892226 3.396388 2.187614 1.074814 22 H 5.892283 4.546723 3.396388 3.319850 2.245855 23 H 5.627632 2.883939 2.272484 3.394442 3.358545 16 17 18 19 20 16 C 0.000000 17 C 1.354927 0.000000 18 H 3.040042 2.165928 0.000000 19 H 3.177580 2.206788 1.761647 0.000000 20 H 3.358544 3.394442 2.689623 2.668829 0.000000 21 H 2.245855 3.319850 4.030920 4.188656 2.690432 22 H 1.074815 2.187614 4.030920 4.188656 4.337185 23 H 2.194157 1.074379 2.689624 2.668831 4.386524 21 22 23 21 H 0.000000 22 H 2.638252 0.000000 23 H 4.337186 2.690431 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): 1.0844440 0.8531908 0.5896910 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 426.4607539208 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000167 0.000000 0.000208 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.110857154828E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=9.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=1.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.98D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=3.02D-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 0.001453194 -0.000159761 -0.001288167 2 6 0.003452801 0.000005655 -0.003555241 3 6 0.003452963 -0.000005411 -0.003555434 4 6 0.001453185 0.000159797 -0.001288168 5 6 0.000543972 -0.000002725 0.000197661 6 6 0.000543990 0.000002682 0.000197629 7 1 0.000351267 0.000005946 -0.000353102 8 1 0.000351308 -0.000005918 -0.000353146 9 1 -0.000044686 -0.000001024 0.000117456 10 1 -0.000044680 0.000001015 0.000117450 11 8 -0.000121218 0.000614204 0.000076851 12 8 -0.000120864 -0.000614275 0.000076471 13 6 -0.002743709 -0.000000033 0.002303532 14 6 -0.003033713 -0.000023886 0.002535979 15 6 -0.000757196 -0.000033906 0.000716620 16 6 -0.000757467 0.000033824 0.000716850 17 6 -0.003034094 0.000023833 0.002536280 18 1 -0.000072876 -0.000000019 0.000222029 19 1 -0.000228667 0.000000011 0.000001693 20 1 -0.000359459 0.000006294 0.000305408 21 1 0.000037755 0.000005374 -0.000017068 22 1 0.000037707 -0.000005380 -0.000017033 23 1 -0.000359514 -0.000006301 0.000305451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555434 RMS 0.001236833 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 = 0.000000351 at pt 68 Maximum DWI gradient std dev = 0.003388621 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.96910 # 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 1.192793 1.458247 -0.313444 2 6 0 0.282205 0.668108 -1.199197 3 6 0 0.282247 -0.668127 -1.199186 4 6 0 1.192901 -1.458195 -0.313438 5 6 0 2.229978 -0.666855 0.429519 6 6 0 2.229931 0.666987 0.429514 7 1 0 -0.385033 1.263524 -1.828532 8 1 0 -0.384957 -1.263595 -1.828508 9 1 0 2.972284 -1.266271 0.962827 10 1 0 2.972194 1.266459 0.962818 11 8 0 1.110137 -2.659981 -0.200443 12 8 0 1.109925 2.660024 -0.200436 13 6 0 -1.194069 -0.000033 1.498469 14 6 0 -1.754135 -1.181948 0.732887 15 6 0 -2.588190 -0.737166 -0.237425 16 6 0 -2.588196 0.737067 -0.237434 17 6 0 -1.754144 1.181869 0.732872 18 1 0 -1.575389 -0.000027 2.541102 19 1 0 -0.097447 -0.000029 1.580193 20 1 0 -1.499718 -2.193443 0.990353 21 1 0 -3.171037 -1.319118 -0.927920 22 1 0 -3.171047 1.319006 -0.927937 23 1 0 -1.499735 2.193369 0.990325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496011 0.000000 3 C 2.476914 1.336235 0.000000 4 C 2.916442 2.476913 1.496010 0.000000 5 C 2.478669 2.868564 2.538964 1.501244 0.000000 6 C 1.501244 2.538963 2.868565 2.478670 1.333841 7 H 2.196120 1.093521 2.138367 3.491867 3.957706 8 H 3.491868 2.138367 1.093521 2.196119 3.506090 9 H 3.495490 3.956349 3.502624 2.198157 1.093040 10 H 2.198157 3.502624 3.956350 3.495491 2.138457 11 O 4.120607 3.571996 2.377051 1.209920 2.371381 12 O 1.209920 2.377051 3.571995 4.120605 3.566439 13 C 3.332674 3.146934 3.146935 3.332697 3.648480 14 C 4.092655 3.361895 2.853730 3.139447 4.028711 15 C 4.372808 3.337509 3.028062 3.849975 4.864617 16 C 3.849903 3.028026 3.337511 4.372830 5.062669 17 C 3.139364 2.853692 3.361878 4.092649 4.402617 18 H 4.235308 4.229291 4.229294 4.235338 4.402757 19 H 2.716090 2.883669 2.883656 2.716079 2.680600 20 H 4.720629 4.019683 3.208749 3.080691 4.068862 21 H 5.209065 3.993437 3.524564 4.409182 5.607054 22 H 4.409092 3.524514 3.993435 5.209079 5.912479 23 H 3.080572 3.208697 4.019649 4.720593 4.733512 6 7 8 9 10 6 C 0.000000 7 H 3.506089 0.000000 8 H 3.957707 2.527119 0.000000 9 H 2.138456 5.046100 4.366077 0.000000 10 H 1.093040 4.366075 5.046102 2.532730 0.000000 11 O 3.566440 4.503343 2.614535 2.600619 4.498596 12 O 2.371381 2.614537 4.503341 4.498595 2.600621 13 C 3.648473 3.649664 3.649661 4.387342 4.387331 14 C 4.402656 3.796794 2.905522 4.732761 5.327829 15 C 5.062681 3.374653 2.768196 5.713093 6.031001 16 C 4.864573 2.768154 3.374674 6.030997 5.713038 17 C 4.028646 2.905499 3.796793 5.327794 4.732685 18 H 4.402746 4.701831 4.701832 4.977515 4.977498 19 H 2.680608 3.646735 3.646711 3.377538 3.377550 20 H 4.733590 4.597744 3.170691 4.567188 5.654174 21 H 5.912503 3.904224 2.928547 6.427917 6.928160 22 H 5.606993 2.928485 3.904249 6.928143 6.427840 23 H 4.068754 3.170666 4.597733 5.654097 4.567063 11 12 13 14 15 11 O 0.000000 12 O 5.320005 0.000000 13 C 3.907812 3.907758 0.000000 14 C 3.355554 4.882078 1.515491 0.000000 15 C 4.168478 5.021785 2.345264 1.354616 0.000000 16 C 5.021849 4.168361 2.345264 2.306469 1.474233 17 C 4.882110 3.355429 1.515491 2.363817 2.306469 18 H 4.669419 4.669349 1.110176 2.167609 3.047844 19 H 3.421150 3.421151 1.099663 2.204422 3.170316 20 H 2.906372 5.637762 2.272146 1.074308 2.193844 21 H 4.544842 5.889775 3.396432 2.187397 1.074785 22 H 5.889833 4.544701 3.396432 3.319752 2.245968 23 H 5.637762 2.906201 2.272147 3.394666 3.358591 16 17 18 19 20 16 C 0.000000 17 C 1.354616 0.000000 18 H 3.047844 2.167609 0.000000 19 H 3.170317 2.204423 1.762856 0.000000 20 H 3.358591 3.394666 2.687307 2.669333 0.000000 21 H 2.245968 3.319752 4.039828 4.180620 2.690264 22 H 1.074785 2.187397 4.039828 4.180620 4.337104 23 H 2.193844 1.074308 2.687308 2.669335 4.386811 21 22 23 21 H 0.000000 22 H 2.638124 0.000000 23 H 4.337105 2.690264 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): 1.0814063 0.8464096 0.5878336 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 425.8660000776 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000166 0.000000 0.000194 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.101845905491E-01 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=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=9.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.60D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.90D-07 Max=5.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=9.92D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.30D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 0.001225047 -0.000131637 -0.001073856 2 6 0.002983925 0.000013316 -0.003007303 3 6 0.002984076 -0.000013114 -0.003007486 4 6 0.001225044 0.000131665 -0.001073869 5 6 0.000469363 -0.000002293 0.000146370 6 6 0.000469365 0.000002260 0.000146366 7 1 0.000320518 0.000004458 -0.000313006 8 1 0.000320555 -0.000004432 -0.000313043 9 1 -0.000034543 -0.000000581 0.000092094 10 1 -0.000034541 0.000000573 0.000092093 11 8 -0.000041926 0.000520500 -0.000015842 12 8 -0.000041597 -0.000520534 -0.000016182 13 6 -0.002476481 -0.000000033 0.002056538 14 6 -0.002586369 -0.000014917 0.002139238 15 6 -0.000674056 -0.000025034 0.000647125 16 6 -0.000674274 0.000024962 0.000647309 17 6 -0.002586690 0.000014860 0.002139493 18 1 -0.000098795 -0.000000016 0.000191118 19 1 -0.000207038 0.000000009 0.000036807 20 1 -0.000303112 0.000006780 0.000253320 21 1 0.000032363 0.000005097 -0.000010334 22 1 0.000032325 -0.000005101 -0.000010308 23 1 -0.000303160 -0.000006789 0.000253357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007486 RMS 0.001061448 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.003496538 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 5.27972 # 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 1.199040 1.457476 -0.318786 2 6 0 0.297419 0.667958 -1.214525 3 6 0 0.297462 -0.667977 -1.214515 4 6 0 1.199148 -1.457424 -0.318781 5 6 0 2.232374 -0.666833 0.430230 6 6 0 2.232326 0.666964 0.430226 7 1 0 -0.365800 1.263768 -1.847685 8 1 0 -0.365723 -1.263838 -1.847664 9 1 0 2.970776 -1.266545 0.968568 10 1 0 2.970686 1.266734 0.968558 11 8 0 1.110093 -2.658175 -0.200652 12 8 0 1.109883 2.658218 -0.200646 13 6 0 -1.207008 -0.000033 1.509101 14 6 0 -1.767181 -1.182040 0.743847 15 6 0 -2.591768 -0.737284 -0.234172 16 6 0 -2.591775 0.737185 -0.234180 17 6 0 -1.767192 1.181960 0.743833 18 1 0 -1.582801 -0.000028 2.553260 19 1 0 -0.109397 -0.000028 1.583195 20 1 0 -1.517595 -2.193546 1.005682 21 1 0 -3.169585 -1.319062 -0.928985 22 1 0 -3.169597 1.318950 -0.929000 23 1 0 -1.517615 2.193472 1.005656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496197 0.000000 3 C 2.476433 1.335935 0.000000 4 C 2.914900 2.476433 1.496197 0.000000 5 C 2.478203 2.868960 2.539502 1.501202 0.000000 6 C 1.501202 2.539502 2.868961 2.478204 1.333797 7 H 2.196310 1.093500 2.138331 3.491632 3.958109 8 H 3.491632 2.138330 1.093500 2.196310 3.506468 9 H 3.495228 3.956644 3.502962 2.198264 1.093023 10 H 2.198265 3.502961 3.956645 3.495229 2.138593 11 O 4.118307 3.570930 2.376800 1.209830 2.371280 12 O 1.209830 2.376801 3.570928 4.118305 3.565663 13 C 3.354784 3.182397 3.182399 3.354807 3.665778 14 C 4.110317 3.394154 2.891746 3.162929 4.044778 15 C 4.381136 3.359047 3.051807 3.859638 4.870189 16 C 3.859567 3.051771 3.359051 4.381160 5.068048 17 C 3.162847 2.891709 3.394141 4.110313 4.417341 18 H 4.255774 4.263524 4.263529 4.255803 4.416723 19 H 2.730176 2.904985 2.904974 2.730166 2.694039 20 H 4.739650 4.051148 3.248241 3.110750 4.089531 21 H 5.212139 4.006233 3.539189 4.413312 5.608389 22 H 4.413224 3.539141 4.006232 5.212154 5.913724 23 H 3.110635 3.248190 4.051117 4.739617 4.751302 6 7 8 9 10 6 C 0.000000 7 H 3.506467 0.000000 8 H 3.958110 2.527606 0.000000 9 H 2.138593 5.046435 4.366164 0.000000 10 H 1.093023 4.366162 5.046436 2.533279 0.000000 11 O 3.565665 4.502512 2.614356 2.601124 4.498196 12 O 2.371281 2.614358 4.502510 4.498195 2.601126 13 C 3.665772 3.684133 3.684132 4.398876 4.398865 14 C 4.417379 3.829084 2.947321 4.744035 5.338012 15 C 5.068059 3.400377 2.799267 5.715645 6.033535 16 C 4.870146 2.799223 3.400401 6.033532 5.715590 17 C 4.044714 2.947297 3.829086 5.337979 4.743962 18 H 4.416713 4.737784 4.737787 4.985015 4.984999 19 H 2.694047 3.665223 3.665202 3.386635 3.386647 20 H 4.751377 4.628321 3.214459 4.583250 5.667414 21 H 5.913747 3.921254 2.951045 6.427091 6.927477 22 H 5.608329 2.950984 3.921281 6.927462 6.427016 23 H 4.089426 3.214433 4.628312 5.667340 4.583128 11 12 13 14 15 11 O 0.000000 12 O 5.316393 0.000000 13 C 3.918920 3.918867 0.000000 14 C 3.368940 4.890516 1.515436 0.000000 15 C 4.170698 5.023224 2.345228 1.354353 0.000000 16 C 5.023288 4.170583 2.345228 2.306495 1.474469 17 C 4.890548 3.368818 1.515437 2.364001 2.306495 18 H 4.679899 4.679832 1.109725 2.169130 3.054724 19 H 3.425640 3.425640 1.100109 2.202250 3.163627 20 H 2.928458 5.647874 2.271870 1.074241 2.193578 21 H 4.543054 5.887536 3.396440 2.187208 1.074757 22 H 5.887594 4.542916 3.396440 3.319660 2.246056 23 H 5.647876 2.928292 2.271871 3.394836 3.358617 16 17 18 19 20 16 C 0.000000 17 C 1.354353 0.000000 18 H 3.054724 2.169130 0.000000 19 H 3.163627 2.202251 1.764071 0.000000 20 H 3.358616 3.394835 2.685288 2.669843 0.000000 21 H 2.246056 3.319660 4.047686 4.173206 2.690117 22 H 1.074757 2.187208 4.047686 4.173206 4.337019 23 H 2.193578 1.074242 2.685288 2.669845 4.387018 21 22 23 21 H 0.000000 22 H 2.638011 0.000000 23 H 4.337019 2.690117 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): 1.0783829 0.8396083 0.5859128 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 425.2686729854 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000166 0.000000 0.000184 Rot= 1.000000 0.000000 0.000104 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) = 0.941166109249E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=9.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.59D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.78D-08 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.001029274 -0.000105715 -0.000894398 2 6 0.002564906 0.000018667 -0.002528380 3 6 0.002565040 -0.000018499 -0.002528540 4 6 0.001029277 0.000105737 -0.000894420 5 6 0.000398497 -0.000002247 0.000111328 6 6 0.000398489 0.000002220 0.000111347 7 1 0.000288948 0.000002742 -0.000272644 8 1 0.000288980 -0.000002718 -0.000272675 9 1 -0.000027136 -0.000000144 0.000072605 10 1 -0.000027137 0.000000138 0.000072607 11 8 0.000018447 0.000432952 -0.000089489 12 8 0.000018749 -0.000432959 -0.000089791 13 6 -0.002211053 -0.000000033 0.001816807 14 6 -0.002194948 -0.000008337 0.001795485 15 6 -0.000596656 -0.000018839 0.000580697 16 6 -0.000596835 0.000018774 0.000580849 17 6 -0.002195216 0.000008279 0.001795696 18 1 -0.000113685 -0.000000014 0.000163843 19 1 -0.000184913 0.000000007 0.000060979 20 1 -0.000253971 0.000006781 0.000208808 21 1 0.000027493 0.000004875 -0.000004788 22 1 0.000027462 -0.000004878 -0.000004767 23 1 -0.000254013 -0.000006789 0.000208839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565040 RMS 0.000906545 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 = 0.000000313 at pt 45 Maximum DWI gradient std dev = 0.003720183 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 5.59034 # 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 1.205203 1.456753 -0.323983 2 6 0 0.312695 0.667830 -1.229595 3 6 0 0.312738 -0.667847 -1.229587 4 6 0 1.205311 -1.456702 -0.323977 5 6 0 2.234738 -0.666812 0.430889 6 6 0 2.234691 0.666943 0.430884 7 1 0 -0.345807 1.264017 -1.867266 8 1 0 -0.345727 -1.264085 -1.867247 9 1 0 2.969421 -1.266798 0.973957 10 1 0 2.969331 1.266985 0.973947 11 8 0 1.110295 -2.656446 -0.201211 12 8 0 1.110085 2.656489 -0.201207 13 6 0 -1.220462 -0.000033 1.520075 14 6 0 -1.780097 -1.182115 0.754630 15 6 0 -2.595483 -0.737380 -0.230778 16 6 0 -2.595491 0.737281 -0.230786 17 6 0 -1.780110 1.182035 0.754618 18 1 0 -1.592175 -0.000029 2.565263 19 1 0 -0.122028 -0.000028 1.588118 20 1 0 -1.535070 -2.193616 1.020496 21 1 0 -3.168237 -1.319012 -0.929852 22 1 0 -3.168251 1.318899 -0.929866 23 1 0 -1.535092 2.193542 1.020472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496365 0.000000 3 C 2.475993 1.335677 0.000000 4 C 2.913455 2.475993 1.496364 0.000000 5 C 2.477761 2.869273 2.539934 1.501156 0.000000 6 C 1.501156 2.539933 2.869273 2.477762 1.333755 7 H 2.196475 1.093475 2.138321 3.491420 3.958387 8 H 3.491420 2.138320 1.093475 2.196475 3.506703 9 H 3.494974 3.956844 3.503185 2.198358 1.093007 10 H 2.198359 3.503185 3.956845 3.494974 2.138717 11 O 4.116125 3.569950 2.376589 1.209746 2.371195 12 O 1.209746 2.376590 3.569949 4.116124 3.564928 13 C 3.377370 3.218276 3.218279 3.377393 3.683657 14 C 4.127839 3.426255 2.929428 3.186135 4.060696 15 C 4.389547 3.380791 3.075745 3.869385 4.875840 16 C 3.869315 3.075709 3.380796 4.389571 5.073500 17 C 3.186055 2.929393 3.426244 4.127837 4.431934 18 H 4.277298 4.298315 4.298321 4.277327 4.432315 19 H 2.745884 2.928229 2.928218 2.745876 2.708898 20 H 4.758353 4.082281 3.287132 3.140117 4.109771 21 H 5.215260 4.019238 3.554019 4.417462 5.609735 22 H 4.417375 3.553972 4.019239 5.215276 5.914981 23 H 3.140006 3.287083 4.082253 4.758322 4.768737 6 7 8 9 10 6 C 0.000000 7 H 3.506702 0.000000 8 H 3.958388 2.528102 0.000000 9 H 2.138717 5.046613 4.366080 0.000000 10 H 1.093007 4.366078 5.046614 2.533783 0.000000 11 O 3.564930 4.501777 2.614257 2.601632 4.497813 12 O 2.371195 2.614259 4.501775 4.497812 2.601634 13 C 3.683650 3.719802 3.719804 4.411129 4.411117 14 C 4.431969 3.862006 2.989712 4.755334 5.348202 15 C 5.073510 3.427058 2.831404 5.718376 6.036224 16 C 4.875798 2.831359 3.427084 6.036222 5.718322 17 C 4.060634 2.989686 3.862012 5.348171 4.755262 18 H 4.432305 4.774784 4.774789 4.994509 4.994492 19 H 2.708904 3.686131 3.686113 3.396904 3.396915 20 H 4.768809 4.659264 3.258469 4.599087 5.680454 21 H 5.915003 3.939149 2.974607 6.426357 6.926874 22 H 5.609677 2.974546 3.939179 6.926860 6.426283 23 H 4.109669 3.258442 4.659259 5.680383 4.598967 11 12 13 14 15 11 O 0.000000 12 O 5.312934 0.000000 13 C 3.930875 3.930823 0.000000 14 C 3.382551 4.899149 1.515393 0.000000 15 C 4.173305 5.024983 2.345176 1.354132 0.000000 16 C 5.025047 4.173192 2.345176 2.306511 1.474661 17 C 4.899182 3.382432 1.515393 2.364150 2.306511 18 H 4.691830 4.691765 1.109319 2.170491 3.060745 19 H 3.431745 3.431744 1.100539 2.200279 3.157539 20 H 2.950378 5.657996 2.271644 1.074178 2.193351 21 H 4.541529 5.885539 3.396422 2.187043 1.074731 22 H 5.885598 4.541393 3.396422 3.319574 2.246124 23 H 5.658000 2.950218 2.271644 3.394961 3.358625 16 17 18 19 20 16 C 0.000000 17 C 1.354132 0.000000 18 H 3.060745 2.170491 0.000000 19 H 3.157539 2.200279 1.765261 0.000000 20 H 3.358624 3.394960 2.683541 2.670339 0.000000 21 H 2.246124 3.319574 4.054568 4.166447 2.689987 22 H 1.074731 2.187043 4.054568 4.166448 4.336930 23 H 2.193351 1.074178 2.683541 2.670341 4.387158 21 22 23 21 H 0.000000 22 H 2.637911 0.000000 23 H 4.336930 2.689987 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): 1.0753694 0.8327972 0.5839280 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 424.6693882321 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000167 0.000000 0.000180 Rot= 1.000000 0.000000 0.000108 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) = 0.875199922706E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=9.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.62D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.26D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.000862546 -0.000083325 -0.000745565 2 6 0.002191836 0.000022242 -0.002113134 3 6 0.002191954 -0.000022104 -0.002113273 4 6 0.000862547 0.000083342 -0.000745590 5 6 0.000331410 -0.000002410 0.000089909 6 6 0.000331390 0.000002389 0.000089938 7 1 0.000257401 0.000000972 -0.000233453 8 1 0.000257430 -0.000000951 -0.000233477 9 1 -0.000022284 0.000000275 0.000058055 10 1 -0.000022287 -0.000000281 0.000058058 11 8 0.000063769 0.000354656 -0.000146035 12 8 0.000064041 -0.000354643 -0.000146298 13 6 -0.001952429 -0.000000032 0.001588280 14 6 -0.001853410 -0.000003464 0.001499173 15 6 -0.000525173 -0.000014530 0.000518273 16 6 -0.000525319 0.000014473 0.000518396 17 6 -0.001853636 0.000003407 0.001499349 18 1 -0.000119684 -0.000000012 0.000139629 19 1 -0.000163214 0.000000006 0.000075947 20 1 -0.000211494 0.000006468 0.000171111 21 1 0.000023082 0.000004682 -0.000000224 22 1 0.000023057 -0.000004685 -0.000000208 23 1 -0.000211530 -0.000006477 0.000171138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191954 RMS 0.000770362 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 = 0.000000290 at pt 45 Maximum DWI gradient std dev = 0.004089748 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 5.90096 # 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 1.211304 1.456084 -0.329066 2 6 0 0.328019 0.667719 -1.244407 3 6 0 0.328064 -0.667736 -1.244399 4 6 0 1.211411 -1.456032 -0.329061 5 6 0 2.237031 -0.666793 0.431550 6 6 0 2.236984 0.666924 0.431545 7 1 0 -0.325191 1.264268 -1.887115 8 1 0 -0.325109 -1.264335 -1.887099 9 1 0 2.968119 -1.267026 0.979145 10 1 0 2.968029 1.267214 0.979136 11 8 0 1.110755 -2.654807 -0.202151 12 8 0 1.110548 2.654850 -0.202149 13 6 0 -1.234369 -0.000033 1.531347 14 6 0 -1.792886 -1.182175 0.765246 15 6 0 -2.599339 -0.737459 -0.227238 16 6 0 -2.599348 0.737359 -0.227245 17 6 0 -1.792900 1.182095 0.765235 18 1 0 -1.603354 -0.000031 2.577117 19 1 0 -0.135256 -0.000027 1.594846 20 1 0 -1.552136 -2.193660 1.034814 21 1 0 -3.167019 -1.318967 -0.930504 22 1 0 -3.167035 1.318854 -0.930516 23 1 0 -1.552162 2.193585 1.034792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496515 0.000000 3 C 2.475593 1.335455 0.000000 4 C 2.912116 2.475593 1.496515 0.000000 5 C 2.477349 2.869508 2.540268 1.501107 0.000000 6 C 1.501107 2.540268 2.869509 2.477350 1.333717 7 H 2.196617 1.093447 2.138332 3.491233 3.958558 8 H 3.491233 2.138332 1.093447 2.196616 3.506814 9 H 3.494731 3.956962 3.503311 2.198442 1.092991 10 H 2.198442 3.503311 3.956963 3.494732 2.138829 11 O 4.114079 3.569055 2.376413 1.209669 2.371133 12 O 1.209669 2.376413 3.569053 4.114077 3.564246 13 C 3.400402 3.254498 3.254503 3.400425 3.701991 14 C 4.145249 3.458187 2.966774 3.209098 4.076420 15 C 4.398068 3.402732 3.099866 3.879244 4.881544 16 C 3.879175 3.099830 3.402739 4.398093 5.078998 17 C 3.209019 2.966739 3.458177 4.145248 4.446355 18 H 4.299822 4.333605 4.333611 4.299850 4.449335 19 H 2.763137 2.953281 2.953272 2.763129 2.724992 20 H 4.776757 4.113068 3.325419 3.168824 4.129533 21 H 5.218463 4.032463 3.569067 4.421671 5.611086 22 H 4.421586 3.569021 4.032466 5.218480 5.916245 23 H 3.168716 3.325371 4.113043 4.776729 4.785775 6 7 8 9 10 6 C 0.000000 7 H 3.506814 0.000000 8 H 3.958559 2.528603 0.000000 9 H 2.138829 5.046661 4.365857 0.000000 10 H 1.092991 4.365856 5.046662 2.534240 0.000000 11 O 3.564247 4.501132 2.614224 2.602152 4.497460 12 O 2.371134 2.614225 4.501130 4.497459 2.602154 13 C 3.701984 3.756454 3.756459 4.423924 4.423912 14 C 4.446389 3.895412 3.032500 4.766563 5.358317 15 C 5.079006 3.454541 2.864413 5.721223 6.039010 16 C 4.881503 2.864366 3.454570 6.039009 5.721170 17 C 4.076360 3.032472 3.895421 5.358288 4.766491 18 H 4.449325 4.812642 4.812650 5.005712 5.005696 19 H 2.724998 3.709255 3.709240 3.408124 3.408134 20 H 4.785844 4.690451 3.302547 4.614592 5.693210 21 H 5.916265 3.957802 2.999086 6.425681 6.926318 22 H 5.611029 2.999024 3.957836 6.926305 6.425609 23 H 4.129434 3.302519 4.690450 5.693142 4.614475 11 12 13 14 15 11 O 0.000000 12 O 5.309656 0.000000 13 C 3.943659 3.943608 0.000000 14 C 3.396415 4.908008 1.515358 0.000000 15 C 4.176321 5.027091 2.345115 1.353945 0.000000 16 C 5.027155 4.176210 2.345115 2.306520 1.474818 17 C 4.908041 3.396299 1.515358 2.364270 2.306520 18 H 4.705163 4.705100 1.108956 2.171696 3.065974 19 H 3.439419 3.439417 1.100946 2.198510 3.152064 20 H 2.972159 5.668158 2.271458 1.074118 2.193156 21 H 4.540300 5.883817 3.396385 2.186898 1.074707 22 H 5.883875 4.540167 3.396385 3.319495 2.246175 23 H 5.668162 2.972004 2.271458 3.395050 3.358619 16 17 18 19 20 16 C 0.000000 17 C 1.353945 0.000000 18 H 3.065974 2.171696 0.000000 19 H 3.152064 2.198511 1.766399 0.000000 20 H 3.358619 3.395049 2.682039 2.670807 0.000000 21 H 2.246175 3.319495 4.060548 4.160359 2.689872 22 H 1.074707 2.186898 4.060548 4.160360 4.336840 23 H 2.193156 1.074118 2.682040 2.670809 4.387246 21 22 23 21 H 0.000000 22 H 2.637822 0.000000 23 H 4.336840 2.689871 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): 1.0723628 0.8259867 0.5818810 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 424.0689023140 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000172 0.000000 0.000182 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) = 0.819203675923E-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=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=9.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.45D-08 Max=9.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.24D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.81D-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 0.000720795 -0.000064989 -0.000622338 2 6 0.001861040 0.000024424 -0.001755587 3 6 0.001861140 -0.000024309 -0.001755699 4 6 0.000720796 0.000065005 -0.000622363 5 6 0.000268142 -0.000002665 0.000079245 6 6 0.000268118 0.000002646 0.000079282 7 1 0.000226677 -0.000000702 -0.000196589 8 1 0.000226701 0.000000722 -0.000196608 9 1 -0.000019578 0.000000677 0.000047384 10 1 -0.000019583 -0.000000682 0.000047390 11 8 0.000097568 0.000286554 -0.000188071 12 8 0.000097810 -0.000286529 -0.000188299 13 6 -0.001704723 -0.000000031 0.001373971 14 6 -0.001556211 0.000000158 0.001245033 15 6 -0.000459449 -0.000011538 0.000460303 16 6 -0.000459564 0.000011488 0.000460402 17 6 -0.001556402 -0.000000212 0.001245179 18 1 -0.000118830 -0.000000011 0.000118055 19 1 -0.000142580 0.000000005 0.000083453 20 1 -0.000175030 0.000005974 0.000139424 21 1 0.000019122 0.000004503 0.000003487 22 1 0.000019101 -0.000004505 0.000003499 23 1 -0.000175061 -0.000005983 0.000139446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861140 RMS 0.000651114 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 = 0.000000266 at pt 45 Maximum DWI gradient std dev = 0.004622970 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.21159 # 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 1.217361 1.455470 -0.334073 2 6 0 0.343379 0.667625 -1.258964 3 6 0 0.343424 -0.667640 -1.258957 4 6 0 1.217468 -1.455417 -0.334068 5 6 0 2.239199 -0.666776 0.432281 6 6 0 2.239151 0.666907 0.432276 7 1 0 -0.304082 1.264518 -1.907097 8 1 0 -0.303998 -1.264583 -1.907082 9 1 0 2.966746 -1.267232 0.984300 10 1 0 2.966655 1.267419 0.984292 11 8 0 1.111499 -2.653270 -0.203510 12 8 0 1.111293 2.653313 -0.203509 13 6 0 -1.248666 -0.000034 1.542869 14 6 0 -1.805543 -1.182224 0.775706 15 6 0 -2.603341 -0.737523 -0.223543 16 6 0 -2.603351 0.737422 -0.223549 17 6 0 -1.805559 1.182142 0.775696 18 1 0 -1.616159 -0.000032 2.588825 19 1 0 -0.148999 -0.000027 1.603244 20 1 0 -1.568794 -2.193683 1.048661 21 1 0 -3.165958 -1.318928 -0.930916 22 1 0 -3.165975 1.318815 -0.930927 23 1 0 -1.568822 2.193608 1.048642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496652 0.000000 3 C 2.475232 1.335265 0.000000 4 C 2.910887 2.475232 1.496652 0.000000 5 C 2.476970 2.869681 2.540521 1.501059 0.000000 6 C 1.501059 2.540521 2.869681 2.476970 1.333683 7 H 2.196737 1.093418 2.138360 3.491072 3.958644 8 H 3.491072 2.138360 1.093418 2.196737 3.506828 9 H 3.494504 3.957014 3.503360 2.198517 1.092976 10 H 2.198518 3.503360 3.957014 3.494505 2.138929 11 O 4.112177 3.568240 2.376265 1.209597 2.371096 12 O 1.209597 2.376265 3.568238 4.112175 3.563621 13 C 3.423841 3.290994 3.291000 3.423865 3.720639 14 C 4.162569 3.489940 3.003782 3.231846 4.091891 15 C 4.406721 3.424863 3.124162 3.889238 4.887259 16 C 3.889170 3.124126 3.424872 4.406747 5.084503 17 C 3.231770 3.003748 3.489933 4.162570 4.460549 18 H 4.323269 4.369329 4.369336 4.323297 4.467552 19 H 2.781835 2.980004 2.979997 2.781829 2.742116 20 H 4.794886 4.143503 3.363107 3.196910 4.148757 21 H 5.221780 4.045917 3.584347 4.425978 5.612426 22 H 4.425895 3.584302 4.045922 5.221799 5.917501 23 H 3.196805 3.363061 4.143481 4.794860 4.802366 6 7 8 9 10 6 C 0.000000 7 H 3.506828 0.000000 8 H 3.958645 2.529101 0.000000 9 H 2.138929 5.046607 4.365532 0.000000 10 H 1.092976 4.365531 5.046608 2.534651 0.000000 11 O 3.563622 4.500571 2.614238 2.602679 4.497142 12 O 2.371096 2.614240 4.500569 4.497140 2.602680 13 C 3.720631 3.793889 3.793897 4.437058 4.437046 14 C 4.460581 3.929168 3.075512 4.777602 5.368253 15 C 5.084511 3.482687 2.898115 5.724102 6.041814 16 C 4.887219 2.898068 3.482719 6.041814 5.724049 17 C 4.091832 3.075483 3.929180 5.368226 4.777532 18 H 4.467542 4.851180 4.851190 5.018299 5.018282 19 H 2.742121 3.734383 3.734370 3.420053 3.420061 20 H 4.802432 4.721775 3.346544 4.629641 5.705583 21 H 5.917520 3.977116 3.024346 6.425012 6.925760 22 H 5.612371 3.024283 3.977152 6.925749 6.424941 23 H 4.148661 3.346516 4.721777 5.705518 4.629527 11 12 13 14 15 11 O 0.000000 12 O 5.306583 0.000000 13 C 3.957257 3.957208 0.000000 14 C 3.410569 4.917127 1.515330 0.000000 15 C 4.179775 5.029579 2.345048 1.353787 0.000000 16 C 5.029643 4.179667 2.345048 2.306523 1.474945 17 C 4.917160 3.410456 1.515330 2.364366 2.306523 18 H 4.719845 4.719784 1.108637 2.172751 3.070478 19 H 3.448611 3.448609 1.101323 2.196941 3.147197 20 H 2.993848 5.678395 2.271304 1.074060 2.192988 21 H 4.539408 5.882405 3.396337 2.186773 1.074685 22 H 5.882464 4.539278 3.396337 3.319422 2.246213 23 H 5.678400 2.993698 2.271304 3.395109 3.358602 16 17 18 19 20 16 C 0.000000 17 C 1.353787 0.000000 18 H 3.070478 2.172751 0.000000 19 H 3.147197 2.196942 1.767465 0.000000 20 H 3.358602 3.395109 2.680756 2.671237 0.000000 21 H 2.246213 3.319422 4.065704 4.154938 2.689769 22 H 1.074685 2.186773 4.065703 4.154939 4.336750 23 H 2.192988 1.074060 2.680757 2.671238 4.387291 21 22 23 21 H 0.000000 22 H 2.637742 0.000000 23 H 4.336750 2.689769 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): 1.0693596 0.8191868 0.5797749 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 423.4680563932 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000180 0.000000 0.000190 Rot= 1.000000 0.000000 0.000115 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) = 0.771951011529E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=9.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.27D-08 Max=9.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.22D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600081 -0.000050586 -0.000519921 2 6 0.001569060 0.000025524 -0.001449405 3 6 0.001569140 -0.000025428 -0.001449497 4 6 0.000600082 0.000050596 -0.000519943 5 6 0.000208770 -0.000002973 0.000076506 6 6 0.000208744 0.000002957 0.000076542 7 1 0.000197438 -0.000002193 -0.000162831 8 1 0.000197458 0.000002211 -0.000162844 9 1 -0.000018551 0.000001072 0.000039602 10 1 -0.000018556 -0.000001077 0.000039607 11 8 0.000122649 0.000228050 -0.000218318 12 8 0.000122861 -0.000228015 -0.000218511 13 6 -0.001471168 -0.000000029 0.001176036 14 6 -0.001298322 0.000002838 0.001028131 15 6 -0.000399078 -0.000009456 0.000406864 16 6 -0.000399173 0.000009413 0.000406946 17 6 -0.001298481 -0.000002889 0.001028251 18 1 -0.000112956 -0.000000009 0.000098833 19 1 -0.000123400 0.000000004 0.000085145 20 1 -0.000143910 0.000005392 0.000112961 21 1 0.000015633 0.000004326 0.000006429 22 1 0.000015616 -0.000004327 0.000006439 23 1 -0.000143937 -0.000005400 0.000112979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569140 RMS 0.000547094 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 = 0.000000242 at pt 68 Maximum DWI gradient std dev = 0.005329614 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.52222 # 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 1.223388 1.454910 -0.339034 2 6 0 0.358755 0.667543 -1.273273 3 6 0 0.358801 -0.667558 -1.273267 4 6 0 1.223496 -1.454858 -0.339029 5 6 0 2.241173 -0.666761 0.433161 6 6 0 2.241125 0.666893 0.433157 7 1 0 -0.282601 1.264764 -1.927097 8 1 0 -0.282516 -1.264828 -1.927084 9 1 0 2.965157 -1.267417 0.989602 10 1 0 2.965065 1.267603 0.989594 11 8 0 1.112560 -2.651849 -0.205338 12 8 0 1.112356 2.651892 -0.205339 13 6 0 -1.263283 -0.000034 1.554601 14 6 0 -1.818066 -1.182262 0.786024 15 6 0 -2.607488 -0.737574 -0.219681 16 6 0 -2.607499 0.737473 -0.219687 17 6 0 -1.818083 1.182180 0.786015 18 1 0 -1.630399 -0.000033 2.600393 19 1 0 -0.163173 -0.000026 1.613156 20 1 0 -1.585047 -2.193690 1.062073 21 1 0 -3.165076 -1.318893 -0.931065 22 1 0 -3.165095 1.318779 -0.931074 23 1 0 -1.585078 2.193614 1.062056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496777 0.000000 3 C 2.474909 1.335101 0.000000 4 C 2.909768 2.474909 1.496776 0.000000 5 C 2.476623 2.869805 2.540712 1.501013 0.000000 6 C 1.501013 2.540712 2.869805 2.476624 1.333654 7 H 2.196839 1.093388 2.138401 3.490936 3.958667 8 H 3.490935 2.138401 1.093388 2.196839 3.506771 9 H 3.494295 3.957019 3.503355 2.198585 1.092962 10 H 2.198585 3.503355 3.957019 3.494295 2.139020 11 O 4.110429 3.567502 2.376139 1.209532 2.371080 12 O 1.209532 2.376139 3.567500 4.110428 3.563056 13 C 3.447644 3.327692 3.327699 3.447668 3.739434 14 C 4.179818 3.521509 3.040452 3.254405 4.107027 15 C 4.415523 3.447174 3.148621 3.899382 4.892927 16 C 3.899315 3.148586 3.447184 4.415550 5.089961 17 C 3.254330 3.040418 3.521505 4.179820 4.474444 18 H 4.347550 4.405414 4.405422 4.347578 4.486701 19 H 2.801863 3.008243 3.008237 2.801858 2.760037 20 H 4.812763 4.173590 3.400211 3.224418 4.167373 21 H 5.225237 4.059608 3.599868 4.430413 5.613725 22 H 4.430331 3.599823 4.059615 5.225257 5.918720 23 H 3.224316 3.400167 4.173571 4.812740 4.818449 6 7 8 9 10 6 C 0.000000 7 H 3.506771 0.000000 8 H 3.958667 2.529593 0.000000 9 H 2.139019 5.046484 4.365139 0.000000 10 H 1.092962 4.365139 5.046485 2.535020 0.000000 11 O 3.563057 4.500087 2.614282 2.603199 4.496859 12 O 2.371080 2.614283 4.500086 4.496858 2.603201 13 C 3.739425 3.831927 3.831937 4.450302 4.450288 14 C 4.474474 3.963157 3.118603 4.788310 5.377883 15 C 5.089968 3.511371 2.932357 5.726907 6.044538 16 C 4.892887 2.932308 3.511405 6.044539 5.726855 17 C 4.106969 3.118573 3.963171 5.377858 4.788241 18 H 4.486691 4.890238 4.890250 5.031902 5.031885 19 H 2.760041 3.761296 3.761285 3.432425 3.432432 20 H 4.818511 4.753147 3.390344 4.644091 5.717457 21 H 5.918737 3.997002 3.050268 6.424279 6.925137 22 H 5.613671 3.050205 3.997040 6.925128 6.424209 23 H 4.167279 3.390316 4.753152 5.717395 4.643980 11 12 13 14 15 11 O 0.000000 12 O 5.303740 0.000000 13 C 3.971667 3.971619 0.000000 14 C 3.425063 4.926551 1.515308 0.000000 15 C 4.183708 5.032487 2.344979 1.353653 0.000000 16 C 5.032549 4.183602 2.344980 2.306522 1.475048 17 C 4.926584 3.424953 1.515308 2.364442 2.306522 18 H 4.735830 4.735772 1.108357 2.173665 3.074328 19 H 3.459274 3.459272 1.101667 2.195563 3.142920 20 H 3.015514 5.688758 2.271176 1.074005 2.192842 21 H 4.538901 5.881346 3.396283 2.186664 1.074664 22 H 5.881404 4.538774 3.396283 3.319355 2.246240 23 H 5.688765 3.015370 2.271176 3.395146 3.358576 16 17 18 19 20 16 C 0.000000 17 C 1.353653 0.000000 18 H 3.074328 2.173665 0.000000 19 H 3.142920 2.195564 1.768443 0.000000 20 H 3.358576 3.395145 2.679667 2.671624 0.000000 21 H 2.246240 3.319355 4.070113 4.150167 2.689677 22 H 1.074664 2.186664 4.070113 4.150168 4.336661 23 H 2.192842 1.074006 2.679668 2.671625 4.387303 21 22 23 21 H 0.000000 22 H 2.637672 0.000000 23 H 4.336661 2.689677 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): 1.0663536 0.8124092 0.5776148 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 422.8677490136 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000191 0.000000 0.000204 Rot= 1.000000 0.000000 0.000118 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) = 0.732336620780E-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=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=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=9.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.07D-08 Max=9.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.69D-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 0.000497024 -0.000039615 -0.000434218 2 6 0.001312573 0.000025769 -0.001188340 3 6 0.001312633 -0.000025690 -0.001188408 4 6 0.000497021 0.000039624 -0.000434236 5 6 0.000153405 -0.000003343 0.000079111 6 6 0.000153383 0.000003329 0.000079143 7 1 0.000170175 -0.000003459 -0.000132594 8 1 0.000170191 0.000003475 -0.000132603 9 1 -0.000018775 0.000001486 0.000033860 10 1 -0.000018779 -0.000001491 0.000033865 11 8 0.000141067 0.000177802 -0.000239240 12 8 0.000141246 -0.000177764 -0.000239400 13 6 -0.001254162 -0.000000027 0.000995828 14 6 -0.001075219 0.000004803 0.000843914 15 6 -0.000343556 -0.000007999 0.000357816 16 6 -0.000343635 0.000007962 0.000357883 17 6 -0.001075351 -0.000004849 0.000844011 18 1 -0.000103658 -0.000000008 0.000081767 19 1 -0.000105873 0.000000003 0.000082512 20 1 -0.000117484 0.000004788 0.000090987 21 1 0.000012648 0.000004144 0.000008666 22 1 0.000012634 -0.000004145 0.000008674 23 1 -0.000117506 -0.000004796 0.000091002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312633 RMS 0.000456729 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 = 0.000000218 at pt 68 Maximum DWI gradient std dev = 0.006224934 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 6.83284 # 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 1.229393 1.454408 -0.343978 2 6 0 0.374127 0.667473 -1.287340 3 6 0 0.374174 -0.667486 -1.287335 4 6 0 1.229501 -1.454355 -0.343974 5 6 0 2.242862 -0.666749 0.434283 6 6 0 2.242813 0.666880 0.434280 7 1 0 -0.260859 1.265003 -1.947023 8 1 0 -0.260771 -1.265066 -1.947012 9 1 0 2.963180 -1.267581 0.995247 10 1 0 2.963088 1.267767 0.995240 11 8 0 1.113989 -2.650560 -0.207705 12 8 0 1.113786 2.650604 -0.207706 13 6 0 -1.278148 -0.000034 1.566501 14 6 0 -1.830443 -1.182292 0.796217 15 6 0 -2.611777 -0.737615 -0.215640 16 6 0 -2.611788 0.737514 -0.215644 17 6 0 -1.830462 1.182210 0.796210 18 1 0 -1.645867 -0.000034 2.611825 19 1 0 -0.177695 -0.000026 1.624415 20 1 0 -1.600896 -2.193684 1.075088 21 1 0 -3.164391 -1.318862 -0.930924 22 1 0 -3.164412 1.318748 -0.930932 23 1 0 -1.600930 2.193607 1.075073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496890 0.000000 3 C 2.474623 1.334959 0.000000 4 C 2.908763 2.474623 1.496890 0.000000 5 C 2.476311 2.869896 2.540860 1.500969 0.000000 6 C 1.500969 2.540859 2.869897 2.476311 1.333628 7 H 2.196924 1.093357 2.138450 3.490823 3.958649 8 H 3.490823 2.138450 1.093357 2.196924 3.506669 9 H 3.494104 3.956998 3.503320 2.198645 1.092949 10 H 2.198645 3.503320 3.956998 3.494104 2.139100 11 O 4.108851 3.566841 2.376029 1.209471 2.371078 12 O 1.209471 2.376029 3.566840 4.108850 3.562554 13 C 3.471757 3.364519 3.364527 3.471781 3.758182 14 C 4.197003 3.552882 3.076776 3.276784 4.121722 15 C 4.424480 3.469645 3.173224 3.909680 4.898463 16 C 3.909614 3.173189 3.469656 4.424507 5.095291 17 C 3.276711 3.076743 3.552880 4.197007 4.487940 18 H 4.372562 4.441782 4.441791 4.372589 4.506485 19 H 2.823092 3.037825 3.037820 2.823089 2.778494 20 H 4.830410 4.203332 3.436746 3.251383 4.185288 21 H 5.228850 4.073532 3.615627 4.434992 5.614928 22 H 4.434912 3.615583 4.073541 5.228871 5.919849 23 H 3.251285 3.436704 4.203316 4.830390 4.833941 6 7 8 9 10 6 C 0.000000 7 H 3.506669 0.000000 8 H 3.958649 2.530069 0.000000 9 H 2.139100 5.046321 4.364717 0.000000 10 H 1.092949 4.364717 5.046322 2.535347 0.000000 11 O 3.562555 4.499675 2.614336 2.603696 4.496613 12 O 2.371078 2.614337 4.499674 4.496612 2.603697 13 C 3.758173 3.870406 3.870418 4.463392 4.463378 14 C 4.487968 3.997276 3.161650 4.798511 5.387053 15 C 5.095296 3.540478 2.966999 5.729507 6.047058 16 C 4.898423 2.966949 3.540514 6.047060 5.729455 17 C 4.121666 3.161619 3.997293 5.387030 4.798443 18 H 4.506474 4.929671 4.929685 5.046119 5.046101 19 H 2.778497 3.789773 3.789765 3.444945 3.444950 20 H 4.834001 4.784493 3.433854 4.657772 5.728697 21 H 5.919866 4.017377 3.076741 6.423386 6.924360 22 H 5.614875 3.076678 4.017417 6.924351 6.423316 23 H 4.185198 3.433826 4.784501 5.728638 4.657663 11 12 13 14 15 11 O 0.000000 12 O 5.301164 0.000000 13 C 3.986905 3.986859 0.000000 14 C 3.439964 4.936339 1.515289 0.000000 15 C 4.188168 5.035863 2.344913 1.353541 0.000000 16 C 5.035924 4.188064 2.344913 2.306517 1.475129 17 C 4.936372 3.439859 1.515289 2.364502 2.306517 18 H 4.753088 4.753033 1.108115 2.174450 3.077590 19 H 3.471375 3.471373 1.101975 2.194366 3.139202 20 H 3.037252 5.699315 2.271068 1.073953 2.192713 21 H 4.538833 5.880689 3.396226 2.186569 1.074645 22 H 5.880747 4.538708 3.396226 3.319295 2.246259 23 H 5.699322 3.037113 2.271069 3.395163 3.358544 16 17 18 19 20 16 C 0.000000 17 C 1.353541 0.000000 18 H 3.077590 2.174450 0.000000 19 H 3.139203 2.194366 1.769324 0.000000 20 H 3.358543 3.395163 2.678747 2.671965 0.000000 21 H 2.246259 3.319295 4.073854 4.146014 2.689593 22 H 1.074645 2.186569 4.073854 4.146015 4.336574 23 H 2.192714 1.073953 2.678747 2.671966 4.387291 21 22 23 21 H 0.000000 22 H 2.637610 0.000000 23 H 4.336574 2.689593 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): 1.0633344 0.8056680 0.5754072 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 422.2689679029 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000205 0.000000 0.000223 Rot= 1.000000 0.000000 0.000121 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) = 0.699365054658E-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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=9.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.46D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.87D-08 Max=9.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.63D-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 0.000408923 -0.000031517 -0.000361961 2 6 0.001088382 0.000025333 -0.000966548 3 6 0.001088426 -0.000025268 -0.000966595 4 6 0.000408915 0.000031525 -0.000361972 5 6 0.000102199 -0.000003839 0.000084874 6 6 0.000102182 0.000003827 0.000084900 7 1 0.000145189 -0.000004494 -0.000105998 8 1 0.000145200 0.000004508 -0.000106003 9 1 -0.000019917 0.000001953 0.000029483 10 1 -0.000019921 -0.000001957 0.000029486 11 8 0.000154258 0.000134404 -0.000252865 12 8 0.000154407 -0.000134366 -0.000252993 13 6 -0.001055330 -0.000000024 0.000834006 14 6 -0.000882868 0.000006219 0.000688218 15 6 -0.000292369 -0.000006966 0.000312913 16 6 -0.000292432 0.000006933 0.000312968 17 6 -0.000882977 -0.000006260 0.000688296 18 1 -0.000092268 -0.000000006 0.000066719 19 1 -0.000090063 0.000000002 0.000076864 20 1 -0.000095146 0.000004196 0.000072844 21 1 0.000010193 0.000003960 0.000010252 22 1 0.000010182 -0.000003960 0.000010258 23 1 -0.000095164 -0.000004202 0.000072855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088426 RMS 0.000378608 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 = 0.000000195 at pt 68 Maximum DWI gradient std dev = 0.007343792 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 7.14346 # 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 1.235375 1.453967 -0.348932 2 6 0 0.389464 0.667412 -1.301168 3 6 0 0.389511 -0.667424 -1.301164 4 6 0 1.235483 -1.453913 -0.348927 5 6 0 2.244149 -0.666738 0.435757 6 6 0 2.244101 0.666869 0.435754 7 1 0 -0.238961 1.265231 -1.966796 8 1 0 -0.238872 -1.265292 -1.966787 9 1 0 2.960613 -1.267724 1.001451 10 1 0 2.960521 1.267909 1.001445 11 8 0 1.115852 -2.649434 -0.210700 12 8 0 1.115651 2.649477 -0.210704 13 6 0 -1.293178 -0.000035 1.578535 14 6 0 -1.842658 -1.182315 0.806306 15 6 0 -2.616190 -0.737648 -0.211404 16 6 0 -2.616203 0.737546 -0.211408 17 6 0 -1.842678 1.182232 0.806300 18 1 0 -1.662348 -0.000035 2.623127 19 1 0 -0.192475 -0.000026 1.636849 20 1 0 -1.616342 -2.193669 1.087749 21 1 0 -3.163905 -1.318835 -0.930470 22 1 0 -3.163928 1.318720 -0.930477 23 1 0 -1.616378 2.193592 1.087737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496993 0.000000 3 C 2.474375 1.334836 0.000000 4 C 2.907880 2.474375 1.496993 0.000000 5 C 2.476035 2.869969 2.540980 1.500928 0.000000 6 C 1.500927 2.540980 2.869969 2.476036 1.333606 7 H 2.196992 1.093328 2.138504 3.490735 3.958611 8 H 3.490735 2.138504 1.093328 2.196991 3.506548 9 H 3.493934 3.956970 3.503278 2.198695 1.092938 10 H 2.198696 3.503278 3.956970 3.493935 2.139170 11 O 4.107467 3.566262 2.375930 1.209416 2.371085 12 O 1.209416 2.375930 3.566261 4.107467 3.562121 13 C 3.496116 3.401391 3.401399 3.496140 3.776654 14 C 4.214124 3.584035 3.112735 3.298981 4.135833 15 C 4.433582 3.492239 3.197929 3.920119 4.903748 16 C 3.920054 3.197895 3.492252 4.433609 5.100379 17 C 3.298910 3.112703 3.584034 4.214129 4.500905 18 H 4.398187 4.478338 4.478347 4.398215 4.526566 19 H 2.845378 3.068562 3.068558 2.845375 2.797188 20 H 4.847844 4.232726 3.472719 3.277831 4.202381 21 H 5.232617 4.087668 3.631600 4.439713 5.615947 22 H 4.439634 3.631558 4.087678 5.232639 5.920806 23 H 3.277737 3.472678 4.232712 4.847825 4.848736 6 7 8 9 10 6 C 0.000000 7 H 3.506548 0.000000 8 H 3.958611 2.530523 0.000000 9 H 2.139170 5.046149 4.364304 0.000000 10 H 1.092938 4.364303 5.046149 2.535633 0.000000 11 O 3.562121 4.499332 2.614377 2.604146 4.496407 12 O 2.371085 2.614378 4.499331 4.496406 2.604147 13 C 3.776645 3.909174 3.909187 4.476025 4.476011 14 C 4.500931 4.031429 3.204537 4.807992 5.395573 15 C 5.100383 3.569894 3.001902 5.731731 6.049213 16 C 4.903710 3.001852 3.569932 6.049216 5.731679 17 C 4.135778 3.204505 4.031448 5.395551 4.807925 18 H 4.526555 4.969338 4.969353 5.060498 5.060480 19 H 2.797191 3.819593 3.819587 3.457276 3.457279 20 H 4.848792 4.815746 3.476995 4.670475 5.739133 21 H 5.920821 4.038151 3.103649 6.422200 6.923304 22 H 5.615895 3.103587 4.038193 6.923297 6.422132 23 H 4.202293 3.476967 4.815757 5.739077 4.670369 11 12 13 14 15 11 O 0.000000 12 O 5.298911 0.000000 13 C 4.003012 4.002967 0.000000 14 C 3.455361 4.946567 1.515273 0.000000 15 C 4.193217 5.039767 2.344849 1.353446 0.000000 16 C 5.039828 4.193115 2.344849 2.306509 1.475194 17 C 4.946600 3.455258 1.515273 2.364547 2.306509 18 H 4.771613 4.771560 1.107908 2.175118 3.080334 19 H 3.484899 3.484897 1.102247 2.193334 3.136005 20 H 3.059179 5.710151 2.270977 1.073902 2.192600 21 H 4.539260 5.880490 3.396168 2.186487 1.074628 22 H 5.880548 4.539139 3.396168 3.319239 2.246271 23 H 5.710159 3.059046 2.270977 3.395166 3.358505 16 17 18 19 20 16 C 0.000000 17 C 1.353446 0.000000 18 H 3.080334 2.175117 0.000000 19 H 3.136005 2.193334 1.770105 0.000000 20 H 3.358505 3.395166 2.677972 2.672261 0.000000 21 H 2.246271 3.319239 4.077004 4.142437 2.689516 22 H 1.074628 2.186487 4.077004 4.142437 4.336489 23 H 2.192600 1.073902 2.677972 2.672262 4.387261 21 22 23 21 H 0.000000 22 H 2.637555 0.000000 23 H 4.336489 2.689516 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): 1.0602855 0.7989825 0.5731611 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 421.6729112337 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000223 0.000000 0.000247 Rot= 1.000000 0.000000 0.000124 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) = 0.672139011914E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=9.53D-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=3.92D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=9.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.66D-08 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333696 -0.000025748 -0.000300574 2 6 0.000893420 0.000024332 -0.000778833 3 6 0.000893451 -0.000024277 -0.000778864 4 6 0.000333684 0.000025757 -0.000300577 5 6 0.000055309 -0.000004559 0.000092030 6 6 0.000055297 0.000004549 0.000092048 7 1 0.000122619 -0.000005301 -0.000082969 8 1 0.000122627 0.000005313 -0.000082971 9 1 -0.000021749 0.000002514 0.000025923 10 1 -0.000021752 -0.000002518 0.000025925 11 8 0.000163254 0.000096808 -0.000260707 12 8 0.000163379 -0.000096773 -0.000260809 13 6 -0.000875613 -0.000000021 0.000690666 14 6 -0.000717683 0.000007189 0.000557290 15 6 -0.000245054 -0.000006231 0.000271885 16 6 -0.000245106 0.000006203 0.000271930 17 6 -0.000717773 -0.000007225 0.000557352 18 1 -0.000079883 -0.000000006 0.000053576 19 1 -0.000075935 0.000000002 0.000069298 20 1 -0.000076352 0.000003657 0.000057928 21 1 0.000008271 0.000003764 0.000011255 22 1 0.000008262 -0.000003764 0.000011259 23 1 -0.000076368 -0.000003663 0.000057938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893451 RMS 0.000311494 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 = 0.000000173 at pt 68 Maximum DWI gradient std dev = 0.008752466 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 7.45407 # 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 1.241320 1.453596 -0.353914 2 6 0 0.404720 0.667359 -1.314746 3 6 0 0.404768 -0.667370 -1.314742 4 6 0 1.241427 -1.453543 -0.353909 5 6 0 2.244884 -0.666728 0.437713 6 6 0 2.244835 0.666859 0.437711 7 1 0 -0.217024 1.265441 -1.986341 8 1 0 -0.216934 -1.265500 -1.986333 9 1 0 2.957209 -1.267844 1.008458 10 1 0 2.957116 1.268029 1.008453 11 8 0 1.118234 -2.648507 -0.214445 12 8 0 1.118034 2.648551 -0.214450 13 6 0 -1.308279 -0.000035 1.590670 14 6 0 -1.854676 -1.182333 0.816310 15 6 0 -2.620698 -0.737674 -0.206964 16 6 0 -2.620712 0.737572 -0.206967 17 6 0 -1.854698 1.182249 0.816305 18 1 0 -1.679613 -0.000036 2.634307 19 1 0 -0.207410 -0.000025 1.650283 20 1 0 -1.631369 -2.193647 1.100101 21 1 0 -3.163607 -1.318811 -0.929683 22 1 0 -3.163631 1.318696 -0.929689 23 1 0 -1.631409 2.193569 1.100090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497086 0.000000 3 C 2.474169 1.334729 0.000000 4 C 2.907139 2.474169 1.497086 0.000000 5 C 2.475801 2.870036 2.541088 1.500889 0.000000 6 C 1.500889 2.541088 2.870036 2.475802 1.333587 7 H 2.197041 1.093301 2.138557 3.490671 3.958574 8 H 3.490671 2.138557 1.093301 2.197040 3.506434 9 H 3.493790 3.956954 3.503254 2.198735 1.092930 10 H 2.198735 3.503253 3.956954 3.493790 2.139230 11 O 4.106319 3.565772 2.375835 1.209366 2.371096 12 O 1.209366 2.375835 3.565772 4.106318 3.561767 13 C 3.520639 3.438201 3.438210 3.520664 3.794569 14 C 4.231162 3.614918 3.148278 3.320967 4.149165 15 C 4.442796 3.514890 3.222663 3.930658 4.908618 16 C 3.930594 3.222630 3.514904 4.442824 5.105065 17 C 3.320898 3.148247 3.614919 4.231169 4.513160 18 H 4.424292 4.514962 4.514971 4.424318 4.546556 19 H 2.868560 3.100243 3.100240 2.868559 2.815770 20 H 4.865068 4.261749 3.508111 3.303764 4.218480 21 H 5.236519 4.101963 3.647731 4.444546 5.616649 22 H 4.444469 3.647689 4.101974 5.236541 5.921463 23 H 3.303673 3.508073 4.261738 4.865052 4.862683 6 7 8 9 10 6 C 0.000000 7 H 3.506433 0.000000 8 H 3.958574 2.530941 0.000000 9 H 2.139230 5.045999 4.363939 0.000000 10 H 1.092930 4.363939 5.045999 2.535873 0.000000 11 O 3.561768 4.499057 2.614378 2.604525 4.496245 12 O 2.371096 2.614378 4.499056 4.496245 2.604526 13 C 3.794559 3.948072 3.948086 4.487838 4.487823 14 C 4.513185 4.065508 3.247141 4.816479 5.403197 15 C 5.105069 3.599486 3.036912 5.733356 6.050793 16 C 4.908580 3.036862 3.599526 6.050797 5.733306 17 C 4.149112 3.247110 4.065529 5.403177 4.816413 18 H 4.546545 5.009090 5.009106 5.074528 5.074509 19 H 2.815772 3.850523 3.850519 3.469022 3.469025 20 H 4.862737 4.846832 3.519682 4.681939 5.748547 21 H 5.921477 4.059216 3.130851 6.420543 6.921803 22 H 5.616598 3.130790 4.059259 6.921797 6.420475 23 H 4.218395 3.519654 4.846845 5.748494 4.681835 11 12 13 14 15 11 O 0.000000 12 O 5.297058 0.000000 13 C 4.020051 4.020007 0.000000 14 C 3.471357 4.957332 1.515259 0.000000 15 C 4.198923 5.044273 2.344790 1.353367 0.000000 16 C 5.044333 4.198823 2.344790 2.306500 1.475245 17 C 4.957364 3.471258 1.515259 2.364582 2.306500 18 H 4.791423 4.791373 1.107730 2.175680 3.082624 19 H 3.499857 3.499855 1.102482 2.192452 3.133281 20 H 3.081435 5.721376 2.270898 1.073853 2.192498 21 H 4.540244 5.880813 3.396114 2.186417 1.074613 22 H 5.880870 4.540125 3.396114 3.319189 2.246277 23 H 5.721385 3.081308 2.270899 3.395158 3.358463 16 17 18 19 20 16 C 0.000000 17 C 1.353367 0.000000 18 H 3.082624 2.175680 0.000000 19 H 3.133281 2.192453 1.770786 0.000000 20 H 3.358463 3.395157 2.677321 2.672515 0.000000 21 H 2.246277 3.319189 4.079635 4.139386 2.689445 22 H 1.074613 2.186417 4.079635 4.139387 4.336407 23 H 2.192499 1.073853 2.677321 2.672516 4.387217 21 22 23 21 H 0.000000 22 H 2.637506 0.000000 23 H 4.336407 2.689445 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): 1.0571845 0.7923801 0.5708892 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 421.0812221202 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000243 0.000000 0.000278 Rot= 1.000000 0.000000 0.000128 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) = 0.649847653034E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=9.70D-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=3.92D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.45D-05 Max=9.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.46D-08 Max=9.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 0.000269783 -0.000021881 -0.000248029 2 6 0.000724856 0.000022838 -0.000620717 3 6 0.000724876 -0.000022793 -0.000620735 4 6 0.000269768 0.000021890 -0.000248030 5 6 0.000012859 -0.000005661 0.000099181 6 6 0.000012853 0.000005651 0.000099191 7 1 0.000102478 -0.000005890 -0.000063324 8 1 0.000102484 0.000005900 -0.000063325 9 1 -0.000024151 0.000003220 0.000022739 10 1 -0.000024153 -0.000003223 0.000022740 11 8 0.000168794 0.000064416 -0.000263794 12 8 0.000168894 -0.000064382 -0.000263873 13 6 -0.000715401 -0.000000019 0.000565405 14 6 -0.000576472 0.000007815 0.000447775 15 6 -0.000201302 -0.000005698 0.000234502 16 6 -0.000201342 0.000005674 0.000234537 17 6 -0.000576548 -0.000007846 0.000447826 18 1 -0.000067353 -0.000000005 0.000042238 19 1 -0.000063412 0.000000002 0.000060731 20 1 -0.000060614 0.000003175 0.000045734 21 1 0.000006866 0.000003562 0.000011743 22 1 0.000006859 -0.000003562 0.000011746 23 1 -0.000060626 -0.000003180 0.000045740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724876 RMS 0.000254309 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 = 0.000000159 at pt 37 Maximum DWI gradient std dev = 0.010566751 at pt 48 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 7.76465 # 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 1.247197 1.453310 -0.358941 2 6 0 0.419822 0.667313 -1.328051 3 6 0 0.419870 -0.667323 -1.328047 4 6 0 1.247305 -1.453256 -0.358936 5 6 0 2.244869 -0.666720 0.440307 6 6 0 2.244820 0.666851 0.440304 7 1 0 -0.195188 1.265626 -2.005576 8 1 0 -0.195097 -1.265684 -2.005569 9 1 0 2.952661 -1.267937 1.016552 10 1 0 2.952568 1.268121 1.016547 11 8 0 1.121242 -2.647832 -0.219088 12 8 0 1.121044 2.647876 -0.219094 13 6 0 -1.323334 -0.000035 1.602872 14 6 0 -1.866442 -1.182346 0.826245 15 6 0 -2.625244 -0.737694 -0.202310 16 6 0 -2.625258 0.737591 -0.202313 17 6 0 -1.866465 1.182261 0.826241 18 1 0 -1.697416 -0.000037 2.645367 19 1 0 -0.222377 -0.000025 1.664539 20 1 0 -1.645942 -2.193621 1.112182 21 1 0 -3.163455 -1.318790 -0.928548 22 1 0 -3.163481 1.318674 -0.928552 23 1 0 -1.645984 2.193542 1.112174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497169 0.000000 3 C 2.474009 1.334636 0.000000 4 C 2.906565 2.474009 1.497169 0.000000 5 C 2.475616 2.870109 2.541200 1.500854 0.000000 6 C 1.500854 2.541200 2.870110 2.475616 1.333571 7 H 2.197068 1.093278 2.138605 3.490634 3.958558 8 H 3.490634 2.138605 1.093278 2.197068 3.506351 9 H 3.493675 3.956972 3.503271 2.198761 1.092927 10 H 2.198761 3.503271 3.956972 3.493676 2.139276 11 O 4.105458 3.565385 2.375737 1.209322 2.371105 12 O 1.209322 2.375737 3.565385 4.105457 3.561508 13 C 3.545216 3.474803 3.474812 3.545240 3.811575 14 C 4.248070 3.645440 3.183307 3.342673 4.161454 15 C 4.452059 3.537479 3.247299 3.941217 4.912839 16 C 3.941154 3.247266 3.537494 4.452088 5.109128 17 C 3.342607 3.183277 3.645442 4.248077 4.524461 18 H 4.450711 4.551494 4.551504 4.450737 4.566001 19 H 2.892456 3.132627 3.132626 2.892455 2.833819 20 H 4.882065 4.290345 3.542863 3.329144 4.233350 21 H 5.240500 4.116318 3.663908 4.449420 5.616843 22 H 4.449344 3.663868 4.116331 5.240523 5.921639 23 H 3.329057 3.542827 4.290336 4.882051 4.875576 6 7 8 9 10 6 C 0.000000 7 H 3.506351 0.000000 8 H 3.958558 2.531310 0.000000 9 H 2.139276 5.045904 4.363668 0.000000 10 H 1.092927 4.363668 5.045904 2.536058 0.000000 11 O 3.561509 4.498853 2.614306 2.604805 4.496135 12 O 2.371105 2.614307 4.498852 4.496135 2.604806 13 C 3.811565 3.986918 3.986933 4.498386 4.498371 14 C 4.524484 4.099374 3.289303 4.823619 5.409608 15 C 5.109131 3.629081 3.071828 5.734091 6.051520 16 C 4.912802 3.071779 3.629122 6.051525 5.734041 17 C 4.161402 3.289272 4.099397 5.409590 4.823554 18 H 4.565990 5.048749 5.048766 5.087615 5.087596 19 H 2.833820 3.882314 3.882311 3.479706 3.479708 20 H 4.875628 4.877652 3.561796 4.691821 5.756657 21 H 5.921652 4.080417 3.158155 6.418167 6.919627 22 H 5.616793 3.158094 4.080462 6.919622 6.418101 23 H 4.233268 3.561770 4.877668 5.756606 4.691720 11 12 13 14 15 11 O 0.000000 12 O 5.295708 0.000000 13 C 4.038108 4.038066 0.000000 14 C 3.488070 4.968743 1.515247 0.000000 15 C 4.205362 5.049459 2.344737 1.353300 0.000000 16 C 5.049518 4.205265 2.344737 2.306489 1.475285 17 C 4.968775 3.487974 1.515247 2.364607 2.306489 18 H 4.812562 4.812515 1.107580 2.176150 3.084521 19 H 3.516283 3.516281 1.102683 2.191705 3.130982 20 H 3.104174 5.733114 2.270830 1.073806 2.192407 21 H 4.541841 5.881725 3.396063 2.186357 1.074600 22 H 5.881782 4.541725 3.396063 3.319145 2.246280 23 H 5.733123 3.104052 2.270831 3.395140 3.358417 16 17 18 19 20 16 C 0.000000 17 C 1.353300 0.000000 18 H 3.084521 2.176150 0.000000 19 H 3.130983 2.191705 1.771373 0.000000 20 H 3.358417 3.395140 2.676774 2.672732 0.000000 21 H 2.246280 3.319145 4.081819 4.136808 2.689378 22 H 1.074600 2.186357 4.081819 4.136808 4.336328 23 H 2.192407 1.073806 2.676774 2.672733 4.387163 21 22 23 21 H 0.000000 22 H 2.637463 0.000000 23 H 4.336328 2.689378 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): 1.0540029 0.7859010 0.5686104 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 420.4963874081 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000268 0.000000 0.000316 Rot= 1.000000 0.000000 0.000132 0.000000 Ang= -0.02 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) = 0.631755166472E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=9.83D-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=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=9.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.25D-08 Max=9.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.47D-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 0.000216033 -0.000019414 -0.000202638 2 6 0.000580176 0.000020889 -0.000488428 3 6 0.000580186 -0.000020851 -0.000488439 4 6 0.000216018 0.000019423 -0.000202636 5 6 -0.000025079 -0.000007382 0.000105204 6 6 -0.000025080 0.000007373 0.000105206 7 1 0.000084701 -0.000006259 -0.000046853 8 1 0.000084705 0.000006268 -0.000046853 9 1 -0.000027095 0.000004138 0.000019534 10 1 -0.000027096 -0.000004142 0.000019534 11 8 0.000171398 0.000037196 -0.000262740 12 8 0.000171478 -0.000037168 -0.000262801 13 6 -0.000574629 -0.000000017 0.000457487 14 6 -0.000456435 0.000008168 0.000356748 15 6 -0.000160947 -0.000005295 0.000200578 16 6 -0.000160979 0.000005275 0.000200607 17 6 -0.000456497 -0.000008194 0.000356785 18 1 -0.000055325 -0.000000004 0.000032601 19 1 -0.000052391 0.000000001 0.000051881 20 1 -0.000047500 0.000002753 0.000035820 21 1 0.000005937 0.000003356 0.000011788 22 1 0.000005931 -0.000003355 0.000011791 23 1 -0.000047510 -0.000002758 0.000035825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580186 RMS 0.000206136 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 = 0.000000137 at pt 45 Maximum DWI gradient std dev = 0.012984872 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 8.07521 # 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 1.252955 1.453123 -0.364021 2 6 0 0.434656 0.667273 -1.341033 3 6 0 0.434704 -0.667282 -1.341030 4 6 0 1.253062 -1.453069 -0.364016 5 6 0 2.243855 -0.666713 0.443719 6 6 0 2.243807 0.666843 0.443716 7 1 0 -0.173638 1.265779 -2.024397 8 1 0 -0.173547 -1.265835 -2.024391 9 1 0 2.946596 -1.267998 1.026049 10 1 0 2.946503 1.268182 1.026044 11 8 0 1.125005 -2.647471 -0.224807 12 8 0 1.124808 2.647516 -0.224814 13 6 0 -1.338191 -0.000036 1.615100 14 6 0 -1.877861 -1.182355 0.836116 15 6 0 -2.629735 -0.737709 -0.197444 16 6 0 -2.629751 0.737606 -0.197446 17 6 0 -1.877886 1.182270 0.836113 18 1 0 -1.715479 -0.000038 2.656304 19 1 0 -0.237217 -0.000024 1.679438 20 1 0 -1.659984 -2.193591 1.124020 21 1 0 -3.163375 -1.318771 -0.927059 22 1 0 -3.163403 1.318655 -0.927062 23 1 0 -1.660030 2.193512 1.124014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497240 0.000000 3 C 2.473904 1.334555 0.000000 4 C 2.906192 2.473904 1.497240 0.000000 5 C 2.475487 2.870202 2.541330 1.500820 0.000000 6 C 1.500820 2.541330 2.870202 2.475487 1.333557 7 H 2.197069 1.093260 2.138643 3.490626 3.958585 8 H 3.490626 2.138643 1.093260 2.197069 3.506329 9 H 3.493596 3.957043 3.503359 2.198770 1.092930 10 H 2.198770 3.503359 3.957044 3.493596 2.139307 11 O 4.104951 3.565118 2.375630 1.209286 2.371108 12 O 1.209286 2.375630 3.565118 4.104951 3.561364 13 C 3.569682 3.510984 3.510994 3.569706 3.827225 14 C 4.264749 3.675436 3.217642 3.363969 4.172339 15 C 4.461253 3.559812 3.271626 3.951658 4.916098 16 C 3.951597 3.271594 3.559828 4.461282 5.112264 17 C 3.363904 3.217613 3.675440 4.264757 4.534475 18 H 4.477236 4.587711 4.587720 4.477261 4.584356 19 H 2.916843 3.165429 3.165428 2.916843 2.850823 20 H 4.898776 4.318396 3.576843 3.353873 4.246661 21 H 5.244462 4.130565 3.679943 4.454208 5.616258 22 H 4.454135 3.679904 4.130579 5.244486 5.921078 23 H 3.353790 3.576810 4.318389 4.898764 4.887127 6 7 8 9 10 6 C 0.000000 7 H 3.506329 0.000000 8 H 3.958585 2.531614 0.000000 9 H 2.139307 5.045900 4.363539 0.000000 10 H 1.092930 4.363539 5.045900 2.536179 0.000000 11 O 3.561365 4.498724 2.614126 2.604952 4.496089 12 O 2.371108 2.614127 4.498724 4.496089 2.604953 13 C 3.827215 4.025470 4.025486 4.507117 4.507101 14 C 4.534496 4.132828 3.330789 4.828954 5.414396 15 C 5.112266 3.658434 3.106367 5.733551 6.051029 16 C 4.916061 3.106318 3.658476 6.051035 5.733502 17 C 4.172288 3.330759 4.132853 5.414380 4.828890 18 H 4.584345 5.088078 5.088094 5.099058 5.099039 19 H 2.850824 3.914677 3.914674 3.488744 3.488744 20 H 4.887175 4.908054 3.603154 4.699670 5.763089 21 H 5.921090 4.101534 3.185281 6.414745 6.916469 22 H 5.616209 3.185221 4.101580 6.916465 6.414680 23 H 4.246582 3.603129 4.908071 5.763041 4.699572 11 12 13 14 15 11 O 0.000000 12 O 5.294986 0.000000 13 C 4.057278 4.057238 0.000000 14 C 3.505614 4.980914 1.515235 0.000000 15 C 4.212602 5.055403 2.344689 1.353244 0.000000 16 C 5.055461 4.212508 2.344689 2.306477 1.475315 17 C 4.980945 3.505522 1.515235 2.364624 2.306477 18 H 4.835085 4.835040 1.107453 2.176540 3.086082 19 H 3.534228 3.534226 1.102852 2.191075 3.129059 20 H 3.127540 5.745497 2.270770 1.073759 2.192322 21 H 4.544096 5.883289 3.396017 2.186307 1.074589 22 H 5.883346 4.543983 3.396017 3.319105 2.246280 23 H 5.745507 3.127423 2.270770 3.395116 3.358368 16 17 18 19 20 16 C 0.000000 17 C 1.353244 0.000000 18 H 3.086082 2.176540 0.000000 19 H 3.129059 2.191076 1.771871 0.000000 20 H 3.358368 3.395115 2.676313 2.672918 0.000000 21 H 2.246280 3.319105 4.083620 4.134649 2.689316 22 H 1.074589 2.186307 4.083620 4.134649 4.336251 23 H 2.192322 1.073760 2.676313 2.672919 4.387103 21 22 23 21 H 0.000000 22 H 2.637426 0.000000 23 H 4.336252 2.689315 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): 1.0507082 0.7796055 0.5663537 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 419.9223478511 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000296 0.000000 0.000361 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 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) = 0.617189973593E-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=9.94D-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=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.42D-05 Max=9.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=3.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=8.06D-08 Max=9.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.42D-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 0.000171618 -0.000017622 -0.000162921 2 6 0.000457266 0.000018515 -0.000378848 3 6 0.000457273 -0.000018484 -0.000378853 4 6 0.000171600 0.000017632 -0.000162917 5 6 -0.000058487 -0.000010071 0.000109160 6 6 -0.000058488 0.000010064 0.000109159 7 1 0.000069174 -0.000006401 -0.000033348 8 1 0.000069175 0.000006408 -0.000033347 9 1 -0.000030643 0.000005359 0.000015933 10 1 -0.000030643 -0.000005362 0.000015933 11 8 0.000171417 0.000015790 -0.000257851 12 8 0.000171479 -0.000015767 -0.000257897 13 6 -0.000452893 -0.000000014 0.000365956 14 6 -0.000355165 0.000008293 0.000281695 15 6 -0.000123970 -0.000004970 0.000169988 16 6 -0.000123998 0.000004954 0.000170013 17 6 -0.000355214 -0.000008315 0.000281723 18 1 -0.000044267 -0.000000003 0.000024553 19 1 -0.000042770 0.000000000 0.000043295 20 1 -0.000036646 0.000002387 0.000027818 21 1 0.000005420 0.000003143 0.000011466 22 1 0.000005415 -0.000003143 0.000011468 23 1 -0.000036654 -0.000002391 0.000027823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457273 RMS 0.000166188 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 = 0.000000115 at pt 59 Maximum DWI gradient std dev = 0.016360856 at pt 144 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31050 NET REACTION COORDINATE UP TO THIS POINT = 8.38571 # 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 1.258506 1.453056 -0.369150 2 6 0 0.449050 0.667237 -1.353615 3 6 0 0.449098 -0.667246 -1.353611 4 6 0 1.258613 -1.453001 -0.369145 5 6 0 2.241537 -0.666707 0.448150 6 6 0 2.241488 0.666837 0.448148 7 1 0 -0.152626 1.265891 -2.042666 8 1 0 -0.152535 -1.265946 -2.042660 9 1 0 2.938570 -1.268021 1.037291 10 1 0 2.938478 1.268204 1.037286 11 8 0 1.129657 -2.647494 -0.231789 12 8 0 1.129462 2.647540 -0.231797 13 6 0 -1.352640 -0.000036 1.627295 14 6 0 -1.888782 -1.182360 0.845907 15 6 0 -2.634031 -0.737721 -0.192383 16 6 0 -2.634047 0.737617 -0.192384 17 6 0 -1.888808 1.182274 0.845905 18 1 0 -1.733477 -0.000040 2.667093 19 1 0 -0.251712 -0.000024 1.694784 20 1 0 -1.673362 -2.193560 1.135617 21 1 0 -3.163244 -1.318755 -0.925224 22 1 0 -3.163274 1.318638 -0.925226 23 1 0 -1.673410 2.193480 1.135612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497298 0.000000 3 C 2.473860 1.334483 0.000000 4 C 2.906057 2.473860 1.497298 0.000000 5 C 2.475424 2.870327 2.541492 1.500789 0.000000 6 C 1.500789 2.541492 2.870327 2.475424 1.333544 7 H 2.197039 1.093248 2.138664 3.490651 3.958676 8 H 3.490651 2.138664 1.093248 2.197039 3.506395 9 H 3.493558 3.957192 3.503544 2.198758 1.092941 10 H 2.198758 3.503544 3.957192 3.493558 2.139320 11 O 4.104873 3.564992 2.375507 1.209260 2.371099 12 O 1.209260 2.375507 3.564991 4.104872 3.561358 13 C 3.593794 3.546430 3.546439 3.593817 3.840956 14 C 4.281028 3.704641 3.250985 3.384626 4.181345 15 C 4.470190 3.581585 3.295315 3.961760 4.917976 16 C 3.961701 3.295284 3.581602 4.470218 5.114072 17 C 3.384564 3.250958 3.704646 4.281037 4.542763 18 H 4.503579 4.623286 4.623295 4.503602 4.600966 19 H 2.941432 3.198287 3.198286 2.941432 2.866157 20 H 4.915077 4.345695 3.609810 3.377752 4.257971 21 H 5.248241 4.144436 3.695537 4.458707 5.614533 22 H 4.458635 3.695500 4.144451 5.248265 5.919437 23 H 3.377673 3.609779 4.345690 4.915066 4.896946 6 7 8 9 10 6 C 0.000000 7 H 3.506395 0.000000 8 H 3.958677 2.531837 0.000000 9 H 2.139320 5.046022 4.363603 0.000000 10 H 1.092941 4.363603 5.046022 2.536225 0.000000 11 O 3.561358 4.498679 2.613799 2.604933 4.496118 12 O 2.371099 2.613800 4.498679 4.496118 2.604933 13 C 3.840946 4.063400 4.063416 4.513355 4.513340 14 C 4.542783 4.165576 3.371254 4.831904 5.417040 15 C 5.114074 3.687191 3.140122 5.731248 6.048857 16 C 4.917940 3.140074 3.687233 6.048864 5.731199 17 C 4.181296 3.371225 4.165601 5.417025 4.831842 18 H 4.600955 5.126743 5.126760 5.108038 5.108020 19 H 2.866157 3.947263 3.947262 3.495428 3.495428 20 H 4.896992 4.937805 3.643463 4.704913 5.767369 21 H 5.919448 4.122243 3.211825 6.409850 6.911933 22 H 5.614486 3.211767 4.122290 6.911930 6.409787 23 H 4.257896 3.643440 4.937823 5.767323 4.704818 11 12 13 14 15 11 O 0.000000 12 O 5.295034 0.000000 13 C 4.077625 4.077586 0.000000 14 C 3.524063 4.993934 1.515225 0.000000 15 C 4.220679 5.062156 2.344647 1.353198 0.000000 16 C 5.062213 4.220588 2.344647 2.306465 1.475338 17 C 4.993965 3.523975 1.515225 2.364635 2.306465 18 H 4.859019 4.858977 1.107346 2.176860 3.087357 19 H 3.553725 3.553723 1.102994 2.190549 3.127465 20 H 3.151630 5.758636 2.270717 1.073714 2.192244 21 H 4.547022 5.885547 3.395977 2.186267 1.074581 22 H 5.885602 4.546911 3.395977 3.319071 2.246279 23 H 5.758646 3.151519 2.270717 3.395086 3.358318 16 17 18 19 20 16 C 0.000000 17 C 1.353198 0.000000 18 H 3.087357 2.176860 0.000000 19 H 3.127465 2.190550 1.772290 0.000000 20 H 3.358318 3.395086 2.675923 2.673079 0.000000 21 H 2.246279 3.319071 4.085093 4.132857 2.689256 22 H 1.074581 2.186267 4.085093 4.132858 4.336179 23 H 2.192244 1.073715 2.675924 2.673080 4.387040 21 22 23 21 H 0.000000 22 H 2.637393 0.000000 23 H 4.336179 2.689256 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): 1.0472680 0.7735826 0.5641630 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 419.3653218326 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000328 0.000000 0.000414 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 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) = 0.605535695536E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.00D-01 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=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.88D-08 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.11D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135905 -0.000015318 -0.000127504 2 6 0.000354431 0.000015778 -0.000289413 3 6 0.000354434 -0.000015753 -0.000289415 4 6 0.000135889 0.000015330 -0.000127498 5 6 -0.000087390 -0.000014176 0.000110254 6 6 -0.000087392 0.000014168 0.000110255 7 1 0.000055772 -0.000006300 -0.000022636 8 1 0.000055772 0.000006305 -0.000022635 9 1 -0.000034890 0.000006981 0.000011569 10 1 -0.000034889 -0.000006983 0.000011569 11 8 0.000169083 0.000001665 -0.000249261 12 8 0.000169134 -0.000001647 -0.000249296 13 6 -0.000349550 -0.000000012 0.000289735 14 6 -0.000270631 0.000008216 0.000220521 15 6 -0.000090502 -0.000004697 0.000142658 16 6 -0.000090523 0.000004683 0.000142677 17 6 -0.000270670 -0.000008234 0.000220542 18 1 -0.000034485 -0.000000003 0.000017977 19 1 -0.000034460 0.000000000 0.000035357 20 1 -0.000027750 0.000002076 0.000021428 21 1 0.000005236 0.000002918 0.000010843 22 1 0.000005232 -0.000002918 0.000010843 23 1 -0.000027756 -0.000002080 0.000021430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354434 RMS 0.000133768 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 = 0.000000094 at pt 79 Maximum DWI gradient std dev = 0.021335565 at pt 192 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31042 NET REACTION COORDINATE UP TO THIS POINT = 8.69612 # 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 1.263721 1.453124 -0.374301 2 6 0 0.462768 0.667207 -1.365683 3 6 0 0.462816 -0.667214 -1.365680 4 6 0 1.263827 -1.453069 -0.374295 5 6 0 2.237570 -0.666702 0.453794 6 6 0 2.237522 0.666831 0.453791 7 1 0 -0.132483 1.265955 -2.060205 8 1 0 -0.132392 -1.266008 -2.060200 9 1 0 2.928110 -1.268001 1.050586 10 1 0 2.928018 1.268183 1.050581 11 8 0 1.135309 -2.647964 -0.240193 12 8 0 1.135115 2.648010 -0.240202 13 6 0 -1.366403 -0.000037 1.639365 14 6 0 -1.898982 -1.182363 0.855568 15 6 0 -2.637923 -0.737729 -0.187174 16 6 0 -2.637941 0.737625 -0.187175 17 6 0 -1.899010 1.182277 0.855567 18 1 0 -1.751021 -0.000041 2.677675 19 1 0 -0.265578 -0.000024 1.710358 20 1 0 -1.685865 -2.193527 1.146938 21 1 0 -3.162880 -1.318741 -0.923080 22 1 0 -3.162910 1.318624 -0.923081 23 1 0 -1.685916 2.193446 1.146935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497341 0.000000 3 C 2.473886 1.334420 0.000000 4 C 2.906193 2.473886 1.497341 0.000000 5 C 2.475436 2.870493 2.541700 1.500760 0.000000 6 C 1.500760 2.541700 2.870494 2.475436 1.333533 7 H 2.196973 1.093245 2.138665 3.490711 3.958852 8 H 3.490711 2.138665 1.093245 2.196973 3.506573 9 H 3.493568 3.957436 3.503850 2.198721 1.092962 10 H 2.198721 3.503850 3.957436 3.493568 2.139311 11 O 4.105289 3.565024 2.375361 1.209246 2.371075 12 O 1.209246 2.375361 3.565024 4.105289 3.561510 13 C 3.617193 3.580697 3.580707 3.617215 3.852096 14 C 4.296634 3.732657 3.282897 3.404293 4.187887 15 C 4.478581 3.602362 3.317896 3.971194 4.917959 16 C 3.971136 3.317866 3.602379 4.478610 5.114057 17 C 3.404233 3.282871 3.732663 4.296644 4.548785 18 H 4.529340 4.657771 4.657780 4.529363 4.615078 19 H 2.965838 3.230745 3.230744 2.965839 2.879091 20 H 4.930750 4.371920 3.641389 3.400458 4.266731 21 H 5.251589 4.157548 3.710263 4.462616 5.611221 22 H 4.462546 3.710227 4.157564 5.251614 5.916291 23 H 3.400382 3.641360 4.371917 4.930741 4.904553 6 7 8 9 10 6 C 0.000000 7 H 3.506573 0.000000 8 H 3.958852 2.531963 0.000000 9 H 2.139311 5.046304 4.363904 0.000000 10 H 1.092962 4.363904 5.046304 2.536184 0.000000 11 O 3.561510 4.498723 2.613291 2.604716 4.496233 12 O 2.371075 2.613292 4.498723 4.496233 2.604716 13 C 3.852087 4.100258 4.100274 4.516330 4.516315 14 C 4.548803 4.197204 3.410211 4.831789 5.416930 15 C 5.114059 3.714866 3.172537 5.726602 6.044454 16 C 4.917925 3.172490 3.714908 6.044461 5.726554 17 C 4.187840 3.410183 4.197229 5.416916 4.831729 18 H 4.615068 5.164293 5.164310 5.113649 5.113632 19 H 2.879091 3.979643 3.979643 3.498958 3.498958 20 H 4.904597 4.966567 3.682296 4.706872 5.768937 21 H 5.916300 4.142102 3.237233 6.402975 6.905545 22 H 5.611175 3.237177 4.142150 6.905543 6.402913 23 H 4.266658 3.682275 4.966586 5.768894 4.706781 11 12 13 14 15 11 O 0.000000 12 O 5.295975 0.000000 13 C 4.099125 4.099088 0.000000 14 C 3.543389 5.007816 1.515214 0.000000 15 C 4.229550 5.069701 2.344611 1.353161 0.000000 16 C 5.069757 4.229461 2.344611 2.306453 1.475354 17 C 5.007847 3.543304 1.515214 2.364640 2.306453 18 H 4.884297 4.884257 1.107257 2.177120 3.088388 19 H 3.574734 3.574732 1.103112 2.190114 3.126157 20 H 3.176424 5.772571 2.270670 1.073671 2.192172 21 H 4.550560 5.888480 3.395944 2.186235 1.074575 22 H 5.888535 4.550453 3.395944 3.319042 2.246276 23 H 5.772581 3.176318 2.270670 3.395053 3.358267 16 17 18 19 20 16 C 0.000000 17 C 1.353161 0.000000 18 H 3.088388 2.177120 0.000000 19 H 3.126157 2.190115 1.772638 0.000000 20 H 3.358267 3.395052 2.675591 2.673222 0.000000 21 H 2.246276 3.319042 4.086289 4.131388 2.689200 22 H 1.074575 2.186235 4.086289 4.131388 4.336110 23 H 2.192172 1.073671 2.675591 2.673222 4.386974 21 22 23 21 H 0.000000 22 H 2.637365 0.000000 23 H 4.336110 2.689200 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): 1.0436597 0.7679566 0.5621020 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 418.8345914487 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000361 0.000000 0.000472 Rot= 1.000000 0.000000 0.000146 0.000000 Ang= -0.02 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) = 0.596226503609E-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=1.01D-01 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=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.73D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.10D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108306 -0.000010962 -0.000095275 2 6 0.000270301 0.000012844 -0.000217948 3 6 0.000270301 -0.000012824 -0.000217947 4 6 0.000108290 0.000010973 -0.000095271 5 6 -0.000111776 -0.000020146 0.000107851 6 6 -0.000111775 0.000020138 0.000107848 7 1 0.000044386 -0.000005947 -0.000014544 8 1 0.000044385 0.000005951 -0.000014544 9 1 -0.000039896 0.000009073 0.000006167 10 1 -0.000039894 -0.000009076 0.000006166 11 8 0.000164548 -0.000003141 -0.000237046 12 8 0.000164587 0.000003156 -0.000237071 13 6 -0.000263817 -0.000000009 0.000227642 14 6 -0.000201133 0.000007972 0.000171479 15 6 -0.000060768 -0.000004412 0.000118541 16 6 -0.000060784 0.000004401 0.000118555 17 6 -0.000201164 -0.000007987 0.000171494 18 1 -0.000026169 -0.000000002 0.000012758 19 1 -0.000027392 0.000000000 0.000028348 20 1 -0.000020550 0.000001798 0.000016407 21 1 0.000005287 0.000002686 0.000009990 22 1 0.000005283 -0.000002686 0.000009990 23 1 -0.000020555 -0.000001801 0.000016408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270301 RMS 0.000108192 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 = 0.000000075 at pt 95 Maximum DWI gradient std dev = 0.029050220 at pt 289 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31031 NET REACTION COORDINATE UP TO THIS POINT = 9.00643 # 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 1.268430 1.453336 -0.379424 2 6 0 0.475527 0.667179 -1.377109 3 6 0 0.475574 -0.667185 -1.377106 4 6 0 1.268535 -1.453280 -0.379418 5 6 0 2.231631 -0.666697 0.460779 6 6 0 2.231583 0.666826 0.460776 7 1 0 -0.113581 1.265967 -2.076825 8 1 0 -0.113490 -1.266018 -2.076819 9 1 0 2.914793 -1.267936 1.066119 10 1 0 2.914701 1.268116 1.066114 11 8 0 1.141992 -2.648911 -0.250079 12 8 0 1.141799 2.648957 -0.250089 13 6 0 -1.379139 -0.000037 1.651184 14 6 0 -1.908175 -1.182363 0.865011 15 6 0 -2.641144 -0.737735 -0.181901 16 6 0 -2.641162 0.737630 -0.181901 17 6 0 -1.908204 1.182276 0.865011 18 1 0 -1.767671 -0.000042 2.687958 19 1 0 -0.278464 -0.000024 1.725916 20 1 0 -1.697214 -2.193495 1.157905 21 1 0 -3.162036 -1.318730 -0.920699 22 1 0 -3.162068 1.318612 -0.920699 23 1 0 -1.697268 2.193413 1.157905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497369 0.000000 3 C 2.473985 1.334365 0.000000 4 C 2.906616 2.473985 1.497369 0.000000 5 C 2.475527 2.870708 2.541959 1.500732 0.000000 6 C 1.500732 2.541959 2.870708 2.475527 1.333523 7 H 2.196869 1.093250 2.138641 3.490808 3.959122 8 H 3.490808 2.138641 1.093250 2.196869 3.506877 9 H 3.493626 3.957784 3.504289 2.198657 1.092994 10 H 2.198657 3.504289 3.957785 3.493626 2.139280 11 O 4.106232 3.565225 2.375192 1.209245 2.371034 12 O 1.209245 2.375192 3.565224 4.106232 3.561830 13 C 3.639407 3.613243 3.613252 3.639428 3.859943 14 C 4.311189 3.758982 3.312818 3.422497 4.191338 15 C 4.486042 3.621594 3.338776 3.979524 4.915488 16 C 3.979467 3.338747 3.621611 4.486071 5.111681 17 C 3.422440 3.312794 3.758989 4.311199 4.551960 18 H 4.554014 4.690617 4.690626 4.554036 4.625924 19 H 2.989580 3.262273 3.262273 2.989580 2.888875 20 H 4.945483 4.396653 3.671092 3.421542 4.272344 21 H 5.254175 4.169413 3.723577 4.465540 5.605825 22 H 4.465472 3.723542 4.169429 5.254200 5.911169 23 H 3.421470 3.671065 4.396652 4.945475 4.909426 6 7 8 9 10 6 C 0.000000 7 H 3.506877 0.000000 8 H 3.959122 2.531984 0.000000 9 H 2.139280 5.046762 4.364466 0.000000 10 H 1.092994 4.364466 5.046762 2.536052 0.000000 11 O 3.561830 4.498858 2.612586 2.604284 4.496439 12 O 2.371034 2.612587 4.498858 4.496439 2.604284 13 C 3.859934 4.135511 4.135527 4.515277 4.515262 14 C 4.551978 4.227208 3.447065 4.827918 5.413449 15 C 5.111682 3.740873 3.202941 5.719013 6.037251 16 C 4.915454 3.202895 3.740915 6.037258 5.718966 17 C 4.191292 3.447039 4.227234 5.413436 4.827860 18 H 4.625914 5.200187 5.200203 5.115015 5.114998 19 H 2.888875 4.011328 4.011328 3.498546 3.498546 20 H 4.909468 4.993921 3.719118 4.704859 5.767230 21 H 5.911178 4.160572 3.260831 6.393581 6.896806 22 H 5.605780 3.260778 4.160619 6.896805 6.393520 23 H 4.272274 3.719099 4.993942 5.767189 4.704770 11 12 13 14 15 11 O 0.000000 12 O 5.297868 0.000000 13 C 4.121581 4.121546 0.000000 14 C 3.563384 5.022431 1.515203 0.000000 15 C 4.239027 5.077893 2.344580 1.353131 0.000000 16 C 5.077948 4.238941 2.344580 2.306441 1.475366 17 C 5.022461 3.563302 1.515203 2.364640 2.306441 18 H 4.910672 4.910634 1.107184 2.177329 3.089213 19 H 3.597061 3.597060 1.103210 2.189759 3.125099 20 H 3.201704 5.787209 2.270629 1.073629 2.192104 21 H 4.554532 5.891965 3.395917 2.186212 1.074572 22 H 5.892020 4.554428 3.395917 3.319019 2.246274 23 H 5.787220 3.201604 2.270629 3.395017 3.358216 16 17 18 19 20 16 C 0.000000 17 C 1.353131 0.000000 18 H 3.089213 2.177329 0.000000 19 H 3.125099 2.189759 1.772925 0.000000 20 H 3.358216 3.395016 2.675306 2.673351 0.000000 21 H 2.246274 3.319019 4.087248 4.130199 2.689147 22 H 1.074572 2.186212 4.087248 4.130199 4.336045 23 H 2.192104 1.073629 2.675307 2.673352 4.386909 21 22 23 21 H 0.000000 22 H 2.637342 0.000000 23 H 4.336045 2.689147 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): 1.0398829 0.7628824 0.5602539 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 418.3424888502 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000392 0.000000 0.000531 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 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) = 0.588750700416E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.02D-01 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=3.90D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.58D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.61D-08 Max=9.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.09D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.25D-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 0.000087918 -0.000002958 -0.000065541 2 6 0.000203617 0.000010011 -0.000162465 3 6 0.000203617 -0.000009994 -0.000162465 4 6 0.000087907 0.000002971 -0.000065539 5 6 -0.000131512 -0.000028135 0.000101668 6 6 -0.000131510 0.000028127 0.000101663 7 1 0.000034937 -0.000005368 -0.000008835 8 1 0.000034936 0.000005371 -0.000008835 9 1 -0.000045476 0.000011607 -0.000000350 10 1 -0.000045474 -0.000011610 -0.000000350 11 8 0.000157876 0.000003171 -0.000221450 12 8 0.000157910 -0.000003161 -0.000221471 13 6 -0.000194682 -0.000000008 0.000178427 14 6 -0.000145177 0.000007576 0.000133007 15 6 -0.000035025 -0.000004109 0.000097632 16 6 -0.000035037 0.000004100 0.000097642 17 6 -0.000145202 -0.000007587 0.000133018 18 1 -0.000019389 -0.000000002 0.000008758 19 1 -0.000021518 0.000000000 0.000022429 20 1 -0.000014844 0.000001553 0.000012548 21 1 0.000005490 0.000002444 0.000008981 22 1 0.000005487 -0.000002443 0.000008981 23 1 -0.000014848 -0.000001556 0.000012549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221471 RMS 0.000088728 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 = 0.000000058 at pt 125 Maximum DWI gradient std dev = 0.041183994 at pt 290 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31021 NET REACTION COORDINATE UP TO THIS POINT = 9.31664 # 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 1.272447 1.453681 -0.384445 2 6 0 0.487065 0.667155 -1.387793 3 6 0 0.487113 -0.667160 -1.387790 4 6 0 1.272552 -1.453625 -0.384439 5 6 0 2.223504 -0.666693 0.469106 6 6 0 2.223456 0.666821 0.469103 7 1 0 -0.096242 1.265927 -2.092386 8 1 0 -0.096152 -1.265977 -2.092380 9 1 0 2.898382 -1.267828 1.083841 10 1 0 2.898291 1.268008 1.083836 11 8 0 1.149594 -2.650300 -0.261330 12 8 0 1.149402 2.650347 -0.261341 13 6 0 -1.390508 -0.000037 1.662612 14 6 0 -1.916056 -1.182362 0.874123 15 6 0 -2.643391 -0.737740 -0.176684 16 6 0 -2.643410 0.737634 -0.176684 17 6 0 -1.916087 1.182274 0.874124 18 1 0 -1.783009 -0.000043 2.697826 19 1 0 -0.290021 -0.000023 1.741228 20 1 0 -1.707113 -2.193464 1.168417 21 1 0 -3.160423 -1.318721 -0.918198 22 1 0 -3.160457 1.318602 -0.918197 23 1 0 -1.707170 2.193382 1.168418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497382 0.000000 3 C 2.474150 1.334316 0.000000 4 C 2.907305 2.474150 1.497382 0.000000 5 C 2.475691 2.870967 2.542267 1.500704 0.000000 6 C 1.500704 2.542267 2.870967 2.475691 1.333514 7 H 2.196730 1.093264 2.138594 3.490937 3.959481 8 H 3.490937 2.138594 1.093264 2.196730 3.507301 9 H 3.493729 3.958231 3.504851 2.198566 1.093034 10 H 2.198566 3.504851 3.958231 3.493729 2.139228 11 O 4.107664 3.565582 2.375002 1.209258 2.370974 12 O 1.209258 2.375002 3.565582 4.107664 3.562303 13 C 3.659927 3.643543 3.643552 3.659948 3.863932 14 C 4.324265 3.783117 3.340196 3.438718 4.191171 15 C 4.492135 3.638719 3.357353 3.986259 4.910068 16 C 3.986205 3.357325 3.638736 4.492164 5.106470 17 C 3.438663 3.340173 3.783125 4.324275 4.551806 18 H 4.577065 4.721301 4.721309 4.577085 4.632900 19 H 3.012150 3.292380 3.292380 3.012150 2.894918 20 H 4.958914 4.419477 3.698436 3.440513 4.274321 21 H 5.255610 4.179521 3.734912 4.467030 5.597895 22 H 4.466965 3.734879 4.179538 5.255635 5.903647 23 H 3.440444 3.698412 4.419477 4.958907 4.911136 6 7 8 9 10 6 C 0.000000 7 H 3.507301 0.000000 8 H 3.959481 2.531904 0.000000 9 H 2.139228 5.047387 4.365274 0.000000 10 H 1.093034 4.365274 5.047387 2.535836 0.000000 11 O 3.562303 4.499078 2.611699 2.603646 4.496726 12 O 2.370974 2.611700 4.499078 4.496726 2.603646 13 C 3.863923 4.168669 4.168684 4.509639 4.509624 14 C 4.551822 4.255117 3.481262 4.819762 5.406129 15 C 5.106470 3.764646 3.230689 5.707992 6.026788 16 C 4.910035 3.230646 3.764688 6.026796 5.707947 17 C 4.191128 3.481237 4.255143 5.406116 4.819705 18 H 4.632891 5.233927 5.233942 5.111521 5.111505 19 H 2.894918 4.041878 4.041878 3.493623 3.493623 20 H 4.911176 5.019475 3.753428 4.698355 5.761830 21 H 5.903654 4.177119 3.281957 6.381212 6.885297 22 H 5.597851 3.281905 4.177167 6.885296 6.381153 23 H 4.274254 3.753412 5.019496 5.761791 4.698269 11 12 13 14 15 11 O 0.000000 12 O 5.300647 0.000000 13 C 4.144582 4.144548 0.000000 14 C 3.583616 5.037457 1.515193 0.000000 15 C 4.248739 5.086412 2.344554 1.353108 0.000000 16 C 5.086466 4.248655 2.344554 2.306431 1.475373 17 C 5.037487 3.583538 1.515193 2.364636 2.306431 18 H 4.937674 4.937639 1.107125 2.177492 3.089865 19 H 3.620317 3.620316 1.103291 2.189472 3.124254 20 H 3.227019 5.802275 2.270592 1.073589 2.192042 21 H 4.558598 5.895724 3.395896 2.186197 1.074571 22 H 5.895777 4.558496 3.395896 3.319001 2.246273 23 H 5.802286 3.226923 2.270592 3.394980 3.358167 16 17 18 19 20 16 C 0.000000 17 C 1.353108 0.000000 18 H 3.089865 2.177492 0.000000 19 H 3.124254 2.189472 1.773159 0.000000 20 H 3.358167 3.394980 2.675060 2.673471 0.000000 21 H 2.246272 3.319001 4.088008 4.129251 2.689098 22 H 1.074571 2.186197 4.088008 4.129251 4.335986 23 H 2.192042 1.073589 2.675061 2.673471 4.386846 21 22 23 21 H 0.000000 22 H 2.637323 0.000000 23 H 4.335986 2.689097 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): 1.0359697 0.7585187 0.5587113 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 417.9025145278 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000414 0.000000 0.000584 Rot= 1.000000 0.000000 0.000155 0.000000 Ang= -0.02 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) = 0.582664543816E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.02D-01 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=3.90D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.07D-07 Max=3.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.52D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=2.17D-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 0.000073356 0.000009033 -0.000038536 2 6 0.000152824 0.000007664 -0.000120868 3 6 0.000152822 -0.000007651 -0.000120867 4 6 0.000073346 -0.000009018 -0.000038534 5 6 -0.000146251 -0.000037552 0.000091994 6 6 -0.000146251 0.000037544 0.000091990 7 1 0.000027399 -0.000004658 -0.000005109 8 1 0.000027398 0.000004660 -0.000005108 9 1 -0.000051073 0.000014359 -0.000007635 10 1 -0.000051071 -0.000014362 -0.000007634 11 8 0.000148951 0.000020158 -0.000202922 12 8 0.000148981 -0.000020152 -0.000202939 13 6 -0.000140807 -0.000000007 0.000140588 14 6 -0.000101303 0.000007096 0.000103544 15 6 -0.000013371 -0.000003794 0.000079935 16 6 -0.000013381 0.000003787 0.000079944 17 6 -0.000101322 -0.000007104 0.000103551 18 1 -0.000014101 -0.000000001 0.000005790 19 1 -0.000016825 0.000000000 0.000017686 20 1 -0.000010444 0.000001348 0.000009652 21 1 0.000005787 0.000002207 0.000007914 22 1 0.000005784 -0.000002206 0.000007913 23 1 -0.000010447 -0.000001350 0.000009652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202939 RMS 0.000074565 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 = 0.000000044 at pt 161 Maximum DWI gradient std dev = 0.059302144 at pt 385 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31016 NET REACTION COORDINATE UP TO THIS POINT = 9.62680 # 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 1.275617 1.454128 -0.389295 2 6 0 0.497247 0.667135 -1.397729 3 6 0 0.497294 -0.667138 -1.397726 4 6 0 1.275721 -1.454071 -0.389289 5 6 0 2.213163 -0.666689 0.478614 6 6 0 2.213116 0.666817 0.478611 7 1 0 -0.080595 1.265847 -2.106892 8 1 0 -0.080505 -1.265896 -2.106886 9 1 0 2.878917 -1.267690 1.103428 10 1 0 2.878826 1.267868 1.103422 11 8 0 1.157840 -2.652024 -0.273637 12 8 0 1.157651 2.652072 -0.273649 13 6 0 -1.400273 -0.000038 1.673556 14 6 0 -1.922393 -1.182359 0.882809 15 6 0 -2.644390 -0.737743 -0.171653 16 6 0 -2.644410 0.737636 -0.171652 17 6 0 -1.922425 1.182271 0.882811 18 1 0 -1.796776 -0.000044 2.707193 19 1 0 -0.300010 -0.000023 1.756161 20 1 0 -1.715345 -2.193435 1.178397 21 1 0 -3.157743 -1.318715 -0.915728 22 1 0 -3.157778 1.318595 -0.915726 23 1 0 -1.715404 2.193352 1.178399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497384 0.000000 3 C 2.474366 1.334273 0.000000 4 C 2.908199 2.474366 1.497384 0.000000 5 C 2.475909 2.871258 2.542609 1.500674 0.000000 6 C 1.500674 2.542609 2.871258 2.475909 1.333506 7 H 2.196566 1.093284 2.138529 3.491091 3.959908 8 H 3.491091 2.138529 1.093284 2.196566 3.507816 9 H 3.493863 3.958748 3.505504 2.198449 1.093079 10 H 2.198449 3.505504 3.958748 3.493863 2.139159 11 O 4.109468 3.566060 2.374798 1.209282 2.370895 12 O 1.209282 2.374799 3.566060 4.109468 3.562890 13 C 3.678361 3.671307 3.671316 3.678381 3.863837 14 C 4.335503 3.804752 3.364696 3.452535 4.187137 15 C 4.496456 3.653331 3.373191 3.990960 4.901400 16 C 3.990907 3.373165 3.653348 4.496484 5.098136 17 C 3.452482 3.364675 3.804761 4.335513 4.548090 18 H 4.598092 4.749532 4.749540 4.598112 4.635795 19 H 3.033173 3.320804 3.320804 3.033173 2.897000 20 H 4.970737 4.440141 3.723139 3.456989 4.272450 21 H 5.255518 4.187466 3.743818 4.466662 5.587125 22 H 4.466598 3.743787 4.187484 5.255543 5.893433 23 H 3.456925 3.723117 4.440142 4.970731 4.909499 6 7 8 9 10 6 C 0.000000 7 H 3.507816 0.000000 8 H 3.959908 2.531743 0.000000 9 H 2.139159 5.048136 4.366268 0.000000 10 H 1.093079 4.366268 5.048136 2.535557 0.000000 11 O 3.562890 4.499363 2.610680 2.602843 4.497069 12 O 2.370895 2.610680 4.499363 4.497069 2.602843 13 C 3.863828 4.199500 4.199515 4.499272 4.499258 14 C 4.548105 4.280683 3.512521 4.807133 5.394811 15 C 5.098136 3.785837 3.255392 5.693293 6.012836 16 C 4.901368 3.255350 3.785878 6.012844 5.693250 17 C 4.187095 3.512498 4.280709 5.394799 4.807079 18 H 4.635786 5.265280 5.265294 5.103047 5.103032 19 H 2.897000 4.071087 4.071086 3.484051 3.484051 20 H 4.909536 5.043031 3.784985 4.687203 5.752621 21 H 5.893441 4.191380 3.300157 6.365599 6.870774 22 H 5.587083 3.300108 4.191428 6.870774 6.365542 23 H 4.272386 3.784970 5.043053 5.752583 4.687120 11 12 13 14 15 11 O 0.000000 12 O 5.304096 0.000000 13 C 4.167558 4.167526 0.000000 14 C 3.603487 5.052418 1.515181 0.000000 15 C 4.258148 5.094778 2.344532 1.353091 0.000000 16 C 5.094831 4.258067 2.344532 2.306421 1.475379 17 C 5.052447 3.603413 1.515181 2.364630 2.306421 18 H 4.964686 4.964653 1.107077 2.177619 3.090372 19 H 3.643969 3.643969 1.103360 2.189244 3.123590 20 H 3.251754 5.817343 2.270560 1.073552 2.191985 21 H 4.562264 5.899325 3.395880 2.186188 1.074573 22 H 5.899378 4.562165 3.395880 3.318988 2.246272 23 H 5.817354 3.251663 2.270560 3.394943 3.358120 16 17 18 19 20 16 C 0.000000 17 C 1.353091 0.000000 18 H 3.090372 2.177619 0.000000 19 H 3.123590 2.189244 1.773350 0.000000 20 H 3.358120 3.394943 2.674848 2.673582 0.000000 21 H 2.246272 3.318988 4.088604 4.128508 2.689053 22 H 1.074573 2.186188 4.088604 4.128508 4.335934 23 H 2.191985 1.073552 2.674848 2.673582 4.386786 21 22 23 21 H 0.000000 22 H 2.637310 0.000000 23 H 4.335934 2.689053 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): 1.0319795 0.7549832 0.5575545 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 417.5256158410 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000423 0.000000 0.000623 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 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) = 0.577610322654E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.02D-01 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=3.91D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.56D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=3.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.46D-08 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.08D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.13D-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 0.000062875 0.000022930 -0.000015322 2 6 0.000115792 0.000006068 -0.000090835 3 6 0.000115789 -0.000006057 -0.000090833 4 6 0.000062868 -0.000022916 -0.000015321 5 6 -0.000155583 -0.000047000 0.000079762 6 6 -0.000155586 0.000046992 0.000079759 7 1 0.000021736 -0.000003972 -0.000002778 8 1 0.000021735 0.000003974 -0.000002778 9 1 -0.000055850 0.000016952 -0.000014975 10 1 -0.000055847 -0.000016954 -0.000014974 11 8 0.000137489 0.000043571 -0.000182105 12 8 0.000137516 -0.000043567 -0.000182118 13 6 -0.000100405 -0.000000005 0.000112350 14 6 -0.000067931 0.000006662 0.000081394 15 6 0.000004403 -0.000003515 0.000065405 16 6 0.000004395 0.000003511 0.000065412 17 6 -0.000067945 -0.000006669 0.000081398 18 1 -0.000010143 -0.000000001 0.000003594 19 1 -0.000013319 0.000000000 0.000014095 20 1 -0.000007163 0.000001196 0.000007520 21 1 0.000006170 0.000002009 0.000006916 22 1 0.000006169 -0.000002008 0.000006915 23 1 -0.000007166 -0.000001198 0.000007521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182118 RMS 0.000064757 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 = 0.000000036 at pt 191 Maximum DWI gradient std dev = 0.083284984 at pt 575 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31019 NET REACTION COORDINATE UP TO THIS POINT = 9.93699 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001494 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 1.105266 1.465330 -0.242419 2 6 0 0.010118 0.705762 -0.900821 3 6 0 0.010173 -0.705802 -0.900822 4 6 0 1.105380 -1.465279 -0.242426 5 6 0 2.200179 -0.666509 0.404405 6 6 0 2.200128 0.666644 0.404406 7 1 0 -0.485058 1.243020 -1.715038 8 1 0 -0.484982 -1.243102 -1.715022 9 1 0 2.990278 -1.264735 0.865204 10 1 0 2.990182 1.264930 0.865205 11 8 0 1.130697 -2.679503 -0.214026 12 8 0 1.130470 2.679555 -0.214006 13 6 0 -1.080891 -0.000031 1.414840 14 6 0 -1.474996 -1.154743 0.506865 15 6 0 -2.568803 -0.699192 -0.281404 16 6 0 -2.568785 0.699102 -0.281433 17 6 0 -1.474957 1.154655 0.506812 18 1 0 -1.692927 -0.000002 2.341746 19 1 0 -0.034875 -0.000041 1.752786 20 1 0 -1.258642 -2.183926 0.748560 21 1 0 -3.220955 -1.331707 -0.859286 22 1 0 -3.220923 1.331614 -0.859333 23 1 0 -1.258589 2.183844 0.748478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486535 0.000000 3 C 2.519233 1.411564 0.000000 4 C 2.930609 2.519227 1.486529 0.000000 5 C 2.482328 2.895360 2.549762 1.501668 0.000000 6 C 1.501667 2.549763 2.895364 2.482330 1.333153 7 H 2.178798 1.093981 2.169357 3.468856 3.917759 8 H 3.468869 2.169359 1.093980 2.178796 3.469080 9 H 3.497621 3.985355 3.508886 2.195428 1.092917 10 H 2.195427 3.508889 3.985360 3.497623 2.137030 11 O 4.145008 3.631446 2.371235 1.214820 2.361862 12 O 1.214819 2.371236 3.631449 4.145007 3.566910 13 C 3.110157 2.655321 2.655338 3.110187 3.497226 14 C 3.752860 2.765614 2.094960 2.704850 3.708879 15 C 4.264441 3.001401 2.652327 3.753403 4.818152 16 C 3.753302 2.652249 3.001403 4.264453 5.007822 17 C 2.704703 2.094847 2.765564 3.752806 4.102895 18 H 4.081053 3.729974 3.730007 4.081116 4.399295 19 H 2.725451 2.746237 2.746227 2.725432 2.694027 20 H 4.459504 3.560970 2.552489 2.662163 3.792683 21 H 5.188461 3.820057 3.291454 4.372131 5.606076 22 H 4.371999 3.291358 3.820048 5.188457 5.914209 23 H 2.661944 2.552357 3.560898 4.459410 4.495105 6 7 8 9 10 6 C 0.000000 7 H 3.469074 0.000000 8 H 3.917770 2.486122 0.000000 9 H 2.137030 5.002444 4.328449 0.000000 10 H 1.092917 4.328445 5.002456 2.529665 0.000000 11 O 3.566909 4.499987 2.631853 2.573781 4.492324 12 O 2.361866 2.631855 4.499997 4.492327 2.573789 13 C 3.497216 3.419990 3.419995 4.298371 4.298356 14 C 4.102985 3.415567 2.434074 4.480980 5.091271 15 C 5.007849 3.188963 2.587162 5.704203 6.006231 16 C 4.818086 2.587081 3.188976 6.006214 5.704126 17 C 3.708759 2.433994 3.415529 5.091190 4.480856 18 H 4.399271 4.411525 4.411553 5.070714 5.070674 19 H 2.694038 3.711290 3.711265 3.396881 3.396900 20 H 4.495252 4.290887 2.748260 4.348775 5.473639 21 H 5.914259 3.853137 2.868045 6.446531 6.949433 22 H 5.605980 2.867933 3.853147 6.949394 6.446418 23 H 3.792493 2.748165 4.290834 5.473499 4.348572 11 12 13 14 15 11 O 0.000000 12 O 5.359057 0.000000 13 C 3.837172 3.837113 0.000000 14 C 3.103903 4.691476 1.520886 0.000000 15 C 4.196722 5.010498 2.362192 1.423134 0.000000 16 C 5.010556 4.196573 2.362193 2.292276 1.398294 17 C 4.691460 3.103731 1.520888 2.309397 2.292277 18 H 4.656667 4.656550 1.110740 2.178924 2.852533 19 H 3.522275 3.522291 1.099253 2.227017 3.323783 20 H 2.623186 5.503438 2.290179 1.079094 2.231991 21 H 4.601063 5.953277 3.394831 2.223973 1.076719 22 H 5.953325 4.600871 3.394831 3.331175 2.209849 23 H 5.503384 2.622919 2.290180 3.354306 3.330047 16 17 18 19 20 16 C 0.000000 17 C 1.423137 0.000000 18 H 2.852533 2.178928 0.000000 19 H 3.323785 2.227018 1.759548 0.000000 20 H 3.330047 3.354305 2.737951 2.697300 0.000000 21 H 2.209847 3.331175 3.788788 4.329822 2.676213 22 H 1.076719 2.223975 3.788783 4.329824 4.335307 23 H 2.231992 1.079095 2.737944 2.697307 4.367770 21 22 23 21 H 0.000000 22 H 2.663321 0.000000 23 H 4.335306 2.676211 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): 1.1381031 0.9472449 0.6135824 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 434.9013002187 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= 0.005648 0.000000 -0.008558 Rot= 0.999997 0.000000 -0.002567 0.000000 Ang= 0.29 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) = 0.472240343389E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.28D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=6.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.93D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.21D-06 Max=4.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.13D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.42D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.84D-08 Max=6.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.51D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.92D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217027 0.000128763 -0.000140173 2 6 -0.009304211 0.005576257 0.009363943 3 6 -0.009301032 -0.005576752 0.009361929 4 6 -0.000222922 -0.000129982 -0.000139562 5 6 -0.000327365 -0.000012167 -0.000382354 6 6 -0.000327295 0.000012869 -0.000382401 7 1 0.000577728 -0.000306334 -0.000285892 8 1 0.000576490 0.000306428 -0.000283593 9 1 -0.000010298 -0.000005406 -0.000044010 10 1 -0.000010497 0.000005325 -0.000044071 11 8 0.000491359 -0.000202824 -0.000061194 12 8 0.000492169 0.000203706 -0.000061412 13 6 -0.000017291 -0.000000797 0.001261765 14 6 0.011994590 0.001434365 -0.007295523 15 6 -0.002665726 0.003593190 -0.002249570 16 6 -0.002668770 -0.003594973 -0.002248458 17 6 0.011996011 -0.001433291 -0.007297026 18 1 -0.000224039 0.000000157 -0.000202895 19 1 -0.000096322 -0.000000095 0.000348446 20 1 -0.000125201 0.000093620 -0.000011072 21 1 -0.000240965 -0.000067267 0.000400827 22 1 -0.000241111 0.000067284 0.000400632 23 1 -0.000128274 -0.000092075 -0.000008338 ------------------------------------------------------------------- Cartesian Forces: Max 0.011996011 RMS 0.003538032 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 = 0.000012395 at pt 46 Maximum DWI gradient std dev = 0.020503177 at pt 29 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31066 NET REACTION COORDINATE UP TO THIS POINT = 0.31066 # 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 1.104981 1.465444 -0.242727 2 6 0 -0.004732 0.714112 -0.885581 3 6 0 -0.004674 -0.714150 -0.885584 4 6 0 1.105089 -1.465393 -0.242733 5 6 0 2.199735 -0.666511 0.403829 6 6 0 2.199685 0.666647 0.403830 7 1 0 -0.475337 1.238936 -1.722787 8 1 0 -0.475279 -1.239021 -1.722753 9 1 0 2.990034 -1.264716 0.864464 10 1 0 2.989939 1.264911 0.864466 11 8 0 1.131308 -2.679878 -0.214075 12 8 0 1.131083 2.679930 -0.214056 13 6 0 -1.080977 -0.000032 1.416747 14 6 0 -1.455942 -1.152225 0.494998 15 6 0 -2.572966 -0.693214 -0.284850 16 6 0 -2.572951 0.693123 -0.284877 17 6 0 -1.455903 1.152140 0.494944 18 1 0 -1.697615 0.000001 2.338514 19 1 0 -0.035918 -0.000043 1.759794 20 1 0 -1.260708 -2.183577 0.748753 21 1 0 -3.226449 -1.333751 -0.852089 22 1 0 -3.226420 1.333655 -0.852136 23 1 0 -1.260696 2.183500 0.748703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486346 0.000000 3 C 2.528879 1.428261 0.000000 4 C 2.930837 2.528873 1.486337 0.000000 5 C 2.482288 2.903166 2.554265 1.501501 0.000000 6 C 1.501496 2.554269 2.903168 2.482293 1.333158 7 H 2.176990 1.094450 2.176459 3.464347 3.912701 8 H 3.464366 2.176464 1.094446 2.176986 3.464941 9 H 3.497580 3.993374 3.511988 2.195261 1.092980 10 H 2.195257 3.511993 3.993377 3.497586 2.137054 11 O 4.145504 3.641520 2.367586 1.215105 2.361564 12 O 1.215104 2.367586 3.641520 4.145504 3.566856 13 C 3.111252 2.639890 2.639909 3.111277 3.497609 14 C 3.735607 2.737741 2.050390 2.683506 3.688930 15 C 4.264842 2.989527 2.637697 3.758474 4.822206 16 C 3.758383 2.637619 2.989534 4.264850 5.010134 17 C 2.683364 2.050272 2.737692 3.735548 4.084051 18 H 4.082263 3.710875 3.710912 4.082323 4.401883 19 H 2.731189 2.740255 2.740246 2.731165 2.698326 20 H 4.460367 3.555998 2.531382 2.663800 3.794091 21 H 5.193082 3.817633 3.280985 4.376170 5.609457 22 H 4.376046 3.280888 3.817627 5.193074 5.917877 23 H 2.663637 2.531290 3.555961 4.460303 4.496229 6 7 8 9 10 6 C 0.000000 7 H 3.464932 0.000000 8 H 3.912717 2.477957 0.000000 9 H 2.137053 4.997092 4.324667 0.000000 10 H 1.092980 4.324660 4.997110 2.529627 0.000000 11 O 3.566856 4.496067 2.633116 2.573089 4.492117 12 O 2.361568 2.633119 4.496081 4.492119 2.573098 13 C 3.497600 3.429069 3.429056 4.298555 4.298541 14 C 4.084143 3.405556 2.426449 4.462719 5.073945 15 C 5.010160 3.193887 2.601108 5.709160 6.008418 16 C 4.822144 2.601054 3.193883 6.008403 5.709087 17 C 3.688811 2.426391 3.405503 5.073863 4.462597 18 H 4.401859 4.418494 4.418503 5.074089 5.074049 19 H 2.698339 3.722435 3.722397 3.399617 3.399636 20 H 4.496340 4.294055 2.759968 4.350460 5.474802 21 H 5.917926 3.865934 2.887207 6.449494 6.952918 22 H 5.609364 2.887120 3.865929 6.952880 6.449385 23 H 3.793944 2.759936 4.294021 5.474696 4.350299 11 12 13 14 15 11 O 0.000000 12 O 5.359807 0.000000 13 C 3.838667 3.838609 0.000000 14 C 3.087130 4.677699 1.522422 0.000000 15 C 4.203985 5.010299 2.366847 1.437566 0.000000 16 C 5.010357 4.203842 2.366849 2.293735 1.386337 17 C 4.677683 3.086959 1.522429 2.304365 2.293739 18 H 4.658354 4.658236 1.109007 2.187368 2.851109 19 H 3.527051 3.527070 1.099923 2.223444 3.331317 20 H 2.625851 5.504667 2.290499 1.079904 2.238646 21 H 4.605341 5.958590 3.395508 2.232104 1.076609 22 H 5.958637 4.605153 3.395508 3.336010 2.203864 23 H 5.504640 2.625633 2.290501 3.351052 3.326525 16 17 18 19 20 16 C 0.000000 17 C 1.437572 0.000000 18 H 2.851107 2.187373 0.000000 19 H 3.331320 2.223449 1.759589 0.000000 20 H 3.326525 3.351048 2.736099 2.700025 0.000000 21 H 2.203861 3.336013 3.781028 4.333613 2.673768 22 H 1.076609 2.232108 3.781022 4.333617 4.335642 23 H 2.238644 1.079909 2.736068 2.700045 4.367077 21 22 23 21 H 0.000000 22 H 2.667406 0.000000 23 H 4.335640 2.673760 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): 1.1400668 0.9500318 0.6141713 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 435.1214601706 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000020 0.000000 0.000017 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.432500330293E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=9.47D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.26D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=3.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.96D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.45D-07 Max=3.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.32D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.33D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.24D-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 -0.000297600 0.000370440 -0.000165596 2 6 -0.018558976 0.009852571 0.018813846 3 6 -0.018557034 -0.009851633 0.018812375 4 6 -0.000300137 -0.000370190 -0.000164994 5 6 -0.000547339 0.000010548 -0.000794340 6 6 -0.000546358 -0.000010685 -0.000794346 7 1 0.001001370 -0.000525107 -0.000586988 8 1 0.001000721 0.000524965 -0.000587068 9 1 -0.000025023 -0.000002765 -0.000067073 10 1 -0.000024911 0.000002689 -0.000067034 11 8 0.001072919 -0.000488889 -0.000138970 12 8 0.001074333 0.000489220 -0.000139429 13 6 0.000158190 0.000000055 0.002226750 14 6 0.023050993 0.003162769 -0.015124281 15 6 -0.004679786 0.006030487 -0.003993858 16 6 -0.004681273 -0.006031836 -0.003993100 17 6 0.023050943 -0.003162227 -0.015125770 18 1 -0.000513665 0.000000105 -0.000415772 19 1 -0.000162565 0.000000008 0.000759145 20 1 -0.000206693 0.000173035 -0.000053465 21 1 -0.000549969 -0.000187509 0.000826293 22 1 -0.000550139 0.000187367 0.000826338 23 1 -0.000208001 -0.000173417 -0.000052663 ------------------------------------------------------------------- Cartesian Forces: Max 0.023050993 RMS 0.006911599 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 = 0.000015093 at pt 13 Maximum DWI gradient std dev = 0.012328070 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 0.62123 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104767 1.465741 -0.242789 2 6 0 -0.019922 0.722008 -0.870026 3 6 0 -0.019862 -0.722046 -0.870030 4 6 0 1.104874 -1.465690 -0.242795 5 6 0 2.199319 -0.666499 0.403154 6 6 0 2.199270 0.666635 0.403155 7 1 0 -0.466469 1.234374 -1.729036 8 1 0 -0.466416 -1.234459 -1.729002 9 1 0 2.989777 -1.264663 0.863848 10 1 0 2.989683 1.264857 0.863850 11 8 0 1.131994 -2.680208 -0.214182 12 8 0 1.131770 2.680261 -0.214163 13 6 0 -1.080814 -0.000032 1.418426 14 6 0 -1.437199 -1.149589 0.482457 15 6 0 -2.576694 -0.688368 -0.288026 16 6 0 -2.576680 0.688275 -0.288053 17 6 0 -1.437160 1.149503 0.482401 18 1 0 -1.702923 0.000001 2.334372 19 1 0 -0.037273 -0.000042 1.767337 20 1 0 -1.262409 -2.182532 0.748286 21 1 0 -3.232321 -1.335979 -0.844035 22 1 0 -3.232293 1.335883 -0.844082 23 1 0 -1.262405 2.182454 0.748242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487108 0.000000 3 C 2.538629 1.444054 0.000000 4 C 2.931431 2.538623 1.487098 0.000000 5 C 2.482284 2.911009 2.559072 1.501255 0.000000 6 C 1.501250 2.559076 2.911011 2.482290 1.333134 7 H 2.175143 1.095364 2.182872 3.459535 3.907171 8 H 3.459556 2.182879 1.095359 2.175140 3.460464 9 H 3.497572 4.001433 3.515493 2.194978 1.093097 10 H 2.194974 3.515499 4.001436 3.497578 2.137066 11 O 4.146138 3.651318 2.364595 1.215158 2.361210 12 O 1.215157 2.364594 3.651316 4.146137 3.566727 13 C 3.112056 2.623709 2.623729 3.112080 3.497746 14 C 3.718538 2.709384 2.005207 2.662338 3.669323 15 C 4.265606 2.977410 2.622452 3.763007 4.825818 16 C 3.762919 2.622374 2.977418 4.265613 5.012320 17 C 2.662198 2.005087 2.709335 3.718478 4.065480 18 H 4.083293 3.690793 3.690832 4.083352 4.404693 19 H 2.737405 2.734473 2.734465 2.737381 2.703240 20 H 4.460454 3.549516 2.509161 2.664607 3.794870 21 H 5.198218 3.815167 3.270700 4.380590 5.613056 22 H 4.380470 3.270603 3.815162 5.198209 5.921786 23 H 2.664456 2.509075 3.549484 4.460395 4.496572 6 7 8 9 10 6 C 0.000000 7 H 3.460453 0.000000 8 H 3.907190 2.468833 0.000000 9 H 2.137066 4.991380 4.320770 0.000000 10 H 1.093097 4.320761 4.991401 2.529520 0.000000 11 O 3.566727 4.491528 2.634348 2.572406 4.491848 12 O 2.361213 2.634350 4.491544 4.491850 2.572416 13 C 3.497738 3.436233 3.436219 4.298436 4.298423 14 C 4.065571 3.393567 2.416645 4.444864 5.056906 15 C 5.012345 3.197889 2.613026 5.713539 6.010529 16 C 4.825758 2.612976 3.197883 6.010514 5.713469 17 C 3.669205 2.416588 3.393512 5.056824 4.444744 18 H 4.404670 4.423096 4.423104 5.077721 5.077681 19 H 2.703254 3.732642 3.732605 3.402733 3.402752 20 H 4.496676 4.294868 2.769369 4.351658 5.475229 21 H 5.921835 3.878128 2.905805 6.452631 6.956619 22 H 5.612965 2.905724 3.878120 6.956581 6.452524 23 H 3.794732 2.769346 4.294838 5.475129 4.351506 11 12 13 14 15 11 O 0.000000 12 O 5.360469 0.000000 13 C 3.839958 3.839901 0.000000 14 C 3.070644 4.663972 1.524642 0.000000 15 C 4.210374 5.010571 2.371381 1.450799 0.000000 16 C 5.010629 4.210233 2.371382 2.295615 1.376643 17 C 4.663954 3.070475 1.524650 2.299092 2.295619 18 H 4.659979 4.659861 1.107238 2.195850 2.848561 19 H 3.532265 3.532284 1.100325 2.220849 3.338708 20 H 2.628154 5.505012 2.290278 1.080828 2.243616 21 H 4.609871 5.964244 3.395949 2.239818 1.076287 22 H 5.964291 4.609685 3.395950 3.340604 2.199227 23 H 5.504989 2.627947 2.290277 3.347194 3.323075 16 17 18 19 20 16 C 0.000000 17 C 1.450806 0.000000 18 H 2.848558 2.195855 0.000000 19 H 3.338712 2.220855 1.759522 0.000000 20 H 3.323077 3.347192 2.733710 2.702348 0.000000 21 H 2.199225 3.340608 3.771760 4.337317 2.670710 22 H 1.076286 2.239821 3.771753 4.337322 4.335357 23 H 2.243612 1.080832 2.733673 2.702369 4.364986 21 22 23 21 H 0.000000 22 H 2.671862 0.000000 23 H 4.335353 2.670700 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): 1.1421169 0.9528939 0.6147363 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 435.3612791756 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000047 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000003 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) = 0.370469774996E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=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=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.15D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.33D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.51D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.63D-07 Max=1.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.02D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.75D-09 Max=9.90D-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 -0.000347950 0.000691373 0.000155206 2 6 -0.025667969 0.012516784 0.026153527 3 6 -0.025666760 -0.012516228 0.026151956 4 6 -0.000350253 -0.000690995 0.000155718 5 6 -0.000675149 0.000042524 -0.001239262 6 6 -0.000674051 -0.000042771 -0.001239317 7 1 0.001209226 -0.000731319 -0.000639900 8 1 0.001208888 0.000731421 -0.000640043 9 1 -0.000037329 0.000006783 -0.000076352 10 1 -0.000037193 -0.000006880 -0.000076329 11 8 0.001641953 -0.000663737 -0.000321042 12 8 0.001643632 0.000664335 -0.000321496 13 6 0.000571510 0.000000247 0.002493831 14 6 0.030793487 0.004548209 -0.021582811 15 6 -0.005650278 0.006731255 -0.004980552 16 6 -0.005651718 -0.006732579 -0.004979941 17 6 0.030792517 -0.004548300 -0.021584174 18 1 -0.000800146 0.000000101 -0.000681906 19 1 -0.000238217 0.000000058 0.001108352 20 1 -0.000213495 0.000267207 -0.000145872 21 1 -0.000818042 -0.000302931 0.001217829 22 1 -0.000818215 0.000302804 0.001217862 23 1 -0.000214448 -0.000267362 -0.000145284 ------------------------------------------------------------------- Cartesian Forces: Max 0.030793487 RMS 0.009404538 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 = 0.000017573 at pt 28 Maximum DWI gradient std dev = 0.006940536 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.93180 # 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 1.104540 1.466183 -0.242562 2 6 0 -0.035403 0.729306 -0.854110 3 6 0 -0.035343 -0.729344 -0.854114 4 6 0 1.104645 -1.466132 -0.242567 5 6 0 2.198933 -0.666470 0.402354 6 6 0 2.198885 0.666606 0.402355 7 1 0 -0.458645 1.229384 -1.733546 8 1 0 -0.458593 -1.229468 -1.733513 9 1 0 2.989499 -1.264561 0.863323 10 1 0 2.989406 1.264754 0.863325 11 8 0 1.132780 -2.680513 -0.214366 12 8 0 1.132556 2.680566 -0.214347 13 6 0 -1.080372 -0.000032 1.419716 14 6 0 -1.418859 -1.146800 0.469243 15 6 0 -2.579894 -0.684575 -0.290896 16 6 0 -2.579880 0.684482 -0.290922 17 6 0 -1.418821 1.146714 0.469186 18 1 0 -1.709064 0.000002 2.329067 19 1 0 -0.038969 -0.000042 1.775517 20 1 0 -1.263573 -2.180862 0.747026 21 1 0 -3.238511 -1.338403 -0.835110 22 1 0 -3.238485 1.338305 -0.835156 23 1 0 -1.263575 2.180783 0.746985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488774 0.000000 3 C 2.548267 1.458650 0.000000 4 C 2.932315 2.548262 1.488764 0.000000 5 C 2.482302 2.918758 2.564109 1.500949 0.000000 6 C 1.500944 2.564113 2.918761 2.482309 1.333076 7 H 2.173166 1.096640 2.188424 3.454374 3.901160 8 H 3.454396 2.188432 1.096634 2.173164 3.455624 9 H 3.497572 4.009377 3.519334 2.194606 1.093251 10 H 2.194602 3.519340 4.009380 3.497579 2.137047 11 O 4.146889 3.660709 2.362383 1.215035 2.360804 12 O 1.215034 2.362380 3.660707 4.146888 3.566530 13 C 3.112362 2.606565 2.606585 3.112384 3.497572 14 C 3.701607 2.680483 1.959506 2.641348 3.650153 15 C 4.266515 2.964912 2.606522 3.766828 4.828883 16 C 3.766742 2.606445 2.964921 4.266521 5.014255 17 C 2.641211 1.959385 2.680435 3.701545 4.047252 18 H 4.084033 3.669556 3.669595 4.084092 4.407817 19 H 2.744097 2.728900 2.728892 2.744073 2.708857 20 H 4.459617 3.541344 2.485781 2.664318 3.794882 21 H 5.203740 3.812569 3.260614 4.385251 5.616815 22 H 4.385133 3.260518 3.812565 5.203730 5.925882 23 H 2.664175 2.485699 3.541315 4.459559 4.496063 6 7 8 9 10 6 C 0.000000 7 H 3.455612 0.000000 8 H 3.901181 2.458852 0.000000 9 H 2.137046 4.985296 4.316726 0.000000 10 H 1.093251 4.316716 4.985319 2.529315 0.000000 11 O 3.566529 4.486406 2.635490 2.571719 4.491505 12 O 2.360808 2.635491 4.486423 4.491507 2.571729 13 C 3.497564 3.441085 3.441072 4.297959 4.297946 14 C 4.047343 3.379429 2.404387 4.427503 5.040208 15 C 5.014280 3.200652 2.622588 5.717231 6.012421 16 C 4.828824 2.622541 3.200645 6.012406 5.717162 17 C 3.650036 2.404330 3.379373 5.040126 4.427385 18 H 4.407793 4.424901 4.424910 5.081733 5.081694 19 H 2.708871 3.741809 3.741773 3.406277 3.406297 20 H 4.496163 4.293125 2.776008 4.352212 5.474817 21 H 5.925931 3.889521 2.923515 6.455868 6.960464 22 H 5.616725 2.923436 3.889512 6.960426 6.455763 23 H 3.794750 2.775987 4.293097 5.474721 4.352067 11 12 13 14 15 11 O 0.000000 12 O 5.361080 0.000000 13 C 3.840996 3.840940 0.000000 14 C 3.054580 4.650349 1.527433 0.000000 15 C 4.215871 5.011219 2.375575 1.462690 0.000000 16 C 5.011277 4.215732 2.375577 2.297697 1.369057 17 C 4.650331 3.054414 1.527443 2.293514 2.297702 18 H 4.661576 4.661457 1.105519 2.204160 2.844502 19 H 3.538016 3.538034 1.100506 2.219348 3.345884 20 H 2.629912 5.504467 2.289562 1.081925 2.246966 21 H 4.614626 5.970234 3.396034 2.247038 1.075843 22 H 5.970280 4.614442 3.396034 3.344883 2.195907 23 H 5.504445 2.629712 2.289560 3.342763 3.319664 16 17 18 19 20 16 C 0.000000 17 C 1.462697 0.000000 18 H 2.844499 2.204165 0.000000 19 H 3.345888 2.219355 1.759441 0.000000 20 H 3.319668 3.342762 2.730839 2.704334 0.000000 21 H 2.195905 3.344887 3.760658 4.340927 2.667072 22 H 1.075842 2.247041 3.760651 4.340932 4.334526 23 H 2.246960 1.081930 2.730797 2.704355 4.361645 21 22 23 21 H 0.000000 22 H 2.676708 0.000000 23 H 4.334521 2.667060 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): 1.1443040 0.9558680 0.6152919 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 435.6274315346 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000076 0.000000 0.000082 Rot= 1.000000 0.000000 -0.000007 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) = 0.293207793346E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.96D-04 Max=3.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=7.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.01D-06 Max=4.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.58D-07 Max=1.63D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.21D-08 Max=4.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.66D-09 Max=7.16D-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 -0.000503866 0.001006015 0.000750838 2 6 -0.030347866 0.013562100 0.031200182 3 6 -0.030347912 -0.013561942 0.031199188 4 6 -0.000506029 -0.001005630 0.000751426 5 6 -0.000729161 0.000077004 -0.001697414 6 6 -0.000727991 -0.000077324 -0.001697488 7 1 0.001219016 -0.000897692 -0.000488464 8 1 0.001218795 0.000897868 -0.000488742 9 1 -0.000047312 0.000018885 -0.000079804 10 1 -0.000047159 -0.000018997 -0.000079791 11 8 0.002184496 -0.000751152 -0.000595748 12 8 0.002186395 0.000751980 -0.000596163 13 6 0.001164878 0.000000378 0.002050788 14 6 0.035149842 0.005539789 -0.026305292 15 6 -0.005645541 0.006201044 -0.005271744 16 6 -0.005647044 -0.006202326 -0.005271242 17 6 0.035147409 -0.005539922 -0.026305793 18 1 -0.001072815 0.000000084 -0.000987145 19 1 -0.000324457 0.000000104 0.001392470 20 1 -0.000151869 0.000375122 -0.000290916 21 1 -0.001009501 -0.000392001 0.001550675 22 1 -0.001009668 0.000391883 0.001550685 23 1 -0.000152641 -0.000375270 -0.000290505 ------------------------------------------------------------------- Cartesian Forces: Max 0.035149842 RMS 0.010976586 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 = 0.000015338 at pt 45 Maximum DWI gradient std dev = 0.004646805 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 1.24237 # 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 1.104231 1.466731 -0.242019 2 6 0 -0.051062 0.736035 -0.837853 3 6 0 -0.051003 -0.736073 -0.837857 4 6 0 1.104335 -1.466680 -0.242024 5 6 0 2.198572 -0.666427 0.401412 6 6 0 2.198524 0.666562 0.401413 7 1 0 -0.451968 1.224030 -1.736251 8 1 0 -0.451917 -1.224113 -1.736221 9 1 0 2.989203 -1.264405 0.862831 10 1 0 2.989111 1.264598 0.862834 11 8 0 1.133679 -2.680805 -0.214646 12 8 0 1.133456 2.680858 -0.214627 13 6 0 -1.079660 -0.000031 1.420519 14 6 0 -1.400966 -1.143900 0.455468 15 6 0 -2.582574 -0.681649 -0.293480 16 6 0 -2.582561 0.681555 -0.293506 17 6 0 -1.400929 1.143814 0.455412 18 1 0 -1.716106 0.000002 2.322469 19 1 0 -0.041033 -0.000041 1.784331 20 1 0 -1.264147 -2.178676 0.744942 21 1 0 -3.244945 -1.340996 -0.825321 22 1 0 -3.244919 1.340898 -0.825367 23 1 0 -1.264153 2.178597 0.744903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491186 0.000000 3 C 2.557721 1.472109 0.000000 4 C 2.933411 2.557715 1.491177 0.000000 5 C 2.482327 2.926351 2.569284 1.500590 0.000000 6 C 1.500584 2.569288 2.926353 2.482334 1.332989 7 H 2.171034 1.098173 2.193146 3.448871 3.894713 8 H 3.448895 2.193155 1.098168 2.171033 3.450446 9 H 3.497560 4.017126 3.523397 2.194163 1.093428 10 H 2.194159 3.523403 4.017129 3.497567 2.136989 11 O 4.147731 3.669713 2.360899 1.214788 2.360348 12 O 1.214787 2.360895 3.669711 4.147730 3.566271 13 C 3.112042 2.588446 2.588466 3.112064 3.497065 14 C 3.684820 2.651241 1.913483 2.620538 3.631470 15 C 4.267401 2.952071 2.590012 3.769910 4.831403 16 C 3.769826 2.589936 2.952080 4.267407 5.015894 17 C 2.620403 1.913363 2.651193 3.684758 4.029428 18 H 4.084384 3.647157 3.647196 4.084442 4.411268 19 H 2.751209 2.723556 2.723549 2.751184 2.715210 20 H 4.457836 3.531623 2.461316 2.662846 3.794118 21 H 5.209501 3.809869 3.250747 4.390018 5.620657 22 H 4.389902 3.250652 3.809865 5.209491 5.930087 23 H 2.662707 2.461237 3.531596 4.457780 4.494731 6 7 8 9 10 6 C 0.000000 7 H 3.450433 0.000000 8 H 3.894736 2.448142 0.000000 9 H 2.136988 4.978876 4.312541 0.000000 10 H 1.093428 4.312530 4.978900 2.529003 0.000000 11 O 3.566271 4.480769 2.636524 2.571014 4.491079 12 O 2.360352 2.636524 4.480787 4.491082 2.571025 13 C 3.497058 3.443476 3.443464 4.297127 4.297115 14 C 4.029519 3.363231 2.389692 4.410675 5.023902 15 C 5.015919 3.201981 2.629728 5.720259 6.014035 16 C 4.831347 2.629681 3.201974 6.014020 5.720192 17 C 3.631356 2.389634 3.363176 5.023821 4.410560 18 H 4.411245 4.423743 4.423754 5.086177 5.086139 19 H 2.715224 3.749896 3.749862 3.410295 3.410315 20 H 4.494829 4.288865 2.779762 4.352100 5.473595 21 H 5.930136 3.899983 2.940136 6.459127 6.964369 22 H 5.620568 2.940059 3.899974 6.964331 6.459023 23 H 3.793991 2.779743 4.288839 5.473501 4.351960 11 12 13 14 15 11 O 0.000000 12 O 5.361662 0.000000 13 C 3.841768 3.841712 0.000000 14 C 3.039006 4.636927 1.530685 0.000000 15 C 4.220590 5.012140 2.379316 1.473362 0.000000 16 C 5.012197 4.220452 2.379318 2.299872 1.363203 17 C 4.636909 3.038843 1.530695 2.287714 2.299878 18 H 4.663148 4.663029 1.103892 2.212130 2.838768 19 H 3.544341 3.544358 1.100502 2.218943 3.352807 20 H 2.631066 5.503121 2.288435 1.083179 2.248925 21 H 4.619562 5.976508 3.395650 2.253780 1.075327 22 H 5.976554 4.619379 3.395651 3.348869 2.193695 23 H 5.503101 2.630872 2.288431 3.337885 3.316245 16 17 18 19 20 16 C 0.000000 17 C 1.473369 0.000000 18 H 2.838765 2.212135 0.000000 19 H 3.352812 2.218952 1.759392 0.000000 20 H 3.316250 3.337885 2.727545 2.706065 0.000000 21 H 2.193693 3.348873 3.747560 4.344363 2.662892 22 H 1.075327 2.253783 3.747552 4.344368 4.333213 23 H 2.248918 1.083185 2.727499 2.706085 4.357274 21 22 23 21 H 0.000000 22 H 2.681894 0.000000 23 H 4.333206 2.662879 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): 1.1466361 0.9589556 0.6158409 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 435.9213841381 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000106 0.000000 0.000113 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) = 0.206974003722E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=9.06D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.79D-04 Max=3.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.82D-05 Max=7.34D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.66D-07 Max=7.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.28D-07 Max=1.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.56D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-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 -0.000780389 0.001249906 0.001489961 2 6 -0.032890164 0.013515866 0.034282003 3 6 -0.032891808 -0.013516285 0.034282128 4 6 -0.000782552 -0.001249540 0.001490633 5 6 -0.000738580 0.000108934 -0.002139655 6 6 -0.000737359 -0.000109304 -0.002139745 7 1 0.001097925 -0.001013363 -0.000230639 8 1 0.001097777 0.001013580 -0.000230967 9 1 -0.000053242 0.000030991 -0.000086383 10 1 -0.000053079 -0.000031112 -0.000086379 11 8 0.002684363 -0.000797154 -0.000931439 12 8 0.002686445 0.000798173 -0.000931807 13 6 0.001784039 0.000000486 0.001117806 14 6 0.036893731 0.006127377 -0.029337163 15 6 -0.005054042 0.005171847 -0.005125510 16 6 -0.005055658 -0.005173103 -0.005125079 17 6 0.036889424 -0.006127264 -0.029336209 18 1 -0.001314423 0.000000047 -0.001298190 19 1 -0.000414553 0.000000154 0.001605683 20 1 -0.000055914 0.000467256 -0.000452829 21 1 -0.001127592 -0.000452190 0.001818165 22 1 -0.001127770 0.000452080 0.001818145 23 1 -0.000056581 -0.000467383 -0.000452530 ------------------------------------------------------------------- Cartesian Forces: Max 0.036893731 RMS 0.011805865 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 = 0.000012318 at pt 45 Maximum DWI gradient std dev = 0.003239667 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 1.55295 # 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 1.103785 1.467355 -0.241137 2 6 0 -0.066790 0.742265 -0.821273 3 6 0 -0.066732 -0.742303 -0.821277 4 6 0 1.103888 -1.467304 -0.241142 5 6 0 2.198227 -0.666371 0.400311 6 6 0 2.198180 0.666506 0.400312 7 1 0 -0.446463 1.218369 -1.737211 8 1 0 -0.446413 -1.218451 -1.737182 9 1 0 2.988904 -1.264196 0.862304 10 1 0 2.988813 1.264388 0.862306 11 8 0 1.134705 -2.681094 -0.215038 12 8 0 1.134483 2.681147 -0.215019 13 6 0 -1.078703 -0.000031 1.420774 14 6 0 -1.383537 -1.140945 0.441246 15 6 0 -2.584773 -0.679397 -0.295813 16 6 0 -2.584761 0.679303 -0.295839 17 6 0 -1.383502 1.140859 0.441191 18 1 0 -1.724083 0.000002 2.314485 19 1 0 -0.043507 -0.000040 1.793752 20 1 0 -1.264146 -2.176106 0.742052 21 1 0 -3.251569 -1.343731 -0.814643 22 1 0 -3.251545 1.343632 -0.814690 23 1 0 -1.264156 2.176026 0.742014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494175 0.000000 3 C 2.566956 1.484567 0.000000 4 C 2.934659 2.566950 1.494167 0.000000 5 C 2.482347 2.933739 2.574506 1.500178 0.000000 6 C 1.500172 2.574509 2.933743 2.482354 1.332877 7 H 2.168755 1.099895 2.197126 3.443058 3.887882 8 H 3.443083 2.197136 1.099889 2.168755 3.444966 9 H 3.497518 4.024622 3.527567 2.193657 1.093619 10 H 2.193653 3.527572 4.024626 3.497525 2.136889 11 O 4.148646 3.678382 2.360061 1.214462 2.359839 12 O 1.214461 2.360056 3.678379 4.148646 3.565958 13 C 3.111017 2.569387 2.569406 3.111038 3.496230 14 C 3.668194 2.621880 1.867312 2.599893 3.613299 15 C 4.268137 2.938957 2.573053 3.772268 4.833410 16 C 3.772187 2.572980 2.938966 4.268143 5.017214 17 C 2.599763 1.867197 2.621833 3.668133 4.012049 18 H 4.084259 3.623610 3.623650 4.084316 4.415046 19 H 2.758678 2.718440 2.718432 2.758654 2.722324 20 H 4.455173 3.520587 2.435896 2.660198 3.792640 21 H 5.215383 3.807130 3.241134 4.394790 5.624518 22 H 4.394675 3.241041 3.807125 5.215372 5.934337 23 H 2.660065 2.435821 3.520560 4.455118 4.492669 6 7 8 9 10 6 C 0.000000 7 H 3.444952 0.000000 8 H 3.887906 2.436820 0.000000 9 H 2.136888 4.972158 4.308228 0.000000 10 H 1.093619 4.308217 4.972183 2.528584 0.000000 11 O 3.565958 4.474697 2.637457 2.570276 4.490569 12 O 2.359844 2.637456 4.474715 4.490572 2.570288 13 C 3.496223 3.443413 3.443403 4.295978 4.295967 14 C 4.012138 3.345167 2.372710 4.394397 5.008030 15 C 5.017239 3.201798 2.634522 5.722683 6.015347 16 C 4.833354 2.634476 3.201791 6.015333 5.722618 17 C 3.613188 2.372653 3.345113 5.007950 4.394285 18 H 4.415024 4.419612 4.419624 5.091098 5.091059 19 H 2.722337 3.756939 3.756907 3.414850 3.414870 20 H 4.492764 4.282266 2.780717 4.351377 5.471665 21 H 5.934385 3.909489 2.955617 6.462351 6.968272 22 H 5.624431 2.955540 3.909478 6.968233 6.462249 23 H 3.792516 2.780698 4.282241 5.471573 4.351241 11 12 13 14 15 11 O 0.000000 12 O 5.362241 0.000000 13 C 3.842285 3.842230 0.000000 14 C 3.023956 4.623796 1.534302 0.000000 15 C 4.224669 5.013247 2.382531 1.482987 0.000000 16 C 5.013304 4.224534 2.382533 2.302072 1.358700 17 C 4.623778 3.023797 1.534313 2.281804 2.302077 18 H 4.664701 4.664582 1.102377 2.219630 2.831259 19 H 3.551263 3.551279 1.100338 2.219598 3.359440 20 H 2.631639 5.501119 2.286997 1.084572 2.249745 21 H 4.624659 5.983029 3.394696 2.260071 1.074775 22 H 5.983075 4.624477 3.394697 3.352603 2.192365 23 H 5.501099 2.631450 2.286992 3.332718 3.312787 16 17 18 19 20 16 C 0.000000 17 C 1.482994 0.000000 18 H 2.831255 2.219635 0.000000 19 H 3.359445 2.219608 1.759403 0.000000 20 H 3.312793 3.332719 2.723882 2.707636 0.000000 21 H 2.192362 3.352607 3.732328 4.347515 2.658194 22 H 1.074774 2.260074 3.732320 4.347520 4.331483 23 H 2.249737 1.084578 2.723835 2.707656 4.352131 21 22 23 21 H 0.000000 22 H 2.687362 0.000000 23 H 4.331475 2.658180 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): 1.1491082 0.9621499 0.6163821 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 436.2429740974 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000136 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.116734370300E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=8.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.63D-04 Max=4.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=6.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.03D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.08D-08 Max=3.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.13D-09 Max=4.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001142357 0.001404733 0.002271068 2 6 -0.033583128 0.012837562 0.035665817 3 6 -0.033586664 -0.012838655 0.035667457 4 6 -0.001144554 -0.001404423 0.002271887 5 6 -0.000726133 0.000134536 -0.002541337 6 6 -0.000724864 -0.000134950 -0.002541416 7 1 0.000908400 -0.001079051 0.000056212 8 1 0.000908289 0.001079275 0.000055897 9 1 -0.000053319 0.000041824 -0.000102420 10 1 -0.000053146 -0.000041952 -0.000102421 11 8 0.003127825 -0.000828183 -0.001300004 12 8 0.003130055 0.000829349 -0.001300314 13 6 0.002306608 0.000000564 -0.000070959 14 6 0.036665331 0.006293312 -0.030768021 15 6 -0.004198314 0.004083773 -0.004746995 16 6 -0.004200118 -0.004085000 -0.004746582 17 6 0.036658810 -0.006292722 -0.030765152 18 1 -0.001509839 -0.000000012 -0.001584392 19 1 -0.000501791 0.000000205 0.001743128 20 1 0.000043200 0.000524855 -0.000600781 21 1 -0.001183345 -0.000485118 0.002019960 22 1 -0.001183540 0.000485006 0.002019914 23 1 0.000042593 -0.000524928 -0.000600548 ------------------------------------------------------------------- Cartesian Forces: Max 0.036665331 RMS 0.012032187 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 = 0.000010275 at pt 67 Maximum DWI gradient std dev = 0.002377986 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.86354 # 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 1.103159 1.468038 -0.239888 2 6 0 -0.082482 0.748080 -0.804384 3 6 0 -0.082426 -0.748119 -0.804387 4 6 0 1.103261 -1.467986 -0.239892 5 6 0 2.197891 -0.666304 0.399032 6 6 0 2.197844 0.666439 0.399033 7 1 0 -0.442076 1.212434 -1.736550 8 1 0 -0.442027 -1.212514 -1.736523 9 1 0 2.988626 -1.263933 0.861652 10 1 0 2.988536 1.264124 0.861654 11 8 0 1.135880 -2.681392 -0.215564 12 8 0 1.135658 2.681446 -0.215545 13 6 0 -1.077535 -0.000031 1.420442 14 6 0 -1.366575 -1.138004 0.426680 15 6 0 -2.586542 -0.677652 -0.297937 16 6 0 -2.586531 0.677557 -0.297963 17 6 0 -1.366544 1.137919 0.426627 18 1 0 -1.733034 0.000002 2.305024 19 1 0 -0.046446 -0.000039 1.803751 20 1 0 -1.263640 -2.173287 0.738404 21 1 0 -3.258371 -1.346587 -0.803001 22 1 0 -3.258348 1.346488 -0.803048 23 1 0 -1.263653 2.173208 0.738368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497578 0.000000 3 C 2.575970 1.496200 0.000000 4 C 2.936024 2.575964 1.497570 0.000000 5 C 2.482352 2.940883 2.579681 1.499711 0.000000 6 C 1.499706 2.579683 2.940889 2.482360 1.332743 7 H 2.166352 1.101756 2.200465 3.436961 3.880695 8 H 3.436986 2.200474 1.101750 2.166352 3.439201 9 H 3.497433 4.031821 3.531729 2.193089 1.093819 10 H 2.193086 3.531733 4.031827 3.497441 2.136748 11 O 4.149631 3.686787 2.359773 1.214088 2.359275 12 O 1.214088 2.359767 3.686785 4.149630 3.565596 13 C 3.109236 2.549441 2.549459 3.109256 3.495084 14 C 3.651760 2.592630 1.821147 2.579398 3.595648 15 C 4.268635 2.925665 2.555788 3.773943 4.834945 16 C 3.773863 2.555718 2.925672 4.268640 5.018212 17 C 2.579274 1.821037 2.592584 3.651702 3.995144 18 H 4.083589 3.598939 3.598976 4.083645 4.419156 19 H 2.766460 2.713549 2.713541 2.766437 2.730236 20 H 4.451746 3.508521 2.409683 2.656451 3.790563 21 H 5.221317 3.804459 3.231841 4.399507 5.628362 22 H 4.399394 3.231752 3.804453 5.221306 5.938592 23 H 2.656322 2.409612 3.508495 4.451692 4.490017 6 7 8 9 10 6 C 0.000000 7 H 3.439186 0.000000 8 H 3.880719 2.424948 0.000000 9 H 2.136747 4.965155 4.303782 0.000000 10 H 1.093819 4.303770 4.965181 2.528057 0.000000 11 O 3.565596 4.468246 2.638315 2.569486 4.489970 12 O 2.359280 2.638314 4.468265 4.489973 2.569498 13 C 3.495077 3.441000 3.440991 4.294573 4.294562 14 C 3.995230 3.325481 2.353676 4.378680 4.992636 15 C 5.018237 3.200120 2.637149 5.724585 6.016365 16 C 4.834891 2.637104 3.200113 6.016350 5.724522 17 C 3.595542 2.353621 3.325430 4.992559 4.378573 18 H 4.419134 4.412583 4.412596 5.096560 5.096523 19 H 2.730250 3.763024 3.762994 3.420035 3.420054 20 H 4.490110 4.273578 2.779100 4.350159 5.469185 21 H 5.938640 3.918115 2.970057 6.465514 6.972140 22 H 5.628277 2.969981 3.918104 6.972102 6.465414 23 H 3.790443 2.779081 4.273554 5.469096 4.350028 11 12 13 14 15 11 O 0.000000 12 O 5.362839 0.000000 13 C 3.842579 3.842525 0.000000 14 C 3.009452 4.611055 1.538210 0.000000 15 C 4.228260 5.014489 2.385183 1.491749 0.000000 16 C 5.014546 4.228127 2.385186 2.304270 1.355209 17 C 4.611038 3.009299 1.538221 2.275923 2.304275 18 H 4.666252 4.666134 1.100984 2.226550 2.821896 19 H 3.558818 3.558832 1.100032 2.221268 3.365760 20 H 2.631714 5.498644 2.285357 1.086084 2.249666 21 H 4.629927 5.989796 3.393075 2.265947 1.074206 22 H 5.989841 4.629748 3.393076 3.356149 2.191712 23 H 5.498625 2.631530 2.285351 3.327441 3.309284 16 17 18 19 20 16 C 0.000000 17 C 1.491754 0.000000 18 H 2.821893 2.226555 0.000000 19 H 3.365765 2.221279 1.759504 0.000000 20 H 3.309291 3.327444 2.719893 2.709158 0.000000 21 H 2.191710 3.356153 3.714805 4.350266 2.652982 22 H 1.074206 2.265949 3.714797 4.350270 4.329405 23 H 2.249658 1.086090 2.719844 2.709176 4.346495 21 22 23 21 H 0.000000 22 H 2.693075 0.000000 23 H 4.329396 2.652968 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): 1.1517043 0.9654378 0.6169099 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 436.5907222963 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000167 0.000000 0.000166 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) = 0.266824480531E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=8.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.51D-04 Max=4.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.74D-05 Max=8.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=8.59D-08 Max=8.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.73D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001538573 0.001481115 0.003025230 2 6 -0.032591895 0.011779095 0.035463000 3 6 -0.032597418 -0.011780920 0.035466411 4 6 -0.001540838 -0.001480885 0.003026240 5 6 -0.000704578 0.000152248 -0.002881936 6 6 -0.000703261 -0.000152698 -0.002881990 7 1 0.000696853 -0.001098005 0.000319552 8 1 0.000696747 0.001098204 0.000319308 9 1 -0.000045690 0.000050818 -0.000131478 10 1 -0.000045509 -0.000050953 -0.000131481 11 8 0.003506104 -0.000858239 -0.001678240 12 8 0.003508447 0.000859496 -0.001678484 13 6 0.002652140 0.000000618 -0.001324328 14 6 0.034808724 0.006023642 -0.030639017 15 6 -0.003271871 0.003111749 -0.004250887 16 6 -0.003273943 -0.003112944 -0.004250426 17 6 0.034799823 -0.006022384 -0.030633941 18 1 -0.001647533 -0.000000095 -0.001821087 19 1 -0.000581359 0.000000257 0.001801508 20 1 0.000124001 0.000538507 -0.000713651 21 1 -0.001186783 -0.000492895 0.002154603 22 1 -0.001187009 0.000492771 0.002154535 23 1 0.000123420 -0.000538500 -0.000713440 ------------------------------------------------------------------- Cartesian Forces: Max 0.035466411 RMS 0.011721557 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= -0.0004418546 Current lowest Hessian eigenvalue = 0.0001163131 Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009514 at pt 29 Maximum DWI gradient std dev = 0.001928276 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.17414 # 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 1.102311 1.468777 -0.238224 2 6 0 -0.098036 0.753573 -0.787183 3 6 0 -0.097983 -0.753613 -0.787184 4 6 0 1.102411 -1.468725 -0.238227 5 6 0 2.197550 -0.666227 0.397543 6 6 0 2.197504 0.666362 0.397544 7 1 0 -0.438694 1.206218 -1.734423 8 1 0 -0.438646 -1.206297 -1.734397 9 1 0 2.988408 -1.263611 0.860756 10 1 0 2.988319 1.263801 0.860758 11 8 0 1.137237 -2.681718 -0.216253 12 8 0 1.137016 2.681772 -0.216235 13 6 0 -1.076196 -0.000031 1.419485 14 6 0 -1.350097 -1.135163 0.411867 15 6 0 -2.587938 -0.676279 -0.299895 16 6 0 -2.587928 0.676184 -0.299921 17 6 0 -1.350071 1.135079 0.411817 18 1 0 -1.743049 0.000001 2.293952 19 1 0 -0.049940 -0.000037 1.814337 20 1 0 -1.262729 -2.170367 0.734052 21 1 0 -3.265393 -1.349565 -0.790234 22 1 0 -3.265372 1.349465 -0.790282 23 1 0 -1.262745 2.170288 0.734017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501235 0.000000 3 C 2.584778 1.507185 0.000000 4 C 2.937502 2.584770 1.501228 0.000000 5 C 2.482336 2.947732 2.584703 1.499179 0.000000 6 C 1.499173 2.584703 2.947740 2.482344 1.332589 7 H 2.163850 1.103721 2.203243 3.430587 3.873127 8 H 3.430613 2.203252 1.103716 2.163851 3.433129 9 H 3.497294 4.038672 3.535762 2.192446 1.094024 10 H 2.192443 3.535765 4.038680 3.497302 2.136561 11 O 4.150700 3.695007 2.359940 1.213691 2.358647 12 O 1.213691 2.359934 3.695007 4.150700 3.565186 13 C 3.106652 2.528655 2.528670 3.106671 3.493651 14 C 3.635578 2.563728 1.775131 2.559039 3.578534 15 C 4.268841 2.912308 2.538366 3.774977 4.836054 16 C 3.774900 2.538301 2.912313 4.268846 5.018897 17 C 2.558922 1.775032 2.563685 3.635522 3.978759 18 H 4.082314 3.573140 3.573174 4.082368 4.423635 19 H 2.774545 2.708901 2.708892 2.774523 2.739037 20 H 4.447708 3.495725 2.382852 2.651701 3.788035 21 H 5.227294 3.802019 3.222988 4.404160 5.632186 22 H 4.404050 3.222904 3.802012 5.227283 5.942849 23 H 2.651577 2.382788 3.495700 4.447656 4.486945 6 7 8 9 10 6 C 0.000000 7 H 3.433114 0.000000 8 H 3.873153 2.412515 0.000000 9 H 2.136560 4.957826 4.299163 0.000000 10 H 1.094024 4.299152 4.957853 2.527412 0.000000 11 O 3.565186 4.461439 2.639135 2.568620 4.489274 12 O 2.358652 2.639133 4.461458 4.489277 2.568633 13 C 3.493645 3.436362 3.436353 4.292996 4.292986 14 C 3.978841 3.304433 2.332864 4.363556 4.977789 15 C 5.018921 3.197016 2.637834 5.726055 6.017115 16 C 4.836002 2.637790 3.197009 6.017100 5.725993 17 C 3.578434 2.332812 3.304386 4.977716 4.363456 18 H 4.423614 4.402738 4.402751 5.102690 5.102654 19 H 2.739050 3.768273 3.768245 3.426002 3.426020 20 H 4.487035 4.263066 2.775209 4.348612 5.466350 21 H 5.942897 3.926034 2.983701 6.468631 6.975986 22 H 5.632102 2.983626 3.926022 6.975948 6.468533 23 H 3.787920 2.775191 4.263043 5.466263 4.348486 11 12 13 14 15 11 O 0.000000 12 O 5.363490 0.000000 13 C 3.842704 3.842649 0.000000 14 C 2.995529 4.598830 1.542350 0.000000 15 C 4.231513 5.015854 2.387247 1.499810 0.000000 16 C 5.015910 4.231382 2.387249 2.306479 1.352463 17 C 4.598816 2.995382 1.542361 2.270242 2.306484 18 H 4.667847 4.667730 1.099720 2.232768 2.810558 19 H 3.567085 3.567098 1.099595 2.223925 3.371753 20 H 2.631425 5.495915 2.283632 1.087697 2.248894 21 H 4.635433 5.996863 3.390677 2.271426 1.073635 22 H 5.996908 4.635255 3.390678 3.359586 2.191583 23 H 5.495897 2.631245 2.283627 3.322261 3.305761 16 17 18 19 20 16 C 0.000000 17 C 1.499815 0.000000 18 H 2.810555 2.232771 0.000000 19 H 3.371757 2.223936 1.759730 0.000000 20 H 3.305768 3.322264 2.715602 2.710758 0.000000 21 H 2.191580 3.359589 3.694735 4.352489 2.647231 22 H 1.073635 2.271427 3.694728 4.352493 4.327053 23 H 2.248885 1.087703 2.715554 2.710775 4.340655 21 22 23 21 H 0.000000 22 H 2.699030 0.000000 23 H 4.327043 2.647216 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): 1.1544007 0.9688023 0.6174133 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 436.9622969125 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000199 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000027 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) = -0.592536360386E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=8.93D-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=4.42D-04 Max=4.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.42D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=3.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=7.84D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.17D-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 -0.001912992 0.001500330 0.003700170 2 6 -0.029964079 0.010436967 0.033651554 3 6 -0.029971418 -0.010439500 0.033656754 4 6 -0.001915342 -0.001500204 0.003701410 5 6 -0.000677071 0.000161352 -0.003140875 6 6 -0.000675711 -0.000161832 -0.003140883 7 1 0.000496720 -0.001072253 0.000524173 8 1 0.000496591 0.001072393 0.000524043 9 1 -0.000028281 0.000057976 -0.000175275 10 1 -0.000028093 -0.000058118 -0.000175276 11 8 0.003812839 -0.000897246 -0.002045340 12 8 0.003815251 0.000898533 -0.002045507 13 6 0.002759430 0.000000653 -0.002490212 14 6 0.031441907 0.005306562 -0.028922027 15 6 -0.002383542 0.002293464 -0.003689557 16 6 -0.002385961 -0.002294624 -0.003688978 17 6 0.031430729 -0.005304511 -0.028914720 18 1 -0.001717359 -0.000000204 -0.001985244 19 1 -0.000648890 0.000000308 0.001777136 20 1 0.000172671 0.000503718 -0.000776598 21 1 -0.001144604 -0.000476299 0.002215855 22 1 -0.001144880 0.000476152 0.002215771 23 1 0.000172083 -0.000503618 -0.000776374 ------------------------------------------------------------------- Cartesian Forces: Max 0.033656754 RMS 0.010884808 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 = 0.000009846 at pt 29 Maximum DWI gradient std dev = 0.001795824 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.48474 # 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 1.101191 1.469594 -0.236051 2 6 0 -0.113327 0.758824 -0.769644 3 6 0 -0.113278 -0.758865 -0.769642 4 6 0 1.101290 -1.469542 -0.236054 5 6 0 2.197193 -0.666139 0.395787 6 6 0 2.197148 0.666274 0.395788 7 1 0 -0.436150 1.199661 -1.730975 8 1 0 -0.436102 -1.199740 -1.730950 9 1 0 2.988321 -1.263215 0.859432 10 1 0 2.988234 1.263405 0.859434 11 8 0 1.138845 -2.682097 -0.217159 12 8 0 1.138625 2.682152 -0.217140 13 6 0 -1.074740 -0.000030 1.417841 14 6 0 -1.334155 -1.132538 0.396896 15 6 0 -2.589014 -0.675181 -0.301732 16 6 0 -2.589006 0.675085 -0.301757 17 6 0 -1.334136 1.132454 0.396850 18 1 0 -1.754334 0.000000 2.281018 19 1 0 -0.054149 -0.000035 1.825586 20 1 0 -1.261544 -2.167513 0.729033 21 1 0 -3.272756 -1.352683 -0.776043 22 1 0 -3.272736 1.352581 -0.776091 23 1 0 -1.261564 2.167435 0.728999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504981 0.000000 3 C 2.593392 1.517689 0.000000 4 C 2.939136 2.593381 1.504976 0.000000 5 C 2.482297 2.954192 2.589421 1.498560 0.000000 6 C 1.498555 2.589419 2.954203 2.482305 1.332413 7 H 2.161267 1.105762 2.205501 3.423910 3.865078 8 H 3.423936 2.205508 1.105757 2.161268 3.426658 9 H 3.497083 4.045090 3.539515 2.191699 1.094235 10 H 2.191696 3.539516 4.045101 3.497091 2.136318 11 O 4.151904 3.703121 2.360481 1.213283 2.357942 12 O 1.213283 2.360474 3.703123 4.151905 3.564730 13 C 3.103197 2.507044 2.507054 3.103215 3.491968 14 C 3.619754 2.535446 1.729446 2.538817 3.562015 15 C 4.268722 2.899024 2.520954 3.775403 4.836775 16 C 3.775329 2.520896 2.899026 4.268726 5.019278 17 C 2.538709 1.729360 2.535407 3.619704 3.962982 18 H 4.080364 3.546162 3.546191 4.080417 4.428590 19 H 2.782978 2.704549 2.704538 2.782957 2.748920 20 H 4.443248 3.482511 2.355595 2.646043 3.785239 21 H 5.233378 3.800065 3.214803 4.408801 5.636033 22 H 4.408693 3.214725 3.800055 5.233367 5.947155 23 H 2.645924 2.355539 3.482487 4.443198 4.483656 6 7 8 9 10 6 C 0.000000 7 H 3.426643 0.000000 8 H 3.865104 2.399402 0.000000 9 H 2.136316 4.950047 4.294273 0.000000 10 H 1.094234 4.294262 4.950075 2.526619 0.000000 11 O 3.564729 4.454245 2.639963 2.567652 4.488460 12 O 2.357947 2.639960 4.454264 4.488463 2.567666 13 C 3.491963 3.429592 3.429584 4.291378 4.291368 14 C 3.963058 3.282286 2.310572 4.349117 4.963620 15 C 5.019301 3.192584 2.636827 5.727194 6.017650 16 C 4.836725 2.636784 3.192578 6.017636 5.727136 17 C 3.561922 2.310527 3.282245 4.963552 4.349024 18 H 4.428569 4.390090 4.390103 5.109736 5.109701 19 H 2.748932 3.772840 3.772814 3.433031 3.433048 20 H 4.483743 4.250974 2.769377 4.346966 5.463406 21 H 5.947203 3.933534 2.996972 6.471775 6.979877 22 H 5.635951 2.996900 3.933521 6.979840 6.471680 23 H 3.785129 2.769362 4.250953 5.463322 4.346845 11 12 13 14 15 11 O 0.000000 12 O 5.364249 0.000000 13 C 3.842742 3.842688 0.000000 14 C 2.982269 4.587324 1.546673 0.000000 15 C 4.234595 5.017383 2.388679 1.507291 0.000000 16 C 5.017439 4.234467 2.388682 2.308737 1.350266 17 C 4.587313 2.982129 1.546684 2.264992 2.308741 18 H 4.669584 4.669470 1.098601 2.238104 2.796991 19 H 3.576240 3.576250 1.099027 2.227584 3.377402 20 H 2.630958 5.493205 2.281959 1.089386 2.247601 21 H 4.641327 6.004377 3.387340 2.276493 1.073071 22 H 6.004422 4.641152 3.387342 3.363006 2.191874 23 H 5.493190 2.630783 2.281953 3.317436 3.302271 16 17 18 19 20 16 C 0.000000 17 C 1.507295 0.000000 18 H 2.796989 2.238104 0.000000 19 H 3.377406 2.227596 1.760128 0.000000 20 H 3.302279 3.317439 2.711017 2.712599 0.000000 21 H 2.191872 3.363009 3.671645 4.354028 2.640867 22 H 1.073071 2.276493 3.671640 4.354032 4.324507 23 H 2.247592 1.089391 2.710971 2.712614 4.334948 21 22 23 21 H 0.000000 22 H 2.705264 0.000000 23 H 4.324496 2.640852 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): 1.1571664 0.9722216 0.6178721 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 437.3544888764 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000235 0.000000 0.000209 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) = -0.137074607596E-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=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.20D-05 Max=8.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=7.67D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.93D-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 -0.002202416 0.001485221 0.004243543 2 6 -0.025663338 0.008812370 0.030111811 3 6 -0.025671886 -0.008815436 0.030118398 4 6 -0.002204838 -0.001485222 0.004245037 5 6 -0.000636992 0.000160733 -0.003291654 6 6 -0.000635591 -0.000161236 -0.003291617 7 1 0.000332841 -0.001000593 0.000644927 8 1 0.000332676 0.001000643 0.000644929 9 1 0.000001687 0.000063672 -0.000234402 10 1 0.000001879 -0.000063817 -0.000234399 11 8 0.004040053 -0.000955537 -0.002378844 12 8 0.004042493 0.000956775 -0.002378927 13 6 0.002562545 0.000000675 -0.003432773 14 6 0.026543061 0.004136653 -0.025529144 15 6 -0.001601925 0.001611087 -0.003077554 16 6 -0.001604763 -0.001612201 -0.003076773 17 6 0.026530150 -0.004133823 -0.025520025 18 1 -0.001706332 -0.000000330 -0.002049928 19 1 -0.000699228 0.000000353 0.001662949 20 1 0.000179879 0.000418534 -0.000777253 21 1 -0.001059439 -0.000433153 0.002189390 22 1 -0.001059784 0.000432972 0.002189303 23 1 0.000179268 -0.000418339 -0.000776993 ------------------------------------------------------------------- Cartesian Forces: Max 0.030118398 RMS 0.009499003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010716 at pt 19 Maximum DWI gradient std dev = 0.001993128 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 2.79532 # 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 1.099724 1.470549 -0.233180 2 6 0 -0.128155 0.763900 -0.751704 3 6 0 -0.128113 -0.763943 -0.751697 4 6 0 1.099822 -1.470497 -0.233182 5 6 0 2.196804 -0.666039 0.393651 6 6 0 2.196760 0.666174 0.393652 7 1 0 -0.434184 1.192624 -1.726321 8 1 0 -0.434138 -1.192703 -1.726296 9 1 0 2.988516 -1.262705 0.857340 10 1 0 2.988430 1.262893 0.857342 11 8 0 1.140844 -2.682585 -0.218383 12 8 0 1.140626 2.682641 -0.218364 13 6 0 -1.073266 -0.000030 1.415380 14 6 0 -1.318901 -1.130312 0.381873 15 6 0 -2.589830 -0.674289 -0.303493 16 6 0 -2.589824 0.674192 -0.303517 17 6 0 -1.318890 1.130231 0.381834 18 1 0 -1.767335 -0.000003 2.265747 19 1 0 -0.059388 -0.000032 1.837690 20 1 0 -1.260272 -2.164959 0.723349 21 1 0 -3.280728 -1.355978 -0.759863 22 1 0 -3.280712 1.355875 -0.759912 23 1 0 -1.260297 2.164882 0.723318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508611 0.000000 3 C 2.601806 1.527843 0.000000 4 C 2.941045 2.601792 1.508608 0.000000 5 C 2.482239 2.960068 2.593578 1.497812 0.000000 6 C 1.497807 2.593573 2.960083 2.482248 1.332213 7 H 2.158608 1.107853 2.207199 3.416849 3.856295 8 H 3.416875 2.207204 1.107849 2.158608 3.419562 9 H 3.496776 4.050900 3.542758 2.190795 1.094452 10 H 2.190792 3.542757 4.050915 3.496785 2.135992 11 O 4.153364 3.711206 2.361327 1.212873 2.357137 12 O 1.212873 2.361318 3.711210 4.153364 3.564230 13 C 3.098747 2.484567 2.484572 3.098764 3.490109 14 C 3.604513 2.508169 1.684395 2.518777 3.546248 15 C 4.268264 2.886022 2.503793 3.775238 4.837143 16 C 3.775168 2.503743 2.886022 4.268269 5.019370 17 C 2.518681 1.684327 2.508135 3.604469 3.948017 18 H 4.077644 3.517878 3.517900 4.077693 4.434270 19 H 2.791889 2.700607 2.700594 2.791870 2.760293 20 H 4.438630 3.469248 2.328173 2.639558 3.782438 21 H 5.239752 3.799034 3.207734 4.413584 5.640033 22 H 4.413480 3.207665 3.799023 5.239741 5.951641 23 H 2.639447 2.328129 3.469226 4.438584 4.480440 6 7 8 9 10 6 C 0.000000 7 H 3.419547 0.000000 8 H 3.856323 2.385328 0.000000 9 H 2.135991 4.941541 4.288897 0.000000 10 H 1.094451 4.288886 4.941570 2.525598 0.000000 11 O 3.564229 4.446554 2.640856 2.566541 4.487489 12 O 2.357143 2.640854 4.446575 4.487492 2.566555 13 C 3.490104 3.420692 3.420684 4.289968 4.289959 14 C 3.948085 3.259332 2.287154 4.335601 4.950414 15 C 5.019392 3.186945 2.634413 5.728151 6.018073 16 C 4.837096 2.634374 3.186939 6.018059 5.728095 17 C 3.546165 2.287120 3.259298 4.950353 4.335518 18 H 4.434251 4.374501 4.374511 5.118217 5.118184 19 H 2.760304 3.776914 3.776889 3.441678 3.441693 20 H 4.480522 4.237531 2.761981 4.345597 5.460731 21 H 5.951687 3.941095 3.010602 6.475142 6.983995 22 H 5.639955 3.010534 3.941082 6.983958 6.475052 23 H 3.782334 2.761970 4.237514 5.460652 4.345483 11 12 13 14 15 11 O 0.000000 12 O 5.365226 0.000000 13 C 3.842859 3.842806 0.000000 14 C 2.969883 4.576917 1.551132 0.000000 15 C 4.237739 5.019216 2.389375 1.514247 0.000000 16 C 5.019272 4.237614 2.389378 2.311112 1.348481 17 C 4.576912 2.969753 1.551141 2.260543 2.311115 18 H 4.671686 4.671576 1.097660 2.242247 2.780675 19 H 3.586653 3.586659 1.098314 2.232333 3.382665 20 H 2.630619 5.490934 2.280525 1.091117 2.245935 21 H 4.647945 6.012656 3.382775 2.281064 1.072527 22 H 6.012701 4.647775 3.382778 3.366526 2.192533 23 H 5.490921 2.630450 2.280520 3.313355 3.298923 16 17 18 19 20 16 C 0.000000 17 C 1.514249 0.000000 18 H 2.780673 2.242245 0.000000 19 H 3.382669 2.232344 1.760772 0.000000 20 H 3.298930 3.313358 2.706129 2.714919 0.000000 21 H 2.192530 3.366528 3.644632 4.354642 2.633745 22 H 1.072526 2.281061 3.644629 4.354646 4.321864 23 H 2.245927 1.091122 2.706086 2.714933 4.329840 21 22 23 21 H 0.000000 22 H 2.711852 0.000000 23 H 4.321854 2.633731 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): 1.1599556 0.9756582 0.6182460 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 437.7619975340 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000280 0.000000 0.000229 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) = -0.202539132209E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.26D-02 Max=9.51D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=4.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323284 0.001456943 0.004580712 2 6 -0.019627186 0.006852791 0.024668213 3 6 -0.019635670 -0.006855970 0.024675146 4 6 -0.002325706 -0.001457091 0.004582444 5 6 -0.000563632 0.000147668 -0.003291273 6 6 -0.000562203 -0.000148191 -0.003291209 7 1 0.000225028 -0.000876632 0.000662256 8 1 0.000224837 0.000876573 0.000662373 9 1 0.000048374 0.000068439 -0.000308432 10 1 0.000048567 -0.000068585 -0.000308425 11 8 0.004171692 -0.001046112 -0.002647181 12 8 0.004174111 0.001047207 -0.002647181 13 6 0.001964938 0.000000688 -0.003998313 14 6 0.020036363 0.002537940 -0.020349196 15 6 -0.000989100 0.001029752 -0.002403768 16 6 -0.000992381 -0.001030814 -0.002402705 17 6 0.020022979 -0.002534577 -0.020339392 18 1 -0.001592294 -0.000000458 -0.001976074 19 1 -0.000724810 0.000000386 0.001444344 20 1 0.000138540 0.000284312 -0.000702795 21 1 -0.000928317 -0.000356211 0.002046511 22 1 -0.000928752 0.000355985 0.002046444 23 1 0.000137907 -0.000284045 -0.000702500 ------------------------------------------------------------------- Cartesian Forces: Max 0.024675146 RMS 0.007531924 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 = 0.000011847 at pt 19 Maximum DWI gradient std dev = 0.002728477 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31054 NET REACTION COORDINATE UP TO THIS POINT = 3.10586 # 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 1.097772 1.471807 -0.229165 2 6 0 -0.142082 0.768833 -0.733227 3 6 0 -0.142046 -0.768879 -0.733214 4 6 0 1.097868 -1.471755 -0.229165 5 6 0 2.196381 -0.665924 0.390877 6 6 0 2.196338 0.666058 0.390878 7 1 0 -0.432297 1.184822 -1.720516 8 1 0 -0.432253 -1.184902 -1.720489 9 1 0 2.989396 -1.261971 0.853678 10 1 0 2.989312 1.262158 0.853681 11 8 0 1.143581 -2.683324 -0.220169 12 8 0 1.143364 2.683380 -0.220150 13 6 0 -1.072056 -0.000029 1.411806 14 6 0 -1.304773 -1.128853 0.366994 15 6 0 -2.590489 -0.673566 -0.305218 16 6 0 -2.590485 0.673468 -0.305241 17 6 0 -1.304773 1.128774 0.366963 18 1 0 -1.783037 -0.000009 2.247197 19 1 0 -0.066367 -0.000028 1.851042 20 1 0 -1.259288 -2.163128 0.716961 21 1 0 -3.289935 -1.359485 -0.740578 22 1 0 -3.289924 1.359380 -0.740627 23 1 0 -1.259320 2.163054 0.716933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511783 0.000000 3 C 2.609959 1.537711 0.000000 4 C 2.943562 2.609940 1.511783 0.000000 5 C 2.482194 2.964885 2.596617 1.496846 0.000000 6 C 1.496840 2.596609 2.964905 2.482204 1.331982 7 H 2.155829 1.109960 2.208157 3.409242 3.846191 8 H 3.409270 2.208159 1.109958 2.155830 3.411293 9 H 3.496332 4.055686 3.545038 2.189621 1.094683 10 H 2.189619 3.545035 4.055706 3.496341 2.135516 11 O 4.155393 3.719347 2.362446 1.212464 2.356198 12 O 1.212464 2.362437 3.719355 4.155395 3.563712 13 C 3.093096 2.461131 2.461130 3.093111 3.488322 14 C 3.590412 2.482649 1.640724 2.499134 3.531706 15 C 4.267514 2.873744 2.487396 3.774502 4.837223 16 C 3.774437 2.487357 2.873740 4.267519 5.019227 17 C 2.499053 1.640679 2.482622 3.590377 3.934412 18 H 4.074024 3.488090 3.488103 4.074067 4.441299 19 H 2.801567 2.697281 2.697265 2.801550 2.774081 20 H 4.434370 3.456529 2.301124 2.632363 3.780159 21 H 5.246879 3.799839 3.202824 4.418933 5.644545 22 H 4.418836 3.202766 3.799826 5.246869 5.956651 23 H 2.632262 2.301095 3.456510 4.434329 4.477868 6 7 8 9 10 6 C 0.000000 7 H 3.411278 0.000000 8 H 3.846220 2.369723 0.000000 9 H 2.135515 4.931659 4.282518 0.000000 10 H 1.094683 4.282509 4.931689 2.524129 0.000000 11 O 3.563711 4.438128 2.641871 2.565234 4.486280 12 O 2.356204 2.641871 4.438152 4.486284 2.565251 13 C 3.488318 3.409488 3.409479 4.289452 4.289444 14 C 3.934470 3.236047 2.263187 4.323710 4.938923 15 C 5.019248 3.180325 2.631053 5.729256 6.018659 16 C 4.837180 2.631019 3.180319 6.018646 5.729206 17 C 3.531637 2.263167 3.236023 4.938871 4.323639 18 H 4.441282 4.355578 4.355585 5.129382 5.129353 19 H 2.774091 3.780714 3.780691 3.453248 3.453262 20 H 4.477943 4.223029 2.753557 4.345353 5.459110 21 H 5.956695 3.949667 3.026062 6.479288 6.988821 22 H 5.644472 3.026001 3.949656 6.988787 6.479203 23 H 3.780063 2.753554 4.223017 5.459037 4.345249 11 12 13 14 15 11 O 0.000000 12 O 5.366705 0.000000 13 C 3.843496 3.843443 0.000000 14 C 2.958982 4.568504 1.555645 0.000000 15 C 4.241419 5.021751 2.389030 1.520599 0.000000 16 C 5.021807 4.241299 2.389033 2.313724 1.347034 17 C 4.568507 2.958864 1.555652 2.257627 2.313725 18 H 4.674737 4.674633 1.096983 2.244590 2.760521 19 H 3.599162 3.599161 1.097423 2.238368 3.387374 20 H 2.631082 5.489951 2.279663 1.092828 2.244046 21 H 4.656118 6.022437 3.376369 2.284902 1.072030 22 H 6.022482 4.655954 3.376374 3.370304 2.193549 23 H 5.489943 2.630922 2.279659 3.310766 3.295940 16 17 18 19 20 16 C 0.000000 17 C 1.520598 0.000000 18 H 2.760522 2.244586 0.000000 19 H 3.387378 2.238378 1.761788 0.000000 20 H 3.295947 3.310769 2.700929 2.718125 0.000000 21 H 2.193547 3.370304 3.611885 4.353850 2.625603 22 H 1.072030 2.284897 3.611888 4.353855 4.319272 23 H 2.244039 1.092831 2.700894 2.718136 4.326183 21 22 23 21 H 0.000000 22 H 2.718865 0.000000 23 H 4.319262 2.625591 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): 1.1626722 0.9790082 0.6184337 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 438.1716388074 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000345 0.000000 0.000247 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) = -0.251262034992E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=1.26D-02 Max=9.29D-02 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=4.26D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.72D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.07D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=3.24D-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 -0.002136402 0.001433776 0.004565185 2 6 -0.011926970 0.004497913 0.017192340 3 6 -0.011933242 -0.004500394 0.017197688 4 6 -0.002138609 -0.001434074 0.004567042 5 6 -0.000405295 0.000115991 -0.003054489 6 6 -0.000403892 -0.000116534 -0.003054475 7 1 0.000189321 -0.000685538 0.000561955 8 1 0.000189155 0.000685388 0.000562112 9 1 0.000117981 0.000072583 -0.000393854 10 1 0.000118168 -0.000072724 -0.000393853 11 8 0.004167065 -0.001182057 -0.002789801 12 8 0.004169413 0.001182878 -0.002789746 13 6 0.000802873 0.000000685 -0.003948047 14 6 0.011956347 0.000645370 -0.013368737 15 6 -0.000638112 0.000513805 -0.001635184 16 6 -0.000641742 -0.000514817 -0.001633781 17 6 0.011944783 -0.000642098 -0.013360388 18 1 -0.001331652 -0.000000539 -0.001696920 19 1 -0.000712205 0.000000388 0.001092179 20 1 0.000044041 0.000112787 -0.000538416 21 1 -0.000736962 -0.000228883 0.001728662 22 1 -0.000737493 0.000228604 0.001728656 23 1 0.000043429 -0.000112510 -0.000538128 ------------------------------------------------------------------- Cartesian Forces: Max 0.017197688 RMS 0.005001853 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 = 0.000012613 at pt 19 Maximum DWI gradient std dev = 0.004893945 at pt 49 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31031 NET REACTION COORDINATE UP TO THIS POINT = 3.41617 # 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 1.095127 1.473939 -0.222758 2 6 0 -0.153628 0.773477 -0.714075 3 6 0 -0.153598 -0.773526 -0.714056 4 6 0 1.095220 -1.473888 -0.222756 5 6 0 2.196064 -0.665795 0.386761 6 6 0 2.196023 0.665928 0.386762 7 1 0 -0.428989 1.175763 -1.713511 8 1 0 -0.428947 -1.175845 -1.713482 9 1 0 2.992537 -1.260647 0.845796 10 1 0 2.992456 1.260832 0.845799 11 8 0 1.148192 -2.684820 -0.223282 12 8 0 1.147978 2.684877 -0.223263 13 6 0 -1.072416 -0.000028 1.406460 14 6 0 -1.293452 -1.129083 0.352992 15 6 0 -2.591408 -0.673040 -0.306889 16 6 0 -2.591410 0.672941 -0.306910 17 6 0 -1.293468 1.129009 0.352971 18 1 0 -1.803865 -0.000018 2.223728 19 1 0 -0.077139 -0.000021 1.866174 20 1 0 -1.259804 -2.163044 0.709909 21 1 0 -3.302053 -1.362998 -0.716075 22 1 0 -3.302051 1.362887 -0.716123 23 1 0 -1.259846 2.162975 0.709884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513746 0.000000 3 C 2.617592 1.547003 0.000000 4 C 2.947827 2.617569 1.513747 0.000000 5 C 2.482345 2.967220 2.596982 1.495454 0.000000 6 C 1.495449 2.596973 2.967246 2.482355 1.331722 7 H 2.152715 1.111993 2.207821 3.400913 3.833194 8 H 3.400943 2.207821 1.111993 2.152714 3.400272 9 H 3.495702 4.058228 3.545221 2.187941 1.094957 10 H 2.187941 3.545217 4.058253 3.495712 2.134677 11 O 4.159098 3.727658 2.364014 1.212091 2.355133 12 O 1.212091 2.364005 3.727671 4.159099 3.563371 13 C 3.086288 2.437037 2.437030 3.086301 3.487979 14 C 3.579459 2.461213 1.601337 2.481156 3.520299 15 C 4.266982 2.863736 2.473621 3.773548 4.837467 16 C 3.773491 2.473595 2.863732 4.266989 5.019293 17 C 2.481094 1.601319 2.461197 3.579436 3.924193 18 H 4.069643 3.457204 3.457206 4.069677 4.451644 19 H 2.812544 2.694779 2.694762 2.812532 2.792735 20 H 4.432067 3.445942 2.276429 2.625060 3.780107 21 H 5.256117 3.804880 3.203162 4.426248 5.650808 22 H 4.426163 3.203120 3.804868 5.256111 5.963319 23 H 2.624974 2.276418 3.445929 4.432034 4.477684 6 7 8 9 10 6 C 0.000000 7 H 3.400259 0.000000 8 H 3.833225 2.351608 0.000000 9 H 2.134675 4.918636 4.273599 0.000000 10 H 1.094957 4.273592 4.918669 2.521478 0.000000 11 O 3.563371 4.428587 2.642928 2.563748 4.484686 12 O 2.355140 2.642932 4.428614 4.484690 2.563766 13 C 3.487976 3.395688 3.395679 4.292709 4.292703 14 C 3.924238 3.214039 2.240507 4.316233 4.931892 15 C 5.019311 3.173754 2.628223 5.731876 6.020638 16 C 4.837431 2.628197 3.173752 6.020627 5.731833 17 C 3.520246 2.240503 3.214028 4.931852 4.316178 18 H 4.451632 4.332965 4.332965 5.147169 5.147147 19 H 2.792743 3.784231 3.784212 3.471780 3.471791 20 H 4.477750 4.208426 2.745488 4.349160 5.461054 21 H 5.963357 3.961651 3.047062 6.486276 6.996054 22 H 5.650746 3.047012 3.961643 6.996025 6.486204 23 H 3.780025 2.745497 4.208422 5.460990 4.349069 11 12 13 14 15 11 O 0.000000 12 O 5.369697 0.000000 13 C 3.846461 3.846409 0.000000 14 C 2.951955 4.564969 1.559941 0.000000 15 C 4.247217 5.026490 2.386596 1.525813 0.000000 16 C 5.026547 4.247105 2.386601 2.316776 1.345981 17 C 4.564982 2.951851 1.559945 2.258092 2.316775 18 H 4.680882 4.680790 1.096788 2.243872 2.734447 19 H 3.615993 3.615983 1.096318 2.245866 3.390678 20 H 2.634680 5.492774 2.280118 1.094348 2.242133 21 H 4.668484 6.035804 3.366619 2.287378 1.071677 22 H 6.035850 4.668332 3.366625 3.374521 2.194877 23 H 5.492773 2.634532 2.280116 3.311517 3.293913 16 17 18 19 20 16 C 0.000000 17 C 1.525810 0.000000 18 H 2.734452 2.243867 0.000000 19 H 3.390682 2.245873 1.763356 0.000000 20 H 3.293919 3.311518 2.695614 2.722924 0.000000 21 H 2.194875 3.374519 3.569976 4.350377 2.616158 22 H 1.071678 2.287372 3.569986 4.350383 4.317005 23 H 2.242127 1.094350 2.695592 2.722930 4.326019 21 22 23 21 H 0.000000 22 H 2.725885 0.000000 23 H 4.316996 2.616150 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): 1.1649557 0.9817540 0.6180647 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 438.5257792368 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000452 0.000000 0.000242 Rot= 1.000000 0.000000 -0.000086 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) = -0.279806775228E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=8.29D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-05 Max=6.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.80D-08 Max=7.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.11D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=3.64D-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 -0.001352929 0.001415083 0.003813984 2 6 -0.003518748 0.001866592 0.008164605 3 6 -0.003520239 -0.001867169 0.008165977 4 6 -0.001354406 -0.001415470 0.003815534 5 6 -0.000015523 0.000051214 -0.002383290 6 6 -0.000014355 -0.000051789 -0.002383537 7 1 0.000222491 -0.000403080 0.000352103 8 1 0.000222461 0.000402962 0.000352152 9 1 0.000210754 0.000074501 -0.000467188 10 1 0.000210910 -0.000074615 -0.000467221 11 8 0.003895582 -0.001323796 -0.002641871 12 8 0.003897811 0.001324179 -0.002641881 13 6 -0.001144311 0.000000618 -0.002784790 14 6 0.003153978 -0.000957844 -0.005269290 15 6 -0.000747885 0.000055683 -0.000752351 16 6 -0.000751391 -0.000056733 -0.000750699 17 6 0.003147423 0.000959930 -0.005265351 18 1 -0.000843451 -0.000000451 -0.001094150 19 1 -0.000631898 0.000000315 0.000564201 20 1 -0.000090768 -0.000043212 -0.000277108 21 1 -0.000441845 -0.000023929 0.001113484 22 1 -0.000442413 0.000023612 0.001113621 23 1 -0.000091249 0.000043396 -0.000276935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165977 RMS 0.002272875 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 = 0.000010546 at pt 33 Maximum DWI gradient std dev = 0.013141505 at pt 37 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30816 NET REACTION COORDINATE UP TO THIS POINT = 3.72433 # 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 1.093131 1.478551 -0.212382 2 6 0 -0.157206 0.776517 -0.696866 3 6 0 -0.157176 -0.776563 -0.696848 4 6 0 1.093221 -1.478501 -0.212376 5 6 0 2.197712 -0.665745 0.380219 6 6 0 2.197674 0.665876 0.380217 7 1 0 -0.420370 1.167096 -1.705651 8 1 0 -0.420325 -1.167178 -1.705624 9 1 0 3.004138 -1.257869 0.826203 10 1 0 3.004062 1.258050 0.826202 11 8 0 1.158183 -2.688655 -0.229731 12 8 0 1.157974 2.688712 -0.229713 13 6 0 -1.081192 -0.000026 1.400542 14 6 0 -1.292441 -1.132124 0.344526 15 6 0 -2.595246 -0.672928 -0.308116 16 6 0 -2.595258 0.672824 -0.308132 17 6 0 -1.292471 1.132054 0.344512 18 1 0 -1.831534 -0.000029 2.200894 19 1 0 -0.096221 -0.000012 1.879721 20 1 0 -1.266153 -2.165952 0.704484 21 1 0 -3.318336 -1.364301 -0.691905 22 1 0 -3.318356 1.364177 -0.691942 23 1 0 -1.266211 2.165887 0.704463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513578 0.000000 3 C 2.623645 1.553080 0.000000 4 C 2.957052 2.623624 1.513579 0.000000 5 C 2.483804 2.964097 2.591882 1.493868 0.000000 6 C 1.493864 2.591874 2.964122 2.483815 1.331621 7 H 2.148847 1.113308 2.205622 3.394114 3.816348 8 H 3.394142 2.205623 1.113309 2.148845 3.384715 9 H 3.495512 4.056176 3.541927 2.186077 1.095370 10 H 2.186078 3.541925 4.056200 3.495522 2.133094 11 O 4.167750 3.735757 2.367375 1.212021 2.354745 12 O 1.212021 2.367367 3.735769 4.167752 3.564471 13 C 3.084703 2.419894 2.419888 3.084714 3.497921 14 C 3.580045 2.452787 1.581046 2.474166 3.521356 15 C 4.271083 2.862875 2.471039 3.776626 4.842138 16 C 3.776583 2.471025 2.862877 4.271094 5.023759 17 C 2.474123 1.581044 2.452783 3.580035 3.926160 18 H 4.069860 3.435609 3.435606 4.069883 4.471338 19 H 2.824464 2.691749 2.691738 2.824460 2.820254 20 H 4.437259 3.442625 2.263617 2.622950 3.788685 21 H 5.269989 3.817835 3.215336 4.439011 5.662527 22 H 4.438949 3.215313 3.817833 5.269991 5.974706 23 H 2.622885 2.263617 3.442621 4.437237 4.485759 6 7 8 9 10 6 C 0.000000 7 H 3.384705 0.000000 8 H 3.816378 2.334274 0.000000 9 H 2.133092 4.900816 4.259733 0.000000 10 H 1.095370 4.259729 4.900847 2.515919 0.000000 11 O 3.564472 4.420066 2.642885 2.563142 4.483163 12 O 2.354752 2.642893 4.420094 4.483167 2.563160 13 C 3.497920 3.383386 3.383380 4.312998 4.312995 14 C 3.926191 3.201585 2.228213 4.325322 4.940130 15 C 5.023771 3.173149 2.632032 5.742990 6.030556 16 C 4.842114 2.632016 3.173157 6.030550 5.742961 17 C 3.521322 2.228219 3.201588 4.940102 4.325286 18 H 4.471332 4.314471 4.314468 5.182245 5.182233 19 H 2.820260 3.784456 3.784445 3.507753 3.507759 20 H 4.485810 4.199204 2.742553 4.367473 5.474792 21 H 5.974732 3.979178 3.076516 6.503050 7.010998 22 H 5.662485 3.076486 3.979182 7.010979 6.502999 23 H 3.788623 2.742568 4.199210 5.474742 4.367404 11 12 13 14 15 11 O 0.000000 12 O 5.377367 0.000000 13 C 3.860222 3.860170 0.000000 14 C 2.959412 4.575267 1.562511 0.000000 15 C 4.261165 5.039190 2.380057 1.527778 0.000000 16 C 5.039247 4.261070 2.380061 2.319727 1.345752 17 C 4.575290 2.959325 1.562512 2.264178 2.319721 18 H 4.698410 4.698334 1.097076 2.240170 2.707615 19 H 3.640346 3.640323 1.095345 2.251542 3.388890 20 H 2.650166 5.506077 2.282529 1.095017 2.240751 21 H 4.691134 6.056227 3.353266 2.287432 1.071517 22 H 6.056276 4.691011 3.353274 3.377886 2.195451 23 H 5.506086 2.650039 2.282529 3.317697 3.294013 16 17 18 19 20 16 C 0.000000 17 C 1.527773 0.000000 18 H 2.707621 2.240168 0.000000 19 H 3.388893 2.251545 1.764785 0.000000 20 H 3.294018 3.317698 2.692605 2.727860 0.000000 21 H 2.195450 3.377880 3.527052 4.342415 2.608448 22 H 1.071517 2.287428 3.527066 4.342421 4.315478 23 H 2.240748 1.095018 2.692598 2.727861 4.331839 21 22 23 21 H 0.000000 22 H 2.728478 0.000000 23 H 4.315470 2.608445 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): 1.1650924 0.9804971 0.6156676 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 438.4946425631 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000530 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000118 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) = -0.291606583802E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=8.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=6.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.90D-08 Max=8.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=4.07D-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 0.000057973 0.001159262 0.001827994 2 6 0.000353433 0.000321068 0.002362196 3 6 0.000354598 -0.000319892 0.002361322 4 6 0.000057714 -0.001159426 0.001828428 5 6 0.000747273 -0.000048051 -0.001251173 6 6 0.000747718 0.000047488 -0.001251828 7 1 0.000171630 -0.000115233 0.000173397 8 1 0.000171740 0.000115347 0.000173327 9 1 0.000195746 0.000070436 -0.000395969 10 1 0.000195813 -0.000070505 -0.000396088 11 8 0.003039622 -0.000899580 -0.001877093 12 8 0.003041717 0.000899657 -0.001877382 13 6 -0.002745853 0.000000378 -0.000442119 14 6 -0.001296044 -0.000587166 -0.000480072 15 6 -0.001252497 -0.000110314 -0.000268950 16 6 -0.001254649 0.000109053 -0.000267694 17 6 -0.001298073 0.000587740 -0.000479717 18 1 -0.000324535 -0.000000121 -0.000300392 19 1 -0.000429282 0.000000132 0.000115195 20 1 -0.000150005 -0.000037716 -0.000047636 21 1 -0.000116731 0.000104396 0.000270796 22 1 -0.000117049 -0.000104718 0.000271086 23 1 -0.000150258 0.000037765 -0.000047627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041717 RMS 0.001001109 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 = 0.000002170 at pt 32 Maximum DWI gradient std dev = 0.028999051 at pt 35 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29441 NET REACTION COORDINATE UP TO THIS POINT = 4.01874 # 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 1.095097 1.482646 -0.205087 2 6 0 -0.156262 0.777675 -0.683978 3 6 0 -0.156228 -0.777715 -0.683963 4 6 0 1.095186 -1.482596 -0.205080 5 6 0 2.203694 -0.665802 0.373684 6 6 0 2.203658 0.665930 0.373679 7 1 0 -0.413265 1.162940 -1.696948 8 1 0 -0.413213 -1.163011 -1.696926 9 1 0 3.019974 -1.255745 0.804883 10 1 0 3.019903 1.255923 0.804873 11 8 0 1.171051 -2.691934 -0.237372 12 8 0 1.170853 2.691992 -0.237356 13 6 0 -1.098681 -0.000025 1.400929 14 6 0 -1.300575 -1.133570 0.343954 15 6 0 -2.602515 -0.672991 -0.310494 16 6 0 -2.602538 0.672877 -0.310504 17 6 0 -1.300616 1.133503 0.343942 18 1 0 -1.857220 -0.000033 2.193400 19 1 0 -0.118450 -0.000005 1.889162 20 1 0 -1.277105 -2.167355 0.704108 21 1 0 -3.328927 -1.363758 -0.688300 22 1 0 -3.328969 1.363618 -0.688322 23 1 0 -1.277178 2.167292 0.704086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514008 0.000000 3 C 2.627616 1.555390 0.000000 4 C 2.965242 2.627602 1.514009 0.000000 5 C 2.485919 2.961701 2.588508 1.493623 0.000000 6 C 1.493620 2.588503 2.961718 2.485927 1.331732 7 H 2.145465 1.113817 2.204166 3.391158 3.805298 8 H 3.391178 2.204167 1.113818 2.145463 3.373847 9 H 3.496280 4.054625 3.540259 2.185473 1.095572 10 H 2.185475 3.540258 4.054642 3.496287 2.131936 11 O 4.175396 3.741578 2.371781 1.212146 2.354772 12 O 1.212146 2.371774 3.741586 4.175398 3.565798 13 C 3.096815 2.416569 2.416567 3.096827 3.521957 14 C 3.589607 2.453356 1.578853 2.482525 3.535477 15 C 4.281380 2.868462 2.476847 3.786763 4.854668 16 C 3.786732 2.476838 2.868470 4.281395 5.035875 17 C 2.482493 1.578853 2.453358 3.589605 3.939362 18 H 4.082555 3.431820 3.431819 4.082573 4.499516 19 H 2.838455 2.688357 2.688351 2.838456 2.851721 20 H 4.447076 3.443294 2.261461 2.631213 3.805234 21 H 5.282755 3.827735 3.226374 4.452011 5.676694 22 H 4.451970 3.226362 3.827742 5.282765 5.988051 23 H 2.631164 2.261462 3.443295 4.447064 4.500229 6 7 8 9 10 6 C 0.000000 7 H 3.373840 0.000000 8 H 3.805318 2.325951 0.000000 9 H 2.131934 4.888387 4.249050 0.000000 10 H 1.095572 4.249047 4.888408 2.511668 0.000000 11 O 3.565797 4.415933 2.641552 2.562704 4.482199 12 O 2.354778 2.641560 4.415955 4.482203 2.562717 13 C 3.521957 3.379220 3.379218 4.346887 4.346887 14 C 3.939382 3.197899 2.225640 4.346784 4.958695 15 C 5.035881 3.175801 2.637302 5.761602 6.047838 16 C 4.854654 2.637291 3.175814 6.047835 5.761583 17 C 3.535455 2.225644 3.197906 4.958676 4.346760 18 H 4.499514 4.309562 4.309561 5.224157 5.224152 19 H 2.851726 3.781473 3.781467 3.549965 3.549971 20 H 4.500266 4.195492 2.742258 4.393868 5.494840 21 H 5.988065 3.987814 3.091766 6.523021 7.028509 22 H 5.676669 3.091752 3.987827 7.028499 6.522990 23 H 3.805191 2.742269 4.195500 5.494804 4.393820 11 12 13 14 15 11 O 0.000000 12 O 5.383926 0.000000 13 C 3.883567 3.883519 0.000000 14 C 2.979156 4.591383 1.562972 0.000000 15 C 4.280337 5.056359 2.375578 1.528229 0.000000 16 C 5.056409 4.280263 2.375580 2.320921 1.345868 17 C 4.591408 2.979086 1.562973 2.267073 2.320915 18 H 4.724977 4.724913 1.096992 2.239466 2.697744 19 H 3.664893 3.664863 1.095091 2.251679 3.385554 20 H 2.674890 5.521965 2.283575 1.094976 2.240369 21 H 4.713511 6.074576 3.346437 2.287520 1.071247 22 H 6.074622 4.713421 3.346441 3.378745 2.195054 23 H 5.521979 2.674786 2.283575 3.320532 3.294404 16 17 18 19 20 16 C 0.000000 17 C 1.528226 0.000000 18 H 2.697747 2.239466 0.000000 19 H 3.385556 2.251680 1.765187 0.000000 20 H 3.294408 3.320532 2.692918 2.728414 0.000000 21 H 2.195052 3.378739 3.511390 4.337083 2.606634 22 H 1.071247 2.287517 3.511396 4.337086 4.314715 23 H 2.240367 1.094977 2.692917 2.728412 4.334647 21 22 23 21 H 0.000000 22 H 2.727375 0.000000 23 H 4.314710 2.606633 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): 1.1640899 0.9740078 0.6119549 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 438.0526730322 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000461 0.000000 -0.000177 Rot= 1.000000 0.000000 -0.000042 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) = -0.297699239977E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=8.11D-02 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=4.24D-04 Max=3.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=6.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.96D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416914 0.000462962 0.000650761 2 6 0.000004242 0.000128687 0.001600808 3 6 0.000004746 -0.000127678 0.001600433 4 6 0.000416803 -0.000462732 0.000650757 5 6 0.000925534 -0.000042940 -0.000782096 6 6 0.000925636 0.000042610 -0.000782504 7 1 0.000047362 -0.000037446 0.000115858 8 1 0.000047421 0.000037573 0.000115823 9 1 0.000096544 0.000041635 -0.000225836 10 1 0.000096550 -0.000041690 -0.000225928 11 8 0.002088623 -0.000101224 -0.001247796 12 8 0.002090461 0.000101330 -0.001248124 13 6 -0.002317832 0.000000130 0.000354837 14 6 -0.001094461 -0.000056369 0.000170613 15 6 -0.000875975 -0.000009390 -0.000464880 16 6 -0.000876977 0.000008192 -0.000464317 17 6 -0.001095618 0.000056527 0.000170792 18 1 -0.000249033 -0.000000037 -0.000063723 19 1 -0.000264591 0.000000050 0.000106365 20 1 -0.000120666 -0.000003443 0.000013143 21 1 -0.000072342 0.000006663 -0.000029136 22 1 -0.000072504 -0.000006865 -0.000028989 23 1 -0.000120834 0.000003457 0.000013139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317832 RMS 0.000679573 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 = 0.000000188 at pt 32 Maximum DWI gradient std dev = 0.014575678 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30618 NET REACTION COORDINATE UP TO THIS POINT = 4.32493 # 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 1.098367 1.483819 -0.200826 2 6 0 -0.156936 0.778323 -0.670491 3 6 0 -0.156898 -0.778354 -0.670479 4 6 0 1.098455 -1.483767 -0.200819 5 6 0 2.211791 -0.665760 0.367085 6 6 0 2.211755 0.665885 0.367078 7 1 0 -0.410919 1.160093 -1.686245 8 1 0 -0.410863 -1.160153 -1.686228 9 1 0 3.034204 -1.255194 0.787185 10 1 0 3.034135 1.255370 0.787170 11 8 0 1.183453 -2.692158 -0.245324 12 8 0 1.183267 2.692218 -0.245310 13 6 0 -1.118383 -0.000024 1.405352 14 6 0 -1.309686 -1.133924 0.346770 15 6 0 -2.608609 -0.673009 -0.315541 16 6 0 -2.608638 0.672886 -0.315547 17 6 0 -1.309736 1.133857 0.346759 18 1 0 -1.884531 -0.000036 2.190498 19 1 0 -0.142389 -0.000001 1.902029 20 1 0 -1.288950 -2.167571 0.707093 21 1 0 -3.333859 -1.363743 -0.695561 22 1 0 -3.333916 1.363586 -0.695574 23 1 0 -1.289038 2.167509 0.707072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514627 0.000000 3 C 2.629390 1.556677 0.000000 4 C 2.967587 2.629382 1.514628 0.000000 5 C 2.486549 2.961892 2.588417 1.493709 0.000000 6 C 1.493708 2.588414 2.961902 2.486554 1.331645 7 H 2.142245 1.114456 2.203153 3.387432 3.798488 8 H 3.387445 2.203154 1.114456 2.142243 3.367318 9 H 3.496544 4.055044 3.540521 2.185297 1.095573 10 H 2.185297 3.540520 4.055054 3.496548 2.131539 11 O 4.177081 3.744550 2.374857 1.212194 2.353468 12 O 1.212194 2.374851 3.744554 4.177084 3.564955 13 C 3.113772 2.416471 2.416470 3.113784 3.551233 14 C 3.598772 2.453638 1.578020 2.494271 3.552519 15 C 4.290308 2.871072 2.479510 3.796421 4.868499 16 C 3.796401 2.479505 2.871081 4.290321 5.049207 17 C 2.494249 1.578020 2.453642 3.598775 3.954767 18 H 4.100968 3.431572 3.431572 4.100983 4.532976 19 H 2.857130 2.687724 2.687721 2.857136 2.888157 20 H 4.456035 3.443470 2.260347 2.644162 3.824425 21 H 5.291314 3.831699 3.230541 4.461456 5.689520 22 H 4.461431 3.230536 3.831708 5.291325 6.000196 23 H 2.644128 2.260348 3.443472 4.456031 4.516504 6 7 8 9 10 6 C 0.000000 7 H 3.367312 0.000000 8 H 3.798500 2.320246 0.000000 9 H 2.131539 4.880608 4.242085 0.000000 10 H 1.095572 4.242082 4.880620 2.510564 0.000000 11 O 3.564954 4.411136 2.639145 2.560511 4.480407 12 O 2.353472 2.639153 4.411152 4.480410 2.560520 13 C 3.551234 3.377033 3.377033 4.381958 4.381959 14 C 3.954778 3.194284 2.222982 4.367843 4.977093 15 C 5.049209 3.173159 2.635561 5.778952 6.064254 16 C 4.868492 2.635556 3.173170 6.064254 5.778941 17 C 3.552507 2.222986 3.194290 4.977082 4.367830 18 H 4.532976 4.306573 4.306573 5.266750 5.266749 19 H 2.888161 3.780693 3.780690 3.592928 3.592933 20 H 4.516527 4.191939 2.741151 4.419106 5.514707 21 H 6.000202 3.986827 3.093021 6.539308 7.043408 22 H 5.689506 3.093017 3.986840 7.043404 6.539290 23 H 3.824398 2.741158 4.191945 5.514684 4.419077 11 12 13 14 15 11 O 0.000000 12 O 5.384377 0.000000 13 C 3.907783 3.907742 0.000000 14 C 2.999069 4.604860 1.562985 0.000000 15 C 4.296700 5.070307 2.373849 1.529150 0.000000 16 C 5.070346 4.296648 2.373850 2.321745 1.345895 17 C 4.604883 2.999016 1.562985 2.267781 2.321741 18 H 4.753239 4.753186 1.097013 2.239527 2.693959 19 H 3.690080 3.690050 1.095103 2.251043 3.384198 20 H 2.700938 5.535023 2.283620 1.094847 2.240758 21 H 4.730065 6.087527 3.343935 2.288350 1.071222 22 H 6.087563 4.730005 3.343937 3.379578 2.195044 23 H 5.535037 2.700860 2.283620 3.321100 3.294776 16 17 18 19 20 16 C 0.000000 17 C 1.529147 0.000000 18 H 2.693960 2.239527 0.000000 19 H 3.384199 2.251044 1.765863 0.000000 20 H 3.294778 3.321099 2.693216 2.727789 0.000000 21 H 2.195043 3.379573 3.505651 4.335061 2.606767 22 H 1.071222 2.288349 3.505652 4.335062 4.314909 23 H 2.240757 1.094847 2.693217 2.727788 4.335080 21 22 23 21 H 0.000000 22 H 2.727330 0.000000 23 H 4.314906 2.606767 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): 1.1643704 0.9666184 0.6087326 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 437.6155183430 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000524 0.000000 -0.000126 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.301972720656E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=8.37D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=6.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=4.44D-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 0.000309018 0.000115716 0.000304643 2 6 -0.000092515 0.000051368 0.001165615 3 6 -0.000092317 -0.000050696 0.001165380 4 6 0.000308866 -0.000115385 0.000304564 5 6 0.000718541 -0.000016586 -0.000554826 6 6 0.000718556 0.000016462 -0.000554899 7 1 0.000006901 -0.000019474 0.000086412 8 1 0.000006925 0.000019559 0.000086388 9 1 0.000065967 0.000014229 -0.000136126 10 1 0.000065965 -0.000014258 -0.000136151 11 8 0.001292747 0.000227656 -0.000924893 12 8 0.001294138 -0.000227548 -0.000925174 13 6 -0.001698540 -0.000000008 0.000465247 14 6 -0.000764353 -0.000003411 0.000342783 15 6 -0.000395481 -0.000000623 -0.000501862 16 6 -0.000395919 -0.000000267 -0.000501733 17 6 -0.000764972 0.000003379 0.000342841 18 1 -0.000178515 -0.000000024 -0.000036022 19 1 -0.000201763 0.000000020 0.000097630 20 1 -0.000086131 0.000000922 0.000028082 21 1 -0.000015391 -0.000000080 -0.000073003 22 1 -0.000015483 -0.000000024 -0.000072976 23 1 -0.000086242 -0.000000929 0.000028081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698540 RMS 0.000473160 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 = 0.000000053 at pt 71 Maximum DWI gradient std dev = 0.012392184 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30933 NET REACTION COORDINATE UP TO THIS POINT = 4.63426 # 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 1.101574 1.483446 -0.197490 2 6 0 -0.158314 0.778610 -0.656530 3 6 0 -0.158273 -0.778633 -0.656520 4 6 0 1.101661 -1.483392 -0.197485 5 6 0 2.220318 -0.665676 0.360485 6 6 0 2.220283 0.665800 0.360478 7 1 0 -0.410719 1.157640 -1.674504 8 1 0 -0.410661 -1.157689 -1.674490 9 1 0 3.047562 -1.255384 0.770571 10 1 0 3.047494 1.255557 0.770557 11 8 0 1.194159 -2.690736 -0.253934 12 8 0 1.193985 2.690798 -0.253923 13 6 0 -1.138596 -0.000024 1.411740 14 6 0 -1.318371 -1.134146 0.351571 15 6 0 -2.612327 -0.673029 -0.322293 16 6 0 -2.612360 0.672895 -0.322299 17 6 0 -1.318427 1.134078 0.351561 18 1 0 -1.913057 -0.000040 2.188773 19 1 0 -0.167415 0.000002 1.917794 20 1 0 -1.300442 -2.167574 0.712132 21 1 0 -3.334396 -1.363809 -0.708226 22 1 0 -3.334462 1.363638 -0.708237 23 1 0 -1.300545 2.167511 0.712112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514869 0.000000 3 C 2.629625 1.557243 0.000000 4 C 2.966838 2.629621 1.514870 0.000000 5 C 2.486293 2.962798 2.589355 1.493782 0.000000 6 C 1.493781 2.589353 2.962803 2.486295 1.331476 7 H 2.138867 1.115188 2.202084 3.382887 3.793154 8 H 3.382895 2.202085 1.115189 2.138865 3.362329 9 H 3.496455 4.056030 3.541364 2.185326 1.095562 10 H 2.185326 3.541363 4.056035 3.496457 2.131552 11 O 4.175590 3.745347 2.376402 1.212198 2.351889 12 O 1.212198 2.376398 3.745350 4.175592 3.563254 13 C 3.131880 2.417636 2.417636 3.131890 3.581974 14 C 3.606853 2.453698 1.577487 2.505991 3.569575 15 C 4.296396 2.870740 2.478959 3.803415 4.880645 16 C 3.803403 2.478957 2.870745 4.296405 5.060903 17 C 2.505977 1.577487 2.453701 3.606857 3.970127 18 H 4.121042 3.432370 3.432371 4.121054 4.568425 19 H 2.878432 2.689508 2.689507 2.878440 2.927390 20 H 4.463972 3.443500 2.259849 2.658121 3.843841 21 H 5.295804 3.831466 3.229993 4.466962 5.699507 22 H 4.466949 3.229992 3.831471 5.295812 6.009648 23 H 2.658100 2.259849 3.443502 4.463972 4.532887 6 7 8 9 10 6 C 0.000000 7 H 3.362325 0.000000 8 H 3.793161 2.315329 0.000000 9 H 2.131552 4.874503 4.236410 0.000000 10 H 1.095562 4.236407 4.874510 2.510941 0.000000 11 O 3.563252 4.404958 2.635083 2.558310 4.478578 12 O 2.351891 2.635090 4.404969 4.478581 2.558314 13 C 3.581974 3.375633 3.375632 4.417119 4.417120 14 C 3.970133 3.190783 2.220229 4.387668 4.994697 15 C 5.060904 3.166528 2.628814 5.793775 6.078432 16 C 4.880642 2.628813 3.166534 6.078432 5.793770 17 C 3.569570 2.220231 3.190786 4.994692 4.387662 18 H 4.568425 4.303737 4.303737 5.309889 5.309889 19 H 2.927392 3.782054 3.782053 3.637058 3.637061 20 H 4.532899 4.188638 2.739990 4.443044 5.534057 21 H 6.009650 3.979860 3.086159 6.551944 7.055238 22 H 5.699501 3.086159 3.979867 7.055237 6.551936 23 H 3.843827 2.739994 4.188641 5.534045 4.443030 11 12 13 14 15 11 O 0.000000 12 O 5.381534 0.000000 13 C 3.931431 3.931399 0.000000 14 C 3.017021 4.616140 1.562852 0.000000 15 C 4.308730 5.080159 2.373117 1.530047 0.000000 16 C 5.080184 4.308697 2.373118 2.322478 1.345923 17 C 4.616158 3.016986 1.562852 2.268223 2.322475 18 H 4.781366 4.781327 1.097074 2.239455 2.692089 19 H 3.716229 3.716201 1.095118 2.250343 3.383571 20 H 2.725806 5.546099 2.283400 1.094669 2.241594 21 H 4.740772 6.095282 3.343007 2.289164 1.071217 22 H 6.095305 4.740737 3.343008 3.380346 2.195095 23 H 5.546112 2.725754 2.283400 3.321331 3.295365 16 17 18 19 20 16 C 0.000000 17 C 1.530045 0.000000 18 H 2.692090 2.239455 0.000000 19 H 3.383571 2.250343 1.766549 0.000000 20 H 3.295366 3.321331 2.693319 2.726858 0.000000 21 H 2.195094 3.380343 3.503237 4.334250 2.607761 22 H 1.071217 2.289163 3.503237 4.334250 4.315569 23 H 2.241593 1.094669 2.693320 2.726857 4.335085 21 22 23 21 H 0.000000 22 H 2.727447 0.000000 23 H 4.315568 2.607761 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): 1.1652731 0.9597750 0.6061467 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 437.2436473393 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000511 0.000000 -0.000106 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) = -0.304902924931E-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=8.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=6.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.46D-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 0.000195250 0.000058897 0.000172122 2 6 -0.000065751 0.000025247 0.000782243 3 6 -0.000065680 -0.000024847 0.000782101 4 6 0.000195137 -0.000058613 0.000172030 5 6 0.000460509 -0.000014659 -0.000358069 6 6 0.000460497 0.000014624 -0.000357987 7 1 -0.000000734 -0.000011256 0.000058614 8 1 -0.000000727 0.000011308 0.000058599 9 1 0.000034266 0.000009143 -0.000087582 10 1 0.000034267 -0.000009153 -0.000087568 11 8 0.000697060 0.000240376 -0.000645986 12 8 0.000697933 -0.000240342 -0.000646217 13 6 -0.001109982 -0.000000045 0.000366806 14 6 -0.000472042 0.000012161 0.000296024 15 6 -0.000126126 -0.000002785 -0.000382640 16 6 -0.000126305 0.000002254 -0.000382650 17 6 -0.000472364 -0.000012230 0.000296039 18 1 -0.000107431 -0.000000017 -0.000033466 19 1 -0.000148559 0.000000005 0.000068781 20 1 -0.000055108 0.000002328 0.000023686 21 1 0.000015552 0.000004856 -0.000059282 22 1 0.000015510 -0.000004911 -0.000059284 23 1 -0.000055175 -0.000002340 0.000023686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109982 RMS 0.000303893 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 = 0.000000065 at pt 70 Maximum DWI gradient std dev = 0.016925205 at pt 73 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31022 NET REACTION COORDINATE UP TO THIS POINT = 4.94447 # 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 1.104634 1.482807 -0.194386 2 6 0 -0.159701 0.778724 -0.642171 3 6 0 -0.159660 -0.778741 -0.642164 4 6 0 1.104719 -1.482750 -0.194383 5 6 0 2.228674 -0.665616 0.353921 6 6 0 2.228638 0.665740 0.353916 7 1 0 -0.411169 1.155207 -1.662194 8 1 0 -0.411111 -1.155246 -1.662184 9 1 0 3.060361 -1.255689 0.754325 10 1 0 3.060293 1.255861 0.754316 11 8 0 1.203277 -2.688972 -0.263182 12 8 0 1.203115 2.689037 -0.263174 13 6 0 -1.158916 -0.000025 1.419092 14 6 0 -1.326472 -1.134331 0.357403 15 6 0 -2.614250 -0.673050 -0.329936 16 6 0 -2.614286 0.672907 -0.329942 17 6 0 -1.326533 1.134262 0.357393 18 1 0 -1.942260 -0.000043 2.187288 19 1 0 -0.193134 0.000003 1.935353 20 1 0 -1.311469 -2.167505 0.718239 21 1 0 -3.332051 -1.363889 -0.723606 22 1 0 -3.332124 1.363705 -0.723618 23 1 0 -1.311584 2.167440 0.718220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514856 0.000000 3 C 2.629362 1.557465 0.000000 4 C 2.965557 2.629360 1.514856 0.000000 5 C 2.485926 2.963555 2.590197 1.493861 0.000000 6 C 1.493861 2.590197 2.963557 2.485927 1.331356 7 H 2.135285 1.115985 2.200880 3.378047 3.787993 8 H 3.378052 2.200880 1.115986 2.135284 3.357511 9 H 3.496324 4.056826 3.542061 2.185438 1.095542 10 H 2.185438 3.542061 4.056828 3.496325 2.131661 11 O 4.173513 3.745165 2.377017 1.212197 2.350793 12 O 1.212197 2.377015 3.745167 4.173514 3.561780 13 C 3.150518 2.419439 2.419440 3.150526 3.612945 14 C 3.614438 2.453627 1.577032 2.517251 3.585913 15 C 4.300720 2.868789 2.476625 3.808506 4.890975 16 C 3.808501 2.476625 2.868790 4.300724 5.070856 17 C 2.517244 1.577033 2.453628 3.614442 3.984856 18 H 4.141833 3.433632 3.433633 4.141842 4.604445 19 H 2.901499 2.692797 2.692798 2.901508 2.968018 20 H 4.471601 3.443480 2.259652 2.672027 3.862773 21 H 5.297918 3.828998 3.226934 4.469802 5.707041 22 H 4.469798 3.226934 3.829000 5.297921 6.016786 23 H 2.672018 2.259652 3.443480 4.471605 4.548884 6 7 8 9 10 6 C 0.000000 7 H 3.357508 0.000000 8 H 3.787997 2.310453 0.000000 9 H 2.131661 4.868625 4.230925 0.000000 10 H 1.095542 4.230922 4.868629 2.511550 0.000000 11 O 3.561779 4.397885 2.629786 2.557026 4.477222 12 O 2.350794 2.629791 4.397893 4.477224 2.557028 13 C 3.612944 3.374613 3.374613 4.452068 4.452067 14 C 3.984856 3.187247 2.217444 4.406425 5.011414 15 C 5.070856 3.157690 2.619394 5.806575 6.090709 16 C 4.890974 2.619396 3.157688 6.090710 5.806574 17 C 3.585912 2.217445 3.187246 5.011414 4.406425 18 H 4.604445 4.300855 4.300854 5.353154 5.353152 19 H 2.968017 3.784757 3.784757 3.681959 3.681958 20 H 4.548886 4.185382 2.738928 4.466051 5.552750 21 H 6.016786 3.969679 3.075119 6.561930 7.064659 22 H 5.707040 3.075122 3.969677 7.064659 6.561929 23 H 3.862770 2.738929 4.185381 5.552749 4.466048 11 12 13 14 15 11 O 0.000000 12 O 5.378010 0.000000 13 C 3.954799 3.954778 0.000000 14 C 3.033425 4.626237 1.562661 0.000000 15 C 4.317628 5.087275 2.372775 1.530878 0.000000 16 C 5.087286 4.317614 2.372775 2.323148 1.345957 17 C 4.626248 3.033405 1.562661 2.268594 2.323147 18 H 4.809319 4.809293 1.097157 2.239260 2.690897 19 H 3.743542 3.743519 1.095107 2.249688 3.383244 20 H 2.749374 5.556285 2.283076 1.094475 2.242612 21 H 4.747319 6.099667 3.342723 2.289896 1.071202 22 H 6.099677 4.747305 3.342724 3.381040 2.195153 23 H 5.556295 2.749346 2.283076 3.321462 3.296052 16 17 18 19 20 16 C 0.000000 17 C 1.530878 0.000000 18 H 2.690897 2.239260 0.000000 19 H 3.383244 2.249688 1.767177 0.000000 20 H 3.296052 3.321461 2.693306 2.725827 0.000000 21 H 2.195153 3.381039 3.502128 4.333944 2.609113 22 H 1.071202 2.289896 3.502128 4.333944 4.316416 23 H 2.242612 1.094475 2.693306 2.725826 4.334946 21 22 23 21 H 0.000000 22 H 2.727594 0.000000 23 H 4.316415 2.609113 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): 1.1661335 0.9535965 0.6039450 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 436.9137310348 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000481 0.000000 -0.000097 Rot= 1.000000 0.000000 0.000073 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) = -0.306618633279E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=8.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=6.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.47D-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 0.000104236 0.000073725 0.000077591 2 6 -0.000020184 0.000018792 0.000399547 3 6 -0.000020163 -0.000018607 0.000399473 4 6 0.000104191 -0.000073514 0.000077542 5 6 0.000213138 -0.000016296 -0.000174683 6 6 0.000213119 0.000016288 -0.000174599 7 1 -0.000000240 -0.000005410 0.000030303 8 1 -0.000000236 0.000005436 0.000030297 9 1 0.000003727 0.000009000 -0.000047277 10 1 0.000003735 -0.000008996 -0.000047257 11 8 0.000283204 0.000178707 -0.000330423 12 8 0.000283591 -0.000178786 -0.000330572 13 6 -0.000548461 -0.000000043 0.000184768 14 6 -0.000231610 0.000022104 0.000160215 15 6 -0.000008762 -0.000004855 -0.000190402 16 6 -0.000008823 0.000004641 -0.000190402 17 6 -0.000231744 -0.000022146 0.000160226 18 1 -0.000036867 -0.000000009 -0.000034747 19 1 -0.000094882 -0.000000002 0.000029152 20 1 -0.000028084 0.000003086 0.000011214 21 1 0.000024624 0.000009174 -0.000025586 22 1 0.000024609 -0.000009194 -0.000025590 23 1 -0.000028115 -0.000003096 0.000011211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548461 RMS 0.000149953 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 = 0.000000094 at pt 47 Maximum DWI gradient std dev = 0.033171139 at pt 147 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31052 NET REACTION COORDINATE UP TO THIS POINT = 5.25499 # 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 1.107532 1.482233 -0.191604 2 6 0 -0.160966 0.778775 -0.628064 3 6 0 -0.160923 -0.778785 -0.628062 4 6 0 1.107615 -1.482172 -0.191601 5 6 0 2.236028 -0.665582 0.348516 6 6 0 2.235991 0.665707 0.348515 7 1 0 -0.411901 1.152785 -1.650011 8 1 0 -0.411837 -1.152813 -1.650008 9 1 0 3.071471 -1.255954 0.740472 10 1 0 3.071401 1.256127 0.740469 11 8 0 1.211571 -2.687135 -0.273467 12 8 0 1.211420 2.687202 -0.273471 13 6 0 -1.178509 -0.000031 1.426640 14 6 0 -1.333895 -1.134497 0.363577 15 6 0 -2.615140 -0.673070 -0.337437 16 6 0 -2.615178 0.672922 -0.337439 17 6 0 -1.333959 1.134423 0.363573 18 1 0 -1.970723 -0.000052 2.185816 19 1 0 -0.218388 -0.000003 1.953275 20 1 0 -1.321789 -2.167413 0.724677 21 1 0 -3.328331 -1.363969 -0.739220 22 1 0 -3.328407 1.363781 -0.739225 23 1 0 -1.321910 2.167341 0.724671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514740 0.000000 3 C 2.629007 1.557560 0.000000 4 C 2.964405 2.629007 1.514740 0.000000 5 C 2.485627 2.964027 2.590732 1.493942 0.000000 6 C 1.493942 2.590732 2.964027 2.485627 1.331289 7 H 2.131704 1.116794 2.199622 3.373260 3.783133 8 H 3.373261 2.199622 1.116794 2.131704 3.353011 9 H 3.496211 4.057298 3.542449 2.185559 1.095506 10 H 2.185559 3.542449 4.057298 3.496211 2.131769 11 O 4.171469 3.744613 2.377241 1.212206 2.350118 12 O 1.212207 2.377241 3.744613 4.171469 3.560596 13 C 3.168880 2.421517 2.421517 3.168881 3.642029 14 C 3.621611 2.453512 1.576624 2.527859 3.600620 15 C 4.304054 2.866232 2.473625 3.812455 4.899431 16 C 3.812456 2.473625 2.866232 4.304054 5.079008 17 C 2.527859 1.576624 2.453512 3.621612 3.998131 18 H 4.162324 3.435071 3.435071 4.162325 4.638464 19 H 2.924994 2.696869 2.696870 2.924996 3.007059 20 H 4.478960 3.443463 2.259602 2.685353 3.880085 21 H 5.298832 3.825690 3.222929 4.471182 5.712530 22 H 4.471182 3.222929 3.825690 5.298832 6.021995 23 H 2.685353 2.259602 3.443463 4.478961 4.563537 6 7 8 9 10 6 C 0.000000 7 H 3.353011 0.000000 8 H 3.783134 2.305598 0.000000 9 H 2.131769 4.863159 4.225929 0.000000 10 H 1.095506 4.225928 4.863160 2.512080 0.000000 11 O 3.560596 4.390390 2.623826 2.556478 4.476198 12 O 2.350118 2.623827 4.390391 4.476198 2.556478 13 C 3.642028 3.373790 3.373790 4.484473 4.484473 14 C 3.998131 3.183751 2.214735 4.423128 5.026307 15 C 5.079008 3.148152 2.609126 5.817146 6.100855 16 C 4.899431 2.609127 3.148151 6.100855 5.817147 17 C 3.600620 2.214735 3.183751 5.026308 4.423128 18 H 4.638464 4.297968 4.297968 5.393517 5.393517 19 H 3.007058 3.788145 3.788145 3.724443 3.724443 20 H 4.563536 4.182195 2.737984 4.486841 5.569649 21 H 6.021995 3.958429 3.062688 6.569522 7.071842 22 H 5.712531 3.062688 3.958427 7.071842 6.569523 23 H 3.880085 2.737984 4.182195 5.569650 4.486842 11 12 13 14 15 11 O 0.000000 12 O 5.374337 0.000000 13 C 3.977860 3.977858 0.000000 14 C 3.048919 4.635714 1.562454 0.000000 15 C 4.324843 5.092944 2.372522 1.531641 0.000000 16 C 5.092944 4.324843 2.372522 2.323762 1.345992 17 C 4.635714 3.048918 1.562454 2.268920 2.323762 18 H 4.836887 4.836885 1.097247 2.238988 2.689801 19 H 3.771450 3.771448 1.095069 2.249127 3.383016 20 H 2.772059 5.566034 2.282724 1.094283 2.243636 21 H 4.751673 6.102315 3.342606 2.290544 1.071174 22 H 6.102315 4.751673 3.342606 3.381662 2.195209 23 H 5.566035 2.772058 2.282724 3.321546 3.296733 16 17 18 19 20 16 C 0.000000 17 C 1.531641 0.000000 18 H 2.689801 2.238988 0.000000 19 H 3.383016 2.249127 1.767697 0.000000 20 H 3.296733 3.321546 2.693231 2.724814 0.000000 21 H 2.195209 3.381662 3.501315 4.333783 2.610503 22 H 1.071173 2.290544 3.501315 4.333783 4.317274 23 H 2.243637 1.094283 2.693231 2.724814 4.334754 21 22 23 21 H 0.000000 22 H 2.727750 0.000000 23 H 4.317274 2.610503 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): 1.1667779 0.9480259 0.6020460 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 436.6167623792 Hartrees. Integral buffers will 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\EXO IRC with opt 2.chk" B after Tr= -0.000466 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000086 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) = -0.307168618313E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=8.60D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=6.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.00D-08 Max=8.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.48D-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 0.000021147 0.000097957 -0.000006867 2 6 0.000015821 0.000018538 0.000021067 3 6 0.000015799 -0.000018506 0.000021063 4 6 0.000021144 -0.000097741 -0.000006843 5 6 -0.000004176 -0.000014550 -0.000002074 6 6 -0.000004177 0.000014549 -0.000002064 7 1 0.000001323 0.000000085 0.000002374 8 1 0.000001323 -0.000000079 0.000002381 9 1 -0.000018193 0.000007145 -0.000008594 10 1 -0.000018178 -0.000007135 -0.000008587 11 8 -0.000018574 0.000129548 -0.000000685 12 8 -0.000018595 -0.000129810 -0.000000684 13 6 -0.000017381 -0.000000011 -0.000015808 14 6 -0.000026402 0.000026689 -0.000001127 15 6 0.000027181 -0.000005132 0.000018076 16 6 0.000027183 0.000005138 0.000018087 17 6 -0.000026430 -0.000026696 -0.000001127 18 1 0.000028261 0.000000001 -0.000032346 19 1 -0.000037992 -0.000000004 -0.000012620 20 1 -0.000003861 0.000003008 -0.000003090 21 1 0.000019328 0.000010517 0.000011285 22 1 0.000019317 -0.000010500 0.000011279 23 1 -0.000003869 -0.000003010 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129810 RMS 0.000031445 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 = 0.000000069 at pt 193 Maximum DWI gradient std dev = 0.174094562 at pt 318 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29535 NET REACTION COORDINATE UP TO THIS POINT = 5.55034 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000288 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.048527 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07924 -5.55034 2 -0.07919 -5.25499 3 -0.07902 -4.94447 4 -0.07872 -4.63426 5 -0.07829 -4.32493 6 -0.07767 -4.01874 7 -0.07651 -3.72433 8 -0.07365 -3.41617 9 -0.06878 -3.10586 10 -0.06223 -2.79532 11 -0.05445 -2.48474 12 -0.04586 -2.17414 13 -0.03685 -1.86354 14 -0.02783 -1.55295 15 -0.01921 -1.24237 16 -0.01148 -0.93180 17 -0.00528 -0.62123 18 -0.00130 -0.31066 19 0.00000 0.00000 20 -0.00107 0.31057 21 -0.00369 0.62104 22 -0.00705 0.93152 23 -0.01064 1.24202 24 -0.01418 1.55253 25 -0.01755 1.86306 26 -0.02066 2.17362 27 -0.02350 2.48420 28 -0.02607 2.79480 29 -0.02836 3.10541 30 -0.03041 3.41602 31 -0.03221 3.72664 32 -0.03380 4.03725 33 -0.03519 4.34787 34 -0.03640 4.65848 35 -0.03744 4.96910 36 -0.03834 5.27972 37 -0.03912 5.59034 38 -0.03978 5.90096 39 -0.04034 6.21159 40 -0.04081 6.52222 41 -0.04120 6.83284 42 -0.04153 7.14346 43 -0.04181 7.45407 44 -0.04203 7.76465 45 -0.04221 8.07521 46 -0.04236 8.38571 47 -0.04247 8.69612 48 -0.04256 9.00643 49 -0.04264 9.31664 50 -0.04270 9.62680 51 -0.04275 9.93699 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107532 1.482233 -0.191604 2 6 0 -0.160966 0.778775 -0.628064 3 6 0 -0.160923 -0.778785 -0.628062 4 6 0 1.107615 -1.482172 -0.191601 5 6 0 2.236028 -0.665582 0.348516 6 6 0 2.235991 0.665707 0.348515 7 1 0 -0.411901 1.152785 -1.650011 8 1 0 -0.411837 -1.152813 -1.650008 9 1 0 3.071471 -1.255954 0.740472 10 1 0 3.071401 1.256127 0.740469 11 8 0 1.211571 -2.687135 -0.273467 12 8 0 1.211420 2.687202 -0.273471 13 6 0 -1.178509 -0.000031 1.426640 14 6 0 -1.333895 -1.134497 0.363577 15 6 0 -2.615140 -0.673070 -0.337437 16 6 0 -2.615178 0.672922 -0.337439 17 6 0 -1.333959 1.134423 0.363573 18 1 0 -1.970723 -0.000052 2.185816 19 1 0 -0.218388 -0.000003 1.953275 20 1 0 -1.321789 -2.167413 0.724677 21 1 0 -3.328331 -1.363969 -0.739220 22 1 0 -3.328407 1.363781 -0.739225 23 1 0 -1.321910 2.167341 0.724671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514740 0.000000 3 C 2.629007 1.557560 0.000000 4 C 2.964405 2.629007 1.514740 0.000000 5 C 2.485627 2.964027 2.590732 1.493942 0.000000 6 C 1.493942 2.590732 2.964027 2.485627 1.331289 7 H 2.131704 1.116794 2.199622 3.373260 3.783133 8 H 3.373261 2.199622 1.116794 2.131704 3.353011 9 H 3.496211 4.057298 3.542449 2.185559 1.095506 10 H 2.185559 3.542449 4.057298 3.496211 2.131769 11 O 4.171469 3.744613 2.377241 1.212206 2.350118 12 O 1.212207 2.377241 3.744613 4.171469 3.560596 13 C 3.168880 2.421517 2.421517 3.168881 3.642029 14 C 3.621611 2.453512 1.576624 2.527859 3.600620 15 C 4.304054 2.866232 2.473625 3.812455 4.899431 16 C 3.812456 2.473625 2.866232 4.304054 5.079008 17 C 2.527859 1.576624 2.453512 3.621612 3.998131 18 H 4.162324 3.435071 3.435071 4.162325 4.638464 19 H 2.924994 2.696869 2.696870 2.924996 3.007059 20 H 4.478960 3.443463 2.259602 2.685353 3.880085 21 H 5.298832 3.825690 3.222929 4.471182 5.712530 22 H 4.471182 3.222929 3.825690 5.298832 6.021995 23 H 2.685353 2.259602 3.443463 4.478961 4.563537 6 7 8 9 10 6 C 0.000000 7 H 3.353011 0.000000 8 H 3.783134 2.305598 0.000000 9 H 2.131769 4.863159 4.225929 0.000000 10 H 1.095506 4.225928 4.863160 2.512080 0.000000 11 O 3.560596 4.390390 2.623826 2.556478 4.476198 12 O 2.350118 2.623827 4.390391 4.476198 2.556478 13 C 3.642028 3.373790 3.373790 4.484473 4.484473 14 C 3.998131 3.183751 2.214735 4.423128 5.026307 15 C 5.079008 3.148152 2.609126 5.817146 6.100855 16 C 4.899431 2.609127 3.148151 6.100855 5.817147 17 C 3.600620 2.214735 3.183751 5.026308 4.423128 18 H 4.638464 4.297968 4.297968 5.393517 5.393517 19 H 3.007058 3.788145 3.788145 3.724443 3.724443 20 H 4.563536 4.182195 2.737984 4.486841 5.569649 21 H 6.021995 3.958429 3.062688 6.569522 7.071842 22 H 5.712531 3.062688 3.958427 7.071842 6.569523 23 H 3.880085 2.737984 4.182195 5.569650 4.486842 11 12 13 14 15 11 O 0.000000 12 O 5.374337 0.000000 13 C 3.977860 3.977858 0.000000 14 C 3.048919 4.635714 1.562454 0.000000 15 C 4.324843 5.092944 2.372522 1.531641 0.000000 16 C 5.092944 4.324843 2.372522 2.323762 1.345992 17 C 4.635714 3.048918 1.562454 2.268920 2.323762 18 H 4.836887 4.836885 1.097247 2.238988 2.689801 19 H 3.771450 3.771448 1.095069 2.249127 3.383016 20 H 2.772059 5.566034 2.282724 1.094283 2.243636 21 H 4.751673 6.102315 3.342606 2.290544 1.071174 22 H 6.102315 4.751673 3.342606 3.381662 2.195209 23 H 5.566035 2.772058 2.282724 3.321546 3.296733 16 17 18 19 20 16 C 0.000000 17 C 1.531641 0.000000 18 H 2.689801 2.238988 0.000000 19 H 3.383016 2.249127 1.767697 0.000000 20 H 3.296733 3.321546 2.693231 2.724814 0.000000 21 H 2.195209 3.381662 3.501315 4.333783 2.610503 22 H 1.071173 2.290544 3.501315 4.333783 4.317274 23 H 2.243637 1.094283 2.693231 2.724814 4.334754 21 22 23 21 H 0.000000 22 H 2.727750 0.000000 23 H 4.317274 2.610503 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): 1.1667779 0.9480259 0.6020460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18894 -1.18730 -1.16478 -1.06803 -0.97285 Alpha occ. eigenvalues -- -0.94947 -0.91338 -0.88332 -0.79955 -0.79310 Alpha occ. eigenvalues -- -0.72838 -0.68727 -0.66585 -0.63699 -0.62720 Alpha occ. eigenvalues -- -0.62130 -0.60621 -0.55769 -0.54898 -0.54414 Alpha occ. eigenvalues -- -0.53618 -0.51990 -0.51500 -0.48040 -0.46965 Alpha occ. eigenvalues -- -0.46900 -0.46340 -0.45232 -0.44875 -0.42596 Alpha occ. eigenvalues -- -0.39799 -0.37774 -0.37675 Alpha virt. eigenvalues -- -0.04907 0.00819 0.01967 0.04310 0.07906 Alpha virt. eigenvalues -- 0.09281 0.09683 0.09994 0.11295 0.11400 Alpha virt. eigenvalues -- 0.12182 0.12548 0.13370 0.14656 0.15202 Alpha virt. eigenvalues -- 0.15511 0.15869 0.18206 0.18301 0.19219 Alpha virt. eigenvalues -- 0.19438 0.19483 0.19668 0.19886 0.20140 Alpha virt. eigenvalues -- 0.21368 0.21585 0.21835 0.22002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.487139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.487139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.235419 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.235419 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 0.825057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825057 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.814452 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814452 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.457809 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.457809 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 4.314160 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.037561 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175451 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.175450 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.037561 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848899 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 0.856753 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857772 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.846141 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.846141 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857772 Mulliken charges: 1 1 C 0.512861 2 C -0.253293 3 C -0.253293 4 C 0.512861 5 C -0.235419 6 C -0.235419 7 H 0.174943 8 H 0.174943 9 H 0.185548 10 H 0.185548 11 O -0.457809 12 O -0.457809 13 C -0.314160 14 C -0.037561 15 C -0.175451 16 C -0.175450 17 C -0.037561 18 H 0.151101 19 H 0.143247 20 H 0.142228 21 H 0.153859 22 H 0.153859 23 H 0.142228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.512861 2 C -0.078350 3 C -0.078350 4 C 0.512861 5 C -0.049871 6 C -0.049871 11 O -0.457809 12 O -0.457809 13 C -0.019812 14 C 0.104667 15 C -0.021591 16 C -0.021591 17 C 0.104667 APT charges: 1 1 C 0.512861 2 C -0.253293 3 C -0.253293 4 C 0.512861 5 C -0.235419 6 C -0.235419 7 H 0.174943 8 H 0.174943 9 H 0.185548 10 H 0.185548 11 O -0.457809 12 O -0.457809 13 C -0.314160 14 C -0.037561 15 C -0.175451 16 C -0.175450 17 C -0.037561 18 H 0.151101 19 H 0.143247 20 H 0.142228 21 H 0.153859 22 H 0.153859 23 H 0.142228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.512861 2 C -0.078350 3 C -0.078350 4 C 0.512861 5 C -0.049871 6 C -0.049871 11 O -0.457809 12 O -0.457809 13 C -0.019812 14 C 0.104667 15 C -0.021591 16 C -0.021591 17 C 0.104667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0894 Y= 0.0000 Z= 0.5375 Tot= 1.2148 N-N= 4.366167623792D+02 E-N=-7.876317184180D+02 KE=-4.150771050508D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.982 -0.002 109.808 7.702 0.000 34.572 This type of calculation cannot be archived. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 15:21:24 2016.