Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16016. 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 03-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=250,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=250,44=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=250,44=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=250,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.07101 0.6213 0. C -2.07099 2.01789 0.00004 C -0.98984 2.78492 0.67429 C 0.10459 1.98609 1.32156 C 0.10454 0.65293 1.32155 C -0.98995 -0.14581 0.67426 H -2.59073 0.07316 -0.79047 H -2.59062 2.56607 -0.79047 H 0.89453 2.58424 1.78275 H 0.89444 0.05471 1.78273 O -0.96612 3.99864 0.70254 O -0.96632 -1.35954 0.70252 C -3.1772 1.31962 2.32969 H -2.12995 1.31958 2.66091 H -3.78329 1.31968 3.26212 C -3.59003 2.47712 1.43527 H -3.35411 3.50355 1.66627 C -4.66126 2.0252 0.63833 H -5.31216 2.64953 0.05066 C -3.59014 0.16212 1.43534 H -3.35422 -0.86431 1.6663 C -4.66131 0.61409 0.63836 H -5.31226 -0.01021 0.05071 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 = 250 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071006 0.621302 0.000000 2 6 0 -2.070993 2.017891 0.000037 3 6 0 -0.989841 2.784918 0.674286 4 6 0 0.104590 1.986090 1.321563 5 6 0 0.104543 0.652930 1.321551 6 6 0 -0.989949 -0.145809 0.674257 7 1 0 -2.590725 0.073163 -0.790470 8 1 0 -2.590618 2.566074 -0.790474 9 1 0 0.894532 2.584243 1.782748 10 1 0 0.894440 0.054712 1.782727 11 8 0 -0.966120 3.998642 0.702541 12 8 0 -0.966323 -1.359538 0.702524 13 6 0 -3.177196 1.319620 2.329688 14 1 0 -2.129952 1.319577 2.660912 15 1 0 -3.783290 1.319678 3.262122 16 6 0 -3.590026 2.477124 1.435272 17 1 0 -3.354111 3.503550 1.666272 18 6 0 -4.661255 2.025202 0.638330 19 1 0 -5.312161 2.649532 0.050662 20 6 0 -3.590144 0.162121 1.435337 21 1 0 -3.354219 -0.864308 1.666295 22 6 0 -4.661314 0.614093 0.638361 23 1 0 -5.312264 -0.010207 0.050710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396589 0.000000 3 C 2.510939 1.487223 0.000000 4 C 2.888320 2.545703 1.501623 0.000000 5 C 2.545685 2.888334 2.482338 1.333160 0.000000 6 C 1.487201 2.510941 2.930727 2.482340 1.501628 7 H 1.093347 2.162635 3.473033 3.922333 3.472928 8 H 2.162634 1.093354 2.180803 3.472928 3.922329 9 H 3.978158 3.506159 2.195409 1.092926 2.136997 10 H 3.506139 3.978171 3.497596 2.136997 1.092925 11 O 3.622259 2.374370 1.214285 2.362197 3.566971 12 O 2.374361 3.622266 4.144619 3.566972 2.362197 13 C 2.671844 2.671805 3.109980 3.497230 3.497231 14 H 2.751639 2.751613 2.719147 2.689103 2.689103 15 H 3.749811 3.749755 4.080096 4.396076 4.396091 16 C 2.794907 2.139686 2.726683 3.728838 4.121948 17 H 3.567937 2.574862 2.662751 3.792640 4.495237 18 C 3.014596 2.667757 3.749366 4.814729 5.006271 19 H 3.823790 3.302530 4.369175 5.603261 5.911198 20 C 2.139818 2.794958 3.770920 4.121998 3.728881 21 H 2.574920 3.567934 4.459957 4.495216 3.792610 22 C 2.667818 3.014609 4.265382 5.006294 4.814733 23 H 3.302594 3.823818 5.185066 5.911225 5.603266 6 7 8 9 10 6 C 0.000000 7 H 2.180793 0.000000 8 H 3.473023 2.492911 0.000000 9 H 3.497600 5.007394 4.332213 0.000000 10 H 2.195413 4.332212 5.007388 2.529531 0.000000 11 O 4.144616 4.503089 2.630654 2.574762 4.492557 12 O 1.214288 2.630655 4.503089 4.492558 2.574758 13 C 3.109981 3.410717 3.410738 4.298533 4.298532 14 H 2.719147 3.698364 3.698383 3.393826 3.393824 15 H 4.080129 4.404488 4.404487 5.066526 5.066548 16 C 3.770852 3.425136 2.441449 4.499275 5.108742 17 H 4.459953 4.287878 2.738135 4.348524 5.473411 18 C 4.265333 3.184183 2.573239 5.699911 6.004850 19 H 5.185009 3.840754 2.849784 6.444177 6.946584 20 C 2.726734 2.441510 3.425241 5.108785 4.499301 21 H 2.662734 2.738151 4.287927 5.473386 4.348478 22 C 3.749355 2.573228 3.184271 6.004876 5.699902 23 H 4.369165 2.849791 3.840856 6.946614 6.444166 11 12 13 14 15 11 O 0.000000 12 O 5.358180 0.000000 13 C 3.835834 3.835819 0.000000 14 H 3.516690 3.516671 1.098376 0.000000 15 H 4.654541 4.654572 1.112108 1.759256 0.000000 16 C 3.120384 4.705392 1.519942 2.230230 2.171270 17 H 2.622288 5.502724 2.289316 2.693996 2.738655 18 C 4.189584 5.011298 2.358171 3.316058 2.855323 19 H 4.597077 5.948435 3.394216 4.325348 3.797293 20 C 4.705463 3.120400 1.519932 2.230224 2.171264 21 H 5.502738 2.622242 2.289316 2.693965 2.738715 22 C 5.011362 4.189546 2.358169 3.316054 2.855328 23 H 5.948506 4.597038 3.394215 4.325343 3.797305 16 17 18 19 20 16 C 0.000000 17 H 1.078224 0.000000 18 C 1.409568 2.225040 0.000000 19 H 2.216443 2.678339 1.076485 0.000000 20 C 2.315003 3.357706 2.292067 3.327143 0.000000 21 H 3.357699 4.367858 3.333815 4.334845 1.078220 22 C 2.292075 3.333818 1.411109 2.216304 1.409558 23 H 3.327151 4.334846 2.216303 2.659739 2.216435 21 22 23 21 H 0.000000 22 C 2.225043 0.000000 23 H 2.678347 1.076485 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): 1.1358719 0.9441189 0.6128340 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 434.6457555653 Hartrees. Integral buffers will 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) = 0.485271848812E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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=1.33D-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=4.02D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.10D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.22D-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 -1.17771 -1.14758 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92814 -0.92757 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70103 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54296 Alpha occ. eigenvalues -- -0.52786 -0.50977 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49336 -0.48005 -0.44443 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34968 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 -- 0.12970 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16685 0.17069 0.18145 0.18299 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20122 0.20207 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21048 0.21273 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271779 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.479082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479072 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 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 0.820483 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471542 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471555 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 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 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821929 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844809 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171937 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841924 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844808 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171973 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841920 Mulliken charges: 1 1 C -0.271779 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164211 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105113 18 C -0.013861 20 C 0.105155 22 C -0.013893 APT charges: 1 1 C -0.271779 2 C -0.271692 3 C 0.520918 4 C -0.240907 5 C -0.240892 6 C 0.520928 7 H 0.179517 8 H 0.179509 9 H 0.182806 10 H 0.182804 11 O -0.471542 12 O -0.471555 13 C -0.322912 14 H 0.164211 15 H 0.178071 16 C -0.050078 17 H 0.155191 18 C -0.171937 19 H 0.158076 20 C -0.050038 21 H 0.155192 22 C -0.171973 23 H 0.158080 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092263 2 C -0.092183 3 C 0.520918 4 C -0.058101 5 C -0.058087 6 C 0.520928 11 O -0.471542 12 O -0.471555 13 C 0.019371 16 C 0.105113 18 C -0.013861 20 C 0.105155 22 C -0.013893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8049 Y= 0.0003 Z= 1.0903 Tot= 2.1087 N-N= 4.346457555653D+02 E-N=-7.838178581908D+02 KE=-4.140636518027D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.446 -0.001 130.767 5.957 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 0.000004964 0.000039785 -0.000010295 2 6 0.000011555 -0.000035920 -0.000012569 3 6 -0.000004209 0.000002600 0.000003173 4 6 0.000000310 -0.000002410 -0.000000950 5 6 -0.000000170 0.000002240 -0.000001002 6 6 -0.000000089 -0.000005669 0.000004520 7 1 -0.000002352 0.000000841 0.000004455 8 1 -0.000002680 -0.000001506 0.000006934 9 1 -0.000000059 0.000000027 0.000000349 10 1 0.000000213 -0.000000123 0.000000349 11 8 0.000000040 -0.000003967 -0.000000660 12 8 0.000000173 0.000005967 -0.000000667 13 6 0.000000500 0.000001047 -0.000010033 14 1 -0.000001450 -0.000000243 0.000000053 15 1 -0.000000888 0.000000074 -0.000001231 16 6 -0.000024224 0.000003541 0.000002763 17 1 0.000003743 -0.000005691 -0.000004991 18 6 0.000016942 0.000014310 0.000010431 19 1 0.000001289 -0.000000686 0.000000717 20 6 -0.000022025 -0.000005128 0.000001275 21 1 0.000001673 0.000004297 -0.000002740 22 6 0.000015733 -0.000013960 0.000009413 23 1 0.000001012 0.000000572 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039785 RMS 0.000009320 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 0.040040 -0.690788 -0.932059 2 6 0 0.040055 0.690813 -0.932024 3 6 0 1.107166 1.465385 -0.241953 4 6 0 2.201250 0.666509 0.405750 5 6 0 2.201203 -0.666655 0.405738 6 6 0 1.107058 -1.465443 -0.241982 7 1 0 -0.504204 -1.249825 -1.698783 8 1 0 -0.504099 1.249897 -1.698787 9 1 0 2.991043 1.264594 0.867298 10 1 0 2.990951 -1.264805 0.867277 11 8 0 1.129306 2.678610 -0.213861 12 8 0 1.129103 -2.678672 -0.213878 13 6 0 -1.081303 0.000037 1.411616 14 1 0 -0.032884 -0.000006 1.736259 15 1 0 -1.681568 0.000094 2.349504 16 6 0 -1.512860 1.160343 0.530773 17 1 0 -1.257304 2.184001 0.750998 18 6 0 -2.561484 0.712024 -0.274849 19 1 0 -3.211181 1.328154 -0.872273 20 6 0 -1.512974 -1.160262 0.530835 21 1 0 -1.257415 -2.183924 0.751023 22 6 0 -2.561543 -0.711895 -0.274818 23 1 0 -3.211283 -1.327996 -0.872226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.502816 1.488249 0.000000 4 C 2.881461 2.541848 1.501580 0.000000 5 C 2.541832 2.881473 2.482341 1.333164 0.000000 6 C 1.488229 2.502817 2.930829 2.482344 1.501584 7 H 1.093887 2.156436 3.477245 3.926942 3.476826 8 H 2.156436 1.093893 2.182882 3.476827 3.926939 9 H 3.971099 3.503586 2.195393 1.092934 2.136962 10 H 3.503567 3.971110 3.497568 2.136962 1.092934 11 O 3.613191 2.377721 1.213751 2.362527 3.567024 12 O 2.377714 3.613196 4.144210 3.567026 2.362527 13 C 2.688394 2.688357 3.109812 3.497300 3.497301 14 H 2.757249 2.757225 2.713008 2.684372 2.684372 15 H 3.769603 3.769550 4.079187 4.393013 4.393028 16 C 2.824546 2.184440 2.748579 3.748882 4.140992 17 H 3.574940 2.597175 2.663283 3.792569 4.495189 18 C 3.027827 2.683344 3.745347 4.811333 5.004712 19 H 3.827550 3.313655 4.366263 5.600493 5.908170 20 C 2.184564 2.824595 3.788979 4.141039 3.748921 21 H 2.597231 3.574940 4.460348 4.495169 3.792541 22 C 2.683402 3.027842 4.266270 5.004735 4.811336 23 H 3.313716 3.827580 5.181624 5.908197 5.600497 6 7 8 9 10 6 C 0.000000 7 H 2.182871 0.000000 8 H 3.477237 2.499722 0.000000 9 H 3.497571 5.012367 4.336015 0.000000 10 H 2.195396 4.336012 5.012363 2.529399 0.000000 11 O 4.144208 4.506212 2.629493 2.575735 4.492783 12 O 1.213754 2.629494 4.506213 4.492784 2.575732 13 C 3.109813 3.401438 3.401458 4.298765 4.298765 14 H 2.713008 3.685608 3.685627 3.390935 3.390933 15 H 4.079220 4.397399 4.397397 5.062528 5.062549 16 C 3.788914 3.434708 2.448786 4.517660 5.126294 17 H 4.460343 4.284828 2.727878 4.348251 5.473158 18 C 4.266221 3.179441 2.559246 5.695646 6.003486 19 H 5.181567 3.828423 2.831526 6.441873 6.943768 20 C 2.748627 2.448844 3.434809 5.126335 4.517684 21 H 2.663270 2.727896 4.284878 5.473133 4.348207 22 C 3.745337 2.559237 3.179527 6.003511 5.695637 23 H 4.366253 2.831534 3.828522 6.943797 6.441861 11 12 13 14 15 11 O 0.000000 12 O 5.357281 0.000000 13 C 3.834543 3.834528 0.000000 14 H 3.511216 3.511197 1.097532 0.000000 15 H 4.652559 4.652589 1.113532 1.759042 0.000000 16 C 3.136981 4.719376 1.519354 2.233816 2.163891 17 H 2.621354 5.501956 2.288470 2.690694 2.739466 18 C 4.182476 5.012082 2.354150 3.308377 2.858028 19 H 4.593154 5.943585 3.393586 4.320882 3.805694 20 C 4.719444 3.136995 1.519345 2.233811 2.163887 21 H 5.501970 2.621312 2.288468 2.690663 2.739522 22 C 5.012146 4.182439 2.354149 3.308374 2.858033 23 H 5.943656 4.593114 3.393585 4.320877 3.805705 16 17 18 19 20 16 C 0.000000 17 H 1.077815 0.000000 18 C 1.396291 2.218099 0.000000 19 H 2.209297 2.680507 1.076401 0.000000 20 C 2.320605 3.361241 2.292151 3.323377 0.000000 21 H 3.361233 4.367926 3.337593 4.334396 1.077811 22 C 2.292158 3.337597 1.423919 2.222787 1.396283 23 H 3.323384 4.334399 2.222787 2.656151 2.209291 21 22 23 21 H 0.000000 22 C 2.218101 0.000000 23 H 2.680513 1.076401 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): 1.1336184 0.9409409 0.6120625 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 434.3875427015 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= 3.961050 -2.493650 -1.731912 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) = 0.474518776262E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=4.13D-08 Max=4.75D-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 0.007198514 0.002071452 -0.007857416 2 6 0.007206538 -0.002068421 -0.007860866 3 6 0.000774346 0.000084201 -0.000009229 4 6 0.000279495 0.000022700 0.000390063 5 6 0.000279046 -0.000022936 0.000389977 6 6 0.000778678 -0.000087526 -0.000007571 7 1 -0.000256854 -0.000003321 0.000423780 8 1 -0.000257252 0.000002645 0.000426334 9 1 0.000027289 -0.000003452 0.000048140 10 1 0.000027569 0.000003356 0.000048136 11 8 -0.000567243 -0.000423566 0.000065957 12 8 -0.000567059 0.000425597 0.000065900 13 6 -0.000442571 0.000001145 -0.000418521 14 1 -0.000000539 -0.000000219 -0.000433012 15 1 0.000320889 0.000000012 0.000187631 16 6 -0.008502123 0.001778312 0.006213709 17 1 -0.000087670 -0.000065391 0.000138431 18 6 0.000978838 0.002764303 0.001134682 19 1 0.000210408 -0.000099434 -0.000215578 20 6 -0.008498132 -0.001778953 0.006210823 21 1 -0.000089844 0.000064004 0.000140780 22 6 0.000977531 -0.002763804 0.001133450 23 1 0.000210147 0.000099297 -0.000215601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008502123 RMS 0.002658842 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 = 0.000019566 at pt 1 Maximum DWI gradient std dev = 0.024575351 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 0.31058 # 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 0.055372 -0.685125 -0.948479 2 6 0 0.055401 0.685151 -0.948451 3 6 0 1.109002 1.465475 -0.242256 4 6 0 2.201975 0.666527 0.406682 5 6 0 2.201929 -0.666674 0.406670 6 6 0 1.108898 -1.465535 -0.242282 7 1 0 -0.512214 -1.252594 -1.691803 8 1 0 -0.512122 1.252671 -1.691788 9 1 0 2.991653 1.264430 0.868783 10 1 0 2.991564 -1.264640 0.868760 11 8 0 1.128406 2.678110 -0.213670 12 8 0 1.128204 -2.678171 -0.213688 13 6 0 -1.082406 0.000038 1.410784 14 1 0 -0.031857 -0.000007 1.725790 15 1 0 -1.673874 0.000092 2.355432 16 6 0 -1.531254 1.163580 0.543585 17 1 0 -1.259562 2.184204 0.755364 18 6 0 -2.559151 0.717743 -0.272082 19 1 0 -3.206956 1.326599 -0.878355 20 6 0 -1.531362 -1.163500 0.543641 21 1 0 -1.259712 -2.184133 0.755425 22 6 0 -2.559211 -0.717613 -0.272053 23 1 0 -3.207062 -1.326440 -0.878306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370276 0.000000 3 C 2.496792 1.489192 0.000000 4 C 2.875992 2.538605 1.501342 0.000000 5 C 2.538597 2.875999 2.482268 1.333201 0.000000 6 C 1.489184 2.496794 2.931010 2.482269 1.501344 7 H 1.093940 2.151653 3.481010 3.931093 3.480440 8 H 2.151653 1.093943 2.185057 3.480441 3.931092 9 H 3.965470 3.501354 2.195268 1.092984 2.136908 10 H 3.501346 3.965476 3.497417 2.136908 1.092984 11 O 3.605925 2.379733 1.213127 2.363017 3.567191 12 O 2.379731 3.605929 4.143790 3.567191 2.363017 13 C 2.707417 2.707393 3.111642 3.498512 3.498515 14 H 2.762012 2.761996 2.705994 2.678492 2.678492 15 H 3.791522 3.791483 4.079182 4.389073 4.389088 16 C 2.856807 2.229919 2.771216 3.768660 4.159955 17 H 3.586807 2.622837 2.668691 3.795677 4.497890 18 C 3.043235 2.700818 3.743707 4.809539 5.004518 19 H 3.833371 3.325559 4.364791 5.598531 5.905968 20 C 2.230020 2.856863 3.807974 4.159996 3.768694 21 H 2.622929 3.586852 4.463834 4.497907 3.795691 22 C 2.700861 3.043265 4.268788 5.004540 4.809544 23 H 3.325611 3.833417 5.179552 5.905997 5.598539 6 7 8 9 10 6 C 0.000000 7 H 2.185053 0.000000 8 H 3.481008 2.505265 0.000000 9 H 3.497419 5.016880 4.339712 0.000000 10 H 2.195269 4.339711 5.016880 2.529070 0.000000 11 O 4.143789 4.508541 2.628316 2.577185 4.493138 12 O 1.213127 2.628320 4.508544 4.493138 2.577184 13 C 3.111646 3.394149 3.394152 4.300047 4.300050 14 H 2.705993 3.671465 3.671471 3.387458 3.387458 15 H 4.079215 4.393038 4.393019 5.057254 5.057277 16 C 3.807917 3.445765 2.458345 4.535704 5.143722 17 H 4.463798 4.284710 2.723045 4.351054 5.475350 18 C 4.268743 3.176127 2.547949 5.693142 6.003483 19 H 5.179497 3.817796 2.815896 6.440427 6.941800 20 C 2.771258 2.458416 3.445850 5.143756 4.535724 21 H 2.668729 2.723131 4.284783 5.475357 4.351053 22 C 3.743701 2.547958 3.176199 6.003507 5.693136 23 H 4.364789 2.815926 3.817888 6.941829 6.440421 11 12 13 14 15 11 O 0.000000 12 O 5.356281 0.000000 13 C 3.833877 3.833864 0.000000 14 H 3.504287 3.504266 1.096760 0.000000 15 H 4.650252 4.650280 1.114537 1.758599 0.000000 16 C 3.152940 4.733417 1.518990 2.236009 2.157970 17 H 2.623997 5.503016 2.287257 2.686962 2.739018 18 C 4.176665 5.013206 2.351152 3.300587 2.864013 19 H 4.589527 5.939156 3.393174 4.315404 3.816718 20 C 4.733483 3.152946 1.518986 2.236003 2.157971 21 H 5.503059 2.624004 2.287255 2.686940 2.739049 22 C 5.013269 4.176629 2.351153 3.300585 2.864018 23 H 5.939230 4.589491 3.393175 4.315399 3.816728 16 17 18 19 20 16 C 0.000000 17 H 1.077191 0.000000 18 C 1.385878 2.212485 0.000000 19 H 2.203739 2.682698 1.076068 0.000000 20 C 2.327081 3.365387 2.293650 3.321187 0.000000 21 H 3.365382 4.368337 3.341436 4.334309 1.077189 22 C 2.293655 3.341440 1.435356 2.228448 1.385874 23 H 3.321191 4.334312 2.228448 2.653039 2.203736 21 22 23 21 H 0.000000 22 C 2.212485 0.000000 23 H 2.682701 1.076068 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): 1.1308846 0.9371115 0.6110616 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 434.0525753766 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.448355658148E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=4.64D-08 Max=6.92D-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 0.011308705 0.002839016 -0.012344259 2 6 0.011311859 -0.002839972 -0.012347306 3 6 0.001588327 0.000010182 -0.000472328 4 6 0.000571153 0.000034668 0.000783711 5 6 0.000571394 -0.000034725 0.000783550 6 6 0.001588238 -0.000010325 -0.000471512 7 1 -0.000329427 -0.000060718 0.000472752 8 1 -0.000329258 0.000060573 0.000473020 9 1 0.000043670 -0.000011471 0.000099205 10 1 0.000043716 0.000011483 0.000099170 11 8 -0.000990830 -0.000533187 0.000243250 12 8 -0.000990486 0.000533266 0.000242853 13 6 -0.001180371 -0.000000013 -0.000271318 14 1 0.000027706 0.000000069 -0.000734316 15 1 0.000562192 -0.000000170 0.000396409 16 6 -0.012927872 0.002608274 0.009883017 17 1 -0.000245832 0.000002903 0.000369582 18 6 0.000998226 0.003509568 0.001631258 19 1 0.000275971 -0.000116261 -0.000359099 20 6 -0.012925382 -0.002606716 0.009880507 21 1 -0.000246133 -0.000003243 0.000369989 22 6 0.000998480 -0.003509441 0.001630961 23 1 0.000275955 0.000116241 -0.000359096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012927872 RMS 0.004110569 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 = 0.000019283 at pt 67 Maximum DWI gradient std dev = 0.020006309 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31048 NET REACTION COORDINATE UP TO THIS POINT = 0.62106 # 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 0.070948 -0.680821 -0.965431 2 6 0 0.070981 0.680845 -0.965407 3 6 0 1.111520 1.465490 -0.243228 4 6 0 2.202860 0.666560 0.407880 5 6 0 2.202814 -0.666707 0.407867 6 6 0 1.111416 -1.465549 -0.243253 7 1 0 -0.517984 -1.254971 -1.686722 8 1 0 -0.517891 1.255048 -1.686707 9 1 0 2.992331 1.264242 0.870720 10 1 0 2.992243 -1.264453 0.870697 11 8 0 1.127334 2.677608 -0.213328 12 8 0 1.127132 -2.677669 -0.213346 13 6 0 -1.084334 0.000038 1.410712 14 1 0 -0.030821 -0.000006 1.713658 15 1 0 -1.664541 0.000089 2.363200 16 6 0 -1.549043 1.166885 0.557039 17 1 0 -1.264553 2.184772 0.762538 18 6 0 -2.557874 0.722396 -0.269727 19 1 0 -3.202992 1.325155 -0.884395 20 6 0 -1.549147 -1.166804 0.557093 21 1 0 -1.264707 -2.184701 0.762603 22 6 0 -2.557934 -0.722266 -0.269699 23 1 0 -3.203098 -1.324997 -0.884345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361666 0.000000 3 C 2.492191 1.489943 0.000000 4 C 2.871666 2.535947 1.501084 0.000000 5 C 2.535941 2.871670 2.482158 1.333267 0.000000 6 C 1.489937 2.492192 2.931039 2.482160 1.501086 7 H 1.093961 2.148152 3.484231 3.934797 3.483691 8 H 2.148152 1.093962 2.186984 3.483691 3.934796 9 H 3.960959 3.499429 2.195184 1.093028 2.136852 10 H 3.499422 3.960964 3.497218 2.136852 1.093028 11 O 3.600091 2.380875 1.212590 2.363677 3.567490 12 O 2.380874 3.600093 4.143296 3.567490 2.363677 13 C 2.728425 2.728405 3.115260 3.500796 3.500798 14 H 2.766113 2.766100 2.698522 2.671834 2.671835 15 H 3.815147 3.815113 4.080120 4.384547 4.384561 16 C 2.890727 2.275644 2.794313 3.788053 4.178605 17 H 3.602924 2.651649 2.678555 3.801802 4.503260 18 C 3.060021 2.719665 3.743975 4.809040 5.005287 19 H 3.840468 3.337754 4.364150 5.597049 5.904252 20 C 2.275735 2.890783 3.827353 4.178642 3.788084 21 H 2.651742 3.602976 4.470128 4.503281 3.801822 22 C 2.719703 3.060054 4.272221 5.005308 4.809044 23 H 3.337802 3.840517 5.178202 5.904281 5.597057 6 7 8 9 10 6 C 0.000000 7 H 2.186981 0.000000 8 H 3.484229 2.510019 0.000000 9 H 3.497219 5.020882 4.343061 0.000000 10 H 2.195185 4.343061 5.020881 2.528695 0.000000 11 O 4.143296 4.510337 2.627031 2.578949 4.493644 12 O 1.212591 2.627035 4.510339 4.493644 2.578948 13 C 3.115263 3.389675 3.389677 4.302209 4.302213 14 H 2.698522 3.657164 3.657168 3.383536 3.383537 15 H 4.080151 4.392225 4.392206 5.050944 5.050967 16 C 3.827299 3.458748 2.470920 4.553235 5.160723 17 H 4.470088 4.288132 2.724095 4.356620 5.479887 18 C 4.272177 3.174745 2.540292 5.692012 6.004326 19 H 5.178147 3.809206 2.803282 6.439423 6.940270 20 C 2.794351 2.470987 3.458828 5.160753 4.553253 21 H 2.678598 2.724186 4.288208 5.479897 4.356623 22 C 3.743968 2.540301 3.174816 6.004350 5.692006 23 H 4.364148 2.803311 3.809298 6.940299 6.439417 11 12 13 14 15 11 O 0.000000 12 O 5.355278 0.000000 13 C 3.833845 3.833831 0.000000 14 H 3.496314 3.496295 1.096206 0.000000 15 H 4.647813 4.647840 1.115291 1.758109 0.000000 16 C 3.168397 4.747210 1.518632 2.237051 2.153362 17 H 2.629890 5.505982 2.285973 2.683277 2.737690 18 C 4.172145 5.014269 2.348829 3.292671 2.872643 19 H 4.585977 5.934887 3.392957 4.309130 3.830078 20 C 4.747273 3.168401 1.518630 2.237046 2.153364 21 H 5.506029 2.629903 2.285971 2.683258 2.737715 22 C 5.014332 4.172108 2.348829 3.292668 2.872647 23 H 5.934960 4.585941 3.392958 4.309126 3.830086 16 17 18 19 20 16 C 0.000000 17 H 1.076689 0.000000 18 C 1.377990 2.208347 0.000000 19 H 2.199620 2.684935 1.075784 0.000000 20 C 2.333689 3.369905 2.295699 3.320082 0.000000 21 H 3.369901 4.369473 3.345026 4.334586 1.076688 22 C 2.295703 3.345029 1.444662 2.232909 1.377987 23 H 3.320085 4.334589 2.232909 2.650151 2.199619 21 22 23 21 H 0.000000 22 C 2.208347 0.000000 23 H 2.684938 1.075784 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): 1.1278283 0.9327694 0.6099132 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 433.6584902187 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.414744909516E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=1.44D-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 0.012991507 0.002457410 -0.014373219 2 6 0.012994708 -0.002458684 -0.014375997 3 6 0.002417366 -0.000050966 -0.001173743 4 6 0.000810534 0.000040382 0.001123325 5 6 0.000810669 -0.000040471 0.001123169 6 6 0.002417262 0.000050644 -0.001172791 7 1 -0.000224036 -0.000069784 0.000348769 8 1 -0.000224025 0.000069763 0.000348796 9 1 0.000049531 -0.000014699 0.000154100 10 1 0.000049566 0.000014701 0.000154064 11 8 -0.001312662 -0.000582329 0.000473802 12 8 -0.001312340 0.000582453 0.000473372 13 6 -0.002052925 0.000000053 0.000381590 14 1 0.000027740 0.000000067 -0.000936717 15 1 0.000745662 -0.000000185 0.000578531 16 6 -0.014326657 0.002828972 0.011563330 17 1 -0.000473063 0.000048273 0.000623797 18 6 0.000421821 0.003219040 0.001654136 19 1 0.000282164 -0.000110214 -0.000403434 20 6 -0.014323819 -0.002827473 0.011560791 21 1 -0.000473325 -0.000048291 0.000624033 22 6 0.000422142 -0.003218842 0.001653733 23 1 0.000282180 0.000110182 -0.000403437 ------------------------------------------------------------------- Cartesian Forces: Max 0.014375997 RMS 0.004684933 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 = 0.000013200 at pt 45 Maximum DWI gradient std dev = 0.011757544 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31049 NET REACTION COORDINATE UP TO THIS POINT = 0.93156 # 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 0.086582 -0.677672 -0.982732 2 6 0 0.086618 0.677695 -0.982711 3 6 0 1.114790 1.465431 -0.245021 4 6 0 2.203939 0.666602 0.409351 5 6 0 2.203894 -0.666748 0.409338 6 6 0 1.114686 -1.465491 -0.245045 7 1 0 -0.521085 -1.256921 -1.684081 8 1 0 -0.520992 1.256998 -1.684066 9 1 0 2.992959 1.264057 0.873338 10 1 0 2.992871 -1.264268 0.873314 11 8 0 1.126087 2.677097 -0.212799 12 8 0 1.125885 -2.677158 -0.212818 13 6 0 -1.087171 0.000038 1.411560 14 1 0 -0.029956 -0.000005 1.700079 15 1 0 -1.653723 0.000086 2.372796 16 6 0 -1.566197 1.170027 0.570848 17 1 0 -1.272547 2.185615 0.772616 18 6 0 -2.557544 0.726039 -0.267675 19 1 0 -3.199341 1.323882 -0.890181 20 6 0 -1.566299 -1.169944 0.570899 21 1 0 -1.272705 -2.185544 0.772684 22 6 0 -2.557604 -0.725909 -0.267647 23 1 0 -3.199447 -1.323725 -0.890132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355367 0.000000 3 C 2.488839 1.490588 0.000000 4 C 2.868479 2.533971 1.500859 0.000000 5 C 2.533967 2.868481 2.482039 1.333350 0.000000 6 C 1.490583 2.488839 2.930922 2.482041 1.500860 7 H 1.093928 2.145684 3.486858 3.938039 3.486576 8 H 2.145685 1.093929 2.188625 3.486576 3.938038 9 H 3.957567 3.497935 2.195175 1.093064 2.136804 10 H 3.497931 3.957569 3.497015 2.136804 1.093064 11 O 3.595531 2.381358 1.212147 2.364514 3.567916 12 O 2.381357 3.595532 4.142729 3.567916 2.364514 13 C 2.751294 2.751279 3.120941 3.504303 3.504306 14 H 2.769528 2.769518 2.690978 2.664701 2.664703 15 H 3.840259 3.840231 4.082263 4.379603 4.379617 16 C 2.925625 2.321149 2.817907 3.807026 4.196834 17 H 3.623105 2.683715 2.693257 3.811210 4.511495 18 C 3.077842 2.739564 3.746099 4.809743 5.006945 19 H 3.848646 3.350172 4.364402 5.596092 5.903076 20 C 2.321231 2.925680 3.846968 4.196867 3.807053 21 H 2.683807 3.623162 4.479450 4.511518 3.811233 22 C 2.739597 3.077878 4.276560 5.006966 4.809747 23 H 3.350215 3.848698 5.177664 5.903104 5.596099 6 7 8 9 10 6 C 0.000000 7 H 2.188623 0.000000 8 H 3.486856 2.513918 0.000000 9 H 3.497016 5.024363 4.346057 0.000000 10 H 2.195176 4.346057 5.024361 2.528325 0.000000 11 O 4.142729 4.511578 2.625676 2.581004 4.494316 12 O 1.212147 2.625681 4.511580 4.494316 2.581003 13 C 3.120944 3.388715 3.388718 4.305216 4.305220 14 H 2.690978 3.643293 3.643296 3.379255 3.379258 15 H 4.082291 4.395588 4.395570 5.043576 5.043598 16 C 3.846917 3.473764 2.486897 4.570147 5.177101 17 H 4.479407 4.295475 2.731749 4.365083 5.486859 18 C 4.276516 3.175768 2.536853 5.692052 6.005855 19 H 5.177609 3.803141 2.794330 6.438801 6.939159 20 C 2.817941 2.486960 3.473841 5.177128 4.570162 21 H 2.693303 2.731843 4.295553 5.486872 4.365090 22 C 3.746092 2.536862 3.175838 6.005877 5.692047 23 H 4.364399 2.794359 3.803233 6.939188 6.438795 11 12 13 14 15 11 O 0.000000 12 O 5.354255 0.000000 13 C 3.834540 3.834527 0.000000 14 H 3.487465 3.487447 1.095877 0.000000 15 H 4.645324 4.645349 1.115776 1.757604 0.000000 16 C 3.183356 4.760491 1.518268 2.237001 2.150218 17 H 2.639326 5.510909 2.284592 2.679768 2.735399 18 C 4.168786 5.015218 2.347106 3.284494 2.883746 19 H 4.582507 5.930829 3.392910 4.301991 3.845568 20 C 4.760551 3.183357 1.518266 2.236997 2.150221 21 H 5.510957 2.639343 2.284590 2.679751 2.735419 22 C 5.015280 4.168749 2.347107 3.284492 2.883749 23 H 5.930902 4.582470 3.392911 4.301988 3.845574 16 17 18 19 20 16 C 0.000000 17 H 1.076271 0.000000 18 C 1.372230 2.205399 0.000000 19 H 2.196688 2.687008 1.075562 0.000000 20 C 2.339970 3.374426 2.297939 3.319751 0.000000 21 H 3.374423 4.371159 3.348204 4.335103 1.076271 22 C 2.297941 3.348207 1.451948 2.236296 1.372228 23 H 3.319754 4.335105 2.236296 2.647607 2.196687 21 22 23 21 H 0.000000 22 C 2.205399 0.000000 23 H 2.687010 1.075562 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): 1.1245178 0.9279472 0.6086389 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 433.2109940362 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.378813472889E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=4.51D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=9.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=2.81D-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=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.91D-09 Max=9.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013190894 0.001804434 -0.014791762 2 6 0.013193649 -0.001805698 -0.014794249 3 6 0.003090418 -0.000106993 -0.001924204 4 6 0.000995677 0.000043769 0.001362315 5 6 0.000995753 -0.000043884 0.001362199 6 6 0.003090225 0.000106626 -0.001923209 7 1 -0.000047258 -0.000060417 0.000146199 8 1 -0.000047221 0.000060369 0.000146190 9 1 0.000040201 -0.000013247 0.000212912 10 1 0.000040229 0.000013244 0.000212881 11 8 -0.001517236 -0.000608062 0.000706606 12 8 -0.001516918 0.000608137 0.000706171 13 6 -0.002840508 0.000000087 0.001218504 14 1 0.000000279 0.000000073 -0.001037066 15 1 0.000852489 -0.000000192 0.000700384 16 6 -0.014111796 0.002587299 0.011864486 17 1 -0.000689371 0.000076571 0.000832540 18 6 -0.000221522 0.002528777 0.001540980 19 1 0.000260839 -0.000094523 -0.000388588 20 6 -0.014109137 -0.002585746 0.011862101 21 1 -0.000689524 -0.000076547 0.000832672 22 6 -0.000221038 -0.002528567 0.001540541 23 1 0.000260876 0.000094487 -0.000388602 ------------------------------------------------------------------- Cartesian Forces: Max 0.014794249 RMS 0.004749245 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= -0.0024939275 Current lowest Hessian eigenvalue = 0.0000864204 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007743 at pt 34 Maximum DWI gradient std dev = 0.008458823 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31050 NET REACTION COORDINATE UP TO THIS POINT = 1.24206 # 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 0.102135 -0.675394 -1.000190 2 6 0 0.102175 0.675416 -1.000172 3 6 0 1.118792 1.465299 -0.247696 4 6 0 2.205221 0.666649 0.411060 5 6 0 2.205175 -0.666796 0.411048 6 6 0 1.118687 -1.465360 -0.247719 7 1 0 -0.521410 -1.258462 -1.684121 8 1 0 -0.521317 1.258538 -1.684106 9 1 0 2.993371 1.263912 0.876835 10 1 0 2.993284 -1.264122 0.876811 11 8 0 1.124684 2.676550 -0.212070 12 8 0 1.124483 -2.676611 -0.212089 13 6 0 -1.090909 0.000038 1.413421 14 1 0 -0.029480 -0.000004 1.685489 15 1 0 -1.641810 0.000084 2.383960 16 6 0 -1.582753 1.172811 0.584731 17 1 0 -1.283458 2.186623 0.785312 18 6 0 -2.557982 0.728812 -0.265794 19 1 0 -3.195994 1.322794 -0.895564 20 6 0 -1.582851 -1.172726 0.584779 21 1 0 -1.283618 -2.186551 0.785380 22 6 0 -2.558041 -0.728682 -0.265766 23 1 0 -3.196099 -1.322637 -0.895516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350810 0.000000 3 C 2.486444 1.491189 0.000000 4 C 2.866300 2.532677 1.500710 0.000000 5 C 2.532674 2.866301 2.481935 1.333446 0.000000 6 C 1.491185 2.486443 2.930659 2.481936 1.500711 7 H 1.093864 2.143951 3.488904 3.940856 3.489135 8 H 2.143952 1.093865 2.189973 3.489135 3.940855 9 H 3.955170 3.496927 2.195262 1.093092 2.136784 10 H 3.496923 3.955171 3.496852 2.136784 1.093092 11 O 3.591973 2.381422 1.211789 2.365492 3.568431 12 O 2.381421 3.591973 4.142067 3.568431 2.365491 13 C 2.775802 2.775790 3.128750 3.509069 3.509072 14 H 2.772425 2.772417 2.683812 2.657533 2.657535 15 H 3.866534 3.866510 4.085755 4.374505 4.374518 16 C 2.960859 2.366072 2.841976 3.825585 4.214584 17 H 3.646783 2.718764 2.712603 3.823776 4.522459 18 C 3.096346 2.760180 3.749854 4.811455 5.009341 19 H 3.857637 3.362731 4.365480 5.595616 5.902400 20 C 2.366145 2.960913 3.866661 4.214614 3.825609 21 H 2.718854 3.646844 4.491640 4.522484 3.823801 22 C 2.760209 3.096383 4.281703 5.009362 4.811458 23 H 3.362771 3.857690 5.177889 5.902428 5.595622 6 7 8 9 10 6 C 0.000000 7 H 2.189971 0.000000 8 H 3.488902 2.517000 0.000000 9 H 3.496853 5.027379 4.348733 0.000000 10 H 2.195263 4.348733 5.027378 2.528033 0.000000 11 O 4.142068 4.512303 2.624303 2.583264 4.495133 12 O 1.211789 2.624307 4.512304 4.495133 2.583263 13 C 3.128752 3.391595 3.391597 4.308903 4.308907 14 H 2.683812 3.630424 3.630427 3.374764 3.374767 15 H 4.085781 4.403239 4.403223 5.035235 5.035257 16 C 3.866613 3.490734 2.506316 4.586342 5.192693 17 H 4.491595 4.306672 2.745947 4.376190 5.496047 18 C 4.281660 3.179392 2.537760 5.692930 6.007819 19 H 5.177835 3.799750 2.789234 6.438408 6.938343 20 C 2.842005 2.506375 3.490808 5.192717 4.586354 21 H 2.712651 2.746042 4.306751 5.496061 4.376199 22 C 3.749846 2.537767 3.179462 6.007840 5.692924 23 H 4.365477 2.789261 3.799842 6.938371 6.438402 11 12 13 14 15 11 O 0.000000 12 O 5.353161 0.000000 13 C 3.835986 3.835974 0.000000 14 H 3.478041 3.478025 1.095743 0.000000 15 H 4.642880 4.642902 1.115992 1.757120 0.000000 16 C 3.197865 4.773060 1.517904 2.236028 2.148488 17 H 2.652159 5.517611 2.283144 2.676587 2.732223 18 C 4.166366 5.016008 2.345885 3.275973 2.896828 19 H 4.579092 5.926964 3.393004 4.294000 3.862684 20 C 4.773117 3.197863 1.517903 2.236023 2.148490 21 H 5.517660 2.652179 2.283143 2.676573 2.732239 22 C 5.016070 4.166328 2.345885 3.275971 2.896830 23 H 5.927036 4.579055 3.393004 4.293997 3.862688 16 17 18 19 20 16 C 0.000000 17 H 1.075929 0.000000 18 C 1.368065 2.203281 0.000000 19 H 2.194611 2.688743 1.075399 0.000000 20 C 2.345537 3.378620 2.300044 3.319829 0.000000 21 H 3.378617 4.373173 3.350867 4.335696 1.075929 22 C 2.300046 3.350870 1.457494 2.238790 1.368063 23 H 3.319831 4.335698 2.238790 2.645431 2.194610 21 22 23 21 H 0.000000 22 C 2.203281 0.000000 23 H 2.688744 1.075399 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): 1.1210444 0.9227171 0.6072707 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 432.7211393483 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.343348794368E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.17D-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 0.012601514 0.001237891 -0.014280386 2 6 0.012603752 -0.001239054 -0.014282486 3 6 0.003550054 -0.000153051 -0.002572133 4 6 0.001122325 0.000044839 0.001480412 5 6 0.001122356 -0.000044977 0.001480364 6 6 0.003549798 0.000152664 -0.002571152 7 1 0.000128678 -0.000046074 -0.000061763 8 1 0.000128725 0.000046016 -0.000061797 9 1 0.000017132 -0.000008926 0.000271465 10 1 0.000017153 0.000008922 0.000271442 11 8 -0.001611843 -0.000644054 0.000899665 12 8 -0.001611525 0.000644089 0.000899241 13 6 -0.003438553 0.000000119 0.002024450 14 1 -0.000045878 0.000000073 -0.001048832 15 1 0.000882199 -0.000000182 0.000757306 16 6 -0.013167156 0.002110545 0.011348844 17 1 -0.000851261 0.000086051 0.000964056 18 6 -0.000720226 0.001832343 0.001428585 19 1 0.000229252 -0.000076090 -0.000343112 20 6 -0.013164809 -0.002109076 0.011346749 21 1 -0.000851336 -0.000085990 0.000964113 22 6 -0.000719653 -0.001832135 0.001428109 23 1 0.000229303 0.000076056 -0.000343140 ------------------------------------------------------------------- Cartesian Forces: Max 0.014282486 RMS 0.004550641 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 = 0.000004280 at pt 34 Maximum DWI gradient std dev = 0.006362871 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31052 NET REACTION COORDINATE UP TO THIS POINT = 1.55258 # 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 0.117534 -0.673733 -1.017651 2 6 0 0.117576 0.673753 -1.017636 3 6 0 1.123462 1.465095 -0.251236 4 6 0 2.206696 0.666701 0.412943 5 6 0 2.206650 -0.666848 0.412930 6 6 0 1.123356 -1.465156 -0.251257 7 1 0 -0.519106 -1.259638 -1.686819 8 1 0 -0.519012 1.259714 -1.686805 9 1 0 2.993402 1.263831 0.881366 10 1 0 2.993315 -1.264041 0.881342 11 8 0 1.123156 2.675931 -0.211146 12 8 0 1.122955 -2.675993 -0.211165 13 6 0 -1.095503 0.000038 1.416315 14 1 0 -0.029612 -0.000003 1.670416 15 1 0 -1.629323 0.000081 2.396316 16 6 0 -1.598769 1.175131 0.598482 17 1 0 -1.296940 2.187683 0.800127 18 6 0 -2.559019 0.730889 -0.263977 19 1 0 -3.192938 1.321893 -0.900448 20 6 0 -1.598865 -1.175044 0.598528 21 1 0 -1.297100 -2.187610 0.800196 22 6 0 -2.559077 -0.730759 -0.263950 23 1 0 -3.193042 -1.321736 -0.900399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347485 0.000000 3 C 2.484727 1.491777 0.000000 4 C 2.864953 2.532000 1.500654 0.000000 5 C 2.531998 2.864953 2.481853 1.333548 0.000000 6 C 1.491774 2.484726 2.930252 2.481854 1.500655 7 H 1.093792 2.142702 3.490430 3.943320 3.491431 8 H 2.142702 1.093793 2.191064 3.491431 3.943319 9 H 3.953610 3.496395 2.195443 1.093111 2.136804 10 H 3.496392 3.953611 3.496751 2.136804 1.093111 11 O 3.589147 2.381247 1.211500 2.366549 3.568978 12 O 2.381247 3.589147 4.141282 3.568978 2.366549 13 C 2.801717 2.801708 3.138618 3.515069 3.515072 14 H 2.775116 2.775109 2.677468 2.650812 2.650815 15 H 3.893675 3.893656 4.090675 4.369576 4.369589 16 C 2.995977 2.410199 2.866468 3.843760 4.231847 17 H 3.673248 2.756284 2.736027 3.839110 4.535792 18 C 3.115272 2.781263 3.754981 4.813978 5.012332 19 H 3.867232 3.375399 4.367298 5.595562 5.902169 20 C 2.410264 2.996031 3.886321 4.231874 3.843781 21 H 2.756372 3.673311 4.506316 4.535818 3.839135 22 C 2.781288 3.115311 4.287543 5.012352 4.813980 23 H 3.375436 3.867287 5.178807 5.902196 5.595568 6 7 8 9 10 6 C 0.000000 7 H 2.191063 0.000000 8 H 3.490428 2.519352 0.000000 9 H 3.496753 5.030028 4.351158 0.000000 10 H 2.195444 4.351158 5.030026 2.527872 0.000000 11 O 4.141282 4.512576 2.622968 2.585620 4.496044 12 O 1.211500 2.622971 4.512577 4.496043 2.585619 13 C 3.138619 3.398303 3.398306 4.313060 4.313064 14 H 2.677468 3.619021 3.619024 3.370236 3.370240 15 H 4.090698 4.414915 4.414900 5.026104 5.026126 16 C 3.886276 3.509470 2.528946 4.601731 5.207380 17 H 4.506271 4.321337 2.766068 4.389435 5.507021 18 C 4.287501 3.185580 2.542779 5.694315 6.009985 19 H 5.178753 3.798955 2.787849 6.438092 6.937691 20 C 2.866494 2.529001 3.509540 5.207401 4.601741 21 H 2.736075 2.766162 4.321416 5.507036 4.389445 22 C 3.754972 2.542784 3.185649 6.010005 5.694308 23 H 4.367293 2.787875 3.799046 6.937718 6.438085 11 12 13 14 15 11 O 0.000000 12 O 5.351924 0.000000 13 C 3.838162 3.838149 0.000000 14 H 3.468397 3.468383 1.095760 0.000000 15 H 4.640601 4.640622 1.115960 1.756704 0.000000 16 C 3.211974 4.784816 1.517554 2.234331 2.147995 17 H 2.667945 5.525753 2.281678 2.673854 2.728351 18 C 4.164661 5.016629 2.345081 3.267106 2.911284 19 H 4.575721 5.923270 3.393218 4.285251 3.880815 20 C 4.784870 3.211970 1.517553 2.234328 2.147997 21 H 5.525802 2.667966 2.281677 2.673842 2.728363 22 C 5.016689 4.164623 2.345081 3.267104 2.911286 23 H 5.923342 4.575684 3.393218 4.285249 3.880818 16 17 18 19 20 16 C 0.000000 17 H 1.075649 0.000000 18 C 1.365016 2.201683 0.000000 19 H 2.193104 2.690047 1.075283 0.000000 20 C 2.350175 3.382267 2.301824 3.320044 0.000000 21 H 3.382265 4.375292 3.352989 4.336242 1.075649 22 C 2.301825 3.352991 1.461648 2.240600 1.365015 23 H 3.320045 4.336244 2.240600 2.643629 2.193103 21 22 23 21 H 0.000000 22 C 2.201683 0.000000 23 H 2.690048 1.075283 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): 1.1174908 0.9171558 0.6058368 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 432.2001524377 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.309737666357E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.011652781 0.000829818 -0.013290463 2 6 0.011654498 -0.000830852 -0.013292175 3 6 0.003796958 -0.000189647 -0.003035553 4 6 0.001190421 0.000043522 0.001484724 5 6 0.001190422 -0.000043673 0.001484750 6 6 0.003796661 0.000189261 -0.003034651 7 1 0.000269620 -0.000032790 -0.000235238 8 1 0.000269666 0.000032730 -0.000235287 9 1 -0.000014221 -0.000003811 0.000322599 10 1 -0.000014206 0.000003808 0.000322588 11 8 -0.001612440 -0.000700733 0.001028839 12 8 -0.001612126 0.000700738 0.001028448 13 6 -0.003830566 0.000000146 0.002682262 14 1 -0.000100424 0.000000068 -0.000993152 15 1 0.000846677 -0.000000160 0.000759735 16 6 -0.011948506 0.001583416 0.010430335 17 1 -0.000944613 0.000081083 0.001017173 18 6 -0.001045668 0.001272821 0.001341888 19 1 0.000195616 -0.000058194 -0.000286958 20 6 -0.011946528 -0.001582087 0.010428574 21 1 -0.000944628 -0.000081000 0.001017174 22 6 -0.001045071 -0.001272628 0.001341387 23 1 0.000195678 0.000058165 -0.000286999 ------------------------------------------------------------------- Cartesian Forces: Max 0.013292175 RMS 0.004230654 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 = 0.000002261 at pt 34 Maximum DWI gradient std dev = 0.005035193 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 1.86312 # 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 0.132756 -0.672496 -1.035012 2 6 0 0.132800 0.672515 -1.034999 3 6 0 1.128713 1.464816 -0.255557 4 6 0 2.208345 0.666752 0.414919 5 6 0 2.208299 -0.666900 0.414907 6 6 0 1.128607 -1.464878 -0.255578 7 1 0 -0.514464 -1.260511 -1.691965 8 1 0 -0.514370 1.260586 -1.691951 9 1 0 2.992927 1.263828 0.886990 10 1 0 2.992840 -1.264039 0.886966 11 8 0 1.121543 2.675202 -0.210053 12 8 0 1.121342 -2.675263 -0.210072 13 6 0 -1.100894 0.000038 1.420210 14 1 0 -0.030539 -0.000002 1.655403 15 1 0 -1.616832 0.000079 2.409471 16 6 0 -1.614308 1.176966 0.611987 17 1 0 -1.312503 2.188706 0.816494 18 6 0 -2.560521 0.732437 -0.262150 19 1 0 -3.190157 1.321175 -0.904797 20 6 0 -1.614401 -1.176877 0.612030 21 1 0 -1.312663 -2.188632 0.816563 22 6 0 -2.560578 -0.732306 -0.262123 23 1 0 -3.190260 -1.321019 -0.904749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345012 0.000000 3 C 2.483462 1.492351 0.000000 4 C 2.864255 2.531834 1.500683 0.000000 5 C 2.531833 2.864255 2.481782 1.333652 0.000000 6 C 1.492349 2.483461 2.929694 2.481783 1.500684 7 H 1.093728 2.141762 3.491519 3.945503 3.493526 8 H 2.141763 1.093729 2.191953 3.493525 3.945501 9 H 3.952724 3.496286 2.195701 1.093124 2.136870 10 H 3.496284 3.952723 3.496709 2.136870 1.093124 11 O 3.586829 2.380946 1.211263 2.367615 3.569490 12 O 2.380946 3.586829 4.140336 3.569490 2.367614 13 C 2.828836 2.828829 3.150383 3.522241 3.522244 14 H 2.777994 2.777989 2.672326 2.644989 2.644992 15 H 3.921464 3.921448 4.097054 4.365166 4.365178 16 C 3.030734 2.453450 2.891306 3.861584 4.248648 17 H 3.701801 2.795668 2.762761 3.856680 4.551023 18 C 3.134469 2.802653 3.761233 4.817139 5.015795 19 H 3.877297 3.388179 4.369758 5.595869 5.902321 20 C 2.453509 3.030786 3.905883 4.248672 3.861602 21 H 2.795753 3.701865 4.522990 4.551048 3.856705 22 C 2.802674 3.134509 4.293979 5.015813 4.817140 23 H 3.388213 3.877354 5.180334 5.902347 5.595874 6 7 8 9 10 6 C 0.000000 7 H 2.191953 0.000000 8 H 3.491517 2.521097 0.000000 9 H 3.496711 5.032404 4.353399 0.000000 10 H 2.195702 4.353398 5.032401 2.527867 0.000000 11 O 4.140336 4.512474 2.621712 2.587964 4.496979 12 O 1.211263 2.621715 4.512475 4.496979 2.587963 13 C 3.150384 3.408595 3.408598 4.317506 4.317510 14 H 2.672326 3.609423 3.609426 3.365868 3.365873 15 H 4.097075 4.430133 4.430120 5.016462 5.016482 16 C 3.905840 3.529751 2.554405 4.616252 5.221104 17 H 4.522945 4.338932 2.791187 4.404213 5.519275 18 C 4.293938 3.194145 2.551472 5.695936 6.012171 19 H 5.180280 3.800536 2.789825 6.437726 6.937089 20 C 2.891329 2.554456 3.529819 5.221122 4.616260 21 H 2.762808 2.791279 4.339011 5.519289 4.404224 22 C 3.761222 2.551476 3.194213 6.012190 5.695928 23 H 4.369752 2.789848 3.800626 6.937115 6.437718 11 12 13 14 15 11 O 0.000000 12 O 5.350465 0.000000 13 C 3.841027 3.841015 0.000000 14 H 3.458892 3.458880 1.095890 0.000000 15 H 4.638630 4.638649 1.115719 1.756401 0.000000 16 C 3.225731 4.795751 1.517227 2.232106 2.148492 17 H 2.686086 5.534947 2.280245 2.671637 2.724019 18 C 4.163490 5.017096 2.344623 3.257957 2.926509 19 H 4.572398 5.919729 3.393535 4.275900 3.899361 20 C 4.795803 3.225725 1.517226 2.232103 2.148494 21 H 5.534996 2.686107 2.280244 2.671628 2.724028 22 C 5.017155 4.163452 2.344622 3.257956 2.926510 23 H 5.919800 4.572359 3.393535 4.275898 3.899363 16 17 18 19 20 16 C 0.000000 17 H 1.075420 0.000000 18 C 1.362732 2.200396 0.000000 19 H 2.191969 2.690918 1.075198 0.000000 20 C 2.353843 3.385277 2.303218 3.320246 0.000000 21 H 3.385275 4.377338 3.354611 4.336682 1.075420 22 C 2.303219 3.354612 1.464743 2.241916 1.362732 23 H 3.320247 4.336684 2.241916 2.642195 2.191969 21 22 23 21 H 0.000000 22 C 2.200396 0.000000 23 H 2.690918 1.075198 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): 1.1139219 0.9113329 0.6043579 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 431.6575742905 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.278612080312E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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= 14 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 0.010582976 0.000554574 -0.012097061 2 6 0.010584223 -0.000555473 -0.012098402 3 6 0.003859515 -0.000218693 -0.003291674 4 6 0.001206071 0.000039957 0.001400578 5 6 0.001206039 -0.000040117 0.001400686 6 6 0.003859214 0.000218319 -0.003290881 7 1 0.000367410 -0.000022594 -0.000360606 8 1 0.000367448 0.000022536 -0.000360657 9 1 -0.000047013 0.000000510 0.000359086 10 1 -0.000047006 -0.000000512 0.000359088 11 8 -0.001538036 -0.000771667 0.001086550 12 8 -0.001537729 0.000771651 0.001086203 13 6 -0.004045597 0.000000164 0.003147451 14 1 -0.000154432 0.000000061 -0.000892720 15 1 0.000763578 -0.000000132 0.000723754 16 6 -0.010675249 0.001114473 0.009366460 17 1 -0.000974342 0.000067844 0.001006984 18 6 -0.001228953 0.000866445 0.001273691 19 1 0.000164068 -0.000042555 -0.000231819 20 6 -0.010673631 -0.001113302 0.009365023 21 1 -0.000974320 -0.000067750 0.001006952 22 6 -0.001228374 -0.000866269 0.001273186 23 1 0.000164137 0.000042530 -0.000231870 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098402 RMS 0.003864893 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 = 0.000001104 at pt 34 Maximum DWI gradient std dev = 0.004249938 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 2.17370 # 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 0.147816 -0.671554 -1.052216 2 6 0 0.147862 0.671571 -1.052204 3 6 0 1.134447 1.464457 -0.260537 4 6 0 2.210143 0.666801 0.416914 5 6 0 2.210097 -0.666948 0.416902 6 6 0 1.134341 -1.464519 -0.260556 7 1 0 -0.507809 -1.261148 -1.699259 8 1 0 -0.507715 1.261221 -1.699247 9 1 0 2.991887 1.263902 0.893652 10 1 0 2.991800 -1.264113 0.893627 11 8 0 1.119890 2.674328 -0.208828 12 8 0 1.119689 -2.674389 -0.208848 13 6 0 -1.107034 0.000039 1.425033 14 1 0 -0.032407 -0.000001 1.640943 15 1 0 -1.604888 0.000077 2.423072 16 6 0 -1.629430 1.178356 0.625197 17 1 0 -1.329623 2.189636 0.833879 18 6 0 -2.562388 0.733594 -0.260263 19 1 0 -3.187628 1.320627 -0.908627 20 6 0 -1.629521 -1.178266 0.625238 21 1 0 -1.329782 -2.189561 0.833948 22 6 0 -2.562445 -0.733463 -0.260238 23 1 0 -3.187729 -1.320471 -0.908581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343126 0.000000 3 C 2.482486 1.492901 0.000000 4 C 2.864040 2.532061 1.500772 0.000000 5 C 2.532060 2.864039 2.481700 1.333749 0.000000 6 C 1.492899 2.482485 2.928976 2.481701 1.500773 7 H 1.093678 2.141025 3.492255 3.947459 3.495457 8 H 2.141025 1.093678 2.192689 3.495457 3.947457 9 H 3.952357 3.496525 2.196009 1.093130 2.136977 10 H 3.496523 3.952356 3.496706 2.136977 1.093130 11 O 3.584851 2.380579 1.211063 2.368622 3.569904 12 O 2.380579 3.584850 4.139195 3.569904 2.368621 13 C 2.857000 2.856996 3.163843 3.530515 3.530518 14 H 2.781469 2.781465 2.668672 2.640435 2.640439 15 H 3.949770 3.949757 4.104890 4.361611 4.361623 16 C 3.065042 2.495850 2.916400 3.879096 4.265032 17 H 3.731835 2.836334 2.792001 3.875929 4.567665 18 C 3.153861 2.824265 3.768388 4.820797 5.019630 19 H 3.887749 3.401085 4.372761 5.596470 5.902789 20 C 2.495904 3.065094 3.925315 4.265054 3.879112 21 H 2.836416 3.731900 4.541163 4.567689 3.875954 22 C 2.824283 3.153901 4.300914 5.019648 4.820798 23 H 3.401116 3.887805 5.182373 5.902814 5.596474 6 7 8 9 10 6 C 0.000000 7 H 2.192688 0.000000 8 H 3.492254 2.522369 0.000000 9 H 3.496707 5.034574 4.355495 0.000000 10 H 2.196010 4.355495 5.034572 2.528015 0.000000 11 O 4.139196 4.512068 2.620557 2.590199 4.497863 12 O 1.211063 2.620559 4.512068 4.497862 2.590199 13 C 3.163843 3.422114 3.422118 4.322138 4.322142 14 H 2.668672 3.601867 3.601870 3.361882 3.361887 15 H 4.104908 4.448357 4.448346 5.006668 5.006688 16 C 3.925274 3.551381 2.582276 4.629897 5.233877 17 H 4.541119 4.358908 2.820322 4.419955 5.532328 18 C 4.300873 3.204839 2.563347 5.697606 6.014258 19 H 5.182321 3.804219 2.794735 6.437222 6.936449 20 C 2.916419 2.582323 3.551447 5.233893 4.629904 21 H 2.792047 2.820412 4.358986 5.532341 4.419965 22 C 3.768377 2.563349 3.204907 6.014277 5.697598 23 H 4.372754 2.794756 3.804309 6.936475 6.437213 11 12 13 14 15 11 O 0.000000 12 O 5.348717 0.000000 13 C 3.844544 3.844532 0.000000 14 H 3.449852 3.449841 1.096103 0.000000 15 H 4.637125 4.637143 1.115320 1.756253 0.000000 16 C 3.239180 4.805927 1.516927 2.229518 2.149720 17 H 2.705971 5.544831 2.278892 2.669950 2.719462 18 C 4.162724 5.017438 2.344437 3.248623 2.941962 19 H 4.569128 5.916319 3.393935 4.266121 3.917797 20 C 4.805976 3.239173 1.516926 2.229515 2.149722 21 H 5.544879 2.705992 2.278891 2.669943 2.719469 22 C 5.017497 4.162685 2.344437 3.248622 2.941963 23 H 5.916389 4.569089 3.393935 4.266120 3.917798 16 17 18 19 20 16 C 0.000000 17 H 1.075230 0.000000 18 C 1.360980 2.199300 0.000000 19 H 2.191082 2.691411 1.075132 0.000000 20 C 2.356622 3.387659 2.304249 3.320378 0.000000 21 H 3.387658 4.379197 3.355808 4.337001 1.075230 22 C 2.304249 3.355809 1.467057 2.242889 1.360979 23 H 3.320378 4.337002 2.242889 2.641098 2.191081 21 22 23 21 H 0.000000 22 C 2.199299 0.000000 23 H 2.691410 1.075132 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): 1.1103829 0.9053057 0.6028477 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 431.1006970273 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.250209515353E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 0.009512743 0.000371936 -0.010856506 2 6 0.009513636 -0.000372697 -0.010857507 3 6 0.003775283 -0.000240947 -0.003356250 4 6 0.001179864 0.000034738 0.001259654 5 6 0.001179800 -0.000034907 0.001259827 6 6 0.003775031 0.000240598 -0.003355559 7 1 0.000426829 -0.000015671 -0.000440031 8 1 0.000426859 0.000015616 -0.000440077 9 1 -0.000075253 0.000003274 0.000376178 10 1 -0.000075253 -0.000003276 0.000376195 11 8 -0.001407973 -0.000843397 0.001076941 12 8 -0.001407680 0.000843362 0.001076643 13 6 -0.004125775 0.000000173 0.003422067 14 1 -0.000201656 0.000000054 -0.000767886 15 1 0.000651255 -0.000000106 0.000665080 16 6 -0.009448715 0.000747031 0.008296125 17 1 -0.000954322 0.000051715 0.000953250 18 6 -0.001308387 0.000585766 0.001215306 19 1 0.000136587 -0.000030059 -0.000183191 20 6 -0.009447413 -0.000746021 0.008294969 21 1 -0.000954278 -0.000051617 0.000953201 22 6 -0.001307841 -0.000585605 0.001214819 23 1 0.000136656 0.000030040 -0.000183248 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857507 RMS 0.003491612 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 = 0.000000441 at pt 34 Maximum DWI gradient std dev = 0.003821391 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 2.48429 # 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 0.162752 -0.670817 -1.069241 2 6 0 0.162799 0.670834 -1.069231 3 6 0 1.140560 1.464014 -0.266029 4 6 0 2.212062 0.666843 0.418863 5 6 0 2.212015 -0.666991 0.418851 6 6 0 1.140454 -1.464077 -0.266047 7 1 0 -0.499428 -1.261610 -1.708405 8 1 0 -0.499333 1.261683 -1.708394 9 1 0 2.990299 1.264044 0.901184 10 1 0 2.990212 -1.264254 0.901160 11 8 0 1.118244 2.673285 -0.207519 12 8 0 1.118044 -2.673346 -0.207539 13 6 0 -1.113896 0.000039 1.430697 14 1 0 -0.035316 0.000000 1.627445 15 1 0 -1.593979 0.000075 2.436840 16 6 0 -1.644191 1.179377 0.638109 17 1 0 -1.347820 2.190446 0.851841 18 6 0 -2.564546 0.734467 -0.258284 19 1 0 -3.185316 1.320223 -0.911986 20 6 0 -1.644280 -1.179285 0.638149 21 1 0 -1.347979 -2.190369 0.851908 22 6 0 -2.564601 -0.734336 -0.258259 23 1 0 -3.185416 -1.320068 -0.911941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341651 0.000000 3 C 2.481686 1.493414 0.000000 4 C 2.864168 2.532571 1.500891 0.000000 5 C 2.532570 2.864166 2.481584 1.333834 0.000000 6 C 1.493413 2.481684 2.928092 2.481585 1.500892 7 H 1.093641 2.140427 3.492713 3.949225 3.497244 8 H 2.140428 1.093641 2.193309 3.497244 3.949223 9 H 3.952377 3.497026 2.196339 1.093131 2.137116 10 H 3.497024 3.952375 3.496712 2.137116 1.093131 11 O 3.583092 2.380175 1.210891 2.369515 3.570170 12 O 2.380175 3.583091 4.137835 3.570170 2.369514 13 C 2.886100 2.886097 3.178785 3.539834 3.539837 14 H 2.785919 2.785917 2.666696 2.637434 2.637438 15 H 3.978543 3.978532 4.114161 4.359215 4.359225 16 C 3.098921 2.537487 2.941654 3.896337 4.281060 17 H 3.762873 2.877796 2.823008 3.896357 4.585287 18 C 3.173426 2.846067 3.776256 4.824840 5.023757 19 H 3.898530 3.414133 4.376202 5.597298 5.903502 20 C 2.537536 3.098971 3.944605 4.281080 3.896351 21 H 2.877874 3.762938 4.560387 4.585310 3.896380 22 C 2.846083 3.173467 4.308251 5.023774 4.824840 23 H 3.414162 3.898586 5.184823 5.903526 5.597301 6 7 8 9 10 6 C 0.000000 7 H 2.193309 0.000000 8 H 3.492711 2.523293 0.000000 9 H 3.496713 5.036574 4.357457 0.000000 10 H 2.196340 4.357457 5.036572 2.528298 0.000000 11 O 4.137835 4.511422 2.619504 2.592252 4.498627 12 O 1.210891 2.619506 4.511422 4.498627 2.592251 13 C 3.178784 3.438502 3.438506 4.326951 4.326956 14 H 2.666697 3.596520 3.596523 3.358513 3.358519 15 H 4.114178 4.469111 4.469101 4.997145 4.997164 16 C 3.944566 3.574218 2.612193 4.642723 5.245782 17 H 4.560342 4.380790 2.852601 4.436207 5.545801 18 C 4.308211 3.217434 2.577960 5.699221 6.016190 19 H 5.184771 3.809743 2.802177 6.436533 6.935717 20 C 2.941670 2.612237 3.574282 5.245795 4.642727 21 H 2.823052 2.852689 4.380868 5.545814 4.436216 22 C 3.776244 2.577961 3.217501 6.016207 5.699213 23 H 4.376193 2.802196 3.809832 6.935742 6.436524 11 12 13 14 15 11 O 0.000000 12 O 5.346631 0.000000 13 C 3.848694 3.848683 0.000000 14 H 3.441548 3.441538 1.096377 0.000000 15 H 4.636253 4.636269 1.114811 1.756288 0.000000 16 C 3.252368 4.815448 1.516657 2.226700 2.151443 17 H 2.727059 5.555110 2.277648 2.668761 2.714874 18 C 4.162276 5.017692 2.344447 3.239201 2.957199 19 H 4.565926 5.913015 3.394383 4.256078 3.935706 20 C 4.815495 3.252360 1.516656 2.226698 2.151444 21 H 5.555157 2.727080 2.277647 2.668755 2.714879 22 C 5.017749 4.162236 2.344446 3.239200 2.957200 23 H 5.913085 4.565886 3.394383 4.256077 3.935706 16 17 18 19 20 16 C 0.000000 17 H 1.075071 0.000000 18 C 1.359603 2.198335 0.000000 19 H 2.190365 2.691610 1.075078 0.000000 20 C 2.358662 3.389490 2.304979 3.320429 0.000000 21 H 3.389489 4.380815 3.356669 4.337210 1.075071 22 C 2.304979 3.356670 1.468803 2.243626 1.359602 23 H 3.320430 4.337211 2.243626 2.640291 2.190365 21 22 23 21 H 0.000000 22 C 2.198335 0.000000 23 H 2.691610 1.075078 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): 1.1069021 0.8991180 0.6013129 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 430.5346361382 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.224561556376E-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 0.008496847 0.000249893 -0.009650767 2 6 0.008497468 -0.000250542 -0.009651506 3 6 0.003581832 -0.000255712 -0.003264732 4 6 0.001123921 0.000028650 0.001090942 5 6 0.001123840 -0.000028816 0.001091159 6 6 0.003581632 0.000255393 -0.003264156 7 1 0.000456934 -0.000011482 -0.000482521 8 1 0.000456956 0.000011431 -0.000482560 9 1 -0.000095021 0.000004471 0.000372795 10 1 -0.000095028 -0.000004471 0.000372821 11 8 -0.001240658 -0.000902589 0.001010929 12 8 -0.001240383 0.000902538 0.001010679 13 6 -0.004108897 0.000000176 0.003533321 14 1 -0.000238568 0.000000045 -0.000634655 15 1 0.000525835 -0.000000080 0.000596188 16 6 -0.008311561 0.000483608 0.007284394 17 1 -0.000900304 0.000036265 0.000873905 18 6 -0.001316067 0.000396589 0.001161234 19 1 0.000113748 -0.000020904 -0.000142755 20 6 -0.008310525 -0.000482743 0.007283476 21 1 -0.000900248 -0.000036171 0.000873848 22 6 -0.001315572 -0.000396440 0.001160777 23 1 0.000113817 0.000020889 -0.000142815 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651506 RMS 0.003129183 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.003604083 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.79490 # 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 0.177610 -0.670228 -1.086090 2 6 0 0.177657 0.670243 -1.086081 3 6 0 1.146954 1.463487 -0.271884 4 6 0 2.214079 0.666876 0.420718 5 6 0 2.214033 -0.667024 0.420707 6 6 0 1.146847 -1.463550 -0.271902 7 1 0 -0.489535 -1.261954 -1.719157 8 1 0 -0.489439 1.262025 -1.719146 9 1 0 2.988248 1.264240 0.909338 10 1 0 2.988161 -1.264451 0.909315 11 8 0 1.116654 2.672060 -0.206180 12 8 0 1.116455 -2.672121 -0.206201 13 6 0 -1.121467 0.000039 1.437117 14 1 0 -0.039328 0.000001 1.615233 15 1 0 -1.584505 0.000074 2.450581 16 6 0 -1.658645 1.180112 0.650741 17 1 0 -1.366697 2.191132 0.870041 18 6 0 -2.566939 0.735134 -0.256187 19 1 0 -3.183184 1.319933 -0.914931 20 6 0 -1.658733 -1.180019 0.650779 21 1 0 -1.366854 -2.191052 0.870107 22 6 0 -2.566994 -0.735003 -0.256163 23 1 0 -3.183282 -1.319778 -0.914887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340471 0.000000 3 C 2.480987 1.493883 0.000000 4 C 2.864529 2.533272 1.501015 0.000000 5 C 2.533272 2.864528 2.481414 1.333900 0.000000 6 C 1.493882 2.480986 2.927037 2.481415 1.501015 7 H 1.093616 2.139934 3.492953 3.950820 3.498891 8 H 2.139934 1.093616 2.193840 3.498891 3.950818 9 H 3.952669 3.497706 2.196668 1.093129 2.137277 10 H 3.497705 3.952667 3.496701 2.137277 1.093129 11 O 3.581471 2.379750 1.210737 2.370255 3.570254 12 O 2.379750 3.581470 4.136242 3.570253 2.370255 13 C 2.916064 2.916063 3.195011 3.550156 3.550158 14 H 2.791668 2.791666 2.666508 2.636178 2.636181 15 H 4.007791 4.007782 4.124835 4.358235 4.358245 16 C 3.132439 2.578473 2.966972 3.913351 4.296797 17 H 3.794563 2.919682 2.855153 3.917551 4.603541 18 C 3.193169 2.868056 3.784672 4.829182 5.028114 19 H 3.909600 3.427337 4.379978 5.598294 5.904395 20 C 2.578518 3.132488 3.963749 4.296815 3.913363 21 H 2.919757 3.794627 4.580287 4.603563 3.917573 22 C 2.868069 3.193210 4.315902 5.028130 4.829181 23 H 3.427364 3.909656 5.187578 5.904418 5.598296 6 7 8 9 10 6 C 0.000000 7 H 2.193840 0.000000 8 H 3.492951 2.523979 0.000000 9 H 3.496702 5.038414 4.359271 0.000000 10 H 2.196668 4.359271 5.038412 2.528691 0.000000 11 O 4.136243 4.510589 2.618549 2.594070 4.499221 12 O 1.210737 2.618551 4.510588 4.499220 2.594070 13 C 3.195009 3.457460 3.457465 4.332033 4.332037 14 H 2.666508 3.593517 3.593520 3.356011 3.356017 15 H 4.124850 4.492036 4.492027 4.988348 4.988366 16 C 3.963711 3.598183 2.643883 4.654843 5.256953 17 H 4.580244 4.404220 2.887336 4.452664 5.559441 18 C 4.315862 3.231756 2.594970 5.700746 6.017962 19 H 5.187526 3.816892 2.811827 6.435653 6.934869 20 C 2.966986 2.643924 3.598246 5.256965 4.654846 21 H 2.855195 2.887421 4.404297 5.559452 4.452672 22 C 3.784658 2.594969 3.231822 6.017979 5.700737 23 H 4.379968 2.811844 3.816979 6.934893 6.435642 11 12 13 14 15 11 O 0.000000 12 O 5.344182 0.000000 13 C 3.853480 3.853470 0.000000 14 H 3.434202 3.434194 1.096699 0.000000 15 H 4.636179 4.636194 1.114232 1.756525 0.000000 16 C 3.265350 4.824441 1.516417 2.223757 2.153465 17 H 2.748923 5.565570 2.276533 2.668010 2.710403 18 C 4.162096 5.017896 2.344575 3.229775 2.971882 19 H 4.562804 5.909796 3.394838 4.245913 3.952780 20 C 4.824486 3.265340 1.516416 2.223755 2.153465 21 H 5.565615 2.748943 2.276532 2.668005 2.710407 22 C 5.017952 4.162057 2.344575 3.229775 2.971882 23 H 5.909864 4.562763 3.394838 4.245912 3.952780 16 17 18 19 20 16 C 0.000000 17 H 1.074936 0.000000 18 C 1.358500 2.197476 0.000000 19 H 2.189771 2.691604 1.075031 0.000000 20 C 2.360131 3.390873 2.305480 3.320416 0.000000 21 H 3.390872 4.382184 3.357277 4.337330 1.074935 22 C 2.305480 3.357277 1.470137 2.244199 1.358500 23 H 3.320416 4.337331 2.244199 2.639712 2.189771 21 22 23 21 H 0.000000 22 C 2.197476 0.000000 23 H 2.691604 1.075031 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): 1.1034943 0.8928021 0.5997556 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 429.9626595468 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.201590729964E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=3.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.34D-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=4.74D-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 0.007555977 0.000166993 -0.008518185 2 6 0.007556389 -0.000167553 -0.008518716 3 6 0.003313163 -0.000262734 -0.003059089 4 6 0.001049370 0.000022496 0.000916201 5 6 0.001049275 -0.000022653 0.000916448 6 6 0.003313006 0.000262446 -0.003058626 7 1 0.000466538 -0.000009277 -0.000498211 8 1 0.000466552 0.000009232 -0.000498241 9 1 -0.000104794 0.000004529 0.000351347 10 1 -0.000104806 -0.000004528 0.000351381 11 8 -0.001052834 -0.000938530 0.000902527 12 8 -0.001052578 0.000938476 0.000902320 13 6 -0.004022319 0.000000176 0.003517466 14 1 -0.000263955 0.000000038 -0.000504196 15 1 0.000399899 -0.000000060 0.000525699 16 6 -0.007277701 0.000307056 0.006356519 17 1 -0.000826124 0.000023255 0.000782530 18 6 -0.001276574 0.000270322 0.001107722 19 1 0.000095268 -0.000014716 -0.000110203 20 6 -0.007276882 -0.000306314 0.006355788 21 1 -0.000826065 -0.000023171 0.000782472 22 6 -0.001276139 -0.000270189 0.001107308 23 1 0.000095334 0.000014706 -0.000110262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008518716 RMS 0.002786042 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 = 0.000000153 at pt 15 Maximum DWI gradient std dev = 0.003498654 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 3.10552 # 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 0.192433 -0.669747 -1.102771 2 6 0 0.192481 0.669761 -1.102762 3 6 0 1.153530 1.462876 -0.277960 4 6 0 2.216179 0.666898 0.422446 5 6 0 2.216133 -0.667047 0.422435 6 6 0 1.153423 -1.462940 -0.277976 7 1 0 -0.478269 -1.262221 -1.731335 8 1 0 -0.478173 1.262292 -1.731324 9 1 0 2.985865 1.264479 0.917823 10 1 0 2.985778 -1.264690 0.917801 11 8 0 1.115165 2.670656 -0.204868 12 8 0 1.114966 -2.670717 -0.204889 13 6 0 -1.129748 0.000040 1.444218 14 1 0 -0.044469 0.000001 1.604550 15 1 0 -1.576782 0.000072 2.464171 16 6 0 -1.672837 1.180640 0.663115 17 1 0 -1.385943 2.191703 0.888233 18 6 0 -2.569528 0.735651 -0.253954 19 1 0 -3.181194 1.319725 -0.917522 20 6 0 -1.672923 -1.180546 0.663152 21 1 0 -1.386099 -2.191621 0.888298 22 6 0 -2.569582 -0.735520 -0.253931 23 1 0 -3.181292 -1.319570 -0.917479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339509 0.000000 3 C 2.480344 1.494304 0.000000 4 C 2.865041 2.534093 1.501124 0.000000 5 C 2.534092 2.865040 2.481179 1.333945 0.000000 6 C 1.494303 2.480342 2.925816 2.481180 1.501124 7 H 1.093599 2.139525 3.493025 3.952256 3.500394 8 H 2.139525 1.093599 2.194301 3.500394 3.952254 9 H 3.953138 3.498493 2.196978 1.093123 2.137449 10 H 3.498492 3.953136 3.496654 2.137449 1.093123 11 O 3.579939 2.379315 1.210598 2.370823 3.570140 12 O 2.379315 3.579938 4.134419 3.570140 2.370823 13 C 2.946850 2.946850 3.212343 3.561453 3.561455 14 H 2.798977 2.798976 2.668155 2.636788 2.636792 15 H 4.037555 4.037548 4.136869 4.358882 4.358892 16 C 3.165679 2.618919 2.992262 3.930179 4.312304 17 H 3.826652 2.961721 2.887927 3.939197 4.622161 18 C 3.213108 2.890244 3.793494 4.833760 5.032655 19 H 3.920928 3.440705 4.383990 5.599406 5.905412 20 C 2.618960 3.165726 3.982739 4.312320 3.930189 21 H 2.961793 3.826715 4.600568 4.622182 3.939217 22 C 2.890256 3.213148 4.323782 5.032671 4.833759 23 H 3.440730 3.920984 5.190537 5.905434 5.599406 6 7 8 9 10 6 C 0.000000 7 H 2.194301 0.000000 8 H 3.493024 2.524513 0.000000 9 H 3.496655 5.040087 4.360911 0.000000 10 H 2.196978 4.360911 5.040085 2.529169 0.000000 11 O 4.134420 4.509618 2.617687 2.595628 4.499614 12 O 1.210598 2.617689 4.509618 4.499613 2.595628 13 C 3.212341 3.478773 3.478778 4.337531 4.337535 14 H 2.668155 3.592982 3.592984 3.354612 3.354618 15 H 4.136883 4.516900 4.516893 4.980730 4.980747 16 C 3.982703 3.623253 2.677169 4.666414 5.267561 17 H 4.600526 4.428950 2.924027 4.469153 5.573102 18 C 4.323742 3.247694 2.614142 5.702203 6.019618 19 H 5.190487 3.825513 2.823455 6.434607 6.933914 20 C 2.992274 2.677207 3.623313 5.267572 4.666414 21 H 2.887966 2.924109 4.429025 5.573112 4.469159 22 C 3.793479 2.614140 3.247758 6.019634 5.702192 23 H 4.383979 2.823470 3.825599 6.933936 6.434595 11 12 13 14 15 11 O 0.000000 12 O 5.341374 0.000000 13 C 3.858926 3.858916 0.000000 14 H 3.427994 3.427987 1.097059 0.000000 15 H 4.637065 4.637080 1.113618 1.756967 0.000000 16 C 3.278186 4.833036 1.516207 2.220764 2.155637 17 H 2.771247 5.576073 2.275553 2.667624 2.706149 18 C 4.162165 5.018093 2.344756 3.220426 2.985771 19 H 4.559781 5.906647 3.395264 4.235749 3.968812 20 C 4.833079 3.278175 1.516207 2.220762 2.155637 21 H 5.576117 2.771266 2.275553 2.667621 2.706152 22 C 5.018148 4.162125 2.344755 3.220425 2.985771 23 H 5.906714 4.559738 3.395264 4.235748 3.968812 16 17 18 19 20 16 C 0.000000 17 H 1.074818 0.000000 18 C 1.357603 2.196713 0.000000 19 H 2.189269 2.691472 1.074989 0.000000 20 C 2.361186 3.391914 2.305818 3.320356 0.000000 21 H 3.391913 4.383324 3.357703 4.337385 1.074818 22 C 2.305818 3.357703 1.471172 2.244651 1.357603 23 H 3.320357 4.337385 2.244651 2.639296 2.189269 21 22 23 21 H 0.000000 22 C 2.196713 0.000000 23 H 2.691472 1.074989 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): 1.1001641 0.8863806 0.5981735 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 429.3866039570 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000142 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) = 0.181160563953E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.58D-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 0.006694609 0.000109628 -0.007473403 2 6 0.006694872 -0.000110114 -0.007473770 3 6 0.002998797 -0.000261598 -0.002780010 4 6 0.000965048 0.000016831 0.000749455 5 6 0.000964948 -0.000016974 0.000749710 6 6 0.002998683 0.000261347 -0.002779647 7 1 0.000462507 -0.000008343 -0.000495522 8 1 0.000462512 0.000008301 -0.000495542 9 1 -0.000105107 0.000003980 0.000316599 10 1 -0.000105125 -0.000003977 0.000316639 11 8 -0.000859096 -0.000945398 0.000766345 12 8 -0.000858865 0.000945337 0.000766179 13 6 -0.003883910 0.000000171 0.003409920 14 1 -0.000277989 0.000000033 -0.000383447 15 1 0.000282234 -0.000000044 0.000458807 16 6 -0.006347675 0.000194479 0.005518575 17 1 -0.000742350 0.000013160 0.000688323 18 6 -0.001208056 0.000186061 0.001051892 19 1 0.000080448 -0.000010818 -0.000084419 20 6 -0.006347028 -0.000193848 0.005517996 21 1 -0.000742292 -0.000013085 0.000688268 22 6 -0.001207675 -0.000185938 0.001051526 23 1 0.000080510 0.000010811 -0.000084474 ------------------------------------------------------------------- Cartesian Forces: Max 0.007473770 RMS 0.002465925 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 = 0.003446241 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 3.41614 # 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 0.207261 -0.669349 -1.119292 2 6 0 0.207310 0.669362 -1.119285 3 6 0 1.160203 1.462190 -0.284127 4 6 0 2.218350 0.666910 0.424026 5 6 0 2.218303 -0.667059 0.424016 6 6 0 1.160095 -1.462254 -0.284143 7 1 0 -0.465707 -1.262446 -1.744817 8 1 0 -0.465612 1.262515 -1.744807 9 1 0 2.983307 1.264750 0.926346 10 1 0 2.983219 -1.264960 0.926325 11 8 0 1.113818 2.669088 -0.203637 12 8 0 1.113619 -2.669149 -0.203659 13 6 0 -1.138744 0.000040 1.451941 14 1 0 -0.050736 0.000002 1.595586 15 1 0 -1.571039 0.000071 2.477549 16 6 0 -1.686806 1.181024 0.675254 17 1 0 -1.405327 2.192173 0.906244 18 6 0 -2.572285 0.736059 -0.251574 19 1 0 -3.179317 1.319572 -0.919812 20 6 0 -1.686891 -1.180928 0.675290 21 1 0 -1.405481 -2.192090 0.906307 22 6 0 -2.572338 -0.735928 -0.251551 23 1 0 -3.179412 -1.319417 -0.919771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338711 0.000000 3 C 2.479729 1.494680 0.000000 4 C 2.865641 2.534975 1.501209 0.000000 5 C 2.534974 2.865640 2.480875 1.333968 0.000000 6 C 1.494679 2.479728 2.924444 2.480876 1.501209 7 H 1.093587 2.139188 3.492970 3.953537 3.501747 8 H 2.139188 1.093587 2.194704 3.501747 3.953536 9 H 3.953708 3.499322 2.197257 1.093114 2.137627 10 H 3.499321 3.953706 3.496560 2.137627 1.093114 11 O 3.578468 2.378880 1.210468 2.371217 3.569833 12 O 2.378880 3.578467 4.132385 3.569832 2.371216 13 C 2.978430 2.978431 3.230630 3.573709 3.573711 14 H 2.808052 2.808051 2.671645 2.639330 2.639334 15 H 4.067891 4.067885 4.150220 4.361318 4.361327 16 C 3.198713 2.658918 3.017437 3.946856 4.327633 17 H 3.858956 3.003717 2.920925 3.961060 4.640953 18 C 3.233262 2.912648 3.802603 4.838533 5.037350 19 H 3.932494 3.454244 4.388150 5.600595 5.906511 20 C 2.658956 3.198760 4.001561 4.327648 3.946864 21 H 3.003786 3.859019 4.620999 4.640972 3.961078 22 C 2.912658 3.233302 4.331818 5.037365 4.838531 23 H 3.454266 3.932548 5.193615 5.906532 5.600595 6 7 8 9 10 6 C 0.000000 7 H 2.194704 0.000000 8 H 3.492969 2.524962 0.000000 9 H 3.496561 5.041580 4.362351 0.000000 10 H 2.197257 4.362350 5.041578 2.529710 0.000000 11 O 4.132385 4.508558 2.616916 2.596924 4.499801 12 O 1.210468 2.616917 4.508558 4.499800 2.596923 13 C 3.230627 3.502301 3.502306 4.343621 4.343624 14 H 2.671645 3.595034 3.595037 3.354531 3.354537 15 H 4.150233 4.543576 4.543570 4.974707 4.974723 16 C 4.001526 3.649435 2.711947 4.677608 5.277785 17 H 4.620958 4.454818 2.962331 4.485602 5.586726 18 C 4.331779 3.265191 2.635333 5.703649 6.021225 19 H 5.193566 3.835509 2.836912 6.433446 6.932883 20 C 3.017447 2.711983 3.649494 5.277795 4.677607 21 H 2.920962 2.962410 4.454892 5.586735 4.485606 22 C 3.802588 2.635329 3.265255 6.021241 5.703638 23 H 4.388137 2.836925 3.835593 6.932905 6.433433 11 12 13 14 15 11 O 0.000000 12 O 5.338237 0.000000 13 C 3.865073 3.865064 0.000000 14 H 3.423070 3.423065 1.097449 0.000000 15 H 4.639059 4.639073 1.112992 1.757607 0.000000 16 C 3.290939 4.841354 1.516027 2.217781 2.157850 17 H 2.793811 5.586540 2.274709 2.667532 2.702179 18 C 4.162482 5.018330 2.344937 3.211229 2.998713 19 H 4.556875 5.903564 3.395632 4.225696 3.983679 20 C 4.841395 3.290928 1.516027 2.217780 2.157851 21 H 5.586582 2.793829 2.274708 2.667529 2.702181 22 C 5.018384 4.162442 2.344937 3.211229 2.998713 23 H 5.903630 4.556831 3.395632 4.225696 3.983679 16 17 18 19 20 16 C 0.000000 17 H 1.074713 0.000000 18 C 1.356863 2.196042 0.000000 19 H 2.188839 2.691273 1.074949 0.000000 20 C 2.361952 3.392703 2.306044 3.320269 0.000000 21 H 3.392702 4.384263 3.358002 4.337392 1.074713 22 C 2.306044 3.358002 1.471987 2.245011 1.356863 23 H 3.320269 4.337393 2.245011 2.638990 2.188839 21 22 23 21 H 0.000000 22 C 2.196042 0.000000 23 H 2.691273 1.074950 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): 1.0969084 0.8798698 0.5965618 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 428.8073047363 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.163102466637E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.005910492 0.000069277 -0.006519358 2 6 0.005910652 -0.000069702 -0.006519608 3 6 0.002663723 -0.000252671 -0.002463121 4 6 0.000877132 0.000012027 0.000598512 5 6 0.000877024 -0.000012152 0.000598761 6 6 0.002663643 0.000252450 -0.002462843 7 1 0.000449497 -0.000008068 -0.000480373 8 1 0.000449499 0.000008029 -0.000480387 9 1 -0.000097902 0.000003244 0.000274232 10 1 -0.000097921 -0.000003240 0.000274270 11 8 -0.000671532 -0.000921692 0.000616145 12 8 -0.000671323 0.000921631 0.000616013 13 6 -0.003705163 0.000000161 0.003240226 14 1 -0.000281772 0.000000028 -0.000276183 15 1 0.000178238 -0.000000031 0.000398122 16 6 -0.005516422 0.000124774 0.004768476 17 1 -0.000656325 0.000005753 0.000596987 18 6 -0.001123388 0.000129497 0.000991881 19 1 0.000068517 -0.000008485 -0.000064110 20 6 -0.005515908 -0.000124238 0.004768013 21 1 -0.000656271 -0.000005688 0.000596938 22 6 -0.001123061 -0.000129383 0.000991566 23 1 0.000068572 0.000008480 -0.000064159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006519608 RMS 0.002170408 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 = 0.003413851 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 3.72676 # 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 0.222124 -0.669015 -1.135655 2 6 0 0.222173 0.669027 -1.135648 3 6 0 1.166894 1.461439 -0.290278 4 6 0 2.220582 0.666910 0.425445 5 6 0 2.220535 -0.667060 0.425435 6 6 0 1.166787 -1.461504 -0.290293 7 1 0 -0.451894 -1.262653 -1.759517 8 1 0 -0.451798 1.262721 -1.759507 9 1 0 2.980727 1.265043 0.934650 10 1 0 2.980638 -1.265253 0.934630 11 8 0 1.112648 2.667382 -0.202543 12 8 0 1.112449 -2.667443 -0.202565 13 6 0 -1.148453 0.000040 1.460241 14 1 0 -0.058103 0.000003 1.588481 15 1 0 -1.567433 0.000071 2.490692 16 6 0 -1.700583 1.181311 0.687176 17 1 0 -1.424677 2.192558 0.923950 18 6 0 -2.575194 0.736385 -0.249041 19 1 0 -3.177525 1.319454 -0.921845 20 6 0 -1.700666 -1.181213 0.687210 21 1 0 -1.424829 -2.192473 0.924012 22 6 0 -2.575246 -0.736254 -0.249019 23 1 0 -3.177619 -1.319299 -0.921806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338042 0.000000 3 C 2.479130 1.495013 0.000000 4 C 2.866281 2.535873 1.501264 0.000000 5 C 2.535873 2.866280 2.480507 1.333970 0.000000 6 C 1.495012 2.479130 2.922944 2.480507 1.501265 7 H 1.093577 2.138917 3.492823 3.954669 3.502945 8 H 2.138917 1.093577 2.195060 3.502945 3.954667 9 H 3.954318 3.500141 2.197501 1.093102 2.137805 10 H 3.500140 3.954317 3.496415 2.137805 1.093102 11 O 3.577048 2.378455 1.210346 2.371450 3.569352 12 O 2.378455 3.577047 4.130173 3.569351 2.371449 13 C 3.010779 3.010780 3.249744 3.586909 3.586910 14 H 2.819047 2.819047 2.676966 2.643827 2.643830 15 H 4.098851 4.098845 4.164845 4.365659 4.365667 16 C 3.231597 2.698539 3.042419 3.963413 4.342827 17 H 3.891340 3.045522 2.953832 3.982966 4.659774 18 C 3.253648 2.935281 3.811906 4.843472 5.042181 19 H 3.944279 3.467956 4.392382 5.601836 5.907661 20 C 2.698575 3.231642 4.020199 4.342841 3.963420 21 H 3.045588 3.891401 4.641401 4.659793 3.982982 22 C 2.935289 3.253687 4.339950 5.042196 4.843469 23 H 3.467976 3.944333 5.196742 5.907681 5.601834 6 7 8 9 10 6 C 0.000000 7 H 2.195060 0.000000 8 H 3.492823 2.525373 0.000000 9 H 3.496416 5.042883 4.363567 0.000000 10 H 2.197501 4.363567 5.042881 2.530296 0.000000 11 O 4.130173 4.507453 2.616238 2.597976 4.499797 12 O 1.210346 2.616239 4.507452 4.499796 2.597976 13 C 3.249741 3.527950 3.527955 4.350472 4.350475 14 H 2.676967 3.599786 3.599789 3.355936 3.355941 15 H 4.164857 4.571999 4.571993 4.970632 4.970646 16 C 4.020165 3.676750 2.748154 4.688594 5.287792 17 H 4.641362 4.481716 3.002005 4.501997 5.600301 18 C 4.339913 3.284219 2.658448 5.705161 6.022865 19 H 5.196694 3.846821 2.852102 6.432232 6.931824 20 C 3.042427 2.748188 3.676807 5.287801 4.688592 21 H 2.953867 3.002082 4.481788 5.600308 4.501999 22 C 3.811890 2.658444 3.284281 6.022881 5.705148 23 H 4.392368 2.852113 3.846904 6.931845 6.432217 11 12 13 14 15 11 O 0.000000 12 O 5.334825 0.000000 13 C 3.871968 3.871959 0.000000 14 H 3.419552 3.419547 1.097866 0.000000 15 H 4.642294 4.642308 1.112373 1.758426 0.000000 16 C 3.303675 4.849504 1.515875 2.214855 2.160030 17 H 2.816462 5.596932 2.273992 2.667662 2.698529 18 C 4.163062 5.018657 2.345088 3.202264 3.010627 19 H 4.554107 5.900558 3.395927 4.215861 3.997322 20 C 4.849544 3.303664 1.515875 2.214854 2.160030 21 H 5.596973 2.816479 2.273992 2.667660 2.698531 22 C 5.018710 4.163021 2.345088 3.202263 3.010627 23 H 5.900623 4.554062 3.395927 4.215861 3.997321 16 17 18 19 20 16 C 0.000000 17 H 1.074619 0.000000 18 C 1.356246 2.195458 0.000000 19 H 2.188468 2.691050 1.074913 0.000000 20 C 2.362524 3.393309 2.306198 3.320167 0.000000 21 H 3.393309 4.385031 3.358214 4.337368 1.074619 22 C 2.306198 3.358214 1.472639 2.245299 1.356246 23 H 3.320167 4.337368 2.245299 2.638753 2.188467 21 22 23 21 H 0.000000 22 C 2.195458 0.000000 23 H 2.691049 1.074913 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): 1.0937193 0.8732825 0.5949142 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 428.2249854912 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.147231294296E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.005199027 0.000040535 -0.005654034 2 6 0.005199120 -0.000040911 -0.005654199 3 6 0.002328346 -0.000236538 -0.002137367 4 6 0.000789480 0.000008233 0.000467104 5 6 0.000789379 -0.000008341 0.000467330 6 6 0.002328289 0.000236348 -0.002137157 7 1 0.000430421 -0.000007971 -0.000456523 8 1 0.000430419 0.000007936 -0.000456531 9 1 -0.000085812 0.000002551 0.000229607 10 1 -0.000085833 -0.000002547 0.000229645 11 8 -0.000499361 -0.000870178 0.000463883 12 8 -0.000499174 0.000870116 0.000463779 13 6 -0.003494476 0.000000152 0.003030797 14 1 -0.000276906 0.000000025 -0.000184069 15 1 0.000090608 -0.000000022 0.000344512 16 6 -0.004776851 0.000081747 0.004101115 17 1 -0.000572788 0.000000555 0.000511788 18 6 -0.001031296 0.000091127 0.000927174 19 1 0.000058780 -0.000007110 -0.000048103 20 6 -0.004776441 -0.000081292 0.004100742 21 1 -0.000572740 -0.000000501 0.000511744 22 6 -0.001031020 -0.000091022 0.000926907 23 1 0.000058828 0.000007108 -0.000048144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005654199 RMS 0.001900019 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 = 0.003387420 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.03739 # 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 0.237045 -0.668733 -1.151850 2 6 0 0.237094 0.668744 -1.151843 3 6 0 1.173545 1.460642 -0.296329 4 6 0 2.222870 0.666902 0.426699 5 6 0 2.222823 -0.667052 0.426689 6 6 0 1.173437 -1.460708 -0.296343 7 1 0 -0.436860 -1.262857 -1.775353 8 1 0 -0.436764 1.262924 -1.775343 9 1 0 2.978259 1.265350 0.942538 10 1 0 2.978170 -1.265560 0.942519 11 8 0 1.111680 2.665575 -0.201635 12 8 0 1.111481 -2.665636 -0.201657 13 6 0 -1.158867 0.000041 1.469081 14 1 0 -0.066525 0.000004 1.583340 15 1 0 -1.566054 0.000070 2.503604 16 6 0 -1.714190 1.181531 0.698893 17 1 0 -1.443867 2.192869 0.941264 18 6 0 -2.578242 0.736649 -0.246356 19 1 0 -3.175803 1.319357 -0.923656 20 6 0 -1.714272 -1.181433 0.698926 21 1 0 -1.444018 -2.192782 0.941324 22 6 0 -2.578294 -0.736517 -0.246335 23 1 0 -3.175896 -1.319203 -0.923618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337477 0.000000 3 C 2.478545 1.495308 0.000000 4 C 2.866922 2.536751 1.501291 0.000000 5 C 2.536751 2.866921 2.480085 1.333954 0.000000 6 C 1.495308 2.478544 2.921349 2.480085 1.501292 7 H 1.093567 2.138706 3.492616 3.955650 3.503982 8 H 2.138706 1.093567 2.195375 3.503982 3.955649 9 H 3.954920 3.500908 2.197709 1.093088 2.137980 10 H 3.500907 3.954919 3.496226 2.137980 1.093088 11 O 3.575682 2.378051 1.210230 2.371548 3.568730 12 O 2.378051 3.575681 4.127831 3.568729 2.371548 13 C 3.043864 3.043865 3.269583 3.601030 3.601031 14 H 2.832071 2.832071 2.684099 2.650265 2.650267 15 H 4.130473 4.130468 4.180705 4.371973 4.371981 16 C 3.264360 2.737825 3.067145 3.979871 4.357915 17 H 3.923692 3.087019 2.986408 4.004786 4.678520 18 C 3.274273 2.958148 3.821331 4.848562 5.047137 19 H 3.956275 3.481844 4.396627 5.603109 5.908843 20 C 2.737859 3.264404 4.038635 4.357928 3.979877 21 H 3.087082 3.923751 4.661644 4.678537 4.004800 22 C 2.958156 3.274311 4.348137 5.047151 4.848557 23 H 3.481863 3.956327 5.199871 5.908862 5.603106 6 7 8 9 10 6 C 0.000000 7 H 2.195375 0.000000 8 H 3.492615 2.525781 0.000000 9 H 3.496226 5.043987 4.364547 0.000000 10 H 2.197709 4.364547 5.043985 2.530909 0.000000 11 O 4.127831 4.506345 2.615658 2.598823 4.499633 12 O 1.210230 2.615659 4.506344 4.499632 2.598823 13 C 3.269580 3.555637 3.555643 4.358219 4.358221 14 H 2.684099 3.607323 3.607325 3.358934 3.358939 15 H 4.180716 4.602123 4.602118 4.968767 4.968780 16 C 4.038602 3.705199 2.785729 4.699518 5.297721 17 H 4.661606 4.509558 3.042862 4.518351 5.613835 18 C 4.348100 3.304751 2.683411 5.706812 6.024615 19 H 5.199824 3.859408 2.868953 6.431025 6.930786 20 C 3.067152 2.785762 3.705255 5.297730 4.699514 21 H 2.986440 3.042937 4.509628 5.613841 4.518350 22 C 3.821313 2.683406 3.304812 6.024630 5.706799 23 H 4.396612 2.868962 3.859489 6.930806 6.431009 11 12 13 14 15 11 O 0.000000 12 O 5.331211 0.000000 13 C 3.879658 3.879650 0.000000 14 H 3.417538 3.417535 1.098302 0.000000 15 H 4.646880 4.646894 1.111773 1.759396 0.000000 16 C 3.316455 4.857582 1.515748 2.212025 2.162124 17 H 2.839100 5.607240 2.273392 2.667956 2.695219 18 C 4.163926 5.019124 2.345195 3.193612 3.021482 19 H 4.551497 5.897649 3.396147 4.206344 4.009729 20 C 4.857621 3.316442 1.515748 2.212024 2.162124 21 H 5.607279 2.839115 2.273392 2.667954 2.695220 22 C 5.019176 4.163885 2.345195 3.193611 3.021482 23 H 5.897713 4.551452 3.396147 4.206344 4.009728 16 17 18 19 20 16 C 0.000000 17 H 1.074533 0.000000 18 C 1.355729 2.194954 0.000000 19 H 2.188144 2.690827 1.074878 0.000000 20 C 2.362964 3.393782 2.306304 3.320059 0.000000 21 H 3.393782 4.385651 3.358365 4.337321 1.074533 22 C 2.306304 3.358365 1.473166 2.245529 1.355729 23 H 3.320060 4.337321 2.245529 2.638560 2.188144 21 22 23 21 H 0.000000 22 C 2.194954 0.000000 23 H 2.690827 1.074878 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): 1.0905855 0.8666298 0.5932236 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 427.6395819656 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.133355394365E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.99D-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 0.004555209 0.000019902 -0.004873839 2 6 0.004555260 -0.000020234 -0.004873942 3 6 0.002008320 -0.000214423 -0.001824405 4 6 0.000704191 0.000005474 0.000356582 5 6 0.000704093 -0.000005564 0.000356782 6 6 0.002008287 0.000214259 -0.001824246 7 1 0.000407001 -0.000007703 -0.000426294 8 1 0.000406997 0.000007670 -0.000426298 9 1 -0.000071512 0.000001970 0.000186961 10 1 -0.000071532 -0.000001965 0.000186994 11 8 -0.000348698 -0.000796600 0.000319111 12 8 -0.000348536 0.000796540 0.000319029 13 6 -0.003259197 0.000000141 0.002797715 14 1 -0.000265212 0.000000022 -0.000107443 15 1 0.000020073 -0.000000015 0.000297790 16 6 -0.004121366 0.000054507 0.003510501 17 1 -0.000494577 -0.000002925 0.000434419 18 6 -0.000937426 0.000064812 0.000858543 19 1 0.000050675 -0.000006281 -0.000035414 20 6 -0.004121035 -0.000054121 0.003510199 21 1 -0.000494534 0.000002970 0.000434381 22 6 -0.000937197 -0.000064715 0.000858322 23 1 0.000050715 0.000006280 -0.000035448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873942 RMS 0.001654665 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 = 0.003364795 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.34802 # 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 0.252037 -0.668493 -1.167861 2 6 0 0.252086 0.668503 -1.167854 3 6 0 1.180111 1.459819 -0.302222 4 6 0 2.225207 0.666887 0.427789 5 6 0 2.225160 -0.667037 0.427781 6 6 0 1.180003 -1.459885 -0.302236 7 1 0 -0.420647 -1.263070 -1.792229 8 1 0 -0.420552 1.263135 -1.792220 9 1 0 2.976000 1.265661 0.949888 10 1 0 2.975910 -1.265871 0.949871 11 8 0 1.110932 2.663709 -0.200956 12 8 0 1.110734 -2.663770 -0.200978 13 6 0 -1.169968 0.000041 1.478426 14 1 0 -0.075943 0.000005 1.580230 15 1 0 -1.566939 0.000069 2.516302 16 6 0 -1.727644 1.181706 0.710413 17 1 0 -1.462807 2.193116 0.958124 18 6 0 -2.581425 0.736864 -0.243523 19 1 0 -3.174142 1.319275 -0.925268 20 6 0 -1.727725 -1.181606 0.710446 21 1 0 -1.462957 -2.193027 0.958183 22 6 0 -2.581476 -0.736731 -0.243503 23 1 0 -3.174233 -1.319121 -0.925232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336996 0.000000 3 C 2.477976 1.495570 0.000000 4 C 2.867532 2.537575 1.501294 0.000000 5 C 2.537575 2.867531 2.479626 1.333924 0.000000 6 C 1.495570 2.477975 2.919704 2.479626 1.501294 7 H 1.093555 2.138548 3.492373 3.956483 3.504853 8 H 2.138548 1.093555 2.195655 3.504853 3.956483 9 H 3.955476 3.501591 2.197884 1.093073 2.138148 10 H 3.501591 3.955475 3.496000 2.138148 1.093073 11 O 3.574377 2.377678 1.210120 2.371545 3.568008 12 O 2.377678 3.574377 4.125415 3.568008 2.371545 13 C 3.077640 3.077642 3.290065 3.616039 3.616039 14 H 2.847185 2.847184 2.693019 2.658598 2.658600 15 H 4.162775 4.162771 4.197764 4.380286 4.380293 16 C 3.297011 2.776796 3.091572 3.996242 4.372915 17 H 3.955920 3.128113 3.018479 4.026423 4.697109 18 C 3.295138 2.981249 3.830830 4.853789 5.052211 19 H 3.968472 3.495911 4.400847 5.604404 5.910045 20 C 2.776828 3.297054 4.056862 4.372928 3.996246 21 H 3.128173 3.955978 4.681635 4.697125 4.026434 22 C 2.981256 3.295175 4.356353 5.052225 4.853784 23 H 3.495927 3.968523 5.202976 5.910063 5.604400 6 7 8 9 10 6 C 0.000000 7 H 2.195655 0.000000 8 H 3.492373 2.526205 0.000000 9 H 3.496000 5.044889 4.365287 0.000000 10 H 2.197884 4.365287 5.044888 2.531531 0.000000 11 O 4.125415 4.505272 2.615180 2.599512 4.499349 12 O 1.210120 2.615181 4.505272 4.499349 2.599512 13 C 3.290062 3.585264 3.585269 4.366944 4.366945 14 H 2.693020 3.617687 3.617689 3.363565 3.363570 15 H 4.197775 4.633891 4.633885 4.969272 4.969284 16 C 4.056831 3.734754 2.824587 4.710485 5.307673 17 H 4.681599 4.538255 3.084729 4.534672 5.627332 18 C 4.356317 3.326738 2.710128 5.708663 6.026534 19 H 5.202930 3.873223 2.887389 6.429878 6.929810 20 C 3.091577 2.824619 3.734808 5.307681 4.710479 21 H 3.018508 3.084801 4.538324 5.627338 4.534670 22 C 3.830813 2.710123 3.326797 6.026549 5.708649 23 H 4.400831 2.887397 3.873303 6.929830 6.429861 11 12 13 14 15 11 O 0.000000 12 O 5.327479 0.000000 13 C 3.888181 3.888173 0.000000 14 H 3.417106 3.417104 1.098752 0.000000 15 H 4.652898 4.652911 1.111203 1.760483 0.000000 16 C 3.329330 4.865667 1.515644 2.209325 2.164099 17 H 2.861653 5.617471 2.272893 2.668360 2.692251 18 C 4.165098 5.019777 2.345256 3.185353 3.031284 19 H 4.549064 5.894863 3.396297 4.197241 4.020921 20 C 4.865704 3.329318 1.515644 2.209324 2.164099 21 H 5.617508 2.861667 2.272893 2.668359 2.692252 22 C 5.019828 4.165057 2.345256 3.185353 3.031283 23 H 5.894925 4.549018 3.396297 4.197241 4.020921 16 17 18 19 20 16 C 0.000000 17 H 1.074453 0.000000 18 C 1.355294 2.194523 0.000000 19 H 2.187861 2.690619 1.074845 0.000000 20 C 2.363312 3.394153 2.306379 3.319953 0.000000 21 H 3.394153 4.386143 3.358471 4.337258 1.074453 22 C 2.306379 3.358472 1.473595 2.245711 1.355293 23 H 3.319953 4.337259 2.245711 2.638395 2.187861 21 22 23 21 H 0.000000 22 C 2.194523 0.000000 23 H 2.690619 1.074846 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): 1.0874949 0.8599227 0.5914829 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 427.0509835474 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.121283788704E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.003974224 0.000005035 -0.004174972 2 6 0.003974248 -0.000005329 -0.004175035 3 6 0.001714392 -0.000188126 -0.001538594 4 6 0.000622207 0.000003677 0.000266949 5 6 0.000622123 -0.000003752 0.000267115 6 6 0.001714374 0.000187986 -0.001538478 7 1 0.000380320 -0.000007048 -0.000391308 8 1 0.000380316 0.000007018 -0.000391310 9 1 -0.000057261 0.000001476 0.000149081 10 1 -0.000057279 -0.000001471 0.000149110 11 8 -0.000222505 -0.000708502 0.000188614 12 8 -0.000222365 0.000708445 0.000188552 13 6 -0.003006453 0.000000128 0.002552379 14 1 -0.000248538 0.000000019 -0.000045822 15 1 -0.000033981 -0.000000010 0.000257240 16 6 -0.003542431 0.000036477 0.002990517 17 1 -0.000423217 -0.000005092 0.000365575 18 6 -0.000845295 0.000046583 0.000787649 19 1 0.000043767 -0.000005748 -0.000025258 20 6 -0.003542161 -0.000036150 0.002990272 21 1 -0.000423179 0.000005129 0.000365542 22 6 -0.000845107 -0.000046494 0.000787469 23 1 0.000043800 0.000005748 -0.000025286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175035 RMS 0.001433770 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 = 0.003356691 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.65864 # 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 0.267105 -0.668288 -1.183664 2 6 0 0.267154 0.668297 -1.183658 3 6 0 1.186571 1.458992 -0.307929 4 6 0 2.227582 0.666867 0.428728 5 6 0 2.227534 -0.667018 0.428720 6 6 0 1.186463 -1.459059 -0.307943 7 1 0 -0.403323 -1.263294 -1.810022 8 1 0 -0.403228 1.263358 -1.810013 9 1 0 2.974001 1.265967 0.956657 10 1 0 2.973911 -1.266177 0.956641 11 8 0 1.110414 2.661827 -0.200544 12 8 0 1.110217 -2.661888 -0.200566 13 6 0 -1.181725 0.000042 1.488241 14 1 0 -0.086285 0.000005 1.579182 15 1 0 -1.570074 0.000069 2.528803 16 6 0 -1.740957 1.181846 0.721743 17 1 0 -1.481432 2.193308 0.974491 18 6 0 -2.584739 0.737039 -0.240547 19 1 0 -3.172540 1.319203 -0.926697 20 6 0 -1.741037 -1.181745 0.721775 21 1 0 -1.481580 -2.193217 0.974549 22 6 0 -2.584789 -0.736907 -0.240527 23 1 0 -3.172630 -1.319049 -0.926661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336585 0.000000 3 C 2.477429 1.495803 0.000000 4 C 2.868086 2.538320 1.501276 0.000000 5 C 2.538320 2.868086 2.479148 1.333885 0.000000 6 C 1.495803 2.477428 2.918052 2.479148 1.501276 7 H 1.093540 2.138437 3.492118 3.957169 3.505555 8 H 2.138437 1.093540 2.195902 3.505555 3.957168 9 H 3.955959 3.502168 2.198032 1.093056 2.138308 10 H 3.502168 3.955958 3.495751 2.138308 1.093056 11 O 3.573144 2.377343 1.210017 2.371478 3.567230 12 O 2.377343 3.573144 4.122986 3.567230 2.371478 13 C 3.112049 3.112051 3.311131 3.631886 3.631886 14 H 2.864406 2.864406 2.703700 2.668751 2.668753 15 H 4.195753 4.195748 4.215993 4.390572 4.390578 16 C 3.329547 2.815457 3.115678 4.012525 4.387833 17 H 3.987950 3.168725 3.049928 4.047797 4.715480 18 C 3.316237 3.004576 3.840382 4.859144 5.057397 19 H 3.980868 3.510157 4.405027 5.605714 5.911262 20 C 2.815487 3.329589 4.074883 4.387844 4.012528 21 H 3.168784 3.988006 4.701321 4.715494 4.047807 22 C 3.004582 3.316274 4.364593 5.057410 4.859138 23 H 3.510173 3.980918 5.206052 5.911280 5.605709 6 7 8 9 10 6 C 0.000000 7 H 2.195902 0.000000 8 H 3.492118 2.526651 0.000000 9 H 3.495751 5.045592 4.365792 0.000000 10 H 2.198032 4.365792 5.045591 2.532144 0.000000 11 O 4.122987 4.504263 2.614807 2.600095 4.498990 12 O 1.210017 2.614808 4.504263 4.498989 2.600095 13 C 3.311128 3.616693 3.616697 4.376667 4.376668 14 H 2.703701 3.630860 3.630861 3.369800 3.369803 15 H 4.216002 4.667205 4.667199 4.972199 4.972210 16 C 4.074852 3.765343 2.864603 4.721556 5.317704 17 H 4.701286 4.567705 3.127426 4.550952 5.640783 18 C 4.364557 3.350099 2.738471 5.710749 6.028659 19 H 5.206007 3.888202 2.907311 6.428828 6.928926 20 C 3.115682 2.864633 3.765396 5.317711 4.721549 21 H 3.049955 3.127496 4.567772 5.640788 4.550948 22 C 3.840363 2.738465 3.350157 6.028673 5.710734 23 H 4.405009 2.907318 3.888280 6.928944 6.428809 11 12 13 14 15 11 O 0.000000 12 O 5.323715 0.000000 13 C 3.897563 3.897556 0.000000 14 H 3.418305 3.418304 1.099208 0.000000 15 H 4.660398 4.660411 1.110669 1.761649 0.000000 16 C 3.342346 4.873822 1.515559 2.206782 2.165933 17 H 2.884075 5.627640 2.272483 2.668831 2.689617 18 C 4.166601 5.020658 2.345276 3.177562 3.040061 19 H 4.546827 5.892229 3.396388 4.188637 4.030942 20 C 4.873858 3.342332 1.515559 2.206781 2.165933 21 H 5.627675 2.884087 2.272483 2.668830 2.689618 22 C 5.020708 4.166560 2.345276 3.177562 3.040061 23 H 5.892290 4.546780 3.396388 4.188637 4.030942 16 17 18 19 20 16 C 0.000000 17 H 1.074378 0.000000 18 C 1.354926 2.194156 0.000000 19 H 2.187613 2.690431 1.074814 0.000000 20 C 2.363591 3.394443 2.306432 3.319849 0.000000 21 H 3.394443 4.386525 3.358544 4.337185 1.074378 22 C 2.306432 3.358545 1.473946 2.245855 1.354926 23 H 3.319849 4.337185 2.245855 2.638252 2.187613 21 22 23 21 H 0.000000 22 C 2.194156 0.000000 23 H 2.690431 1.074814 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): 1.0844357 0.8531727 0.5896861 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 426.4591921648 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.110831543946E-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 0.003451515 -0.000005688 -0.003553664 2 6 0.003451523 0.000005428 -0.003553699 3 6 0.001452529 -0.000159759 -0.001287566 4 6 0.000543856 0.000002671 0.000197323 5 6 0.000543784 -0.000002732 0.000197456 6 6 0.001452519 0.000159640 -0.001287482 7 1 0.000351210 -0.000005942 -0.000353012 8 1 0.000351205 0.000005915 -0.000353013 9 1 -0.000044636 0.000001021 0.000117349 10 1 -0.000044651 -0.000001017 0.000117372 11 8 -0.000120864 -0.000613995 0.000076358 12 8 -0.000120743 0.000613942 0.000076310 13 6 -0.002743188 0.000000116 0.002303040 14 1 -0.000228626 0.000000017 0.000001829 15 1 -0.000072993 -0.000000006 0.000221952 16 6 -0.003032785 0.000023968 0.002535154 17 1 -0.000359349 -0.000006285 0.000305303 18 6 -0.000757031 0.000033881 0.000716505 19 1 0.000037729 -0.000005377 -0.000017039 20 6 -0.003032563 -0.000023691 0.002534951 21 1 -0.000359316 0.000006316 0.000305275 22 6 -0.000756881 -0.000033799 0.000716360 23 1 0.000037756 0.000005378 -0.000017061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553699 RMS 0.001236337 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 = 0.003388972 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.96927 # 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 0.282249 -0.668113 -1.199239 2 6 0 0.282298 0.668121 -1.199233 3 6 0 1.192919 1.458185 -0.313446 4 6 0 2.229978 0.666845 0.429537 5 6 0 2.229930 -0.666996 0.429529 6 6 0 1.192812 -1.458253 -0.313459 7 1 0 -0.384982 -1.263529 -1.828581 8 1 0 -0.384887 1.263592 -1.828571 9 1 0 2.972267 1.266261 0.962869 10 1 0 2.972176 -1.266471 0.962855 11 8 0 1.110132 2.659967 -0.200430 12 8 0 1.109935 -2.660029 -0.200452 13 6 0 -1.194099 0.000042 1.498487 14 1 0 -0.097474 0.000006 1.580187 15 1 0 -1.575400 0.000069 2.541126 16 6 0 -1.754135 1.181960 0.732886 17 1 0 -1.499698 2.193452 0.990343 18 6 0 -2.588184 0.737183 -0.237432 19 1 0 -3.171006 1.319139 -0.927945 20 6 0 -1.754214 -1.181857 0.732917 21 1 0 -1.499845 -2.193360 0.990399 22 6 0 -2.588234 -0.737050 -0.237413 23 1 0 -3.171094 -1.318985 -0.927911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336234 0.000000 3 C 2.476912 1.496011 0.000000 4 C 2.868566 2.538966 1.501244 0.000000 5 C 2.538966 2.868566 2.478668 1.333841 0.000000 6 C 1.496011 2.476912 2.916438 2.478669 1.501244 7 H 1.093521 2.138367 3.491867 3.957709 3.506092 8 H 2.138367 1.093521 2.196120 3.506091 3.957708 9 H 3.956351 3.502626 2.198157 1.093040 2.138457 10 H 3.502626 3.956350 3.495490 2.138457 1.093040 11 O 3.571993 2.377050 1.209920 2.371381 3.566437 12 O 2.377050 3.571992 4.120600 3.566437 2.371380 13 C 3.147023 3.147025 3.332737 3.648504 3.648504 14 H 2.883709 2.883709 2.716108 2.680616 2.680618 15 H 4.229380 4.229376 4.235360 4.402761 4.402766 16 C 3.361954 2.853800 3.139465 4.028712 4.402662 17 H 4.019721 3.208798 3.080693 4.068847 4.733582 18 C 3.337562 3.028119 3.849983 4.864615 5.062685 19 H 3.993462 3.524590 4.409171 5.607038 5.912493 20 C 2.853829 3.361994 4.092712 4.402673 4.028713 21 H 3.208854 4.019775 4.720675 4.733595 4.068855 22 C 3.028124 3.337598 4.372866 5.062698 4.864609 23 H 3.524604 3.993511 5.209113 5.912510 5.607031 6 7 8 9 10 6 C 0.000000 7 H 2.196120 0.000000 8 H 3.491867 2.527121 0.000000 9 H 3.495490 5.046103 4.366078 0.000000 10 H 2.198157 4.366078 5.046102 2.532732 0.000000 11 O 4.120600 4.503339 2.614535 2.600621 4.498594 12 O 1.209920 2.614535 4.503339 4.498594 2.600620 13 C 3.332733 3.649748 3.649753 4.387346 4.387346 14 H 2.716109 3.646763 3.646764 3.377543 3.377546 15 H 4.235369 4.701927 4.701922 4.977491 4.977500 16 C 4.092683 3.796855 2.905610 4.732745 5.327824 17 H 4.720641 4.597787 3.170760 4.567156 5.654156 18 C 4.372831 3.374716 2.768276 5.713079 6.030997 19 H 5.209069 3.904260 2.928595 6.427891 6.928145 20 C 3.139467 2.905639 3.796906 5.327831 4.732736 21 H 3.080718 3.170828 4.597851 5.654160 4.567149 22 C 3.849964 2.768269 3.374773 6.031012 5.713063 23 H 4.409152 2.928601 3.904336 6.928163 6.427871 11 12 13 14 15 11 O 0.000000 12 O 5.319996 0.000000 13 C 3.907812 3.907806 0.000000 14 H 3.421155 3.421155 1.099664 0.000000 15 H 4.669397 4.669411 1.110175 1.762858 0.000000 16 C 3.355534 4.882100 1.515491 2.204417 2.167613 17 H 2.906337 5.637771 2.272146 2.669336 2.687302 18 C 4.168455 5.021804 2.345264 3.170300 3.047861 19 H 4.544804 5.889778 3.396432 4.180602 4.039847 20 C 4.882134 3.355521 1.515491 2.204417 2.167613 21 H 5.637804 2.906348 2.272146 2.669335 2.687302 22 C 5.021853 4.168413 2.345264 3.170300 3.047861 23 H 5.889838 4.544757 3.396432 4.180602 4.039847 16 17 18 19 20 16 C 0.000000 17 H 1.074308 0.000000 18 C 1.354615 2.193844 0.000000 19 H 2.187397 2.690264 1.074785 0.000000 20 C 2.363817 3.394666 2.306469 3.319751 0.000000 21 H 3.394666 4.386812 3.358591 4.337104 1.074308 22 C 2.306469 3.358591 1.474234 2.245968 1.354615 23 H 3.319751 4.337104 2.245968 2.638124 2.187397 21 22 23 21 H 0.000000 22 C 2.193843 0.000000 23 H 2.690264 1.074785 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): 1.0813978 0.8463914 0.5878285 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 425.8644083848 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.101823623129E-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 0.002982768 -0.000013348 -0.003005921 2 6 0.002982768 0.000013121 -0.003005945 3 6 0.001224466 -0.000131622 -0.001073348 4 6 0.000469230 0.000002250 0.000146119 5 6 0.000469176 -0.000002301 0.000146222 6 6 0.001224462 0.000131522 -0.001073289 7 1 0.000320453 -0.000004453 -0.000312909 8 1 0.000320449 0.000004428 -0.000312909 9 1 -0.000034504 0.000000577 0.000092011 10 1 -0.000034516 -0.000000574 0.000092028 11 8 -0.000041622 -0.000520277 -0.000016252 12 8 -0.000041520 0.000520227 -0.000016286 13 6 -0.002475913 0.000000103 0.002056017 14 1 -0.000206991 0.000000015 0.000036906 15 1 -0.000098872 -0.000000003 0.000191048 16 6 -0.002585542 0.000014981 0.002138505 17 1 -0.000303016 -0.000006774 0.000253229 18 6 -0.000673881 0.000025019 0.000646994 19 1 0.000032342 -0.000005099 -0.000010311 20 6 -0.002585359 -0.000014749 0.002138338 21 1 -0.000302988 0.000006799 0.000253205 22 6 -0.000673758 -0.000024943 0.000646877 23 1 0.000032365 0.000005101 -0.000010329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005945 RMS 0.001061004 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 = 0.003497224 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.27990 # 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 0.297464 -0.667964 -1.214566 2 6 0 0.297513 0.667970 -1.214560 3 6 0 1.199166 1.457414 -0.318788 4 6 0 2.232374 0.666823 0.430248 5 6 0 2.232325 -0.666974 0.430241 6 6 0 1.199058 -1.457482 -0.318801 7 1 0 -0.365746 -1.263773 -1.847738 8 1 0 -0.365651 1.263834 -1.847728 9 1 0 2.970760 1.266535 0.968607 10 1 0 2.970668 -1.266745 0.968594 11 8 0 1.110090 2.658162 -0.200640 12 8 0 1.109893 -2.658224 -0.200662 13 6 0 -1.207041 0.000043 1.509120 14 1 0 -0.109427 0.000007 1.583195 15 1 0 -1.582818 0.000069 2.553285 16 6 0 -1.767182 1.182052 0.743847 17 1 0 -1.517578 2.193556 1.005673 18 6 0 -2.591763 0.737301 -0.234178 19 1 0 -3.169554 1.319083 -0.929010 20 6 0 -1.767260 -1.181949 0.743877 21 1 0 -1.517722 -2.193462 1.005727 22 6 0 -2.591812 -0.737168 -0.234159 23 1 0 -3.169642 -1.318928 -0.928976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335934 0.000000 3 C 2.476432 1.496198 0.000000 4 C 2.868962 2.539504 1.501202 0.000000 5 C 2.539504 2.868962 2.478203 1.333797 0.000000 6 C 1.496197 2.476432 2.914897 2.478203 1.501202 7 H 1.093500 2.138330 3.491632 3.958111 3.506469 8 H 2.138330 1.093500 2.196311 3.506469 3.958111 9 H 3.956646 3.502963 2.198265 1.093023 2.138593 10 H 3.502963 3.956645 3.495228 2.138593 1.093023 11 O 3.570926 2.376800 1.209829 2.371280 3.565662 12 O 2.376800 3.570926 4.118301 3.565662 2.371280 13 C 3.182489 3.182491 3.354849 3.665806 3.665806 14 H 2.905033 2.905032 2.730200 2.694061 2.694063 15 H 4.263617 4.263613 4.255831 4.416734 4.416739 16 C 3.394216 2.891817 3.162948 4.044781 4.417387 17 H 4.051189 3.248292 3.110755 4.089519 4.751371 18 C 3.359102 3.051864 3.859646 4.870188 5.068064 19 H 4.006259 3.539215 4.413301 5.608373 5.913737 20 C 2.891845 3.394255 4.110374 4.417397 4.044781 21 H 3.248346 4.051241 4.739697 4.751382 4.089524 22 C 3.051868 3.359137 4.381195 5.068076 4.870180 23 H 3.539228 4.006306 5.212186 5.913753 5.608365 6 7 8 9 10 6 C 0.000000 7 H 2.196311 0.000000 8 H 3.491632 2.527607 0.000000 9 H 3.495228 5.046437 4.366164 0.000000 10 H 2.198265 4.366164 5.046437 2.533281 0.000000 11 O 4.118301 4.502509 2.614356 2.601126 4.498194 12 O 1.209829 2.614356 4.502509 4.498194 2.601126 13 C 3.354846 3.684224 3.684228 4.398884 4.398883 14 H 2.730202 3.665261 3.665261 3.386645 3.386648 15 H 4.255840 4.737885 4.737880 4.984999 4.985008 16 C 4.110346 3.829151 2.947412 4.744022 5.338009 17 H 4.739665 4.628368 3.214531 4.583221 5.667399 18 C 4.381160 3.400445 2.799349 5.715632 6.033532 19 H 5.212144 3.921294 2.951096 6.427066 6.927463 20 C 3.162949 2.947440 3.829200 5.338016 4.744012 21 H 3.110778 3.214597 4.628431 5.667401 4.583212 22 C 3.859626 2.799342 3.400500 6.033546 5.715615 23 H 4.413281 2.951101 3.921368 6.927480 6.427044 11 12 13 14 15 11 O 0.000000 12 O 5.316385 0.000000 13 C 3.918924 3.918918 0.000000 14 H 3.425649 3.425650 1.100110 0.000000 15 H 4.679884 4.679897 1.109724 1.764073 0.000000 16 C 3.368923 4.890540 1.515436 2.202246 2.169133 17 H 2.928427 5.647885 2.271870 2.669846 2.685283 18 C 4.170676 5.023243 2.345228 3.163612 3.054739 19 H 4.543017 5.887540 3.396440 4.173189 4.047704 20 C 4.890573 3.368909 1.515436 2.202245 2.169134 21 H 5.647917 2.928437 2.271870 2.669845 2.685284 22 C 5.023292 4.170635 2.345228 3.163611 3.054739 23 H 5.887599 4.542969 3.396440 4.173189 4.047704 16 17 18 19 20 16 C 0.000000 17 H 1.074241 0.000000 18 C 1.354353 2.193577 0.000000 19 H 2.187208 2.690117 1.074757 0.000000 20 C 2.364001 3.394836 2.306495 3.319659 0.000000 21 H 3.394836 4.387018 3.358616 4.337018 1.074241 22 C 2.306495 3.358617 1.474469 2.246056 1.354353 23 H 3.319659 4.337019 2.246056 2.638011 2.187207 21 22 23 21 H 0.000000 22 C 2.193577 0.000000 23 H 2.690116 1.074757 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): 1.0783743 0.8395897 0.5859074 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 425.2670530481 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.940973103587E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.002563865 -0.000018695 -0.002527176 2 6 0.002563861 0.000018497 -0.002527186 3 6 0.001028775 -0.000105697 -0.000893976 4 6 0.000398353 0.000002213 0.000111156 5 6 0.000398314 -0.000002255 0.000111227 6 6 0.001028777 0.000105611 -0.000893933 7 1 0.000288878 -0.000002736 -0.000272545 8 1 0.000288874 0.000002714 -0.000272545 9 1 -0.000027109 0.000000141 0.000072542 10 1 -0.000027118 -0.000000139 0.000072555 11 8 0.000018703 -0.000432735 -0.000089823 12 8 0.000018790 0.000432689 -0.000089848 13 6 -0.002210459 0.000000092 0.001816276 14 1 -0.000184863 0.000000013 0.000061045 15 1 -0.000113728 -0.000000002 0.000163781 16 6 -0.002194211 0.000008388 0.001794833 17 1 -0.000253888 -0.000006776 0.000208730 18 6 -0.000596480 0.000018831 0.000580564 19 1 0.000027476 -0.000004877 -0.000004770 20 6 -0.002194059 -0.000008192 0.001794696 21 1 -0.000253864 0.000006796 0.000208710 22 6 -0.000596381 -0.000018761 0.000580469 23 1 0.000027494 0.000004878 -0.000004783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563865 RMS 0.000906151 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 = 0.003721339 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.59053 # 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 0.312740 -0.667835 -1.229637 2 6 0 0.312790 0.667841 -1.229631 3 6 0 1.205329 1.456692 -0.323985 4 6 0 2.234739 0.666802 0.430905 5 6 0 2.234690 -0.666953 0.430899 6 6 0 1.205221 -1.456760 -0.323997 7 1 0 -0.345749 -1.264022 -1.867321 8 1 0 -0.345655 1.264082 -1.867311 9 1 0 2.969406 1.266787 0.973994 10 1 0 2.969314 -1.266997 0.973982 11 8 0 1.110292 2.656432 -0.201201 12 8 0 1.110096 -2.656494 -0.201223 13 6 0 -1.220497 0.000043 1.520097 14 1 0 -0.122061 0.000008 1.588124 15 1 0 -1.592199 0.000069 2.565288 16 6 0 -1.780100 1.182128 0.754632 17 1 0 -1.535054 2.193627 1.020489 18 6 0 -2.595479 0.737398 -0.230784 19 1 0 -3.168207 1.319032 -0.929877 20 6 0 -1.780177 -1.182023 0.754661 21 1 0 -1.535198 -2.193532 1.020542 22 6 0 -2.595527 -0.737264 -0.230766 23 1 0 -3.168293 -1.318878 -0.929844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335676 0.000000 3 C 2.475992 1.496365 0.000000 4 C 2.869274 2.539935 1.501156 0.000000 5 C 2.539935 2.869274 2.477761 1.333755 0.000000 6 C 1.496365 2.475992 2.913451 2.477761 1.501156 7 H 1.093475 2.138321 3.491420 3.958389 3.506703 8 H 2.138321 1.093475 2.196475 3.506703 3.958388 9 H 3.956846 3.503186 2.198359 1.093007 2.138717 10 H 3.503186 3.956846 3.494973 2.138717 1.093007 11 O 3.569947 2.376589 1.209746 2.371195 3.564927 12 O 2.376589 3.569947 4.116119 3.564927 2.371195 13 C 3.218371 3.218373 3.377439 3.683688 3.683687 14 H 2.928283 2.928282 2.745915 2.708925 2.708926 15 H 4.298412 4.298408 4.277360 4.432333 4.432337 16 C 3.426320 2.929501 3.186155 4.060701 4.431979 17 H 4.082325 3.287186 3.140125 4.109762 4.768805 18 C 3.380847 3.075802 3.869394 4.875840 5.073515 19 H 4.019265 3.554046 4.417451 5.609720 5.914993 20 C 2.929527 3.426357 4.127898 4.431988 4.060699 21 H 3.287237 4.082375 4.758400 4.768815 4.109766 22 C 3.075806 3.380881 4.389605 5.073527 4.875832 23 H 3.554058 4.019311 5.215307 5.915008 5.609711 6 7 8 9 10 6 C 0.000000 7 H 2.196475 0.000000 8 H 3.491420 2.528104 0.000000 9 H 3.494974 5.046615 4.366079 0.000000 10 H 2.198359 4.366079 5.046614 2.533784 0.000000 11 O 4.116119 4.501774 2.614257 2.601634 4.497812 12 O 1.209746 2.614258 4.501774 4.497812 2.601634 13 C 3.377435 3.719899 3.719902 4.411140 4.411139 14 H 2.745917 3.686178 3.686177 3.396918 3.396921 15 H 4.277368 4.774891 4.774886 4.994500 4.994508 16 C 4.127870 3.862078 2.989805 4.755323 5.348201 17 H 4.758369 4.659316 3.258544 4.599061 5.680441 18 C 4.389572 3.427130 2.831488 5.718364 6.036222 19 H 5.215265 3.939193 2.974661 6.426333 6.926860 20 C 3.186156 2.989832 3.862126 5.348207 4.755312 21 H 3.140146 3.258608 4.659377 5.680443 4.599050 22 C 3.869374 2.831481 3.427184 6.036236 5.718346 23 H 4.417431 2.974664 3.939266 6.926877 6.426310 11 12 13 14 15 11 O 0.000000 12 O 5.312926 0.000000 13 C 3.930884 3.930878 0.000000 14 H 3.431759 3.431760 1.100540 0.000000 15 H 4.691821 4.691834 1.109318 1.765263 0.000000 16 C 3.382537 4.899174 1.515393 2.200275 2.170494 17 H 2.950351 5.658010 2.271643 2.670342 2.683537 18 C 4.173285 5.025004 2.345176 3.157525 3.060758 19 H 4.541494 5.885544 3.396422 4.166432 4.054583 20 C 4.899206 3.382523 1.515393 2.200274 2.170494 21 H 5.658040 2.950360 2.271643 2.670341 2.683537 22 C 5.025051 4.173243 2.345176 3.157525 3.060758 23 H 5.885602 4.541445 3.396422 4.166432 4.054583 16 17 18 19 20 16 C 0.000000 17 H 1.074178 0.000000 18 C 1.354131 2.193350 0.000000 19 H 2.187042 2.689987 1.074731 0.000000 20 C 2.364150 3.394961 2.306511 3.319574 0.000000 21 H 3.394961 4.387159 3.358625 4.336929 1.074178 22 C 2.306511 3.358625 1.474662 2.246124 1.354131 23 H 3.319574 4.336930 2.246124 2.637911 2.187042 21 22 23 21 H 0.000000 22 C 2.193350 0.000000 23 H 2.689986 1.074731 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): 1.0753607 0.8327785 0.5839224 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 424.6677422732 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000168 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) = 0.875033537955E-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 0.002190903 -0.000022268 -0.002112091 2 6 0.002190899 0.000022096 -0.002112098 3 6 0.000862113 -0.000083307 -0.000745213 4 6 0.000331260 0.000002383 0.000089796 5 6 0.000331231 -0.000002417 0.000089847 6 6 0.000862121 0.000083236 -0.000745185 7 1 0.000257329 -0.000000966 -0.000233355 8 1 0.000257326 0.000000946 -0.000233355 9 1 -0.000022267 -0.000000278 0.000058009 10 1 -0.000022273 0.000000280 0.000058017 11 8 0.000063983 -0.000354457 -0.000146302 12 8 0.000064055 0.000354415 -0.000146319 13 6 -0.001951831 0.000000081 0.001587757 14 1 -0.000163164 0.000000011 0.000075988 15 1 -0.000119703 -0.000000001 0.000139572 16 6 -0.001852757 0.000003504 0.001498597 17 1 -0.000211422 -0.000006465 0.000171045 18 6 -0.000525001 0.000014526 0.000518142 19 1 0.000023068 -0.000004684 -0.000000209 20 6 -0.001852630 -0.000003339 0.001498484 21 1 -0.000211401 0.000006481 0.000171028 22 6 -0.000524923 -0.000014462 0.000518065 23 1 0.000023082 0.000004686 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190903 RMS 0.000770013 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 = 0.004091445 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.90117 # 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 0.328066 -0.667725 -1.244448 2 6 0 0.328115 0.667729 -1.244443 3 6 0 1.211429 1.456022 -0.329068 4 6 0 2.237031 0.666783 0.431566 5 6 0 2.236982 -0.666934 0.431560 6 6 0 1.211322 -1.456091 -0.329081 7 1 0 -0.325129 -1.264273 -1.887172 8 1 0 -0.325035 1.264331 -1.887162 9 1 0 2.968105 1.267016 0.979182 10 1 0 2.968012 -1.267225 0.979170 11 8 0 1.110754 2.654793 -0.202143 12 8 0 1.110558 -2.654856 -0.202166 13 6 0 -1.234406 0.000044 1.531370 14 1 0 -0.135292 0.000009 1.594858 15 1 0 -1.603384 0.000069 2.577142 16 6 0 -1.792890 1.182188 0.765249 17 1 0 -1.552123 2.193671 1.034808 18 6 0 -2.599336 0.737476 -0.227243 19 1 0 -3.166990 1.318988 -0.930527 20 6 0 -1.792966 -1.182082 0.765277 21 1 0 -1.552265 -2.193574 1.034860 22 6 0 -2.599383 -0.737342 -0.227226 23 1 0 -3.167075 -1.318833 -0.930496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335455 0.000000 3 C 2.475592 1.496516 0.000000 4 C 2.869510 2.540269 1.501107 0.000000 5 C 2.540269 2.869510 2.477349 1.333717 0.000000 6 C 1.496516 2.475592 2.912113 2.477349 1.501107 7 H 1.093447 2.138332 3.491233 3.958559 3.506815 8 H 2.138332 1.093447 2.196617 3.506815 3.958559 9 H 3.956963 3.503312 2.198442 1.092991 2.138829 10 H 3.503312 3.956963 3.494731 2.138829 1.092991 11 O 3.569052 2.376412 1.209669 2.371133 3.564245 12 O 2.376412 3.569052 4.114073 3.564245 2.371133 13 C 3.254597 3.254599 3.400473 3.702025 3.702024 14 H 2.953342 2.953342 2.763173 2.725024 2.725025 15 H 4.333705 4.333701 4.299887 4.449359 4.449363 16 C 3.458253 2.966849 3.209120 4.076426 4.446400 17 H 4.113114 3.325474 3.168834 4.129525 4.785843 18 C 3.402790 3.099924 3.879254 4.881544 5.079012 19 H 4.032492 3.569095 4.421661 5.611071 5.916256 20 C 2.966873 3.458289 4.145308 4.446408 4.076424 21 H 3.325523 4.113163 4.776804 4.785851 4.129527 22 C 3.099927 3.402823 4.398126 5.079024 4.881536 23 H 3.569106 4.032536 5.218509 5.916270 5.611061 6 7 8 9 10 6 C 0.000000 7 H 2.196617 0.000000 8 H 3.491233 2.528604 0.000000 9 H 3.494731 5.046662 4.365857 0.000000 10 H 2.198442 4.365857 5.046662 2.534241 0.000000 11 O 4.114073 4.501130 2.614224 2.602154 4.497459 12 O 1.209668 2.614224 4.501130 4.497459 2.602154 13 C 3.400470 3.756556 3.756560 4.423938 4.423936 14 H 2.763175 3.709311 3.709310 3.408142 3.408144 15 H 4.299895 4.812753 4.812748 5.005710 5.005717 16 C 4.145282 3.895489 3.032595 4.766553 5.358318 17 H 4.776776 4.690507 3.302624 4.614569 5.693199 18 C 4.398093 3.454617 2.864498 5.721212 6.039008 19 H 5.218469 3.957850 2.999141 6.425657 6.926304 20 C 3.209120 3.032621 3.895535 5.358323 4.766541 21 H 3.168853 3.302686 4.690566 5.693200 4.614556 22 C 3.879233 2.864491 3.454670 6.039022 5.721193 23 H 4.421640 2.999143 3.957921 6.926320 6.425634 11 12 13 14 15 11 O 0.000000 12 O 5.309649 0.000000 13 C 3.943671 3.943666 0.000000 14 H 3.439437 3.439440 1.100947 0.000000 15 H 4.705160 4.705173 1.108956 1.766402 0.000000 16 C 3.396405 4.908035 1.515358 2.198507 2.171698 17 H 2.972137 5.668173 2.271457 2.670809 2.682036 18 C 4.176303 5.027113 2.345114 3.152051 3.065985 19 H 4.540266 5.883822 3.396385 4.160345 4.060561 20 C 4.908066 3.396390 1.515358 2.198506 2.171699 21 H 5.668202 2.972144 2.271457 2.670809 2.682036 22 C 5.027159 4.176261 2.345114 3.152051 3.065986 23 H 5.883879 4.540217 3.396385 4.160345 4.060561 16 17 18 19 20 16 C 0.000000 17 H 1.074118 0.000000 18 C 1.353944 2.193155 0.000000 19 H 2.186898 2.689871 1.074707 0.000000 20 C 2.364270 3.395050 2.306520 3.319495 0.000000 21 H 3.395050 4.387246 3.358619 4.336839 1.074118 22 C 2.306520 3.358619 1.474818 2.246175 1.353944 23 H 3.319495 4.336840 2.246175 2.637821 2.186898 21 22 23 21 H 0.000000 22 C 2.193155 0.000000 23 H 2.689871 1.074707 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): 1.0723539 0.8259678 0.5818752 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 424.0672328671 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.819060983633E-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 0.001860204 -0.000024447 -0.001754682 2 6 0.001860202 0.000024299 -0.001754688 3 6 0.000720424 -0.000064979 -0.000622046 4 6 0.000267989 0.000002643 0.000079180 5 6 0.000267973 -0.000002670 0.000079213 6 6 0.000720433 0.000064917 -0.000622028 7 1 0.000226605 0.000000709 -0.000196495 8 1 0.000226603 -0.000000726 -0.000196496 9 1 -0.000019569 -0.000000679 0.000047352 10 1 -0.000019573 0.000000681 0.000047357 11 8 0.000097745 -0.000286376 -0.000188282 12 8 0.000097806 0.000286338 -0.000188292 13 6 -0.001704134 0.000000070 0.001373465 14 1 -0.000142531 0.000000010 0.000083474 15 1 -0.000118829 0.000000000 0.000118003 16 6 -0.001555631 -0.000000128 0.001244528 17 1 -0.000174969 -0.000005972 0.000139367 18 6 -0.000459283 0.000011538 0.000460177 19 1 0.000019109 -0.000004504 0.000003499 20 6 -0.001555524 0.000000266 0.001244434 21 1 -0.000174951 0.000005985 0.000139353 22 6 -0.000459219 -0.000011480 0.000460114 23 1 0.000019121 0.000004506 0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860204 RMS 0.000650806 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 = 0.004625249 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 6.21180 # 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 0.343425 -0.667631 -1.259005 2 6 0 0.343475 0.667634 -1.258999 3 6 0 1.217486 1.455407 -0.334075 4 6 0 2.239199 0.666766 0.432297 5 6 0 2.239150 -0.666917 0.432291 6 6 0 1.217379 -1.455477 -0.334087 7 1 0 -0.304018 -1.264523 -1.907155 8 1 0 -0.303924 1.264579 -1.907145 9 1 0 2.966731 1.267221 0.984336 10 1 0 2.966638 -1.267431 0.984325 11 8 0 1.111499 2.653257 -0.203504 12 8 0 1.111304 -2.653320 -0.203526 13 6 0 -1.248705 0.000045 1.542895 14 1 0 -0.149037 0.000010 1.603262 15 1 0 -1.616195 0.000069 2.588851 16 6 0 -1.805549 1.182237 0.775710 17 1 0 -1.568783 2.193694 1.048657 18 6 0 -2.603338 0.737540 -0.223547 19 1 0 -3.165929 1.318948 -0.930939 20 6 0 -1.805625 -1.182130 0.775737 21 1 0 -1.568923 -2.193596 1.048708 22 6 0 -2.603385 -0.737405 -0.223530 23 1 0 -3.166013 -1.318794 -0.930909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335264 0.000000 3 C 2.475231 1.496652 0.000000 4 C 2.869682 2.540522 1.501059 0.000000 5 C 2.540522 2.869682 2.476969 1.333683 0.000000 6 C 1.496652 2.475231 2.910884 2.476969 1.501059 7 H 1.093418 2.138360 3.491072 3.958645 3.506829 8 H 2.138360 1.093418 2.196737 3.506828 3.958645 9 H 3.957015 3.503360 2.198518 1.092976 2.138930 10 H 3.503360 3.957014 3.494504 2.138930 1.092976 11 O 3.568237 2.376264 1.209597 2.371096 3.563620 12 O 2.376264 3.568237 4.112172 3.563620 2.371096 13 C 3.291096 3.291097 3.423915 3.720675 3.720674 14 H 2.980072 2.980071 2.781877 2.742151 2.742152 15 H 4.369431 4.369428 4.323338 4.467580 4.467584 16 C 3.490009 3.003858 3.231871 4.091898 4.460594 17 H 4.143553 3.363164 3.196922 4.148752 4.802433 18 C 3.424922 3.124220 3.889248 4.887260 5.084517 19 H 4.045948 3.584376 4.425969 5.612412 5.917511 20 C 3.003881 3.490044 4.162630 4.460602 4.091895 21 H 3.363211 4.143599 4.794934 4.802440 4.148752 22 C 3.124223 3.424954 4.406779 5.084528 4.887250 23 H 3.584385 4.045991 5.221826 5.917524 5.612401 6 7 8 9 10 6 C 0.000000 7 H 2.196737 0.000000 8 H 3.491072 2.529103 0.000000 9 H 3.494504 5.046608 4.365531 0.000000 10 H 2.198518 4.365531 5.046608 2.534652 0.000000 11 O 4.112172 4.500569 2.614238 2.602681 4.497140 12 O 1.209597 2.614239 4.500569 4.497140 2.602680 13 C 3.423912 3.793996 3.794000 4.437074 4.437073 14 H 2.781880 3.734446 3.734445 3.420074 3.420076 15 H 4.323346 4.851296 4.851291 5.018302 5.018308 16 C 4.162605 3.929249 3.075609 4.777594 5.368255 17 H 4.794907 4.721835 3.346624 4.629620 5.705574 18 C 4.406747 3.482767 2.898202 5.724091 6.041813 19 H 5.221787 3.977167 3.024402 6.424989 6.925747 20 C 3.231870 3.075634 3.929294 5.368260 4.777581 21 H 3.196939 3.346683 4.721892 5.705573 4.629606 22 C 3.889227 2.898195 3.482818 6.041826 5.724072 23 H 4.425947 3.024404 3.977236 6.925763 6.424964 11 12 13 14 15 11 O 0.000000 12 O 5.306577 0.000000 13 C 3.957273 3.957268 0.000000 14 H 3.448633 3.448637 1.101324 0.000000 15 H 4.719848 4.719861 1.108636 1.767467 0.000000 16 C 3.410562 4.917156 1.515330 2.196938 2.172753 17 H 2.993830 5.678413 2.271304 2.671239 2.680753 18 C 4.179759 5.029602 2.345047 3.147186 3.070489 19 H 4.539376 5.882411 3.396337 4.154926 4.065715 20 C 4.917186 3.410547 1.515330 2.196937 2.172753 21 H 5.678440 2.993836 2.271304 2.671239 2.680754 22 C 5.029648 4.179718 2.345047 3.147185 3.070489 23 H 5.882467 4.539326 3.396337 4.154926 4.065715 16 17 18 19 20 16 C 0.000000 17 H 1.074060 0.000000 18 C 1.353786 2.192987 0.000000 19 H 2.186773 2.689769 1.074684 0.000000 20 C 2.364366 3.395109 2.306523 3.319422 0.000000 21 H 3.395109 4.387291 3.358602 4.336750 1.074060 22 C 2.306523 3.358602 1.474945 2.246213 1.353786 23 H 3.319422 4.336750 2.246213 2.637742 2.186772 21 22 23 21 H 0.000000 22 C 2.192987 0.000000 23 H 2.689768 1.074685 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): 1.0693505 0.8191677 0.5797689 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 423.4663661283 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.771829342938E-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=2.32D-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 0.001568315 -0.000025542 -0.001448627 2 6 0.001568311 0.000025416 -0.001448629 3 6 0.000599760 -0.000050578 -0.000519675 4 6 0.000208619 0.000002955 0.000076474 5 6 0.000208610 -0.000002977 0.000076494 6 6 0.000599770 0.000050526 -0.000519663 7 1 0.000197367 0.000002199 -0.000162743 8 1 0.000197366 -0.000002214 -0.000162745 9 1 -0.000018548 -0.000001075 0.000039579 10 1 -0.000018550 0.000001076 0.000039581 11 8 0.000122795 -0.000227893 -0.000218481 12 8 0.000122844 0.000227858 -0.000218486 13 6 -0.001470602 0.000000060 0.001175558 14 1 -0.000123354 0.000000008 0.000085150 15 1 -0.000112942 0.000000001 0.000098786 16 6 -0.001297807 -0.000002816 0.001027689 17 1 -0.000143857 -0.000005391 0.000112912 18 6 -0.000398924 0.000009458 0.000406747 19 1 0.000015623 -0.000004326 0.000006440 20 6 -0.001297718 0.000002931 0.001027611 21 1 -0.000143842 0.000005401 0.000112900 22 6 -0.000398871 -0.000009407 0.000406696 23 1 0.000015632 0.000004328 0.000006433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568315 RMS 0.000546823 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 = 0.005332479 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 6.52244 # 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 0.358803 -0.667549 -1.273314 2 6 0 0.358852 0.667551 -1.273308 3 6 0 1.223514 1.454848 -0.339036 4 6 0 2.241172 0.666751 0.433177 5 6 0 2.241123 -0.666903 0.433172 6 6 0 1.223407 -1.454918 -0.339049 7 1 0 -0.282535 -1.264770 -1.927156 8 1 0 -0.282441 1.264824 -1.927146 9 1 0 2.965141 1.267405 0.989639 10 1 0 2.965048 -1.267615 0.989628 11 8 0 1.112562 2.651836 -0.205334 12 8 0 1.112367 -2.651899 -0.205357 13 6 0 -1.263324 0.000045 1.554627 14 1 0 -0.163213 0.000011 1.613178 15 1 0 -1.630439 0.000069 2.600419 16 6 0 -1.818073 1.182275 0.786029 17 1 0 -1.585038 2.193701 1.062071 18 6 0 -2.607486 0.737592 -0.219685 19 1 0 -3.165048 1.318913 -0.931086 20 6 0 -1.818148 -1.182167 0.786056 21 1 0 -1.585176 -2.193602 1.062119 22 6 0 -2.607533 -0.737456 -0.219668 23 1 0 -3.165131 -1.318759 -0.931057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335100 0.000000 3 C 2.474908 1.496777 0.000000 4 C 2.869806 2.540713 1.501013 0.000000 5 C 2.540713 2.869806 2.476622 1.333654 0.000000 6 C 1.496777 2.474908 2.909766 2.476622 1.501013 7 H 1.093388 2.138401 3.490935 3.958667 3.506771 8 H 2.138401 1.093388 2.196839 3.506771 3.958667 9 H 3.957020 3.503355 2.198585 1.092962 2.139020 10 H 3.503355 3.957019 3.494294 2.139020 1.092962 11 O 3.567499 2.376138 1.209532 2.371080 3.563055 12 O 2.376138 3.567499 4.110425 3.563055 2.371080 13 C 3.327796 3.327798 3.447720 3.739471 3.739470 14 H 3.008317 3.008316 2.801911 2.760075 2.760077 15 H 4.405520 4.405517 4.347623 4.486734 4.486737 16 C 3.521581 3.040528 3.254431 4.107036 4.474488 17 H 4.173642 3.400270 3.224433 4.167369 4.818514 18 C 3.447234 3.148681 3.899393 4.892927 5.089974 19 H 4.059640 3.599897 4.430404 5.613711 5.918729 20 C 3.040550 3.521614 4.179879 4.474494 4.107031 21 H 3.400315 4.173687 4.812812 4.818520 4.167368 22 C 3.148682 3.447266 4.415582 5.089985 4.892917 23 H 3.599906 4.059682 5.225283 5.918741 5.613699 6 7 8 9 10 6 C 0.000000 7 H 2.196840 0.000000 8 H 3.490935 2.529594 0.000000 9 H 3.494294 5.046485 4.365138 0.000000 10 H 2.198585 4.365138 5.046484 2.535021 0.000000 11 O 4.110425 4.500085 2.614282 2.603201 4.496858 12 O 1.209531 2.614283 4.500085 4.496858 2.603201 13 C 3.447717 3.832039 3.832042 4.450319 4.450317 14 H 2.801914 3.761366 3.761365 3.432447 3.432449 15 H 4.347631 4.890358 4.890353 5.031910 5.031916 16 C 4.179855 3.963241 3.118702 4.788303 5.377886 17 H 4.812787 4.753211 3.390426 4.644071 5.717450 18 C 4.415550 3.511454 2.932445 5.726896 6.044537 19 H 5.225245 3.997056 3.050325 6.424255 6.925124 20 C 3.254429 3.118725 3.963285 5.377890 4.788288 21 H 3.224448 3.390483 4.753266 5.717448 4.644055 22 C 3.899372 2.932437 3.511504 6.044550 5.726877 23 H 4.430381 3.050326 3.997123 6.925139 6.424231 11 12 13 14 15 11 O 0.000000 12 O 5.303734 0.000000 13 C 3.971687 3.971682 0.000000 14 H 3.459301 3.459306 1.101668 0.000000 15 H 4.735840 4.735852 1.108357 1.768445 0.000000 16 C 3.425059 4.926582 1.515307 2.195560 2.173667 17 H 3.015501 5.688779 2.271176 2.671626 2.679665 18 C 4.183694 5.032510 2.344979 3.142910 3.074337 19 H 4.538871 5.881353 3.396283 4.150156 4.070123 20 C 4.926611 3.425044 1.515307 2.195560 2.173667 21 H 5.688805 3.015505 2.271176 2.671625 2.679665 22 C 5.032555 4.183653 2.344979 3.142910 3.074337 23 H 5.881407 4.538821 3.396283 4.150156 4.070123 16 17 18 19 20 16 C 0.000000 17 H 1.074005 0.000000 18 C 1.353653 2.192841 0.000000 19 H 2.186663 2.689677 1.074664 0.000000 20 C 2.364442 3.395145 2.306522 3.319355 0.000000 21 H 3.395145 4.387303 3.358576 4.336661 1.074005 22 C 2.306522 3.358576 1.475048 2.246240 1.353653 23 H 3.319355 4.336661 2.246240 2.637672 2.186663 21 22 23 21 H 0.000000 22 C 2.192841 0.000000 23 H 2.689676 1.074664 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): 1.0663445 0.8123900 0.5776086 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 422.8660407826 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.732233542101E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.27D-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 0.001311909 -0.000025784 -0.001187669 2 6 0.001311907 0.000025677 -0.001187670 3 6 0.000496745 -0.000039613 -0.000434008 4 6 0.000153261 0.000003328 0.000079100 5 6 0.000153257 -0.000003345 0.000079113 6 6 0.000496756 0.000039568 -0.000434001 7 1 0.000170108 0.000003465 -0.000132515 8 1 0.000170107 -0.000003478 -0.000132515 9 1 -0.000018776 -0.000001489 0.000033843 10 1 -0.000018777 0.000001490 0.000033845 11 8 0.000141182 -0.000177664 -0.000239362 12 8 0.000141223 0.000177633 -0.000239365 13 6 -0.001253626 0.000000051 0.000995384 14 1 -0.000105831 0.000000007 0.000082507 15 1 -0.000103634 0.000000001 0.000081725 16 6 -0.001074764 -0.000004786 0.000843528 17 1 -0.000117437 -0.000004788 0.000090945 18 6 -0.000343412 0.000008003 0.000357708 19 1 0.000012639 -0.000004144 0.000008674 20 6 -0.001074689 0.000004882 0.000843464 21 1 -0.000117425 0.000004796 0.000090936 22 6 -0.000343370 -0.000007957 0.000357666 23 1 0.000012647 0.000004146 0.000008669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311909 RMS 0.000456492 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 = 0.006228539 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.83307 # 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 0.374175 -0.667479 -1.287381 2 6 0 0.374224 0.667479 -1.287376 3 6 0 1.229519 1.454345 -0.343981 4 6 0 2.242860 0.666738 0.434300 5 6 0 2.242811 -0.666890 0.434295 6 6 0 1.229412 -1.454415 -0.343993 7 1 0 -0.260791 -1.265009 -1.947083 8 1 0 -0.260697 1.265062 -1.947073 9 1 0 2.963163 1.267569 0.995284 10 1 0 2.963070 -1.267779 0.995274 11 8 0 1.113993 2.650548 -0.207703 12 8 0 1.113798 -2.650611 -0.207725 13 6 0 -1.278191 0.000046 1.566529 14 1 0 -0.177737 0.000012 1.624442 15 1 0 -1.645912 0.000069 2.611851 16 6 0 -1.830452 1.182306 0.796224 17 1 0 -1.600890 2.193696 1.075087 18 6 0 -2.611775 0.737633 -0.215642 19 1 0 -3.164363 1.318882 -0.930944 20 6 0 -1.830526 -1.182196 0.796250 21 1 0 -1.601027 -2.193595 1.075135 22 6 0 -2.611821 -0.737497 -0.215626 23 1 0 -3.164445 -1.318728 -0.930915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334958 0.000000 3 C 2.474622 1.496890 0.000000 4 C 2.869897 2.540860 1.500969 0.000000 5 C 2.540860 2.869897 2.476310 1.333628 0.000000 6 C 1.496890 2.474622 2.908760 2.476310 1.500969 7 H 1.093357 2.138450 3.490823 3.958649 3.506669 8 H 2.138450 1.093357 2.196924 3.506669 3.958649 9 H 3.956998 3.503320 2.198645 1.092949 2.139100 10 H 3.503320 3.956998 3.494103 2.139100 1.092949 11 O 3.566839 2.376029 1.209471 2.371078 3.562553 12 O 2.376029 3.566839 4.108847 3.562553 2.371078 13 C 3.364626 3.364627 3.471836 3.758220 3.758219 14 H 3.037905 3.037904 2.823145 2.778535 2.778536 15 H 4.441890 4.441887 4.372639 4.506521 4.506524 16 C 3.552956 3.076854 3.276812 4.121732 4.487983 17 H 4.203387 3.436807 3.251401 4.185286 4.834005 18 C 3.469707 3.173284 3.909692 4.898463 5.095303 19 H 4.073565 3.615657 4.434984 5.614913 5.919857 20 C 3.076875 3.552987 4.197065 4.487988 4.121726 21 H 3.436850 4.203430 4.830460 4.834009 4.185283 22 C 3.173285 3.469737 4.424539 5.095313 4.898453 23 H 3.615664 4.073606 5.228895 5.919869 5.614901 6 7 8 9 10 6 C 0.000000 7 H 2.196924 0.000000 8 H 3.490823 2.530071 0.000000 9 H 3.494104 5.046321 4.364716 0.000000 10 H 2.198645 4.364716 5.046321 2.535348 0.000000 11 O 4.108847 4.499673 2.614336 2.603697 4.496612 12 O 1.209471 2.614336 4.499673 4.496612 2.603697 13 C 3.471833 3.870521 3.870524 4.463409 4.463407 14 H 2.823148 3.789851 3.789849 3.444967 3.444970 15 H 4.372646 4.929794 4.929789 5.046130 5.046135 16 C 4.197042 3.997364 3.161749 4.798504 5.387057 17 H 4.830436 4.784560 3.433938 4.657753 5.728692 18 C 4.424508 3.540564 2.967087 5.729495 6.047057 19 H 5.228858 4.017433 3.076799 6.423361 6.924346 20 C 3.276809 3.161772 3.997406 5.387061 4.798489 21 H 3.251414 3.433993 4.784614 5.728688 4.657735 22 C 3.909671 2.967079 3.540612 6.047069 5.729476 23 H 4.434960 3.076799 4.017499 6.924360 6.423336 11 12 13 14 15 11 O 0.000000 12 O 5.301159 0.000000 13 C 3.986929 3.986925 0.000000 14 H 3.471407 3.471413 1.101976 0.000000 15 H 4.753105 4.753117 1.108115 1.769326 0.000000 16 C 3.439965 4.936373 1.515289 2.194363 2.174452 17 H 3.037244 5.699338 2.271068 2.671966 2.678744 18 C 4.188157 5.035887 2.344913 3.139193 3.077598 19 H 4.538804 5.880697 3.396225 4.146004 4.073863 20 C 4.936400 3.439950 1.515289 2.194363 2.174452 21 H 5.699362 3.037247 2.271068 2.671966 2.678745 22 C 5.035931 4.188115 2.344913 3.139193 3.077598 23 H 5.880750 4.538754 3.396225 4.146004 4.073863 16 17 18 19 20 16 C 0.000000 17 H 1.073953 0.000000 18 C 1.353541 2.192713 0.000000 19 H 2.186569 2.689593 1.074645 0.000000 20 C 2.364502 3.395163 2.306517 3.319294 0.000000 21 H 3.395163 4.387291 3.358543 4.336574 1.073953 22 C 2.306517 3.358543 1.475130 2.246259 1.353541 23 H 3.319294 4.336574 2.246259 2.637610 2.186568 21 22 23 21 H 0.000000 22 C 2.192713 0.000000 23 H 2.689592 1.074645 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): 1.0633250 0.8056487 0.5754008 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 422.2672449527 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.699278344189E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=9.21D-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 0.001087794 -0.000025344 -0.000965971 2 6 0.001087792 0.000025255 -0.000965971 3 6 0.000408678 -0.000031520 -0.000361779 4 6 0.000102063 0.000003829 0.000084876 5 6 0.000102063 -0.000003842 0.000084882 6 6 0.000408690 0.000031482 -0.000361775 7 1 0.000145126 0.000004497 -0.000105926 8 1 0.000145125 -0.000004509 -0.000105927 9 1 -0.000019921 -0.000001956 0.000029469 10 1 -0.000019921 0.000001958 0.000029470 11 8 0.000154348 -0.000134281 -0.000252952 12 8 0.000154381 0.000134253 -0.000252952 13 6 -0.001054832 0.000000042 0.000833601 14 1 -0.000090024 0.000000006 0.000076849 15 1 -0.000092238 0.000000001 0.000066680 16 6 -0.000882466 -0.000006206 0.000687882 17 1 -0.000095106 -0.000004195 0.000072809 18 6 -0.000292234 0.000006969 0.000312813 19 1 0.000010186 -0.000003959 0.000010259 20 6 -0.000882404 0.000006285 0.000687831 21 1 -0.000095095 0.000004202 0.000072801 22 6 -0.000292199 -0.000006927 0.000312777 23 1 0.000010192 0.000003962 0.000010255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087794 RMS 0.000378402 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 = 0.007348004 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 7.14370 # 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 0.389513 -0.667418 -1.301209 2 6 0 0.389562 0.667417 -1.301203 3 6 0 1.235501 1.453904 -0.348934 4 6 0 2.244147 0.666727 0.435776 5 6 0 2.244098 -0.666879 0.435770 6 6 0 1.235394 -1.453975 -0.348947 7 1 0 -0.238892 -1.265236 -1.966857 8 1 0 -0.238798 1.265287 -1.966847 9 1 0 2.960595 1.267712 1.001490 10 1 0 2.960501 -1.267922 1.001479 11 8 0 1.115858 2.649422 -0.210701 12 8 0 1.115663 -2.649485 -0.210724 13 6 0 -1.293222 0.000046 1.578564 14 1 0 -0.192519 0.000013 1.636881 15 1 0 -1.662397 0.000069 2.623154 16 6 0 -1.842667 1.182329 0.806314 17 1 0 -1.616337 2.193681 1.087750 18 6 0 -2.616190 0.737666 -0.211406 19 1 0 -3.163879 1.318855 -0.930489 20 6 0 -1.842740 -1.182219 0.806339 21 1 0 -1.616473 -2.193579 1.087796 22 6 0 -2.616235 -0.737529 -0.211390 23 1 0 -3.163960 -1.318700 -0.930461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334836 0.000000 3 C 2.474374 1.496993 0.000000 4 C 2.869970 2.540980 1.500927 0.000000 5 C 2.540980 2.869969 2.476035 1.333606 0.000000 6 C 1.496993 2.474374 2.907878 2.476035 1.500927 7 H 1.093328 2.138504 3.490735 3.958611 3.506548 8 H 2.138504 1.093328 2.196992 3.506548 3.958611 9 H 3.956970 3.503278 2.198696 1.092938 2.139171 10 H 3.503278 3.956970 3.493934 2.139171 1.092938 11 O 3.566260 2.375930 1.209416 2.371085 3.562120 12 O 2.375930 3.566260 4.107464 3.562120 2.371085 13 C 3.401499 3.401500 3.496197 3.776693 3.776691 14 H 3.068647 3.068645 2.845435 2.797231 2.797233 15 H 4.478448 4.478445 4.398268 4.526604 4.526607 16 C 3.584110 3.112814 3.299011 4.135842 4.500947 17 H 4.232783 3.472781 3.277852 4.202380 4.848798 18 C 3.492303 3.197989 3.920131 4.903748 5.100390 19 H 4.087702 3.631631 4.439706 5.615932 5.920812 20 C 3.112833 3.584140 4.214186 4.500951 4.135836 21 H 3.472821 4.232823 4.847894 4.848800 4.202375 22 C 3.197990 3.492332 4.433640 5.100399 4.903738 23 H 3.631637 4.087741 5.232663 5.920823 5.615919 6 7 8 9 10 6 C 0.000000 7 H 2.196992 0.000000 8 H 3.490734 2.530524 0.000000 9 H 3.493934 5.046149 4.364303 0.000000 10 H 2.198696 4.364303 5.046149 2.535634 0.000000 11 O 4.107464 4.499331 2.614377 2.604147 4.496406 12 O 1.209416 2.614377 4.499331 4.496406 2.604147 13 C 3.496194 3.909292 3.909294 4.476042 4.476040 14 H 2.845439 3.819677 3.819674 3.457297 3.457300 15 H 4.398274 4.969463 4.969458 5.060510 5.060516 16 C 4.214165 4.031519 3.204637 4.807984 5.395577 17 H 4.847872 4.815817 3.477081 4.670456 5.739128 18 C 4.433610 3.569982 3.001991 5.731718 6.049211 19 H 5.232626 4.038210 3.103708 6.422175 6.923290 20 C 3.299007 3.204659 4.031560 5.395579 4.807968 21 H 3.277863 3.477133 4.815868 5.739123 4.670437 22 C 3.920110 3.001983 3.570029 6.049223 5.731698 23 H 4.439682 3.103707 4.038274 6.923304 6.422149 11 12 13 14 15 11 O 0.000000 12 O 5.298907 0.000000 13 C 4.003040 4.003036 0.000000 14 H 3.484935 3.484942 1.102247 0.000000 15 H 4.771636 4.771648 1.107907 1.770107 0.000000 16 C 3.455366 4.946604 1.515273 2.193332 2.175119 17 H 3.059177 5.710177 2.270977 2.672262 2.677970 18 C 4.193208 5.039793 2.344849 3.135997 3.080341 19 H 4.539234 5.880499 3.396168 4.142429 4.077011 20 C 4.946629 3.455350 1.515273 2.193331 2.175119 21 H 5.710200 3.059178 2.270977 2.672262 2.677970 22 C 5.039837 4.193166 2.344849 3.135997 3.080341 23 H 5.880551 4.539184 3.396168 4.142428 4.077011 16 17 18 19 20 16 C 0.000000 17 H 1.073902 0.000000 18 C 1.353446 2.192600 0.000000 19 H 2.186487 2.689516 1.074628 0.000000 20 C 2.364548 3.395166 2.306509 3.319239 0.000000 21 H 3.395166 4.387261 3.358505 4.336489 1.073902 22 C 2.306509 3.358505 1.475195 2.246271 1.353446 23 H 3.319239 4.336489 2.246271 2.637555 2.186487 21 22 23 21 H 0.000000 22 C 2.192600 0.000000 23 H 2.689516 1.074628 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): 1.0602759 0.7989632 0.5731546 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 421.6711776859 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.672066633274E-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=9.53D-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 0.000892903 -0.000024341 -0.000778338 2 6 0.000892901 0.000024266 -0.000778338 3 6 0.000333483 -0.000025751 -0.000300413 4 6 0.000055184 0.000004551 0.000092037 5 6 0.000055185 -0.000004560 0.000092040 6 6 0.000333491 0.000025720 -0.000300409 7 1 0.000122561 0.000005305 -0.000082906 8 1 0.000122560 -0.000005315 -0.000082906 9 1 -0.000021754 -0.000002517 0.000025911 10 1 -0.000021755 0.000002519 0.000025912 11 8 0.000163321 -0.000096704 -0.000260767 12 8 0.000163351 0.000096678 -0.000260766 13 6 -0.000875156 0.000000035 0.000690301 14 1 -0.000075900 0.000000005 0.000069279 15 1 -0.000079851 0.000000001 0.000053542 16 6 -0.000717330 -0.000007179 0.000556999 17 1 -0.000076318 -0.000003657 0.000057898 18 6 -0.000244928 0.000006237 0.000271794 19 1 0.000008265 -0.000003763 0.000011260 20 6 -0.000717278 0.000007244 0.000556958 21 1 -0.000076309 0.000003662 0.000057892 22 6 -0.000244899 -0.000006200 0.000271764 23 1 0.000008271 0.000003766 0.000011256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892903 RMS 0.000311315 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 = 0.008758020 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 7.45432 # 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 0.404769 -0.667365 -1.314787 2 6 0 0.404818 0.667363 -1.314781 3 6 0 1.241445 1.453533 -0.353917 4 6 0 2.244879 0.666718 0.437733 5 6 0 2.244830 -0.666870 0.437727 6 6 0 1.241338 -1.453605 -0.353929 7 1 0 -0.216953 -1.265446 -1.986402 8 1 0 -0.216860 1.265495 -1.986392 9 1 0 2.957187 1.267832 1.008500 10 1 0 2.957094 -1.268041 1.008490 11 8 0 1.118242 2.648496 -0.214449 12 8 0 1.118048 -2.648559 -0.214472 13 6 0 -1.308324 0.000047 1.590700 14 1 0 -0.207455 0.000014 1.650318 15 1 0 -1.679666 0.000069 2.634334 16 6 0 -1.854687 1.182347 0.816319 17 1 0 -1.631366 2.193660 1.100103 18 6 0 -2.620698 0.737691 -0.206964 19 1 0 -3.163581 1.318831 -0.929701 20 6 0 -1.854759 -1.182235 0.816344 21 1 0 -1.631500 -2.193556 1.100148 22 6 0 -2.620743 -0.737554 -0.206949 23 1 0 -3.163661 -1.318675 -0.929674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334729 0.000000 3 C 2.474168 1.497086 0.000000 4 C 2.870036 2.541089 1.500889 0.000000 5 C 2.541089 2.870036 2.475801 1.333587 0.000000 6 C 1.497086 2.474168 2.907138 2.475801 1.500889 7 H 1.093301 2.138557 3.490671 3.958574 3.506434 8 H 2.138557 1.093301 2.197040 3.506434 3.958574 9 H 3.956955 3.503254 2.198735 1.092930 2.139230 10 H 3.503254 3.956955 3.493790 2.139230 1.092930 11 O 3.565771 2.375834 1.209366 2.371096 3.561767 12 O 2.375835 3.565771 4.106316 3.561767 2.371096 13 C 3.438311 3.438312 3.520722 3.794606 3.794605 14 H 3.100333 3.100330 2.868621 2.815813 2.815815 15 H 4.515074 4.515071 4.424374 4.546595 4.546598 16 C 3.614995 3.148359 3.320998 4.149174 4.513200 17 H 4.261808 3.508176 3.303787 4.218479 4.862743 18 C 3.514955 3.222724 3.930671 4.908616 5.105074 19 H 4.101998 3.647762 4.444539 5.616633 5.921468 20 C 3.148377 3.615024 4.231225 4.513204 4.149167 21 H 3.508213 4.261847 4.865119 4.862744 4.218473 22 C 3.222724 3.514983 4.442855 5.105083 4.908605 23 H 3.647768 4.102036 5.236563 5.921478 5.616620 6 7 8 9 10 6 C 0.000000 7 H 2.197040 0.000000 8 H 3.490671 2.530942 0.000000 9 H 3.493790 5.045999 4.363939 0.000000 10 H 2.198735 4.363939 5.045999 2.535873 0.000000 11 O 4.106316 4.499056 2.614377 2.604526 4.496245 12 O 1.209366 2.614377 4.499056 4.496245 2.604526 13 C 3.520719 3.948192 3.948195 4.487853 4.487851 14 H 2.868626 3.850612 3.850610 3.469042 3.469046 15 H 4.424381 5.009217 5.009212 5.074540 5.074545 16 C 4.231205 4.065601 3.247242 4.816469 5.403200 17 H 4.865098 4.846906 3.519769 4.681920 5.748542 18 C 4.442826 3.599576 3.037001 5.733342 6.050790 19 H 5.236528 4.059276 3.130911 6.420516 6.921788 20 C 3.320994 3.247263 4.065640 5.403201 4.816452 21 H 3.303796 3.519819 4.846955 5.748535 4.681899 22 C 3.930649 3.036993 3.599622 6.050801 5.733321 23 H 4.444514 3.130910 4.059339 6.921801 6.420489 11 12 13 14 15 11 O 0.000000 12 O 5.297055 0.000000 13 C 4.020083 4.020080 0.000000 14 H 3.499898 3.499906 1.102483 0.000000 15 H 4.791452 4.791464 1.107730 1.770788 0.000000 16 C 3.471366 4.957371 1.515259 2.192450 2.175681 17 H 3.081439 5.721405 2.270898 2.672516 2.677319 18 C 4.198917 5.044301 2.344790 3.133275 3.082629 19 H 4.540220 5.880823 3.396114 4.139379 4.079642 20 C 4.957395 3.471350 1.515259 2.192450 2.175681 21 H 5.721426 3.081439 2.270898 2.672516 2.677319 22 C 5.044343 4.198875 2.344790 3.133274 3.082629 23 H 5.880875 4.540169 3.396114 4.139379 4.079642 16 17 18 19 20 16 C 0.000000 17 H 1.073853 0.000000 18 C 1.353367 2.192498 0.000000 19 H 2.186417 2.689445 1.074613 0.000000 20 C 2.364582 3.395157 2.306499 3.319189 0.000000 21 H 3.395157 4.387217 3.358462 4.336407 1.073853 22 C 2.306500 3.358463 1.475246 2.246277 1.353367 23 H 3.319189 4.336407 2.246277 2.637506 2.186416 21 22 23 21 H 0.000000 22 C 2.192498 0.000000 23 H 2.689444 1.074613 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): 1.0571746 0.7923609 0.5708825 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 421.0794838638 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000244 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) = 0.649787726775E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000724404 -0.000022842 -0.000620294 2 6 0.000724401 0.000022780 -0.000620293 3 6 0.000269598 -0.000021888 -0.000247888 4 6 0.000012747 0.000005657 0.000099187 5 6 0.000012749 -0.000005663 0.000099188 6 6 0.000269608 0.000021862 -0.000247887 7 1 0.000102426 0.000005892 -0.000063270 8 1 0.000102424 -0.000005900 -0.000063270 9 1 -0.000024158 -0.000003223 0.000022728 10 1 -0.000024157 0.000003224 0.000022728 11 8 0.000168843 -0.000064325 -0.000263829 12 8 0.000168866 0.000064301 -0.000263828 13 6 -0.000714988 0.000000028 0.000565081 14 1 -0.000063381 0.000000004 0.000060709 15 1 -0.000067320 0.000000001 0.000042208 16 6 -0.000576164 -0.000007808 0.000447527 17 1 -0.000060584 -0.000003175 0.000045708 18 6 -0.000201184 0.000005702 0.000234418 19 1 0.000006862 -0.000003561 0.000011745 20 6 -0.000576121 0.000007862 0.000447494 21 1 -0.000060576 0.000003179 0.000045703 22 6 -0.000201161 -0.000005670 0.000234392 23 1 0.000006867 0.000003564 0.000011743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724404 RMS 0.000254156 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 = 0.000000158 at pt 37 Maximum DWI gradient std dev = 0.010573515 at pt 48 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 7.76492 # 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 0.419871 -0.667320 -1.328091 2 6 0 0.419920 0.667316 -1.328085 3 6 0 1.247323 1.453246 -0.358944 4 6 0 2.244862 0.666709 0.440328 5 6 0 2.244813 -0.666862 0.440322 6 6 0 1.247216 -1.453318 -0.358957 7 1 0 -0.195117 -1.265632 -2.005637 8 1 0 -0.195023 1.265679 -2.005627 9 1 0 2.952636 1.267925 1.016597 10 1 0 2.952542 -1.268134 1.016587 11 8 0 1.121253 2.647821 -0.219096 12 8 0 1.121059 -2.647885 -0.219118 13 6 0 -1.323380 0.000048 1.602903 14 1 0 -0.222423 0.000015 1.664578 15 1 0 -1.697471 0.000069 2.645395 16 6 0 -1.866454 1.182360 0.826255 17 1 0 -1.645941 2.193634 1.112186 18 6 0 -2.625244 0.737712 -0.202310 19 1 0 -3.163430 1.318810 -0.928564 20 6 0 -1.866525 -1.182247 0.826279 21 1 0 -1.646073 -2.193529 1.112230 22 6 0 -2.625288 -0.737574 -0.202295 23 1 0 -3.163509 -1.318654 -0.928538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334636 0.000000 3 C 2.474009 1.497169 0.000000 4 C 2.870110 2.541200 1.500853 0.000000 5 C 2.541200 2.870110 2.475615 1.333571 0.000000 6 C 1.497169 2.474009 2.906565 2.475615 1.500854 7 H 1.093278 2.138605 3.490634 3.958558 3.506351 8 H 2.138605 1.093278 2.197068 3.506351 3.958558 9 H 3.956972 3.503272 2.198761 1.092927 2.139276 10 H 3.503272 3.956972 3.493675 2.139276 1.092927 11 O 3.565384 2.375737 1.209322 2.371105 3.561508 12 O 2.375737 3.565384 4.105456 3.561508 2.371105 13 C 3.474914 3.474915 3.545299 3.811610 3.811609 14 H 3.132721 3.132719 2.892521 2.833861 2.833863 15 H 4.551607 4.551605 4.450796 4.566040 4.566042 16 C 3.645518 3.183388 3.342706 4.161461 4.524498 17 H 4.290406 3.542930 3.329170 4.233348 4.875633 18 C 3.537544 3.247360 3.941230 4.912836 5.109135 19 H 4.116355 3.663940 4.449413 5.616825 5.921641 20 C 3.183405 3.645545 4.248132 4.524501 4.161453 21 H 3.542965 4.290443 4.882116 4.875632 4.233340 22 C 3.247360 3.537572 4.452117 5.109143 4.912825 23 H 3.663945 4.116391 5.240544 5.921650 5.616811 6 7 8 9 10 6 C 0.000000 7 H 2.197068 0.000000 8 H 3.490634 2.531311 0.000000 9 H 3.493675 5.045904 4.363668 0.000000 10 H 2.198761 4.363668 5.045904 2.536058 0.000000 11 O 4.105456 4.498852 2.614306 2.604806 4.496135 12 O 1.209322 2.614306 4.498852 4.496135 2.604805 13 C 3.545297 3.987040 3.987041 4.498397 4.498396 14 H 2.892527 3.882407 3.882404 3.479723 3.479727 15 H 4.450803 5.048877 5.048873 5.087625 5.087630 16 C 4.248114 4.099469 3.289404 4.823606 5.409609 17 H 4.882098 4.877728 3.561884 4.691799 5.756650 18 C 4.452089 3.629173 3.071917 5.734074 6.051514 19 H 5.240510 4.080479 3.158215 6.418138 6.919610 20 C 3.342701 3.289424 4.099506 5.409610 4.823589 21 H 3.329177 3.561932 4.877775 5.756642 4.691776 22 C 3.941209 3.071909 3.629217 6.051525 5.734053 23 H 4.449388 3.158213 4.080540 6.919622 6.418111 11 12 13 14 15 11 O 0.000000 12 O 5.295706 0.000000 13 C 4.038145 4.038143 0.000000 14 H 3.516329 3.516338 1.102683 0.000000 15 H 4.812598 4.812610 1.107580 1.771374 0.000000 16 C 3.488084 4.968785 1.515247 2.191703 2.176151 17 H 3.104184 5.733147 2.270830 2.672733 2.676772 18 C 4.205359 5.049489 2.344737 3.130977 3.084526 19 H 4.541820 5.881737 3.396063 4.136802 4.081825 20 C 4.968808 3.488067 1.515247 2.191703 2.176151 21 H 5.733166 3.104182 2.270830 2.672733 2.676772 22 C 5.049530 4.205318 2.344737 3.130977 3.084526 23 H 5.881787 4.541769 3.396063 4.136801 4.081825 16 17 18 19 20 16 C 0.000000 17 H 1.073806 0.000000 18 C 1.353300 2.192406 0.000000 19 H 2.186357 2.689378 1.074600 0.000000 20 C 2.364607 3.395140 2.306489 3.319145 0.000000 21 H 3.395140 4.387163 3.358416 4.336327 1.073806 22 C 2.306489 3.358417 1.475285 2.246280 1.353300 23 H 3.319145 4.336328 2.246280 2.637463 2.186357 21 22 23 21 H 0.000000 22 C 2.192406 0.000000 23 H 2.689378 1.074600 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): 1.0539926 0.7858820 0.5686037 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 420.4946537972 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.631705946648E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000579781 -0.000020890 -0.000488069 2 6 0.000579782 0.000020840 -0.000488072 3 6 0.000215875 -0.000019422 -0.000202514 4 6 -0.000025176 0.000007382 0.000105203 5 6 -0.000025177 -0.000007384 0.000105208 6 6 0.000215883 0.000019401 -0.000202512 7 1 0.000084654 0.000006261 -0.000046807 8 1 0.000084653 -0.000006268 -0.000046808 9 1 -0.000027104 -0.000004142 0.000019521 10 1 -0.000027104 0.000004144 0.000019522 11 8 0.000171429 -0.000037123 -0.000262753 12 8 0.000171449 0.000037100 -0.000262754 13 6 -0.000574262 0.000000023 0.000457204 14 1 -0.000052363 0.000000003 0.000051858 15 1 -0.000055293 0.000000000 0.000032575 16 6 -0.000456168 -0.000008163 0.000356535 17 1 -0.000047475 -0.000002754 0.000035798 18 6 -0.000160837 0.000005300 0.000200501 19 1 0.000005934 -0.000003355 0.000011790 20 6 -0.000456132 0.000008205 0.000356507 21 1 -0.000047469 0.000002756 0.000035795 22 6 -0.000160818 -0.000005272 0.000200480 23 1 0.000005938 0.000003357 0.000011788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579782 RMS 0.000206006 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 = 0.012994414 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 8.07548 # 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 0.434704 -0.667280 -1.341072 2 6 0 0.434753 0.667275 -1.341067 3 6 0 1.253080 1.453059 -0.364025 4 6 0 2.243845 0.666702 0.443743 5 6 0 2.243796 -0.666854 0.443737 6 6 0 1.252974 -1.453132 -0.364037 7 1 0 -0.173567 -1.265785 -2.024457 8 1 0 -0.173474 1.265830 -2.024447 9 1 0 2.946565 1.267985 1.026099 10 1 0 2.946472 -1.268194 1.026089 11 8 0 1.125019 2.647461 -0.224818 12 8 0 1.124826 -2.647526 -0.224841 13 6 0 -1.338237 0.000048 1.615132 14 1 0 -0.237263 0.000016 1.679479 15 1 0 -1.715536 0.000070 2.656332 16 6 0 -1.877874 1.182369 0.836127 17 1 0 -1.659984 2.193605 1.124026 18 6 0 -2.629736 0.737727 -0.197442 19 1 0 -3.163351 1.318791 -0.927074 20 6 0 -1.877944 -1.182255 0.836150 21 1 0 -1.660115 -2.193498 1.124068 22 6 0 -2.629780 -0.737588 -0.197428 23 1 0 -3.163429 -1.318635 -0.927048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334554 0.000000 3 C 2.473904 1.497240 0.000000 4 C 2.870203 2.541330 1.500820 0.000000 5 C 2.541330 2.870203 2.475486 1.333557 0.000000 6 C 1.497240 2.473904 2.906192 2.475486 1.500820 7 H 1.093260 2.138643 3.490626 3.958585 3.506329 8 H 2.138643 1.093260 2.197069 3.506329 3.958585 9 H 3.957044 3.503360 2.198770 1.092930 2.139307 10 H 3.503360 3.957044 3.493596 2.139307 1.092930 11 O 3.565118 2.375630 1.209286 2.371108 3.561364 12 O 2.375630 3.565118 4.104951 3.561364 2.371108 13 C 3.511095 3.511096 3.569766 3.827257 3.827256 14 H 3.165526 3.165523 2.916910 2.850862 2.850865 15 H 4.587824 4.587821 4.477322 4.584392 4.584395 16 C 3.675516 3.217723 3.364002 4.172343 4.534508 17 H 4.318459 3.576911 3.353900 4.246658 4.887180 18 C 3.559877 3.271687 3.951672 4.916092 5.112267 19 H 4.130601 3.679975 4.454202 5.616238 5.921077 20 C 3.217738 3.675541 4.264811 4.534509 4.172334 21 H 3.576944 4.318493 4.898827 4.887177 4.246648 22 C 3.271686 3.559903 4.461311 5.112275 4.916080 23 H 3.679978 4.130637 5.244505 5.921085 5.616222 6 7 8 9 10 6 C 0.000000 7 H 2.197069 0.000000 8 H 3.490626 2.531615 0.000000 9 H 3.493596 5.045900 4.363540 0.000000 10 H 2.198770 4.363540 5.045900 2.536180 0.000000 11 O 4.104951 4.498724 2.614125 2.604952 4.496089 12 O 1.209286 2.614125 4.498724 4.496089 2.604952 13 C 3.569764 4.025593 4.025595 4.507123 4.507121 14 H 2.916917 3.914774 3.914770 3.488755 3.488760 15 H 4.477329 5.088206 5.088202 5.099064 5.099069 16 C 4.264794 4.132924 3.330891 4.828937 5.414393 17 H 4.898811 4.908132 3.603243 4.699645 5.763079 18 C 4.461284 3.658525 3.106455 5.733530 6.051020 19 H 5.244472 4.101596 3.185341 6.414712 6.916449 20 C 3.363996 3.330909 4.132960 5.414393 4.828918 21 H 3.353906 3.603289 4.908177 5.763070 4.699621 22 C 3.951650 3.106446 3.658568 6.051030 5.733509 23 H 4.454176 3.185337 4.101655 6.916460 6.414685 11 12 13 14 15 11 O 0.000000 12 O 5.294987 0.000000 13 C 4.057320 4.057318 0.000000 14 H 3.534279 3.534289 1.102853 0.000000 15 H 4.835128 4.835139 1.107453 1.771872 0.000000 16 C 3.505633 4.980959 1.515235 2.191074 2.176541 17 H 3.127557 5.745533 2.270770 2.672919 2.676312 18 C 4.212602 5.055435 2.344689 3.129054 3.086086 19 H 4.544078 5.883303 3.396017 4.134643 4.083624 20 C 4.980981 3.505616 1.515235 2.191074 2.176541 21 H 5.745551 3.127553 2.270770 2.672919 2.676312 22 C 5.055475 4.212562 2.344689 3.129054 3.086086 23 H 5.883352 4.544026 3.396017 4.134643 4.083625 16 17 18 19 20 16 C 0.000000 17 H 1.073759 0.000000 18 C 1.353244 2.192322 0.000000 19 H 2.186307 2.689315 1.074589 0.000000 20 C 2.364624 3.395115 2.306477 3.319105 0.000000 21 H 3.395116 4.387103 3.358368 4.336251 1.073759 22 C 2.306477 3.358368 1.475315 2.246280 1.353244 23 H 3.319105 4.336251 2.246280 2.637425 2.186307 21 22 23 21 H 0.000000 22 C 2.192322 0.000000 23 H 2.689315 1.074589 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): 1.0506974 0.7795870 0.5663470 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 419.9206339251 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000297 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) = 0.617149823381E-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=4.21D-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 0.000456933 -0.000018513 -0.000378552 2 6 0.000456926 0.000018472 -0.000378547 3 6 0.000171484 -0.000017632 -0.000162807 4 6 -0.000058578 0.000010077 0.000109157 5 6 -0.000058572 -0.000010077 0.000109153 6 6 0.000171492 0.000017613 -0.000162808 7 1 0.000069132 0.000006402 -0.000033310 8 1 0.000069130 -0.000006408 -0.000033309 9 1 -0.000030654 -0.000005363 0.000015920 10 1 -0.000030653 0.000005365 0.000015919 11 8 0.000171434 -0.000015736 -0.000257848 12 8 0.000171447 0.000015716 -0.000257844 13 6 -0.000452572 0.000000018 0.000365713 14 1 -0.000042746 0.000000003 0.000043272 15 1 -0.000044237 0.000000000 0.000024530 16 6 -0.000354935 -0.000008290 0.000281515 17 1 -0.000036624 -0.000002388 0.000027801 18 6 -0.000123869 0.000004974 0.000169918 19 1 0.000005418 -0.000003142 0.000011467 20 6 -0.000354906 0.000008324 0.000281494 21 1 -0.000036619 0.000002390 0.000027798 22 6 -0.000123855 -0.000004951 0.000169901 23 1 0.000005422 0.000003144 0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456933 RMS 0.000166080 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 = 0.016374072 at pt 144 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31051 NET REACTION COORDINATE UP TO THIS POINT = 8.38599 # 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 0.449097 -0.667244 -1.353653 2 6 0 0.449146 0.667238 -1.353648 3 6 0 1.258630 1.452992 -0.369154 4 6 0 2.241523 0.666696 0.448178 5 6 0 2.241474 -0.666848 0.448172 6 6 0 1.258524 -1.453065 -0.369166 7 1 0 -0.152557 -1.265897 -2.042725 8 1 0 -0.152464 1.265941 -2.042714 9 1 0 2.938533 1.268008 1.037347 10 1 0 2.938440 -1.268216 1.037336 11 8 0 1.129675 2.647486 -0.231805 12 8 0 1.129482 -2.647551 -0.231827 13 6 0 -1.352686 0.000049 1.627327 14 1 0 -0.251758 0.000017 1.694827 15 1 0 -1.733535 0.000070 2.667120 16 6 0 -1.888794 1.182375 0.845919 17 1 0 -1.673363 2.193573 1.135624 18 6 0 -2.634031 0.737739 -0.192381 19 1 0 -3.163220 1.318775 -0.925238 20 6 0 -1.888864 -1.182260 0.845941 21 1 0 -1.673492 -2.193466 1.135665 22 6 0 -2.634074 -0.737599 -0.192367 23 1 0 -3.163297 -1.318618 -0.925213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334483 0.000000 3 C 2.473860 1.497298 0.000000 4 C 2.870327 2.541493 1.500789 0.000000 5 C 2.541493 2.870327 2.475424 1.333544 0.000000 6 C 1.497298 2.473860 2.906057 2.475424 1.500789 7 H 1.093248 2.138664 3.490651 3.958677 3.506395 8 H 2.138664 1.093248 2.197039 3.506395 3.958677 9 H 3.957193 3.503545 2.198758 1.092941 2.139320 10 H 3.503545 3.957193 3.493558 2.139320 1.092941 11 O 3.564992 2.375506 1.209260 2.371099 3.561359 12 O 2.375506 3.564992 4.104874 3.561359 2.371099 13 C 3.546540 3.546541 3.593877 3.840982 3.840982 14 H 3.198386 3.198383 2.941501 2.866190 2.866194 15 H 4.623398 4.623395 4.503664 4.600998 4.601000 16 C 3.704720 3.251065 3.384659 4.181344 4.542790 17 H 4.345759 3.609878 3.377781 4.257965 4.896994 18 C 3.581649 3.295374 3.961773 4.917965 5.114071 19 H 4.144472 3.695568 4.458700 5.614510 5.919431 20 C 3.251080 3.704744 4.281089 4.542791 4.181335 21 H 3.609908 4.345791 4.915127 4.896989 4.257953 22 C 3.295373 3.581674 4.470245 5.114077 4.917953 23 H 3.695571 4.144506 5.248282 5.919438 5.614494 6 7 8 9 10 6 C 0.000000 7 H 2.197039 0.000000 8 H 3.490651 2.531837 0.000000 9 H 3.493558 5.046023 4.363604 0.000000 10 H 2.198758 4.363604 5.046023 2.536225 0.000000 11 O 4.104874 4.498679 2.613798 2.604932 4.496118 12 O 1.209260 2.613798 4.498679 4.496118 2.604932 13 C 3.593876 4.063522 4.063523 4.513353 4.513352 14 H 2.941508 3.947363 3.947359 3.495432 3.495437 15 H 4.503671 5.126871 5.126866 5.108038 5.108043 16 C 4.281073 4.165671 3.371354 4.831881 5.417032 17 H 4.915112 4.937883 3.643552 4.704882 5.767355 18 C 4.470219 3.687281 3.140208 5.731220 6.048843 19 H 5.248251 4.122305 3.211884 6.409813 6.911909 20 C 3.384652 3.371372 4.165705 5.417030 4.831862 21 H 3.377784 3.643595 4.937926 5.767343 4.704857 22 C 3.961751 3.140199 3.687322 6.048852 5.731199 23 H 4.458674 3.211879 4.122362 6.911918 6.409785 11 12 13 14 15 11 O 0.000000 12 O 5.295037 0.000000 13 C 4.077672 4.077670 0.000000 14 H 3.553781 3.553792 1.102995 0.000000 15 H 4.859069 4.859080 1.107346 1.772291 0.000000 16 C 3.524088 4.993982 1.515225 2.190548 2.176861 17 H 3.151653 5.758676 2.270717 2.673080 2.675922 18 C 4.220683 5.062190 2.344647 3.127461 3.087360 19 H 4.547006 5.885563 3.395977 4.132853 4.085097 20 C 4.994003 3.524071 1.515225 2.190548 2.176861 21 H 5.758692 3.151649 2.270717 2.673080 2.675922 22 C 5.062229 4.220643 2.344647 3.127461 3.087360 23 H 5.885610 4.546955 3.395977 4.132853 4.085097 16 17 18 19 20 16 C 0.000000 17 H 1.073714 0.000000 18 C 1.353198 2.192244 0.000000 19 H 2.186267 2.689256 1.074581 0.000000 20 C 2.364635 3.395086 2.306465 3.319071 0.000000 21 H 3.395086 4.387039 3.358318 4.336178 1.073714 22 C 2.306465 3.358318 1.475338 2.246279 1.353198 23 H 3.319071 4.336178 2.246279 2.637393 2.186267 21 22 23 21 H 0.000000 22 C 2.192244 0.000000 23 H 2.689256 1.074581 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): 1.0472566 0.7735648 0.5641566 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 419.3636512538 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.605503069363E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000354146 -0.000015774 -0.000289167 2 6 0.000354149 0.000015742 -0.000289170 3 6 0.000135800 -0.000015322 -0.000127403 4 6 -0.000087464 0.000014188 0.000110240 5 6 -0.000087469 -0.000014185 0.000110247 6 6 0.000135802 0.000015310 -0.000127397 7 1 0.000055736 0.000006299 -0.000022605 8 1 0.000055735 -0.000006304 -0.000022606 9 1 -0.000034903 -0.000006987 0.000011551 10 1 -0.000034903 0.000006988 0.000011554 11 8 0.000169085 -0.000001639 -0.000249236 12 8 0.000169102 0.000001618 -0.000249241 13 6 -0.000349276 0.000000014 0.000289532 14 1 -0.000034439 0.000000002 0.000035336 15 1 -0.000034458 0.000000000 0.000017959 16 6 -0.000270437 -0.000008213 0.000220372 17 1 -0.000027732 -0.000002077 0.000021413 18 6 -0.000090410 0.000004700 0.000142595 19 1 0.000005235 -0.000002917 0.000010842 20 6 -0.000270411 0.000008240 0.000220354 21 1 -0.000027728 0.000002078 0.000021411 22 6 -0.000090398 -0.000004680 0.000142580 23 1 0.000005238 0.000002919 0.000010841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354149 RMS 0.000133680 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 = 0.000000093 at pt 79 Maximum DWI gradient std dev = 0.021355517 at pt 192 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31043 NET REACTION COORDINATE UP TO THIS POINT = 8.69642 # 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 0.462813 -0.667214 -1.365720 2 6 0 0.462862 0.667206 -1.365715 3 6 0 1.263844 1.453060 -0.374305 4 6 0 2.237551 0.666690 0.453825 5 6 0 2.237502 -0.666843 0.453819 6 6 0 1.263738 -1.453134 -0.374317 7 1 0 -0.132416 -1.265961 -2.060262 8 1 0 -0.132323 1.266003 -2.060252 9 1 0 2.928065 1.267988 1.050648 10 1 0 2.927972 -1.268196 1.050638 11 8 0 1.135330 2.647957 -0.240215 12 8 0 1.135138 -2.648023 -0.240237 13 6 0 -1.366447 0.000049 1.639398 14 1 0 -0.265622 0.000018 1.710403 15 1 0 -1.751078 0.000070 2.677703 16 6 0 -1.898994 1.182378 0.855582 17 1 0 -1.685866 2.193541 1.146947 18 6 0 -2.637922 0.737747 -0.187171 19 1 0 -3.162855 1.318761 -0.923092 20 6 0 -1.899062 -1.182262 0.855603 21 1 0 -1.685993 -2.193433 1.146986 22 6 0 -2.637965 -0.737607 -0.187158 23 1 0 -3.162931 -1.318604 -0.923069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334420 0.000000 3 C 2.473887 1.497341 0.000000 4 C 2.870494 2.541701 1.500760 0.000000 5 C 2.541701 2.870494 2.475437 1.333533 0.000000 6 C 1.497341 2.473887 2.906194 2.475437 1.500760 7 H 1.093245 2.138665 3.490712 3.958853 3.506574 8 H 2.138665 1.093245 2.196973 3.506574 3.958853 9 H 3.957437 3.503851 2.198721 1.092962 2.139311 10 H 3.503851 3.957437 3.493568 2.139311 1.092962 11 O 3.565025 2.375361 1.209246 2.371075 3.561511 12 O 2.375361 3.565025 4.105292 3.561511 2.371075 13 C 3.580805 3.580806 3.617274 3.852115 3.852115 14 H 3.230844 3.230840 2.965907 2.879117 2.879121 15 H 4.657881 4.657878 4.529425 4.615103 4.615106 16 C 3.732734 3.282975 3.404326 4.187880 4.548805 17 H 4.371983 3.641456 3.400486 4.266719 4.904594 18 C 3.602423 3.317952 3.971205 4.917943 5.114049 19 H 4.157581 3.710291 4.462607 5.611192 5.916279 20 C 3.282987 3.732756 4.296693 4.548804 4.187870 21 H 3.641484 4.372013 4.930798 4.904587 4.266705 22 C 3.317950 3.602447 4.478633 5.114055 4.917930 23 H 3.710292 4.157614 5.251628 5.916285 5.611175 6 7 8 9 10 6 C 0.000000 7 H 2.196973 0.000000 8 H 3.490712 2.531963 0.000000 9 H 3.493568 5.046306 4.363906 0.000000 10 H 2.198721 4.363906 5.046306 2.536184 0.000000 11 O 4.105292 4.498723 2.613289 2.604714 4.496234 12 O 1.209246 2.613289 4.498723 4.496234 2.604714 13 C 3.617273 4.100378 4.100379 4.516318 4.516317 14 H 2.965915 3.979744 3.979739 3.498952 3.498957 15 H 4.529431 5.164418 5.164414 5.113639 5.113644 16 C 4.296678 4.197297 3.410309 4.831757 5.416914 17 H 4.930786 4.966644 3.682384 4.706834 5.768917 18 C 4.478609 3.714953 3.172620 5.726567 6.044432 19 H 5.251598 4.142162 3.237289 6.402931 6.905514 20 C 3.404318 3.410325 4.197330 5.416911 4.831737 21 H 3.400488 3.682424 4.966685 5.768904 4.706806 22 C 3.971183 3.172610 3.714993 6.044441 5.726545 23 H 4.462580 3.237283 4.142217 6.905523 6.402902 11 12 13 14 15 11 O 0.000000 12 O 5.295980 0.000000 13 C 4.099176 4.099176 0.000000 14 H 3.574795 3.574807 1.103112 0.000000 15 H 4.884353 4.884364 1.107257 1.772639 0.000000 16 C 3.543419 5.007868 1.515214 2.190113 2.177121 17 H 3.176454 5.772615 2.270670 2.673223 2.675590 18 C 4.229557 5.069738 2.344611 3.126154 3.088391 19 H 4.550547 5.888498 3.395944 4.131384 4.086292 20 C 5.007887 3.543401 1.515214 2.190113 2.177121 21 H 5.772629 3.176448 2.270670 2.673223 2.675590 22 C 5.069775 4.229517 2.344611 3.126154 3.088391 23 H 5.888544 4.550496 3.395944 4.131384 4.086292 16 17 18 19 20 16 C 0.000000 17 H 1.073671 0.000000 18 C 1.353161 2.192172 0.000000 19 H 2.186235 2.689200 1.074575 0.000000 20 C 2.364640 3.395052 2.306453 3.319042 0.000000 21 H 3.395052 4.386974 3.358267 4.336109 1.073671 22 C 2.306453 3.358267 1.475354 2.246276 1.353161 23 H 3.319042 4.336109 2.246276 2.637365 2.186235 21 22 23 21 H 0.000000 22 C 2.192172 0.000000 23 H 2.689200 1.074575 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): 1.0436476 0.7679400 0.5620959 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 418.8329985998 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.596199949945E-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=1.01D-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 0.000270072 -0.000012838 -0.000217752 2 6 0.000270067 0.000012812 -0.000217749 3 6 0.000108219 -0.000010957 -0.000095176 4 6 -0.000111843 0.000020166 0.000107831 5 6 -0.000111835 -0.000020161 0.000107825 6 6 0.000108228 0.000010942 -0.000095180 7 1 0.000044355 0.000005946 -0.000014522 8 1 0.000044354 -0.000005950 -0.000014521 9 1 -0.000039912 -0.000009080 0.000006148 10 1 -0.000039910 0.000009084 0.000006146 11 8 0.000164543 0.000003137 -0.000237011 12 8 0.000164550 -0.000003153 -0.000237006 13 6 -0.000263588 0.000000011 0.000227476 14 1 -0.000027374 0.000000002 0.000028329 15 1 -0.000026146 0.000000000 0.000012742 16 6 -0.000200971 -0.000007970 0.000171357 17 1 -0.000020535 -0.000001799 0.000016394 18 6 -0.000060686 0.000004416 0.000118484 19 1 0.000005286 -0.000002685 0.000009988 20 6 -0.000200952 0.000007991 0.000171344 21 1 -0.000020532 0.000001799 0.000016393 22 6 -0.000060676 -0.000004399 0.000118472 23 1 0.000005288 0.000002687 0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270072 RMS 0.000108123 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 = 0.029081165 at pt 289 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31032 NET REACTION COORDINATE UP TO THIS POINT = 9.00674 # 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 0.475569 -0.667187 -1.377145 2 6 0 0.475618 0.667178 -1.377139 3 6 0 1.268550 1.453272 -0.379427 4 6 0 2.231605 0.666686 0.460814 5 6 0 2.231556 -0.666837 0.460808 6 6 0 1.268445 -1.453346 -0.379439 7 1 0 -0.113518 -1.265972 -2.076879 8 1 0 -0.113426 1.266012 -2.076869 9 1 0 2.914739 1.267922 1.066188 10 1 0 2.914646 -1.268129 1.066177 11 8 0 1.142017 2.648905 -0.250105 12 8 0 1.141824 -2.648972 -0.250128 13 6 0 -1.379180 0.000050 1.651216 14 1 0 -0.278506 0.000019 1.725962 15 1 0 -1.767726 0.000070 2.687985 16 6 0 -1.908184 1.182378 0.865025 17 1 0 -1.697214 2.193509 1.157915 18 6 0 -2.641141 0.737753 -0.181897 19 1 0 -3.162009 1.318750 -0.920710 20 6 0 -1.908252 -1.182261 0.865045 21 1 0 -1.697340 -2.193399 1.157953 22 6 0 -2.641183 -0.737612 -0.181885 23 1 0 -3.162085 -1.318592 -0.920687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334365 0.000000 3 C 2.473985 1.497369 0.000000 4 C 2.870709 2.541960 1.500732 0.000000 5 C 2.541960 2.870709 2.475528 1.333523 0.000000 6 C 1.497369 2.473985 2.906618 2.475528 1.500732 7 H 1.093250 2.138641 3.490808 3.959123 3.506878 8 H 2.138641 1.093250 2.196869 3.506878 3.959123 9 H 3.957786 3.504291 2.198657 1.092994 2.139280 10 H 3.504291 3.957786 3.493626 2.139280 1.092994 11 O 3.565226 2.375192 1.209245 2.371034 3.561831 12 O 2.375192 3.565226 4.106236 3.561831 2.371034 13 C 3.613346 3.613346 3.639484 3.859952 3.859952 14 H 3.262371 3.262367 2.989647 2.888892 2.888896 15 H 4.690723 4.690720 4.554095 4.625939 4.625942 16 C 3.759055 3.312890 3.422527 4.191322 4.551971 17 H 4.396714 3.671155 3.421568 4.272325 4.909458 18 C 3.621650 3.338827 3.979531 4.915463 5.111665 19 H 4.169443 3.723601 4.465528 5.605789 5.911150 20 C 3.312902 3.759076 4.311244 4.551969 4.191311 21 H 3.671182 4.396741 4.945528 4.909449 4.272309 22 C 3.338824 3.621673 4.486091 5.111671 4.915450 23 H 3.723601 4.169473 5.254209 5.911155 5.605772 6 7 8 9 10 6 C 0.000000 7 H 2.196869 0.000000 8 H 3.490808 2.531984 0.000000 9 H 3.493626 5.046764 4.364469 0.000000 10 H 2.198657 4.364469 5.046764 2.536052 0.000000 11 O 4.106236 4.498859 2.612584 2.604282 4.496440 12 O 1.209245 2.612584 4.498859 4.496440 2.604282 13 C 3.639484 4.135627 4.135627 4.515252 4.515252 14 H 2.989656 4.011428 4.011423 3.498527 3.498533 15 H 4.554102 5.200307 5.200303 5.114992 5.114997 16 C 4.311231 4.227298 3.447158 4.827874 5.413423 17 H 4.945518 4.993996 3.719202 4.704809 5.767201 18 C 4.486067 3.740956 3.203017 5.718968 6.037220 19 H 5.254181 4.160627 3.260882 6.393529 6.896768 20 C 3.422519 3.447173 4.227329 5.413418 4.827854 21 H 3.421568 3.719240 4.994035 5.767186 4.704781 22 C 3.979509 3.203008 3.740994 6.037228 5.718946 23 H 4.465501 3.260876 4.160680 6.896775 6.393500 11 12 13 14 15 11 O 0.000000 12 O 5.297877 0.000000 13 C 4.121637 4.121637 0.000000 14 H 3.597127 3.597140 1.103210 0.000000 15 H 4.910733 4.910744 1.107184 1.772925 0.000000 16 C 3.563417 5.022486 1.515203 2.189758 2.177329 17 H 3.201740 5.787257 2.270629 2.673352 2.675305 18 C 4.239037 5.077931 2.344580 3.125096 3.089216 19 H 4.554521 5.891984 3.395917 4.130196 4.087250 20 C 5.022503 3.563400 1.515203 2.189758 2.177329 21 H 5.787269 3.201732 2.270629 2.673352 2.675306 22 C 5.077967 4.238997 2.344580 3.125096 3.089216 23 H 5.892028 4.554470 3.395917 4.130196 4.087251 16 17 18 19 20 16 C 0.000000 17 H 1.073629 0.000000 18 C 1.353131 2.192104 0.000000 19 H 2.186212 2.689147 1.074572 0.000000 20 C 2.364640 3.395016 2.306441 3.319019 0.000000 21 H 3.395016 4.386908 3.358216 4.336045 1.073629 22 C 2.306441 3.358216 1.475366 2.246274 1.353131 23 H 3.319019 4.336045 2.246274 2.637342 2.186212 21 22 23 21 H 0.000000 22 C 2.192104 0.000000 23 H 2.689147 1.074572 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): 1.0398703 0.7628676 0.5602486 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 418.3410173206 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.588728891898E-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=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 0.000203436 -0.000010006 -0.000162313 2 6 0.000203435 0.000009985 -0.000162313 3 6 0.000087858 -0.000002939 -0.000065454 4 6 -0.000131557 0.000028163 0.000101630 5 6 -0.000131566 -0.000028155 0.000101638 6 6 0.000087859 0.000002931 -0.000065449 7 1 0.000034911 0.000005366 -0.000008819 8 1 0.000034910 -0.000005369 -0.000008820 9 1 -0.000045493 -0.000011616 -0.000000375 10 1 -0.000045493 0.000011618 -0.000000372 11 8 0.000157857 -0.000003214 -0.000221398 12 8 0.000157872 0.000003195 -0.000221402 13 6 -0.000194498 0.000000008 0.000178294 14 1 -0.000021504 0.000000001 0.000022414 15 1 -0.000019371 0.000000000 0.000008746 16 6 -0.000145047 -0.000007574 0.000132910 17 1 -0.000014832 -0.000001554 0.000012538 18 6 -0.000034953 0.000004111 0.000097581 19 1 0.000005490 -0.000002442 0.000008979 20 6 -0.000145031 0.000007590 0.000132900 21 1 -0.000014830 0.000001554 0.000012537 22 6 -0.000034946 -0.000004098 0.000097572 23 1 0.000005492 0.000002444 0.000008978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221402 RMS 0.000088675 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 = 0.041232662 at pt 290 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31022 NET REACTION COORDINATE UP TO THIS POINT = 9.31696 # 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 0.487104 -0.667163 -1.387827 2 6 0 0.487153 0.667153 -1.387821 3 6 0 1.272565 1.453616 -0.384449 4 6 0 2.223471 0.666681 0.469145 5 6 0 2.223422 -0.666833 0.469140 6 6 0 1.272459 -1.453692 -0.384461 7 1 0 -0.096184 -1.265933 -2.092437 8 1 0 -0.096091 1.265971 -2.092427 9 1 0 2.898318 1.267815 1.083916 10 1 0 2.898225 -1.268020 1.083906 11 8 0 1.149622 2.650295 -0.261361 12 8 0 1.149430 -2.650363 -0.261383 13 6 0 -1.390545 0.000051 1.662644 14 1 0 -0.290059 0.000020 1.741275 15 1 0 -1.783061 0.000070 2.697852 16 6 0 -1.916063 1.182377 0.874137 17 1 0 -1.707111 2.193478 1.168428 18 6 0 -2.643385 0.737758 -0.176680 19 1 0 -3.160394 1.318741 -0.918208 20 6 0 -1.916130 -1.182259 0.874156 21 1 0 -1.707235 -2.193367 1.168464 22 6 0 -2.643427 -0.737616 -0.176668 23 1 0 -3.160469 -1.318582 -0.918186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334316 0.000000 3 C 2.474150 1.497382 0.000000 4 C 2.870968 2.542268 1.500704 0.000000 5 C 2.542268 2.870967 2.475691 1.333514 0.000000 6 C 1.497382 2.474150 2.907308 2.475691 1.500704 7 H 1.093264 2.138594 3.490938 3.959482 3.507302 8 H 2.138594 1.093264 2.196729 3.507302 3.959482 9 H 3.958232 3.504853 2.198565 1.093034 2.139228 10 H 3.504854 3.958232 3.493729 2.139228 1.093034 11 O 3.565583 2.375001 1.209258 2.370974 3.562305 12 O 2.375002 3.565583 4.107670 3.562305 2.370974 13 C 3.643640 3.643640 3.659999 3.863929 3.863929 14 H 3.292475 3.292471 3.012214 2.894924 2.894928 15 H 4.721400 4.721398 4.577141 4.632905 4.632907 16 C 3.783185 3.340263 3.438743 4.191146 4.551806 17 H 4.419534 3.698495 3.440536 4.274293 4.911158 18 C 3.638769 3.357397 3.986262 4.910034 5.106444 19 H 4.179545 3.734930 4.467014 5.597851 5.903619 20 C 3.340273 3.783204 4.324315 4.551803 4.191133 21 H 3.698519 4.419559 4.958955 4.911148 4.274275 22 C 3.357394 3.638790 4.492178 5.106449 4.910020 23 H 3.734929 4.179574 5.255639 5.903623 5.597833 6 7 8 9 10 6 C 0.000000 7 H 2.196730 0.000000 8 H 3.490938 2.531904 0.000000 9 H 3.493729 5.047389 4.365277 0.000000 10 H 2.198565 4.365277 5.047389 2.535835 0.000000 11 O 4.107670 4.499079 2.611696 2.603644 4.496727 12 O 1.209258 2.611696 4.499079 4.496727 2.603644 13 C 3.659999 4.168779 4.168780 4.509600 4.509600 14 H 3.012224 4.041976 4.041970 3.493590 3.493597 15 H 4.577147 5.234041 5.234037 5.111485 5.111489 16 C 4.324303 4.255202 3.481348 4.819706 5.406091 17 H 4.958946 5.019547 3.753508 4.698294 5.761791 18 C 4.492155 3.764723 3.230759 5.707936 6.026746 19 H 5.255612 4.177169 3.282000 6.381151 6.885250 20 C 3.438734 3.481362 4.255231 5.406086 4.819685 21 H 3.440533 3.753544 5.019583 5.761774 4.698263 22 C 3.986239 3.230749 3.764759 6.026754 5.707914 23 H 4.466986 3.281993 4.177220 6.885256 6.381121 11 12 13 14 15 11 O 0.000000 12 O 5.300658 0.000000 13 C 4.144640 4.144640 0.000000 14 H 3.620385 3.620400 1.103291 0.000000 15 H 4.937739 4.937750 1.107124 1.773160 0.000000 16 C 3.583652 5.037514 1.515193 2.189471 2.177493 17 H 3.227057 5.802325 2.270592 2.673471 2.675060 18 C 4.248750 5.086451 2.344554 3.124252 3.089866 19 H 4.558588 5.895743 3.395896 4.129249 4.088010 20 C 5.037530 3.583634 1.515193 2.189471 2.177493 21 H 5.802335 3.227048 2.270592 2.673471 2.675060 22 C 5.086485 4.248710 2.344554 3.124252 3.089866 23 H 5.895785 4.558536 3.395896 4.129249 4.088010 16 17 18 19 20 16 C 0.000000 17 H 1.073589 0.000000 18 C 1.353108 2.192042 0.000000 19 H 2.186197 2.689098 1.074571 0.000000 20 C 2.364636 3.394980 2.306431 3.319001 0.000000 21 H 3.394980 4.386845 3.358166 4.335986 1.073589 22 C 2.306431 3.358166 1.475373 2.246272 1.353108 23 H 3.319001 4.335986 2.246273 2.637323 2.186197 21 22 23 21 H 0.000000 22 C 2.192042 0.000000 23 H 2.689097 1.074571 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): 1.0359566 0.7585062 0.5587070 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 417.9012080517 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.582646338455E-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 0.000152686 -0.000007660 -0.000120754 2 6 0.000152685 0.000007644 -0.000120754 3 6 0.000073309 0.000009058 -0.000038453 4 6 -0.000146290 0.000037583 0.000091955 5 6 -0.000146283 -0.000037577 0.000091945 6 6 0.000073316 -0.000009072 -0.000038456 7 1 0.000027378 0.000004656 -0.000005098 8 1 0.000027378 -0.000004659 -0.000005098 9 1 -0.000051091 -0.000014367 -0.000007658 10 1 -0.000051088 0.000014372 -0.000007661 11 8 0.000148927 -0.000020228 -0.000202864 12 8 0.000148934 0.000020218 -0.000202860 13 6 -0.000140664 0.000000005 0.000140486 14 1 -0.000016814 0.000000001 0.000017674 15 1 -0.000014086 0.000000000 0.000005781 16 6 -0.000101201 -0.000007093 0.000103468 17 1 -0.000010435 -0.000001349 0.000009644 18 6 -0.000013310 0.000003796 0.000079893 19 1 0.000005787 -0.000002206 0.000007911 20 6 -0.000101188 0.000007106 0.000103460 21 1 -0.000010433 0.000001349 0.000009643 22 6 -0.000013305 -0.000003785 0.000079885 23 1 0.000005789 0.000002207 0.000007911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202864 RMS 0.000074526 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 = 0.059372353 at pt 385 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31017 NET REACTION COORDINATE UP TO THIS POINT = 9.62713 # 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 0.497282 -0.667142 -1.397761 2 6 0 0.497330 0.667131 -1.397755 3 6 0 1.275732 1.454063 -0.389298 4 6 0 2.213123 0.666678 0.478656 5 6 0 2.213075 -0.666829 0.478651 6 6 0 1.275626 -1.454139 -0.389310 7 1 0 -0.080541 -1.265853 -2.106941 8 1 0 -0.080450 1.265890 -2.106930 9 1 0 2.878842 1.267676 1.103508 10 1 0 2.878751 -1.267880 1.103498 11 8 0 1.157871 2.652020 -0.273671 12 8 0 1.157679 -2.652089 -0.273694 13 6 0 -1.400306 0.000051 1.673587 14 1 0 -0.300044 0.000021 1.756207 15 1 0 -1.796824 0.000070 2.707217 16 6 0 -1.922396 1.182374 0.882823 17 1 0 -1.715340 2.193449 1.178408 18 6 0 -2.644380 0.737761 -0.171649 19 1 0 -3.157711 1.318735 -0.915738 20 6 0 -1.922462 -1.182255 0.882842 21 1 0 -1.715463 -2.193337 1.178442 22 6 0 -2.644421 -0.737618 -0.171638 23 1 0 -3.157785 -1.318575 -0.915717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334273 0.000000 3 C 2.474367 1.497384 0.000000 4 C 2.871259 2.542610 1.500674 0.000000 5 C 2.542610 2.871259 2.475910 1.333506 0.000000 6 C 1.497384 2.474367 2.908202 2.475910 1.500674 7 H 1.093284 2.138529 3.491091 3.959909 3.507818 8 H 2.138529 1.093284 2.196565 3.507818 3.959909 9 H 3.958750 3.505506 2.198448 1.093079 2.139159 10 H 3.505506 3.958750 3.493864 2.139159 1.093079 11 O 3.566061 2.374798 1.209282 2.370894 3.562892 12 O 2.374798 3.566061 4.109475 3.562893 2.370894 13 C 3.671398 3.671398 3.678426 3.863822 3.863822 14 H 3.320895 3.320891 3.033232 2.896994 2.896999 15 H 4.749625 4.749623 4.598163 4.635788 4.635791 16 C 3.804814 3.364756 3.452553 4.187100 4.548079 17 H 4.440193 3.723194 3.457007 4.272412 4.909510 18 C 3.653373 3.373228 3.990956 4.901355 5.098100 19 H 4.187484 3.743829 4.466639 5.587072 5.893396 20 C 3.364766 3.804832 4.335546 4.548075 4.187087 21 H 3.723215 4.440216 4.970773 4.909498 4.272393 22 C 3.373224 3.653393 4.496492 5.098104 4.901342 23 H 3.743827 4.187512 5.255541 5.893399 5.587053 6 7 8 9 10 6 C 0.000000 7 H 2.196565 0.000000 8 H 3.491091 2.531743 0.000000 9 H 3.493864 5.048139 4.366272 0.000000 10 H 2.198448 4.366272 5.048139 2.535556 0.000000 11 O 4.109475 4.499364 2.610677 2.602840 4.497071 12 O 1.209282 2.610677 4.499364 4.497071 2.602840 13 C 3.678427 4.199605 4.199605 4.499219 4.499219 14 H 3.033243 4.071183 4.071176 3.484004 3.484011 15 H 4.598169 5.265388 5.265383 5.102996 5.103001 16 C 4.335536 4.280763 3.512601 4.807064 5.394761 17 H 4.970766 5.043099 3.785060 4.687129 5.752571 18 C 4.496471 3.785906 3.255453 5.693226 6.012783 19 H 5.255515 4.191424 3.300193 6.365527 6.870717 20 C 3.452544 3.512614 4.280790 5.394755 4.807043 21 H 3.457004 3.785094 5.043133 5.752553 4.687097 22 C 3.990934 3.255443 3.785941 6.012790 5.693204 23 H 4.466611 3.300185 4.191472 6.870723 6.365497 11 12 13 14 15 11 O 0.000000 12 O 5.304109 0.000000 13 C 4.167616 4.167617 0.000000 14 H 3.644039 3.644055 1.103360 0.000000 15 H 4.964752 4.964763 1.107077 1.773351 0.000000 16 C 3.603523 5.052475 1.515181 2.189243 2.177619 17 H 3.251793 5.817394 2.270560 2.673582 2.674847 18 C 4.258158 5.094815 2.344532 3.123588 3.090374 19 H 4.562252 5.899343 3.395880 4.128506 4.088605 20 C 5.052489 3.603506 1.515181 2.189243 2.177619 21 H 5.817402 3.251783 2.270560 2.673582 2.674848 22 C 5.094848 4.258119 2.344532 3.123588 3.090374 23 H 5.899384 4.562201 3.395880 4.128505 4.088605 16 17 18 19 20 16 C 0.000000 17 H 1.073552 0.000000 18 C 1.353090 2.191985 0.000000 19 H 2.186188 2.689053 1.074573 0.000000 20 C 2.364630 3.394943 2.306421 3.318988 0.000000 21 H 3.394943 4.386786 3.358120 4.335933 1.073552 22 C 2.306421 3.358120 1.475379 2.246272 1.353090 23 H 3.318988 4.335934 2.246272 2.637310 2.186188 21 22 23 21 H 0.000000 22 C 2.191985 0.000000 23 H 2.689053 1.074573 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): 1.0319661 0.7549733 0.5575515 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 417.5245061034 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.577594824466E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 0.000115692 -0.000006066 -0.000090752 2 6 0.000115691 0.000006052 -0.000090753 3 6 0.000062844 0.000022963 -0.000015255 4 6 -0.000155598 0.000047031 0.000079708 5 6 -0.000155610 -0.000047021 0.000079716 6 6 0.000062843 -0.000022968 -0.000015251 7 1 0.000021722 0.000003970 -0.000002771 8 1 0.000021721 -0.000003972 -0.000002772 9 1 -0.000055863 -0.000016960 -0.000015002 10 1 -0.000055862 0.000016962 -0.000014998 11 8 0.000137452 -0.000043658 -0.000182035 12 8 0.000137465 0.000043642 -0.000182038 13 6 -0.000100298 0.000000005 0.000112273 14 1 -0.000013312 0.000000001 0.000014086 15 1 -0.000010132 0.000000000 0.000003587 16 6 -0.000067854 -0.000006661 0.000081336 17 1 -0.000007157 -0.000001197 0.000007515 18 6 0.000004453 0.000003517 0.000065371 19 1 0.000006171 -0.000002007 0.000006913 20 6 -0.000067843 0.000006670 0.000081329 21 1 -0.000007155 0.000001197 0.000007514 22 6 0.000004457 -0.000003509 0.000065364 23 1 0.000006173 0.000002009 0.000006913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182038 RMS 0.000064730 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 = 0.083373481 at pt 575 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31020 NET REACTION COORDINATE UP TO THIS POINT = 9.93733 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001493 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 0.010183 -0.705774 -0.900883 2 6 0 0.010194 0.705802 -0.900843 3 6 0 1.105387 1.465284 -0.242417 4 6 0 2.200165 0.666505 0.404435 5 6 0 2.200118 -0.666651 0.404423 6 6 0 1.105279 -1.465341 -0.242446 7 1 0 -0.485011 -1.243015 -1.715099 8 1 0 -0.484902 1.243085 -1.715103 9 1 0 2.990256 1.264726 0.865256 10 1 0 2.990164 -1.264937 0.865235 11 8 0 1.130689 2.679508 -0.213999 12 8 0 1.130486 -2.679570 -0.214016 13 6 0 -1.080854 0.000037 1.414818 14 1 0 -0.034785 -0.000006 1.752623 15 1 0 -1.692777 0.000096 2.341798 16 6 0 -1.474957 1.154739 0.506830 17 1 0 -1.258683 2.183932 0.748604 18 6 0 -2.568791 0.699214 -0.281433 19 1 0 -3.220906 1.331743 -0.859344 20 6 0 -1.475079 -1.154662 0.506897 21 1 0 -1.258788 -2.183858 0.748625 22 6 0 -2.568850 -0.699085 -0.281402 23 1 0 -3.221010 -1.331584 -0.859296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411576 0.000000 3 C 2.519235 1.486536 0.000000 4 C 2.895345 2.549759 1.501667 0.000000 5 C 2.549739 2.895361 2.482334 1.333156 0.000000 6 C 1.486511 2.519239 2.930625 2.482337 1.501671 7 H 1.093980 2.169361 3.468868 3.917762 3.469075 8 H 2.169358 1.093989 2.178807 3.469073 3.917756 9 H 3.985342 3.508885 2.195425 1.092918 2.137031 10 H 3.508863 3.985357 3.497626 2.137032 1.092917 11 O 3.631457 2.371240 1.214820 2.361868 3.566918 12 O 2.371231 3.631465 4.145028 3.566919 2.361868 13 C 2.655372 2.655331 3.110150 3.497162 3.497163 14 H 2.746128 2.746101 2.725298 2.693854 2.693854 15 H 3.730054 3.729994 4.081013 4.399145 4.399160 16 C 2.765647 2.094937 2.704808 3.708825 4.102941 17 H 3.561071 2.552566 2.662218 3.792712 4.495285 18 C 3.001469 2.652334 3.753395 4.818135 5.007842 19 H 3.820097 3.291433 4.372099 5.606041 5.914236 20 C 2.095077 2.765700 3.752918 4.102994 3.708871 21 H 2.552626 3.561067 4.459566 4.495263 3.792680 22 C 2.652397 3.001480 4.264509 5.007865 4.818139 23 H 3.291501 3.820124 5.188519 5.914263 5.606046 6 7 8 9 10 6 C 0.000000 7 H 2.178797 0.000000 8 H 3.468857 2.486100 0.000000 9 H 3.497629 5.002447 4.328446 0.000000 10 H 2.195430 4.328446 5.002440 2.529663 0.000000 11 O 4.145025 4.499997 2.631874 2.573789 4.492331 12 O 1.214824 2.631876 4.499996 4.492332 2.573785 13 C 3.110151 3.420027 3.420049 4.298302 4.298301 14 H 2.725298 3.711181 3.711200 3.396740 3.396737 15 H 4.081047 4.411625 4.411624 5.070529 5.070551 16 C 3.752846 3.415579 2.434132 4.480926 5.091227 17 H 4.459562 4.290963 2.748415 4.348797 5.473665 18 C 4.264459 3.189010 2.587237 5.704183 6.006223 19 H 5.188461 3.853157 2.868083 6.446493 6.949411 20 C 2.704863 2.434195 3.415688 5.091274 4.480955 21 H 2.662199 2.748427 4.291013 5.473638 4.348748 22 C 3.753383 2.587224 3.189100 6.006250 5.704174 23 H 4.372090 2.868088 3.853260 6.949441 6.446482 11 12 13 14 15 11 O 0.000000 12 O 5.359079 0.000000 13 C 3.837126 3.837111 0.000000 14 H 3.522177 3.522156 1.099260 0.000000 15 H 4.656534 4.656566 1.110739 1.759564 0.000000 16 C 3.103854 4.691469 1.520887 2.227001 2.178934 17 H 2.623223 5.503492 2.290167 2.697326 2.737854 18 C 4.196697 5.010527 2.362218 3.323775 2.852632 19 H 4.601013 5.953293 3.394861 4.329815 3.788902 20 C 4.691543 3.103873 1.520876 2.226995 2.178926 21 H 5.503506 2.623174 2.290168 2.697295 2.737919 22 C 5.010591 4.196659 2.362216 3.323771 2.852637 23 H 5.953365 4.600975 3.394861 4.329809 3.788914 16 17 18 19 20 16 C 0.000000 17 H 1.079106 0.000000 18 C 1.423142 2.231983 0.000000 19 H 2.223983 2.676200 1.076722 0.000000 20 C 2.309401 3.354320 2.292276 3.331177 0.000000 21 H 3.354314 4.367790 3.330050 4.335312 1.079101 22 C 2.292285 3.330051 1.398299 2.209855 1.423131 23 H 3.331186 4.335312 2.209854 2.663327 2.223974 21 22 23 21 H 0.000000 22 C 2.231987 0.000000 23 H 2.676209 1.076722 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): 1.1380887 0.9472315 0.6135767 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 434.8994742379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= 0.005650 0.000000 -0.008560 Rot= 0.999997 0.000000 -0.002568 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) = 0.472292365783E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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=6.76D-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=1.52D-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 -0.009298884 -0.005539160 0.009348007 2 6 -0.009293449 0.005544114 0.009346958 3 6 -0.000223714 0.000132272 -0.000135139 4 6 -0.000325504 0.000009545 -0.000383396 5 6 -0.000326036 -0.000009655 -0.000383410 6 6 -0.000219710 -0.000135179 -0.000134022 7 1 0.000573919 0.000305978 -0.000278673 8 1 0.000573669 -0.000306713 -0.000276113 9 1 -0.000010800 0.000005131 -0.000043695 10 1 -0.000010540 -0.000005228 -0.000043693 11 8 0.000492301 0.000199936 -0.000062255 12 8 0.000492376 -0.000197943 -0.000062223 13 6 -0.000016031 0.000001033 0.001254599 14 1 -0.000099959 -0.000000251 0.000352644 15 1 -0.000224458 0.000000124 -0.000203770 16 6 0.011968157 -0.001431578 -0.007293268 17 1 -0.000120270 -0.000098673 -0.000017544 18 6 -0.002648493 -0.003581360 -0.002239422 19 1 -0.000239579 0.000066358 0.000401675 20 6 0.011968727 0.001428812 -0.007293266 21 1 -0.000122224 0.000097146 -0.000015350 22 6 -0.002649601 0.003581730 -0.002240326 23 1 -0.000239898 -0.000066441 0.000401682 ------------------------------------------------------------------- Cartesian Forces: Max 0.011968727 RMS 0.003530903 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 = 0.000010088 at pt 49 Maximum DWI gradient std dev = 0.018857351 at pt 34 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31068 NET REACTION COORDINATE UP TO THIS POINT = 0.31068 # 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 -0.004676 -0.714106 -0.885638 2 6 0 -0.004659 0.714138 -0.885600 3 6 0 1.105094 1.465398 -0.242719 4 6 0 2.199722 0.666506 0.403857 5 6 0 2.199675 -0.666652 0.403845 6 6 0 1.104988 -1.465456 -0.242747 7 1 0 -0.475342 -1.238941 -1.722790 8 1 0 -0.475242 1.239014 -1.722780 9 1 0 2.990010 1.264706 0.864518 10 1 0 2.989920 -1.264916 0.864497 11 8 0 1.131302 2.679881 -0.214050 12 8 0 1.131099 -2.679942 -0.214067 13 6 0 -1.080943 0.000037 1.416722 14 1 0 -0.035856 -0.000008 1.759689 15 1 0 -1.697498 0.000097 2.338545 16 6 0 -1.455904 1.152220 0.494952 17 1 0 -1.260681 2.183569 0.748729 18 6 0 -2.572943 0.693240 -0.284873 19 1 0 -3.226398 1.333783 -0.852138 20 6 0 -1.456025 -1.152147 0.495019 21 1 0 -1.260811 -2.183501 0.748773 22 6 0 -2.573003 -0.693112 -0.284842 23 1 0 -3.226505 -1.333623 -0.852088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428243 0.000000 3 C 2.528867 1.486352 0.000000 4 C 2.903146 2.554264 1.501499 0.000000 5 C 2.554248 2.903161 2.482296 1.333159 0.000000 6 C 1.486334 2.528874 2.930853 2.482297 1.501502 7 H 1.094442 2.176453 3.464367 3.912713 3.464940 8 H 2.176445 1.094447 2.176992 3.464936 3.912708 9 H 3.993355 3.511991 2.195258 1.092980 2.137052 10 H 3.511975 3.993369 3.497586 2.137053 1.092980 11 O 3.641513 2.367601 1.215104 2.361569 3.566861 12 O 2.367595 3.641522 4.145521 3.566862 2.361569 13 C 2.639927 2.639889 3.111235 3.497548 3.497550 14 H 2.740194 2.740170 2.731084 2.698209 2.698208 15 H 3.710942 3.710885 4.082224 4.401755 4.401770 16 C 2.737748 2.050354 2.683458 3.688877 4.084098 17 H 3.556012 2.531373 2.663762 3.794049 4.496307 18 C 2.989572 2.637687 3.758452 4.822178 5.010143 19 H 3.817652 3.280957 4.376132 5.609417 5.917897 20 C 2.050490 2.737808 3.735657 4.084152 3.688924 21 H 2.531462 3.556038 4.460384 4.496310 3.794044 22 C 2.637745 2.989590 4.264895 5.010167 4.822183 23 H 3.281023 3.817687 5.193130 5.917927 5.609425 6 7 8 9 10 6 C 0.000000 7 H 2.176989 0.000000 8 H 3.464358 2.477955 0.000000 9 H 3.497588 4.997107 4.324667 0.000000 10 H 2.195261 4.324670 4.997100 2.529622 0.000000 11 O 4.145519 4.496084 2.633125 2.573096 4.492120 12 O 1.215106 2.633132 4.496083 4.492120 2.573094 13 C 3.111239 3.429046 3.429054 4.298485 4.298487 14 H 2.731083 3.722333 3.722341 3.399514 3.399512 15 H 4.082260 4.418521 4.418505 5.073925 5.073949 16 C 3.735585 3.405515 2.426431 4.462665 5.073900 17 H 4.460359 4.294035 2.759974 4.350413 5.474766 18 C 4.264848 3.193879 2.601115 5.709126 6.008400 19 H 5.193072 3.865909 2.887189 6.449450 6.952890 20 C 2.683514 2.426510 3.405616 5.073946 4.462695 21 H 2.663777 2.760033 4.294101 5.474761 4.350391 22 C 3.758444 2.601116 3.193959 6.008426 5.709119 23 H 4.376130 2.887210 3.866007 6.952921 6.449443 11 12 13 14 15 11 O 0.000000 12 O 5.359823 0.000000 13 C 3.838620 3.838606 0.000000 14 H 3.526997 3.526973 1.099924 0.000000 15 H 4.658228 4.658261 1.109007 1.759582 0.000000 16 C 3.087080 4.677688 1.522426 2.223449 2.187371 17 H 2.625805 5.504665 2.290487 2.700046 2.736033 18 C 4.203949 5.010320 2.366858 3.331312 2.851171 19 H 4.605288 5.958600 3.395523 4.333612 3.781099 20 C 4.677764 3.087097 1.522416 2.223441 2.187365 21 H 5.504699 2.625786 2.290491 2.700020 2.736087 22 C 5.010385 4.203912 2.366858 3.331308 2.851177 23 H 5.958673 4.605254 3.395524 4.333607 3.781113 16 17 18 19 20 16 C 0.000000 17 H 1.079905 0.000000 18 C 1.437556 2.238626 0.000000 19 H 2.232099 2.673752 1.076609 0.000000 20 C 2.304368 3.351050 2.293730 3.336001 0.000000 21 H 3.351048 4.367070 3.326523 4.335636 1.079902 22 C 2.293739 3.326522 1.386352 2.203872 1.437546 23 H 3.336010 4.335634 2.203872 2.667406 2.232092 21 22 23 21 H 0.000000 22 C 2.238631 0.000000 23 H 2.673762 1.076610 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): 1.1400583 0.9500237 0.6141676 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 435.1205699406 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.432601815154E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=9.48D-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 -0.018543688 -0.009838520 0.018798341 2 6 -0.018542277 0.009840275 0.018798636 3 6 -0.000301336 0.000368335 -0.000163383 4 6 -0.000546265 -0.000010694 -0.000794543 5 6 -0.000546063 0.000010757 -0.000794478 6 6 -0.000301088 -0.000368199 -0.000163258 7 1 0.000998662 0.000523878 -0.000585973 8 1 0.000998475 -0.000523715 -0.000585877 9 1 -0.000024976 0.000002742 -0.000067064 10 1 -0.000024924 -0.000002712 -0.000067087 11 8 0.001072696 0.000487056 -0.000140022 12 8 0.001072850 -0.000486888 -0.000140184 13 6 0.000155455 0.000000155 0.002224231 14 1 -0.000163354 -0.000000023 0.000760066 15 1 -0.000514748 0.000000071 -0.000416269 16 6 0.023032602 -0.003161263 -0.015114501 17 1 -0.000204567 -0.000172267 -0.000055021 18 6 -0.004672514 -0.006026416 -0.003988334 19 1 -0.000549292 0.000187171 0.000825595 20 6 0.023031352 0.003158325 -0.015113402 21 1 -0.000205061 0.000172369 -0.000054639 22 6 -0.004672494 0.006026615 -0.003988498 23 1 -0.000549445 -0.000187051 0.000825666 ------------------------------------------------------------------- Cartesian Forces: Max 0.023032602 RMS 0.006905776 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 = 0.000015071 at pt 13 Maximum DWI gradient std dev = 0.012337470 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 0.62125 # 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 -0.019866 -0.722000 -0.870083 2 6 0 -0.019849 0.722033 -0.870045 3 6 0 1.104878 1.465693 -0.242780 4 6 0 2.199307 0.666494 0.403181 5 6 0 2.199261 -0.666640 0.403169 6 6 0 1.104772 -1.465751 -0.242808 7 1 0 -0.466485 -1.234383 -1.729035 8 1 0 -0.466385 1.234456 -1.729024 9 1 0 2.989753 1.264652 0.863902 10 1 0 2.989664 -1.264863 0.863880 11 8 0 1.131989 2.680211 -0.214157 12 8 0 1.131786 -2.680272 -0.214174 13 6 0 -1.080782 0.000038 1.418401 14 1 0 -0.037217 -0.000008 1.767243 15 1 0 -1.702818 0.000098 2.334398 16 6 0 -1.437158 1.149584 0.482409 17 1 0 -1.262370 2.182526 0.748251 18 6 0 -2.576670 0.688393 -0.288048 19 1 0 -3.232268 1.336011 -0.844084 20 6 0 -1.437280 -1.149513 0.482477 21 1 0 -1.262503 -2.182459 0.748298 22 6 0 -2.576729 -0.688264 -0.288018 23 1 0 -3.232376 -1.335849 -0.844034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444033 0.000000 3 C 2.538614 1.487112 0.000000 4 C 2.910988 2.559071 1.501253 0.000000 5 C 2.559055 2.911003 2.482292 1.333135 0.000000 6 C 1.487095 2.538621 2.931445 2.482293 1.501256 7 H 1.095355 2.182868 3.459559 3.907189 3.460466 8 H 2.182860 1.095361 2.175146 3.460462 3.907183 9 H 4.001413 3.515496 2.194975 1.093097 2.137065 10 H 3.515480 4.001427 3.497578 2.137065 1.093097 11 O 3.651308 2.364609 1.215157 2.361214 3.566732 12 O 2.364604 3.651317 4.146152 3.566732 2.361213 13 C 2.623746 2.623708 3.112038 3.497688 3.497690 14 H 2.734422 2.734399 2.737308 2.703134 2.703133 15 H 3.690861 3.690804 4.083255 4.404574 4.404589 16 C 2.709387 2.005168 2.662287 3.669269 4.065525 17 H 3.549520 2.509139 2.664555 3.794817 4.496634 18 C 2.977451 2.622439 3.762983 4.825789 5.012326 19 H 3.815181 3.270669 4.380550 5.613014 5.921803 20 C 2.005305 2.709449 3.718584 4.065580 3.669317 21 H 2.509231 3.549549 4.460464 4.496640 3.794815 22 C 2.622496 2.977470 4.265654 5.012349 4.825793 23 H 3.270736 3.815218 5.198262 5.921834 5.613024 6 7 8 9 10 6 C 0.000000 7 H 2.175144 0.000000 8 H 3.459551 2.468839 0.000000 9 H 3.497580 4.991401 4.320772 0.000000 10 H 2.194979 4.320776 4.991394 2.529515 0.000000 11 O 4.146150 4.491550 2.634355 2.572413 4.491851 12 O 1.215159 2.634363 4.491550 4.491851 2.572410 13 C 3.112041 3.436206 3.436213 4.298369 4.298371 14 H 2.737307 3.732548 3.732556 3.402638 3.402636 15 H 4.083292 4.423116 4.423099 5.077567 5.077592 16 C 3.718511 3.393522 2.416617 4.444809 5.056859 17 H 4.460436 4.294840 2.769354 4.351600 5.475185 18 C 4.265606 3.197873 2.613025 5.713504 6.010509 19 H 5.198203 3.878095 2.905777 6.452585 6.956588 20 C 2.662344 2.416699 3.393623 5.056907 4.444841 21 H 2.664573 2.769417 4.294908 5.475182 4.351582 22 C 3.762975 2.613027 3.197953 6.010534 5.713498 23 H 4.380549 2.905801 3.878193 6.956619 6.452580 11 12 13 14 15 11 O 0.000000 12 O 5.360483 0.000000 13 C 3.839912 3.839898 0.000000 14 H 3.532218 3.532195 1.100326 0.000000 15 H 4.659857 4.659891 1.107240 1.759515 0.000000 16 C 3.070593 4.663957 1.524645 2.220855 2.195850 17 H 2.628093 5.505003 2.290269 2.702370 2.733652 18 C 4.210338 5.010589 2.371389 3.338703 2.848612 19 H 4.609817 5.964250 3.395962 4.337318 3.771821 20 C 4.664035 3.070611 1.524635 2.220847 2.195843 21 H 5.505040 2.628077 2.290273 2.702344 2.733705 22 C 5.010655 4.210301 2.371388 3.338699 2.848618 23 H 5.964324 4.609784 3.395963 4.337313 3.771834 16 17 18 19 20 16 C 0.000000 17 H 1.080830 0.000000 18 C 1.450789 2.243599 0.000000 19 H 2.239812 2.670696 1.076287 0.000000 20 C 2.299096 3.347195 2.295607 3.340594 0.000000 21 H 3.347194 4.364985 3.323076 4.335352 1.080826 22 C 2.295618 3.323075 1.376656 2.199233 1.450778 23 H 3.340604 4.335350 2.199233 2.671860 2.239804 21 22 23 21 H 0.000000 22 C 2.243604 0.000000 23 H 2.670706 1.076288 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): 1.1421095 0.9528870 0.6147332 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 435.3605287013 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.370606286357E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=4.52D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.64D-07 Max=1.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.02D-07 Max=2.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.76D-09 Max=9.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025657130 -0.012509743 0.026140840 2 6 -0.025655931 0.012511715 0.026141106 3 6 -0.000350703 0.000689305 0.000156247 4 6 -0.000674290 -0.000042620 -0.001239191 5 6 -0.000674131 0.000042718 -0.001239132 6 6 -0.000350610 -0.000689149 0.000156437 7 1 0.001207821 0.000730691 -0.000639363 8 1 0.001207836 -0.000730709 -0.000639187 9 1 -0.000037225 -0.000006783 -0.000076442 10 1 -0.000037194 0.000006804 -0.000076459 11 8 0.001641541 0.000662021 -0.000321830 12 8 0.001641671 -0.000661946 -0.000321999 13 6 0.000567911 0.000000152 0.002493995 14 1 -0.000238712 0.000000014 0.001108940 15 1 -0.000801019 0.000000089 -0.000682031 16 6 0.030782369 -0.004546451 -0.021574503 17 1 -0.000212418 -0.000266996 -0.000146697 18 6 -0.005646758 -0.006730253 -0.004977528 19 1 -0.000817428 0.000302647 0.001217143 20 6 0.030781272 0.004543493 -0.021573508 21 1 -0.000212555 0.000266863 -0.000146526 22 6 -0.005646714 0.006730622 -0.004977538 23 1 -0.000817603 -0.000302486 0.001217224 ------------------------------------------------------------------- Cartesian Forces: Max 0.030782369 RMS 0.009400599 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 = 0.000017574 at pt 28 Maximum DWI gradient std dev = 0.006947668 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 0.93183 # 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 -0.035348 -0.729297 -0.854167 2 6 0 -0.035330 0.729332 -0.854129 3 6 0 1.104649 1.466135 -0.242552 4 6 0 2.198921 0.666465 0.402381 5 6 0 2.198875 -0.666612 0.402369 6 6 0 1.104543 -1.466192 -0.242581 7 1 0 -0.458664 -1.229395 -1.733545 8 1 0 -0.458564 1.229467 -1.733533 9 1 0 2.989476 1.264550 0.863375 10 1 0 2.989386 -1.264761 0.863353 11 8 0 1.132774 2.680515 -0.214342 12 8 0 1.132572 -2.680577 -0.214359 13 6 0 -1.080342 0.000038 1.419692 14 1 0 -0.038916 -0.000008 1.775429 15 1 0 -1.708966 0.000098 2.329092 16 6 0 -1.418817 1.146795 0.469194 17 1 0 -1.263529 2.180856 0.746987 18 6 0 -2.579869 0.684598 -0.290917 19 1 0 -3.238457 1.338433 -0.835160 20 6 0 -1.418939 -1.146725 0.469263 21 1 0 -1.263662 -2.180790 0.747034 22 6 0 -2.579928 -0.684469 -0.290887 23 1 0 -3.238567 -1.338271 -0.835109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458629 0.000000 3 C 2.548252 1.488777 0.000000 4 C 2.918737 2.564107 1.500947 0.000000 5 C 2.564091 2.918752 2.482309 1.333077 0.000000 6 C 1.488759 2.548260 2.932327 2.482311 1.500950 7 H 1.096631 2.188422 3.454401 3.901183 3.455628 8 H 2.188414 1.096637 2.173170 3.455622 3.901176 9 H 4.009357 3.519336 2.194604 1.093251 2.137045 10 H 3.519320 4.009371 3.497578 2.137046 1.093251 11 O 3.660698 2.362395 1.215034 2.360808 3.566533 12 O 2.362389 3.660707 4.146901 3.566534 2.360807 13 C 2.606603 2.606566 3.112344 3.497516 3.497517 14 H 2.728856 2.728833 2.744005 2.708757 2.708757 15 H 3.669626 3.669569 4.083999 4.407703 4.407718 16 C 2.680484 1.959464 2.641296 3.650097 4.047295 17 H 3.541345 2.485754 2.664261 3.794825 4.496118 18 C 2.964952 2.606509 3.766804 4.828854 5.014260 19 H 3.812582 3.260581 4.385209 5.616772 5.925897 20 C 1.959602 2.680547 3.701650 4.047351 3.650145 21 H 2.485847 3.541375 4.459623 4.496124 3.794824 22 C 2.606565 2.964971 4.266560 5.014284 4.828859 23 H 3.260648 3.812620 5.203781 5.925928 5.616783 6 7 8 9 10 6 C 0.000000 7 H 2.173169 0.000000 8 H 3.454392 2.458862 0.000000 9 H 3.497580 4.985321 4.316728 0.000000 10 H 2.194607 4.316733 4.985314 2.529311 0.000000 11 O 4.146899 4.486430 2.635496 2.571725 4.491507 12 O 1.215036 2.635505 4.486429 4.491507 2.571723 13 C 3.112347 3.441060 3.441066 4.297894 4.297897 14 H 2.744004 3.741721 3.741728 3.406187 3.406185 15 H 4.084035 4.424921 4.424903 5.081587 5.081611 16 C 3.701577 3.379383 2.404356 4.427448 5.040160 17 H 4.459594 4.293094 2.775984 4.352151 5.474770 18 C 4.266512 3.200633 2.622585 5.717197 6.012399 19 H 5.203722 3.889484 2.923483 6.455821 6.960431 20 C 2.641353 2.404438 3.379485 5.040208 4.427480 21 H 2.664280 2.776049 4.293163 5.474768 4.352133 22 C 3.766796 2.622588 3.200713 6.012425 5.717191 23 H 4.385209 2.923508 3.889583 6.960463 6.455818 11 12 13 14 15 11 O 0.000000 12 O 5.361092 0.000000 13 C 3.840952 3.840938 0.000000 14 H 3.537973 3.537950 1.100507 0.000000 15 H 4.661456 4.661491 1.105520 1.759434 0.000000 16 C 3.054528 4.650333 1.527437 2.219354 2.204159 17 H 2.629845 5.504454 2.289555 2.704356 2.730783 18 C 4.215836 5.011235 2.375582 3.345880 2.844549 19 H 4.614571 5.970237 3.396045 4.340929 3.760714 20 C 4.650411 3.054545 1.527426 2.219346 2.204151 21 H 5.504493 2.629829 2.289560 2.704331 2.730838 22 C 5.011301 4.215799 2.375582 3.345877 2.844555 23 H 5.970311 4.614539 3.396047 4.340924 3.760728 16 17 18 19 20 16 C 0.000000 17 H 1.081927 0.000000 18 C 1.462681 2.246950 0.000000 19 H 2.247032 2.667059 1.075843 0.000000 20 C 2.293520 3.342766 2.297689 3.344873 0.000000 21 H 3.342766 4.361646 3.319667 4.334522 1.081923 22 C 2.297700 3.319665 1.369067 2.195911 1.462670 23 H 3.344883 4.334519 2.195911 2.676704 2.247025 21 22 23 21 H 0.000000 22 C 2.246956 0.000000 23 H 2.667071 1.075844 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): 1.1442969 0.9558616 0.6152891 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 435.6267230290 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.293365089835E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=3.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=7.10D-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=3.22D-08 Max=4.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.66D-09 Max=7.17D-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 -0.030342351 -0.013558798 0.031191744 2 6 -0.030340308 0.013560633 0.031191366 3 6 -0.000506032 0.001004082 0.000751130 4 6 -0.000728381 -0.000077130 -0.001697200 5 6 -0.000728255 0.000077224 -0.001697143 6 6 -0.000505882 -0.001004007 0.000751430 7 1 0.001218305 0.000897259 -0.000488550 8 1 0.001218344 -0.000897315 -0.000488388 9 1 -0.000047187 -0.000018885 -0.000079930 10 1 -0.000047162 0.000018902 -0.000079940 11 8 0.002184128 0.000749760 -0.000596281 12 8 0.002184245 -0.000749743 -0.000596448 13 6 0.001160978 0.000000201 0.002052718 14 1 -0.000324832 0.000000047 0.001392992 15 1 -0.001073577 0.000000097 -0.000987063 16 6 0.035143452 -0.005538720 -0.026298905 17 1 -0.000151310 -0.000374953 -0.000291307 18 6 -0.005644062 -0.006202048 -0.005270232 19 1 -0.001009003 0.000391807 0.001550062 20 6 0.035143497 0.005535831 -0.026298825 21 1 -0.000151292 0.000374813 -0.000291257 22 6 -0.005644121 0.006202555 -0.005270138 23 1 -0.001009194 -0.000391609 0.001550165 ------------------------------------------------------------------- Cartesian Forces: Max 0.035143497 RMS 0.010974266 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 = 0.000015342 at pt 45 Maximum DWI gradient std dev = 0.004649683 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 1.24242 # 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 -0.051009 -0.736027 -0.837910 2 6 0 -0.050989 0.736062 -0.837873 3 6 0 1.104339 1.466682 -0.242010 4 6 0 2.198560 0.666422 0.401439 5 6 0 2.198513 -0.666568 0.401427 6 6 0 1.104233 -1.466739 -0.242038 7 1 0 -0.451989 -1.224042 -1.736253 8 1 0 -0.451889 1.224114 -1.736240 9 1 0 2.989181 1.264395 0.862883 10 1 0 2.989092 -1.264605 0.862861 11 8 0 1.133673 2.680806 -0.214621 12 8 0 1.133470 -2.680868 -0.214639 13 6 0 -1.079632 0.000038 1.420497 14 1 0 -0.040983 -0.000008 1.784249 15 1 0 -1.716014 0.000099 2.322494 16 6 0 -1.400923 1.143894 0.455420 17 1 0 -1.264101 2.178672 0.744901 18 6 0 -2.582550 0.681670 -0.293502 19 1 0 -3.244889 1.341026 -0.825373 20 6 0 -1.401045 -1.143826 0.455489 21 1 0 -1.264233 -2.178606 0.744948 22 6 0 -2.582609 -0.681541 -0.293471 23 1 0 -3.245000 -1.340862 -0.825321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472090 0.000000 3 C 2.557705 1.491187 0.000000 4 C 2.926330 2.569282 1.500587 0.000000 5 C 2.569266 2.926345 2.482334 1.332990 0.000000 6 C 1.491170 2.557712 2.933421 2.482336 1.500590 7 H 1.098163 2.193147 3.448900 3.894739 3.450452 8 H 2.193138 1.098170 2.171038 3.450445 3.894731 9 H 4.017106 3.523399 2.194160 1.093428 2.136987 10 H 3.523383 4.017120 3.497565 2.136987 1.093428 11 O 3.669702 2.360910 1.214787 2.360351 3.566274 12 O 2.360903 3.669711 4.147742 3.566275 2.360351 13 C 2.588486 2.588450 3.112025 3.497012 3.497014 14 H 2.723517 2.723494 2.751120 2.715114 2.715114 15 H 3.647229 3.647172 4.084352 4.411159 4.411175 16 C 2.651241 1.913441 2.620484 3.631415 4.029470 17 H 3.531622 2.461287 2.662786 3.794059 4.494781 18 C 2.952109 2.590000 3.769886 4.831375 5.015898 19 H 3.809879 3.250713 4.389975 5.620613 5.930101 20 C 1.913578 2.651305 3.684861 4.029526 3.631462 21 H 2.461379 3.531653 4.457840 4.494788 3.794059 22 C 2.590055 2.952130 4.267445 5.015922 4.831380 23 H 3.250779 3.809919 5.209540 5.930133 5.620624 6 7 8 9 10 6 C 0.000000 7 H 2.171039 0.000000 8 H 3.448891 2.448155 0.000000 9 H 3.497567 4.978903 4.312543 0.000000 10 H 2.194163 4.312549 4.978895 2.529000 0.000000 11 O 4.147741 4.480795 2.636528 2.571021 4.491082 12 O 1.214789 2.636539 4.480794 4.491081 2.571019 13 C 3.112029 3.443454 3.443459 4.297065 4.297068 14 H 2.751120 3.749816 3.749821 3.410209 3.410207 15 H 4.084389 4.423766 4.423747 5.086036 5.086061 16 C 3.684788 3.363187 2.389660 4.410619 5.023854 17 H 4.457810 4.288835 2.779735 4.352037 5.473547 18 C 4.267397 3.201961 2.629725 5.720225 6.014013 19 H 5.209481 3.899944 2.940101 6.459079 6.964335 20 C 2.620541 2.389743 3.363289 5.023901 4.410651 21 H 2.662805 2.779801 4.288904 5.473545 4.352020 22 C 3.769879 2.629727 3.202041 6.014039 5.720220 23 H 4.389976 2.940128 3.900044 6.964367 6.459077 11 12 13 14 15 11 O 0.000000 12 O 5.361674 0.000000 13 C 3.841725 3.841711 0.000000 14 H 3.544300 3.544277 1.100503 0.000000 15 H 4.663031 4.663066 1.103893 1.759385 0.000000 16 C 3.038953 4.636910 1.530689 2.218949 2.212129 17 H 2.630996 5.503107 2.288428 2.706087 2.727490 18 C 4.220554 5.012154 2.379322 3.352804 2.838812 19 H 4.619505 5.976509 3.395661 4.344365 3.747614 20 C 4.636988 3.038970 1.530677 2.218940 2.212121 21 H 5.503146 2.630980 2.288434 2.706063 2.727546 22 C 5.012219 4.220518 2.379322 3.352800 2.838819 23 H 5.976583 4.619475 3.395663 4.344361 3.747628 16 17 18 19 20 16 C 0.000000 17 H 1.083182 0.000000 18 C 1.473355 2.248911 0.000000 19 H 2.253775 2.662880 1.075328 0.000000 20 C 2.287720 3.337889 2.299864 3.348859 0.000000 21 H 3.337891 4.357277 3.316250 4.333211 1.083177 22 C 2.299876 3.316247 1.363211 2.193698 1.473344 23 H 3.348870 4.333206 2.193698 2.681889 2.253767 21 22 23 21 H 0.000000 22 C 2.248918 0.000000 23 H 2.662892 1.075329 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): 1.1466293 0.9589495 0.6158383 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 435.9206874915 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.207140850082E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=3.56D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.67D-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 -0.032889927 -0.013515104 0.034277941 2 6 -0.032886396 0.013516501 0.034276308 3 6 -0.000782176 0.001248190 0.001489804 4 6 -0.000737845 -0.000109097 -0.002139390 5 6 -0.000737718 0.000109173 -0.002139341 6 6 -0.000781941 -0.001248213 0.001490249 7 1 0.001097646 0.001013087 -0.000231040 8 1 0.001097682 -0.001013162 -0.000230903 9 1 -0.000053111 -0.000030996 -0.000086516 10 1 -0.000053088 0.000031010 -0.000086520 11 8 0.002684090 0.000795996 -0.000931781 12 8 0.002684224 -0.000796058 -0.000931947 13 6 0.001780191 0.000000249 0.001120831 14 1 -0.000414863 0.000000083 0.001606224 15 1 -0.001315136 0.000000083 -0.001298018 16 6 0.036889893 -0.006126845 -0.029332071 17 1 -0.000055658 -0.000467124 -0.000452979 18 6 -0.005053671 -0.005173552 -0.005124910 19 1 -0.001127212 0.000452080 0.001817642 20 6 0.036891777 0.006124366 -0.029333605 21 1 -0.000055556 0.000467014 -0.000453003 22 6 -0.005053792 0.005174172 -0.005124745 23 1 -0.001127415 -0.000451854 0.001817769 ------------------------------------------------------------------- Cartesian Forces: Max 0.036891777 RMS 0.011804815 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 = 0.000012323 at pt 45 Maximum DWI gradient std dev = 0.003241598 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.55301 # 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 -0.066739 -0.742257 -0.821330 2 6 0 -0.066717 0.742293 -0.821294 3 6 0 1.103892 1.467305 -0.241128 4 6 0 2.198216 0.666366 0.400338 5 6 0 2.198169 -0.666512 0.400326 6 6 0 1.103787 -1.467363 -0.241156 7 1 0 -0.446485 -1.218382 -1.737215 8 1 0 -0.446384 1.218453 -1.737201 9 1 0 2.988883 1.264185 0.862355 10 1 0 2.988794 -1.264395 0.862333 11 8 0 1.134700 2.681095 -0.215014 12 8 0 1.134497 -2.681156 -0.215031 13 6 0 -1.078677 0.000038 1.420753 14 1 0 -0.043458 -0.000007 1.793673 15 1 0 -1.723996 0.000099 2.314510 16 6 0 -1.383494 1.140939 0.441199 17 1 0 -1.264099 2.176101 0.742010 18 6 0 -2.584749 0.679418 -0.295835 19 1 0 -3.251512 1.343760 -0.814697 20 6 0 -1.383614 -1.140872 0.441266 21 1 0 -1.264231 -2.176036 0.742057 22 6 0 -2.584808 -0.679288 -0.295804 23 1 0 -3.251624 -1.343595 -0.814645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484549 0.000000 3 C 2.566939 1.494176 0.000000 4 C 2.933720 2.574504 1.500176 0.000000 5 C 2.574489 2.933734 2.482354 1.332877 0.000000 6 C 1.494159 2.566947 2.934668 2.482355 1.500178 7 H 1.099884 2.197129 3.443089 3.887910 3.444973 8 H 2.197119 1.099892 2.168760 3.444965 3.887901 9 H 4.024603 3.527568 2.193655 1.093619 2.136888 10 H 3.527553 4.024617 3.497523 2.136888 1.093619 11 O 3.678371 2.360070 1.214461 2.359843 3.565961 12 O 2.360063 3.678379 4.148657 3.565961 2.359842 13 C 2.569428 2.569393 3.111001 3.496179 3.496181 14 H 2.718404 2.718382 2.758592 2.722230 2.722230 15 H 3.623684 3.623629 4.084229 4.414942 4.414957 16 C 2.621879 1.867273 2.599841 3.613244 4.012089 17 H 3.520585 2.435867 2.660138 3.792581 4.492716 18 C 2.938993 2.573042 3.772245 4.833382 5.017218 19 H 3.807137 3.241099 4.394745 5.624474 5.934349 20 C 1.867406 2.621943 3.668234 4.012143 3.613290 21 H 2.435958 3.520617 4.455176 4.492723 3.792580 22 C 2.573094 2.939015 4.268180 5.017242 4.833387 23 H 3.241164 3.807178 5.215420 5.934381 5.624486 6 7 8 9 10 6 C 0.000000 7 H 2.168761 0.000000 8 H 3.443078 2.436835 0.000000 9 H 3.497525 4.972188 4.308230 0.000000 10 H 2.193658 4.308237 4.972179 2.528581 0.000000 11 O 4.148655 4.474724 2.637461 2.570283 4.490572 12 O 1.214463 2.637472 4.474722 4.490571 2.570281 13 C 3.111005 3.443396 3.443400 4.295919 4.295921 14 H 2.758592 3.756865 3.756869 3.414766 3.414766 15 H 4.084265 4.419638 4.419620 5.090962 5.090987 16 C 3.668162 3.345126 2.372680 4.394342 5.007982 17 H 4.455146 4.282238 2.780689 4.351314 5.471617 18 C 4.268132 3.201779 2.634521 5.722650 6.015325 19 H 5.215361 3.909449 2.955581 6.462303 6.968236 20 C 2.599896 2.372762 3.345226 5.008028 4.394372 21 H 2.660156 2.780755 4.282307 5.471615 4.351296 22 C 3.772238 2.634523 3.201859 6.015351 5.722645 23 H 4.394748 2.955608 3.909549 6.968269 6.462301 11 12 13 14 15 11 O 0.000000 12 O 5.362251 0.000000 13 C 3.842243 3.842230 0.000000 14 H 3.551223 3.551201 1.100339 0.000000 15 H 4.664586 4.664621 1.102378 1.759397 0.000000 16 C 3.023903 4.623779 1.534306 2.219603 2.219629 17 H 2.631568 5.501104 2.286990 2.707657 2.723829 18 C 4.224635 5.013260 2.382537 3.359437 2.831302 19 H 4.624601 5.983028 3.394707 4.347518 3.732381 20 C 4.623855 3.023919 1.534294 2.219594 2.219621 21 H 5.501142 2.631551 2.286997 2.707634 2.723886 22 C 5.013326 4.224598 2.382537 3.359434 2.831308 23 H 5.983103 4.624572 3.394709 4.347514 3.732395 16 17 18 19 20 16 C 0.000000 17 H 1.084575 0.000000 18 C 1.482982 2.249733 0.000000 19 H 2.260067 2.658182 1.074775 0.000000 20 C 2.281811 3.332723 2.302064 3.352593 0.000000 21 H 3.332726 4.352137 3.312794 4.331481 1.084570 22 C 2.302076 3.312790 1.358706 2.192366 1.482970 23 H 3.352605 4.331476 2.192366 2.687356 2.260059 21 22 23 21 H 0.000000 22 C 2.249741 0.000000 23 H 2.658196 1.074776 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): 1.1491015 0.9621440 0.6163798 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 436.2422764396 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.116901983508E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=4.64D-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=6.37D-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=3.27D-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 -0.033588038 -0.012838684 0.035666279 2 6 -0.033582658 0.012839344 0.035662887 3 6 -0.001143894 0.001403253 0.002270689 4 6 -0.000725407 -0.000134740 -0.002541061 5 6 -0.000725275 0.000134792 -0.002541052 6 6 -0.001143625 -0.001403371 0.002271297 7 1 0.000908366 0.001078895 0.000055723 8 1 0.000908400 -0.001078987 0.000055798 9 1 -0.000053191 -0.000041835 -0.000102536 10 1 -0.000053166 0.000041849 -0.000102539 11 8 0.003127660 0.000827189 -0.001300201 12 8 0.003127849 -0.000827345 -0.001300376 13 6 0.002303041 0.000000298 -0.000067383 14 1 -0.000502066 0.000000126 0.001743726 15 1 -0.001510544 0.000000040 -0.001584212 16 6 0.036662589 -0.006293090 -0.030763623 17 1 0.000043270 -0.000524753 -0.000600797 18 6 -0.004198534 -0.004085522 -0.004746906 19 1 -0.001183079 0.000485077 0.002019531 20 6 0.036666772 0.006291357 -0.030767322 21 1 0.000043436 0.000524700 -0.000600886 22 6 -0.004198632 0.004086238 -0.004746723 23 1 -0.001183274 -0.000484832 0.002019687 ------------------------------------------------------------------- Cartesian Forces: Max 0.036666772 RMS 0.012032189 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 = 0.000010278 at pt 67 Maximum DWI gradient std dev = 0.002379076 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 1.86361 # 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 -0.082435 -0.748074 -0.804440 2 6 0 -0.082410 0.748109 -0.804405 3 6 0 1.103265 1.467987 -0.239879 4 6 0 2.197880 0.666299 0.399059 5 6 0 2.197833 -0.666445 0.399047 6 6 0 1.103160 -1.468045 -0.239906 7 1 0 -0.442097 -1.212447 -1.736557 8 1 0 -0.441996 1.212518 -1.736543 9 1 0 2.988605 1.263922 0.861703 10 1 0 2.988516 -1.264132 0.861681 11 8 0 1.135874 2.681393 -0.215540 12 8 0 1.135671 -2.681455 -0.215557 13 6 0 -1.077510 0.000038 1.420423 14 1 0 -0.046398 -0.000006 1.803676 15 1 0 -1.732951 0.000099 2.305050 16 6 0 -1.366533 1.137999 0.426635 17 1 0 -1.263593 2.173284 0.738362 18 6 0 -2.586518 0.677672 -0.297959 19 1 0 -3.258313 1.346617 -0.803057 20 6 0 -1.366651 -1.137932 0.426700 21 1 0 -1.263724 -2.173218 0.738409 22 6 0 -2.586577 -0.677541 -0.297928 23 1 0 -3.258426 -1.346450 -0.803003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496183 0.000000 3 C 2.575954 1.497578 0.000000 4 C 2.940866 2.579678 1.499709 0.000000 5 C 2.579664 2.940879 2.482359 1.332743 0.000000 6 C 1.497562 2.575961 2.936032 2.482360 1.499711 7 H 1.101745 2.200469 3.436993 3.880724 3.439209 8 H 2.200459 1.101752 2.166357 3.439200 3.880715 9 H 4.031804 3.531730 2.193087 1.093819 2.136747 10 H 3.531715 4.031817 3.497439 2.136747 1.093819 11 O 3.686777 2.359780 1.214088 2.359278 3.565599 12 O 2.359773 3.686784 4.149640 3.565599 2.359278 13 C 2.549482 2.549450 3.109221 3.495034 3.495036 14 H 2.713516 2.713496 2.766378 2.730146 2.730146 15 H 3.599013 3.598961 4.083562 4.419056 4.419071 16 C 2.592629 1.821112 2.579348 3.595595 3.995183 17 H 3.508518 2.409657 2.656391 3.790504 4.490063 18 C 2.925698 2.555779 3.773920 4.834918 5.018215 19 H 3.804462 3.231807 4.399462 5.628317 5.938603 20 C 1.821238 2.592692 3.651798 3.995234 3.595638 21 H 2.409743 3.508551 4.451748 4.490068 3.790502 22 C 2.555829 2.925723 4.268677 5.018239 4.834923 23 H 3.231869 3.804506 5.221352 5.938635 5.628330 6 7 8 9 10 6 C 0.000000 7 H 2.166360 0.000000 8 H 3.436982 2.424965 0.000000 9 H 3.497440 4.965187 4.303783 0.000000 10 H 2.193090 4.303792 4.965177 2.528054 0.000000 11 O 4.149638 4.468275 2.638318 2.569492 4.489973 12 O 1.214090 2.638329 4.468273 4.489972 2.569490 13 C 3.109225 3.440987 3.440991 4.294516 4.294518 14 H 2.766378 3.762956 3.762959 3.419953 3.419953 15 H 4.083598 4.412614 4.412595 5.096429 5.096454 16 C 3.651729 3.325444 2.353649 4.378627 4.992590 17 H 4.451719 4.273553 2.779073 4.350097 5.469138 18 C 4.268629 3.200102 2.637150 5.724553 6.016342 19 H 5.221293 3.918074 2.970020 6.465466 6.972104 20 C 2.579400 2.353728 3.325541 4.992634 4.378655 21 H 2.656409 2.779138 4.273620 5.469135 4.350078 22 C 3.773913 2.637152 3.200182 6.016368 5.724548 23 H 4.399466 2.970048 3.918175 6.972137 6.465465 11 12 13 14 15 11 O 0.000000 12 O 5.362848 0.000000 13 C 3.842539 3.842526 0.000000 14 H 3.558778 3.558758 1.100034 0.000000 15 H 4.666140 4.666174 1.100985 1.759499 0.000000 16 C 3.009401 4.611037 1.538214 2.221273 2.226548 17 H 2.631643 5.498629 2.285351 2.709178 2.719842 18 C 4.228226 5.014501 2.385189 3.365758 2.821938 19 H 4.629868 5.989793 3.393087 4.350269 3.714858 20 C 4.611112 3.009414 1.538202 2.221262 2.226542 21 H 5.498667 2.631625 2.285358 2.709156 2.719899 22 C 5.014566 4.228190 2.385189 3.365754 2.821944 23 H 5.989867 4.629841 3.393089 4.350266 3.714871 16 17 18 19 20 16 C 0.000000 17 H 1.086087 0.000000 18 C 1.491744 2.249655 0.000000 19 H 2.265942 2.652971 1.074207 0.000000 20 C 2.275931 3.327447 2.304262 3.356139 0.000000 21 H 3.327451 4.346502 3.309292 4.329404 1.086082 22 C 2.304275 3.309288 1.355213 2.191712 1.491732 23 H 3.356152 4.329399 2.191712 2.693067 2.265935 21 22 23 21 H 0.000000 22 C 2.249663 0.000000 23 H 2.652986 1.074207 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): 1.1516977 0.9654321 0.6169078 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 436.5900191918 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = 0.268433976083E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.75D-05 Max=8.18D-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=5.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-08 Max=8.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.74D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=3.16D-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 -0.032601830 -0.011781811 0.035468176 2 6 -0.032594400 0.011781520 0.035462736 3 6 -0.001539986 0.001479842 0.003024763 4 6 -0.000703843 -0.000152492 -0.002881683 5 6 -0.000703708 0.000152519 -0.002881736 6 6 -0.001539721 -0.001480063 0.003025588 7 1 0.000696920 0.001097930 0.000319137 8 1 0.000696973 -0.001098055 0.000319116 9 1 -0.000045572 -0.000050837 -0.000131565 10 1 -0.000045545 0.000050850 -0.000131572 11 8 0.003506042 0.000857341 -0.001678326 12 8 0.003506320 -0.000857622 -0.001678529 13 6 0.002649008 0.000000335 -0.001320619 14 1 -0.000581621 0.000000174 0.001802183 15 1 -0.001648259 -0.000000033 -0.001820962 16 6 0.034806307 -0.006023508 -0.030634953 17 1 0.000123954 -0.000538419 -0.000713590 18 6 -0.003272456 -0.003113284 -0.004251060 19 1 -0.001186632 0.000492906 0.002154277 20 6 0.034813084 0.006022804 -0.030641165 21 1 0.000124175 0.000538452 -0.000713748 22 6 -0.003272405 0.003114106 -0.004250924 23 1 -0.001186803 -0.000492656 0.002154457 ------------------------------------------------------------------- Cartesian Forces: Max 0.035468176 RMS 0.011722511 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= -0.0004483413 Current lowest Hessian eigenvalue = 0.0001163574 Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009515 at pt 29 Maximum DWI gradient std dev = 0.001928778 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.17421 # 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 -0.097993 -0.753567 -0.787236 2 6 0 -0.097964 0.753603 -0.787205 3 6 0 1.102416 1.468726 -0.238215 4 6 0 2.197540 0.666222 0.397571 5 6 0 2.197494 -0.666368 0.397559 6 6 0 1.102311 -1.468783 -0.238242 7 1 0 -0.438716 -1.206232 -1.734432 8 1 0 -0.438614 1.206302 -1.734418 9 1 0 2.988388 1.263600 0.860806 10 1 0 2.988299 -1.263810 0.860784 11 8 0 1.137231 2.681718 -0.216229 12 8 0 1.137029 -2.681780 -0.216247 13 6 0 -1.076172 0.000038 1.419468 14 1 0 -0.049893 -0.000005 1.814265 15 1 0 -1.742969 0.000099 2.293979 16 6 0 -1.350058 1.135158 0.411825 17 1 0 -1.262683 2.170364 0.734011 18 6 0 -2.587914 0.676299 -0.299917 19 1 0 -3.265334 1.349595 -0.790293 20 6 0 -1.350172 -1.135092 0.411886 21 1 0 -1.262812 -2.170299 0.734056 22 6 0 -2.587973 -0.676168 -0.299886 23 1 0 -3.265448 -1.349426 -0.790239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507170 0.000000 3 C 2.584762 1.501235 0.000000 4 C 2.947718 2.584699 1.499177 0.000000 5 C 2.584686 2.947729 2.482343 1.332589 0.000000 6 C 1.501219 2.584767 2.937509 2.482344 1.499179 7 H 1.103711 2.203248 3.430620 3.873159 3.433139 8 H 2.203240 1.103718 2.163855 3.433129 3.873149 9 H 4.038658 3.535761 2.192444 1.094024 2.136560 10 H 3.535749 4.038669 3.497299 2.136560 1.094024 11 O 3.694998 2.359947 1.213691 2.358650 3.565189 12 O 2.359939 3.695004 4.150708 3.565189 2.358650 13 C 2.528695 2.528667 3.106639 3.493604 3.493606 14 H 2.708870 2.708853 2.774466 2.738948 2.738949 15 H 3.573212 3.573165 4.082290 4.423539 4.423554 16 C 2.563727 1.775105 2.558994 3.578485 3.978796 17 H 3.495722 2.382831 2.651643 3.787978 4.486989 18 C 2.912336 2.538361 3.774955 4.836027 5.018899 19 H 3.802019 3.222956 4.404114 5.632140 5.942859 20 C 1.775220 2.563788 3.635613 3.978843 3.578524 21 H 2.382910 3.495755 4.447709 4.486993 3.787975 22 C 2.538405 2.912365 4.268881 5.018923 4.836033 23 H 3.223015 3.802064 5.227327 5.942892 5.632154 6 7 8 9 10 6 C 0.000000 7 H 2.163859 0.000000 8 H 3.430609 2.412534 0.000000 9 H 3.497301 4.957860 4.299165 0.000000 10 H 2.192447 4.299174 4.957849 2.527410 0.000000 11 O 4.150707 4.461469 2.639136 2.568627 4.489276 12 O 1.213693 2.639148 4.461466 4.489276 2.568625 13 C 3.106643 3.436353 3.436357 4.292941 4.292944 14 H 2.774467 3.768212 3.768214 3.425921 3.425922 15 H 4.082325 4.402773 4.402755 5.102564 5.102589 16 C 3.635548 3.304402 2.332842 4.363507 4.977746 17 H 4.447681 4.263043 2.775184 4.348552 5.466303 18 C 4.268834 3.197000 2.637837 5.726024 6.017092 19 H 5.227269 3.925992 2.983663 6.468582 6.975949 20 C 2.559041 2.332916 3.304495 4.977786 4.363531 21 H 2.651659 2.775247 4.263109 5.466299 4.348531 22 C 3.774949 2.637839 3.197080 6.017118 5.726019 23 H 4.404119 2.983692 3.926093 6.975982 6.468582 11 12 13 14 15 11 O 0.000000 12 O 5.363498 0.000000 13 C 3.842664 3.842651 0.000000 14 H 3.567045 3.567026 1.099597 0.000000 15 H 4.667738 4.667772 1.099721 1.759725 0.000000 16 C 2.995481 4.598814 1.542353 2.223929 2.232765 17 H 2.631354 5.495899 2.283627 2.710777 2.715553 18 C 4.231479 5.015864 2.387253 3.371750 2.810601 19 H 4.635372 5.996858 3.390689 4.352493 3.694789 20 C 4.598884 2.995490 1.542341 2.223918 2.232761 21 H 5.495936 2.631335 2.283634 2.710756 2.715609 22 C 5.015929 4.231443 2.387253 3.371747 2.810606 23 H 5.996932 4.635346 3.390691 4.352490 3.694802 16 17 18 19 20 16 C 0.000000 17 H 1.087700 0.000000 18 C 1.499806 2.248884 0.000000 19 H 2.271421 2.647221 1.073636 0.000000 20 C 2.270250 3.322267 2.306470 3.359575 0.000000 21 H 3.322272 4.340663 3.305770 4.327052 1.087694 22 C 2.306484 3.305765 1.352467 2.191582 1.499794 23 H 3.359589 4.327047 2.191582 2.699021 2.271415 21 22 23 21 H 0.000000 22 C 2.248892 0.000000 23 H 2.647236 1.073636 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): 1.1543941 0.9687968 0.6174114 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 436.9615888622 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.591062215153E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=2.36D-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 -0.029978779 -0.010441172 0.033661559 2 6 -0.029969436 0.010439797 0.033654053 3 6 -0.001914374 0.001499225 0.003699719 4 6 -0.000676331 -0.000161631 -0.003140672 5 6 -0.000676196 0.000161636 -0.003140816 6 6 -0.001914186 -0.001499559 0.003700804 7 1 0.000496785 0.001072221 0.000523948 8 1 0.000496873 -0.001072405 0.000523802 9 1 -0.000028180 -0.000058005 -0.000175323 10 1 -0.000028151 0.000058015 -0.000175337 11 8 0.003812859 0.000896377 -0.002045343 12 8 0.003813267 -0.000896814 -0.002045591 13 6 0.002756862 0.000000371 -0.002486704 14 1 -0.000649153 0.000000223 0.001777898 15 1 -0.001718127 -0.000000139 -0.001985231 16 6 0.031439675 -0.005306343 -0.028918309 17 1 0.000172544 -0.000503633 -0.000776492 18 6 -0.002384427 -0.002294722 -0.003689832 19 1 -0.001144581 0.000476349 0.002215651 20 6 0.031449023 0.005306879 -0.028927076 21 1 0.000172821 0.000503770 -0.000776729 22 6 -0.002384082 0.002295668 -0.003689832 23 1 -0.001144704 -0.000476107 0.002215851 ------------------------------------------------------------------- Cartesian Forces: Max 0.033661559 RMS 0.010886695 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 = 0.000009845 at pt 29 Maximum DWI gradient std dev = 0.001795837 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.48482 # 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 -0.113290 -0.758820 -0.769695 2 6 0 -0.113255 0.758854 -0.769668 3 6 0 1.101296 1.469542 -0.236043 4 6 0 2.197183 0.666134 0.395815 5 6 0 2.197137 -0.666280 0.395803 6 6 0 1.101191 -1.469600 -0.236069 7 1 0 -0.436172 -1.199677 -1.730986 8 1 0 -0.436069 1.199746 -1.730973 9 1 0 2.988302 1.263204 0.859482 10 1 0 2.988213 -1.263414 0.859460 11 8 0 1.138839 2.682097 -0.217134 12 8 0 1.138637 -2.682159 -0.217152 13 6 0 -1.074718 0.000038 1.417826 14 1 0 -0.054104 -0.000003 1.825517 15 1 0 -1.754258 0.000097 2.281048 16 6 0 -1.334120 1.132533 0.396859 17 1 0 -1.261498 2.167511 0.728993 18 6 0 -2.588991 0.675200 -0.301754 19 1 0 -3.272695 1.352712 -0.776105 20 6 0 -1.334228 -1.132466 0.396915 21 1 0 -1.261626 -2.167444 0.729037 22 6 0 -2.589049 -0.675069 -0.301723 23 1 0 -3.272810 -1.352542 -0.776050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517674 0.000000 3 C 2.593376 1.504981 0.000000 4 C 2.954182 2.589416 1.498558 0.000000 5 C 2.589405 2.954191 2.482303 1.332414 0.000000 6 C 1.504968 2.593379 2.939141 2.482304 1.498560 7 H 1.105752 2.205505 3.423944 3.865112 3.426669 8 H 2.205498 1.105758 2.161273 3.426659 3.865101 9 H 4.045080 3.539514 2.191698 1.094234 2.136317 10 H 3.539503 4.045088 3.497088 2.136317 1.094234 11 O 3.703114 2.360486 1.213284 2.357945 3.564732 12 O 2.360478 3.703117 4.151911 3.564732 2.357945 13 C 2.507081 2.507059 3.103185 3.491923 3.491926 14 H 2.704520 2.704505 2.782901 2.748832 2.748834 15 H 3.546232 3.546191 4.080343 4.428497 4.428512 16 C 2.535447 1.729431 2.538778 3.561970 3.963017 17 H 3.482508 2.355581 2.645988 3.785184 4.483698 18 C 2.899047 2.520953 3.775382 4.836749 5.019280 19 H 3.800059 3.214773 4.408754 5.635987 5.947164 20 C 1.729532 2.535504 3.619787 3.963058 3.562004 21 H 2.355652 3.482541 4.443247 4.483699 3.785178 22 C 2.520991 2.899080 4.268761 5.019303 4.836755 23 H 3.214827 3.800108 5.233409 5.947196 5.636001 6 7 8 9 10 6 C 0.000000 7 H 2.161277 0.000000 8 H 3.423932 2.399423 0.000000 9 H 3.497090 4.950083 4.294276 0.000000 10 H 2.191700 4.294285 4.950072 2.526618 0.000000 11 O 4.151910 4.454276 2.639964 2.567659 4.488462 12 O 1.213285 2.639975 4.454272 4.488462 2.567657 13 C 3.103190 3.429588 3.429593 4.291325 4.291328 14 H 2.782904 3.772784 3.772786 3.432950 3.432953 15 H 4.080377 4.390128 4.390113 5.109614 5.109638 16 C 3.619728 3.282261 2.310559 4.349072 4.963580 17 H 4.443222 4.250955 2.769357 4.346907 5.463361 18 C 4.268714 3.192569 2.636833 5.727164 6.017628 19 H 5.233351 3.933491 2.996934 6.471726 6.979839 20 C 2.538818 2.310624 3.282348 4.963615 4.349091 21 H 2.646001 2.769415 4.251019 5.463355 4.346885 22 C 3.775376 2.636833 3.192649 6.017653 5.727159 23 H 4.408760 2.996963 3.933592 6.979872 6.471726 11 12 13 14 15 11 O 0.000000 12 O 5.364256 0.000000 13 C 3.842703 3.842691 0.000000 14 H 3.576199 3.576183 1.099029 0.000000 15 H 4.669480 4.669511 1.098602 1.760123 0.000000 16 C 2.982224 4.587310 1.546676 2.227587 2.238100 17 H 2.630889 5.493190 2.281954 2.712616 2.710972 18 C 4.234561 5.017392 2.388686 3.377400 2.797036 19 H 4.641265 6.004370 3.387353 4.354033 3.671703 20 C 4.587375 2.982228 1.546665 2.227576 2.238098 21 H 5.493225 2.630867 2.281961 2.712596 2.711026 22 C 5.017456 4.234525 2.388686 3.377397 2.797040 23 H 6.004443 4.641240 3.387355 4.354030 3.671713 16 17 18 19 20 16 C 0.000000 17 H 1.089388 0.000000 18 C 1.507287 2.247592 0.000000 19 H 2.276488 2.640858 1.073072 0.000000 20 C 2.264999 3.317441 2.308728 3.362995 0.000000 21 H 3.317446 4.334955 3.302280 4.324506 1.089383 22 C 2.308742 3.302276 1.350269 2.191872 1.507277 23 H 3.363009 4.324500 2.191872 2.705254 2.276483 21 22 23 21 H 0.000000 22 C 2.247600 0.000000 23 H 2.640873 1.073072 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): 1.1571600 0.9722163 0.6178706 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 437.3537807389 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.136947490398E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=8.12D-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 -0.025682157 -0.008817948 0.030126422 2 6 -0.025671548 0.008815520 0.030117323 3 6 -0.002203859 0.001484243 0.004243210 4 6 -0.000636261 -0.000161045 -0.003291554 5 6 -0.000636140 0.000161032 -0.003291802 6 6 -0.002203816 -0.001484712 0.004244594 7 1 0.000332830 0.001000574 0.000644962 8 1 0.000332966 -0.001000845 0.000644683 9 1 0.000001762 -0.000063709 -0.000234405 10 1 0.000001794 0.000063714 -0.000234431 11 8 0.004040140 0.000954618 -0.002378795 12 8 0.004040720 -0.000955252 -0.002379112 13 6 0.002560697 0.000000411 -0.003429776 14 1 -0.000699508 0.000000272 0.001663812 15 1 -0.001707166 -0.000000270 -0.002050090 16 6 0.026541517 -0.004136287 -0.025526320 17 1 0.000179702 -0.000418449 -0.000777133 18 6 -0.001603109 -0.001612071 -0.003077820 19 1 -0.001059570 0.000433233 0.002189350 20 6 0.026552921 0.004138126 -0.025537170 21 1 0.000180033 0.000418692 -0.000777451 22 6 -0.001602336 0.001613169 -0.003078056 23 1 -0.001059615 -0.000433016 0.002189557 ------------------------------------------------------------------- Cartesian Forces: Max 0.030126422 RMS 0.009501840 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 = 0.000010715 at pt 19 Maximum DWI gradient std dev = 0.001992538 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.79542 # 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 -0.128127 -0.763898 -0.751750 2 6 0 -0.128085 0.763931 -0.751729 3 6 0 1.099828 1.470495 -0.233172 4 6 0 2.196795 0.666034 0.393679 5 6 0 2.196749 -0.666180 0.393667 6 6 0 1.099723 -1.470554 -0.233198 7 1 0 -0.434207 -1.192643 -1.726332 8 1 0 -0.434104 1.192709 -1.726322 9 1 0 2.988497 1.262694 0.857391 10 1 0 2.988409 -1.262903 0.857369 11 8 0 1.140838 2.682584 -0.218358 12 8 0 1.140636 -2.682647 -0.218376 13 6 0 -1.073245 0.000039 1.415367 14 1 0 -0.059343 -0.000001 1.837624 15 1 0 -1.767261 0.000095 2.265779 16 6 0 -1.318872 1.130309 0.381843 17 1 0 -1.260228 2.164958 0.723313 18 6 0 -2.589807 0.674308 -0.303514 19 1 0 -3.280666 1.356007 -0.759930 20 6 0 -1.318972 -1.130240 0.381891 21 1 0 -1.260353 -2.164889 0.723353 22 6 0 -2.589865 -0.674176 -0.303483 23 1 0 -3.280781 -1.355835 -0.759873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527829 0.000000 3 C 2.601790 1.508611 0.000000 4 C 2.960063 2.593572 1.497811 0.000000 5 C 2.593564 2.960068 2.482246 1.332214 0.000000 6 C 1.508600 2.601790 2.941049 2.482247 1.497812 7 H 1.107844 2.207202 3.416884 3.856333 3.419575 8 H 2.207198 1.107849 2.158613 3.419565 3.856321 9 H 4.050895 3.542756 2.190794 1.094451 2.135991 10 H 3.542748 4.050900 3.496782 2.135991 1.094451 11 O 3.711202 2.361331 1.212873 2.357141 3.564231 12 O 2.361322 3.711202 4.153369 3.564232 2.357140 13 C 2.484601 2.484585 3.098737 3.490066 3.490069 14 H 2.700578 2.700568 2.791816 2.760206 2.760209 15 H 3.517943 3.517911 4.077626 4.434182 4.434196 16 C 2.508172 1.684397 2.518746 3.546210 3.948050 17 H 3.469245 2.328170 2.639509 3.782386 4.480480 18 C 2.886039 2.503798 3.775219 4.837118 5.019371 19 H 3.799022 3.207708 4.413538 5.639988 5.951647 20 C 1.684477 2.508225 3.604542 3.948083 3.546235 21 H 2.328227 3.469277 4.438628 4.480478 3.782377 22 C 2.503827 2.886076 4.268302 5.019394 4.837123 23 H 3.207754 3.799074 5.239780 5.951679 5.640001 6 7 8 9 10 6 C 0.000000 7 H 2.158617 0.000000 8 H 3.416872 2.385352 0.000000 9 H 3.496783 4.941579 4.288901 0.000000 10 H 2.190796 4.288910 4.941567 2.525597 0.000000 11 O 4.153368 4.446587 2.640857 2.566549 4.487492 12 O 1.212874 2.640867 4.446582 4.487491 2.566547 13 C 3.098742 3.420692 3.420698 4.289917 4.289921 14 H 2.791820 3.776864 3.776865 3.441596 3.441600 15 H 4.077657 4.374541 4.374530 5.118100 5.118122 16 C 3.604492 3.259316 2.287153 4.335562 4.950379 17 H 4.438607 4.237517 2.761967 4.345541 5.460689 18 C 4.268256 3.186931 2.634423 5.728122 6.018050 19 H 5.239724 3.941050 3.010565 6.475094 6.983956 20 C 2.518777 2.287206 3.259394 4.950407 4.335575 21 H 2.639517 2.762017 4.237577 5.460679 4.345516 22 C 3.775212 2.634420 3.187011 6.018075 5.728117 23 H 4.413543 3.010591 3.941151 6.983988 6.475094 11 12 13 14 15 11 O 0.000000 12 O 5.365231 0.000000 13 C 3.842821 3.842810 0.000000 14 H 3.586608 3.586596 1.098316 0.000000 15 H 4.671587 4.671615 1.097660 1.760767 0.000000 16 C 2.969844 4.576906 1.551133 2.232333 2.242242 17 H 2.630551 5.490920 2.280521 2.714933 2.706089 18 C 4.237705 5.019223 2.389383 3.382664 2.780722 19 H 4.647882 6.012646 3.382790 4.354649 3.644696 20 C 4.576964 2.969842 1.551123 2.232322 2.242243 21 H 5.490950 2.630527 2.280527 2.714915 2.706139 22 C 5.019286 4.237669 2.389382 3.382661 2.780725 23 H 6.012719 4.647857 3.382791 4.354646 3.644703 16 17 18 19 20 16 C 0.000000 17 H 1.091119 0.000000 18 C 1.514242 2.245928 0.000000 19 H 2.281057 2.633739 1.072527 0.000000 20 C 2.260549 3.313359 2.311103 3.366515 0.000000 21 H 3.313364 4.329847 3.298931 4.321863 1.091114 22 C 2.311117 3.298928 1.348483 2.192530 1.514233 23 H 3.366529 4.321858 2.192530 2.711842 2.281055 21 22 23 21 H 0.000000 22 C 2.245935 0.000000 23 H 2.633754 1.072528 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): 1.1599495 0.9756533 0.6182449 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 437.7613021193 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.202439068347E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.52D-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=4.30D-04 Max=4.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=7.73D-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=2.27D-09 Max=2.74D-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 -0.019648701 -0.006859436 0.024686537 2 6 -0.019638243 0.006856261 0.024677074 3 6 -0.002324912 0.001456054 0.004580649 4 6 -0.000562963 -0.000148017 -0.003291385 5 6 -0.000562873 0.000147984 -0.003291735 6 6 -0.002325036 -0.001456688 0.004582341 7 1 0.000224908 0.000876619 0.000662568 8 1 0.000225077 -0.000876995 0.000662189 9 1 0.000048413 -0.000068484 -0.000308386 10 1 0.000048448 0.000068482 -0.000308430 11 8 0.004171849 0.001045054 -0.002647143 12 8 0.004172637 -0.001045933 -0.002647541 13 6 0.001964043 0.000000466 -0.003996197 14 1 -0.000725125 0.000000310 0.001445330 15 1 -0.001593230 -0.000000409 -0.001976499 16 6 0.020036767 -0.002537515 -0.020348530 17 1 0.000138352 -0.000284239 -0.000702709 18 6 -0.000990559 -0.001030490 -0.002403959 19 1 -0.000928643 0.000356323 0.002046717 20 6 0.020048901 0.002540460 -0.020360171 21 1 0.000138716 0.000284567 -0.000703089 22 6 -0.000989249 0.001031776 -0.002404539 23 1 -0.000928577 -0.000356149 0.002046908 ------------------------------------------------------------------- Cartesian Forces: Max 0.024686537 RMS 0.007535708 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 = 0.002726668 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 3.10597 # 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 -0.142064 -0.768834 -0.733267 2 6 0 -0.142014 0.768864 -0.733254 3 6 0 1.097877 1.471752 -0.229160 4 6 0 2.196372 0.665918 0.390907 5 6 0 2.196326 -0.666064 0.390894 6 6 0 1.097771 -1.471811 -0.229184 7 1 0 -0.432323 -1.184844 -1.720526 8 1 0 -0.432218 1.184906 -1.720520 9 1 0 2.989377 1.261960 0.853733 10 1 0 2.989289 -1.262170 0.853710 11 8 0 1.143572 2.683322 -0.220143 12 8 0 1.143371 -2.683385 -0.220161 13 6 0 -1.072036 0.000039 1.411797 14 1 0 -0.066321 0.000002 1.850978 15 1 0 -1.782963 0.000090 2.247234 16 6 0 -1.304750 1.128850 0.366972 17 1 0 -1.259247 2.163129 0.716929 18 6 0 -2.590467 0.673585 -0.305238 19 1 0 -3.289872 1.359513 -0.740652 20 6 0 -1.304841 -1.128779 0.367010 21 1 0 -1.259368 -2.163057 0.716966 22 6 0 -2.590524 -0.673451 -0.305208 23 1 0 -3.289985 -1.359341 -0.740593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537698 0.000000 3 C 2.609943 1.511784 0.000000 4 C 2.964888 2.596610 1.496845 0.000000 5 C 2.596607 2.964888 2.482200 1.331983 0.000000 6 C 1.511776 2.609939 2.943564 2.482202 1.496846 7 H 1.109953 2.208158 3.409280 3.846233 3.411309 8 H 2.208158 1.109957 2.155835 3.411299 3.846220 9 H 4.055689 3.545036 2.189622 1.094683 2.135516 10 H 3.545031 4.055688 3.496338 2.135516 1.094682 11 O 3.719347 2.362449 1.212465 2.356202 3.563713 12 O 2.362441 3.719342 4.155397 3.563713 2.356202 13 C 2.461161 2.461154 3.093089 3.488282 3.488285 14 H 2.697252 2.697246 2.801496 2.773993 2.773998 15 H 3.488149 3.488128 4.074010 4.441215 4.441228 16 C 2.482654 1.640745 2.499114 3.531677 3.934441 17 H 3.456527 2.301134 2.632322 3.780111 4.477904 18 C 2.873754 2.487408 3.774485 4.837200 5.019228 19 H 3.799818 3.202801 4.418887 5.644500 5.956654 20 C 1.640799 2.482699 3.590436 3.934463 3.531691 21 H 2.301174 3.456555 4.434365 4.477896 3.780096 22 C 2.487426 2.873795 4.267549 5.019249 4.837204 23 H 3.202837 3.799873 5.246902 5.956684 5.644512 6 7 8 9 10 6 C 0.000000 7 H 2.155839 0.000000 8 H 3.409267 2.369751 0.000000 9 H 3.496339 4.931703 4.282525 0.000000 10 H 2.189622 4.282534 4.931688 2.524130 0.000000 11 O 4.155396 4.438165 2.641874 2.565243 4.486283 12 O 1.212465 2.641881 4.438157 4.486283 2.565241 13 C 3.093094 3.409491 3.409500 4.289401 4.289405 14 H 2.801503 3.780670 3.780672 3.453162 3.453169 15 H 4.074036 4.355619 4.355614 5.129268 5.129288 16 C 3.590397 3.236041 2.263201 4.323677 4.938893 17 H 4.434350 4.223022 2.753553 4.345299 5.459070 18 C 4.267506 3.180312 2.631067 5.729228 6.018636 19 H 5.246848 3.949619 3.026023 6.479239 6.988782 20 C 2.499132 2.263236 3.236108 4.938910 4.323681 21 H 2.632323 2.753592 4.223076 5.459054 4.345271 22 C 3.774477 2.631060 3.180391 6.018659 5.729222 23 H 4.418891 3.026045 3.949720 6.988811 6.479238 11 12 13 14 15 11 O 0.000000 12 O 5.366708 0.000000 13 C 3.843457 3.843447 0.000000 14 H 3.599110 3.599103 1.097426 0.000000 15 H 4.674644 4.674667 1.096983 1.761783 0.000000 16 C 2.958948 4.568497 1.555644 2.238365 2.244587 17 H 2.631016 5.489938 2.279660 2.718135 2.700898 18 C 4.241384 5.021756 2.389039 3.387373 2.760574 19 H 4.656053 6.022423 3.376389 4.353860 3.611961 20 C 4.568543 2.958938 1.555637 2.238356 2.244590 21 H 5.489962 2.630989 2.279664 2.718118 2.700940 22 C 5.021816 4.241349 2.389038 3.387370 2.760575 23 H 6.022493 4.656028 3.376388 4.353857 3.611963 16 17 18 19 20 16 C 0.000000 17 H 1.092828 0.000000 18 C 1.520592 2.244040 0.000000 19 H 2.284895 2.625601 1.072031 0.000000 20 C 2.257629 3.310767 2.313713 3.370291 0.000000 21 H 3.310771 4.326186 3.295946 4.319270 1.092825 22 C 2.313727 3.295945 1.347036 2.193546 1.520586 23 H 3.370305 4.319267 2.193546 2.718854 2.284895 21 22 23 21 H 0.000000 22 C 2.244045 0.000000 23 H 2.625614 1.072031 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): 1.1626666 0.9790040 0.6184333 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 438.1709968141 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.251195135448E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=6.92D-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=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=3.25D-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 -0.011948235 -0.004504844 0.017212222 2 6 -0.011940427 0.004501668 0.017204672 3 6 -0.002138438 0.001432948 0.004565728 4 6 -0.000404842 -0.000116400 -0.003055087 5 6 -0.000404794 0.000116328 -0.003055473 6 6 -0.002138667 -0.001433772 0.004567636 7 1 0.000189112 0.000685577 0.000562480 8 1 0.000189259 -0.000686038 0.000562099 9 1 0.000117965 -0.000072633 -0.000393774 10 1 0.000118004 0.000072625 -0.000393832 11 8 0.004167372 0.001180778 -0.002789940 12 8 0.004168392 -0.001181953 -0.002790403 13 6 0.000803329 0.000000535 -0.003947419 14 1 -0.000712584 0.000000324 0.001093330 15 1 -0.001332763 -0.000000507 -0.001697757 16 6 0.011960572 -0.000645057 -0.013372177 17 1 0.000043902 -0.000112748 -0.000538449 18 6 -0.000639659 -0.000514330 -0.001635290 19 1 -0.000737546 0.000229053 0.001729286 20 6 0.011970943 0.000648457 -0.013382124 21 1 0.000044247 0.000113093 -0.000538831 22 6 -0.000637802 0.000515829 -0.001636310 23 1 -0.000737341 -0.000228932 0.001729412 ------------------------------------------------------------------- Cartesian Forces: Max 0.017212222 RMS 0.005006377 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 = 0.000012614 at pt 19 Maximum DWI gradient std dev = 0.004888181 at pt 49 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31032 NET REACTION COORDINATE UP TO THIS POINT = 3.41629 # 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 -0.153625 -0.773483 -0.714108 2 6 0 -0.153567 0.773509 -0.714104 3 6 0 1.095231 1.473881 -0.222759 4 6 0 2.196056 0.665788 0.386794 5 6 0 2.196010 -0.665935 0.386781 6 6 0 1.095125 -1.473941 -0.222780 7 1 0 -0.429022 -1.175793 -1.713519 8 1 0 -0.428915 1.175847 -1.713518 9 1 0 2.992513 1.260636 0.845861 10 1 0 2.992425 -1.260847 0.845837 11 8 0 1.148179 2.684815 -0.223252 12 8 0 1.147979 -2.684879 -0.223271 13 6 0 -1.072394 0.000040 1.406456 14 1 0 -0.077089 0.000008 1.866115 15 1 0 -1.803788 0.000082 2.223771 16 6 0 -1.293434 1.129081 0.352978 17 1 0 -1.259764 2.163046 0.709882 18 6 0 -2.591387 0.673059 -0.306907 19 1 0 -3.301987 1.363025 -0.716160 20 6 0 -1.293512 -1.129005 0.353004 21 1 0 -1.259880 -2.162968 0.709913 22 6 0 -2.591440 -0.672923 -0.306879 23 1 0 -3.302096 -1.362850 -0.716100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546992 0.000000 3 C 2.617577 1.513749 0.000000 4 C 2.967236 2.596980 1.495454 0.000000 5 C 2.596980 2.967230 2.482350 1.331723 0.000000 6 C 1.513744 2.617568 2.947821 2.482352 1.495455 7 H 1.111989 2.207823 3.400954 3.833246 3.400296 8 H 2.207826 1.111990 2.152721 3.400286 3.833230 9 H 4.058242 3.545222 2.187944 1.094957 2.134677 10 H 3.545220 4.058237 3.495708 2.134677 1.094957 11 O 3.727661 2.364015 1.212091 2.355137 3.563371 12 O 2.364007 3.727651 4.159094 3.563372 2.355137 13 C 2.437061 2.437062 3.086283 3.487936 3.487940 14 H 2.694754 2.694751 2.812478 2.792641 2.792649 15 H 3.457250 3.457244 4.069632 4.451562 4.451572 16 C 2.461217 1.601372 2.481145 3.520274 3.924213 17 H 3.445939 2.276450 2.625027 3.780060 4.477711 18 C 2.863735 2.473634 3.773533 4.837446 5.019290 19 H 3.804846 3.203137 4.426202 5.650763 5.963315 20 C 1.601395 2.461250 3.579470 3.924221 3.520275 21 H 2.276468 3.445961 4.432053 4.477696 3.780039 22 C 2.473640 2.863778 4.267012 5.019308 4.837447 23 H 3.203160 3.804901 5.256131 5.963340 5.650771 6 7 8 9 10 6 C 0.000000 7 H 2.152724 0.000000 8 H 3.400938 2.351641 0.000000 9 H 3.495710 4.918691 4.273615 0.000000 10 H 2.187944 4.273622 4.918674 2.521483 0.000000 11 O 4.159094 4.428629 2.642934 2.563758 4.484690 12 O 1.212091 2.642936 4.428616 4.484690 2.563756 13 C 3.086288 3.395696 3.395707 4.292649 4.292655 14 H 2.812489 3.784197 3.784198 3.471680 3.471691 15 H 4.069651 4.333003 4.333007 5.147051 5.147068 16 C 3.579447 3.214042 2.240532 4.316200 4.931861 17 H 4.432046 4.208426 2.745494 4.349102 5.461011 18 C 4.266973 3.173741 2.628238 5.731846 6.020612 19 H 5.256082 3.961597 3.047015 6.486226 6.996011 20 C 2.481148 2.240547 3.214092 4.931866 4.316193 21 H 2.625019 2.745516 4.208469 5.460988 4.349068 22 C 3.773522 2.628225 3.173815 6.020631 5.731838 23 H 4.426202 3.047029 3.961691 6.996035 6.486221 11 12 13 14 15 11 O 0.000000 12 O 5.369694 0.000000 13 C 3.846415 3.846408 0.000000 14 H 3.615927 3.615929 1.096320 0.000000 15 H 4.680793 4.680808 1.096787 1.763351 0.000000 16 C 2.951918 4.564960 1.559939 2.245860 2.243874 17 H 2.634610 5.492757 2.280113 2.722927 2.695596 18 C 4.247177 5.026490 2.386609 3.390681 2.734510 19 H 4.668411 6.035782 3.366646 4.350394 3.570071 20 C 4.564991 2.951900 1.559935 2.245853 2.243878 21 H 5.492772 2.634578 2.280116 2.722914 2.695624 22 C 5.026544 4.247142 2.386608 3.390679 2.734506 23 H 6.035846 4.668384 3.366643 4.350389 3.570064 16 17 18 19 20 16 C 0.000000 17 H 1.094348 0.000000 18 C 1.525807 2.242129 0.000000 19 H 2.287372 2.616162 1.071678 0.000000 20 C 2.258086 3.311510 2.316764 3.374507 0.000000 21 H 3.311513 4.326014 3.293916 4.317003 1.094347 22 C 2.316776 3.293916 1.345982 2.194874 1.525803 23 H 3.374519 4.317000 2.194874 2.725875 2.287374 21 22 23 21 H 0.000000 22 C 2.242132 0.000000 23 H 2.616171 1.071678 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): 1.1649519 0.9817525 0.6180663 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 438.5254048676 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.279774532700E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=6.31D-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 -0.003533134 -0.001871798 0.008180898 2 6 -0.003531000 0.001869897 0.008178155 3 6 -0.001355863 0.001414389 0.003816096 4 6 -0.000015807 -0.000051748 -0.002385043 5 6 -0.000015735 0.000051577 -0.002385239 6 6 -0.001355903 -0.001415394 0.003817820 7 1 0.000222369 0.000403328 0.000352609 8 1 0.000222370 -0.000403734 0.000352417 9 1 0.000210698 -0.000074550 -0.000467181 10 1 0.000210745 0.000074543 -0.000467229 11 8 0.003896428 0.001322528 -0.002642743 12 8 0.003897646 -0.001323975 -0.002643162 13 6 -0.001142218 0.000000583 -0.002786875 14 1 -0.000632408 0.000000264 0.000565499 15 1 -0.000844803 -0.000000426 -0.001095608 16 6 0.003161820 0.000958708 -0.005277110 17 1 -0.000090809 0.000043275 -0.000277360 18 6 -0.000748821 -0.000056004 -0.000752339 19 1 -0.000442759 0.000024190 0.001114851 20 6 0.003166963 -0.000956140 -0.005281893 21 1 -0.000090602 -0.000043028 -0.000277607 22 6 -0.000746737 0.000057635 -0.000753768 23 1 -0.000442438 -0.000024119 0.001114813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008180898 RMS 0.002276669 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 = 0.000010554 at pt 33 Maximum DWI gradient std dev = 0.013116561 at pt 37 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30818 NET REACTION COORDINATE UP TO THIS POINT = 3.72447 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157220 -0.776527 -0.696891 2 6 0 -0.157162 0.776549 -0.696890 3 6 0 1.093227 1.478486 -0.212387 4 6 0 2.197698 0.665737 0.380253 5 6 0 2.197653 -0.665884 0.380241 6 6 0 1.093122 -1.478550 -0.212404 7 1 0 -0.420410 -1.167126 -1.705660 8 1 0 -0.420308 1.167171 -1.705662 9 1 0 3.004098 1.257859 0.826286 10 1 0 3.004013 -1.258069 0.826262 11 8 0 1.158158 2.688642 -0.229697 12 8 0 1.157962 -2.688711 -0.229716 13 6 0 -1.081152 0.000042 1.400536 14 1 0 -0.096164 0.000015 1.879683 15 1 0 -1.831465 0.000072 2.200915 16 6 0 -1.292409 1.132125 0.344506 17 1 0 -1.266107 2.165957 0.704455 18 6 0 -2.595221 0.672946 -0.308130 19 1 0 -3.318281 1.364329 -0.691961 20 6 0 -1.292477 -1.132043 0.344524 21 1 0 -1.266219 -2.165872 0.704481 22 6 0 -2.595269 -0.672805 -0.308108 23 1 0 -3.318378 -1.364151 -0.691909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553076 0.000000 3 C 2.623632 1.513582 0.000000 4 C 2.964120 2.591888 1.493868 0.000000 5 C 2.591888 2.964115 2.483805 1.331621 0.000000 6 C 1.513579 2.623625 2.957036 2.483807 1.493868 7 H 1.113307 2.205627 3.394146 3.816401 3.384742 8 H 2.205628 1.113307 2.148854 3.384736 3.816386 9 H 4.056196 3.541933 2.186080 1.095369 2.133096 10 H 3.541930 4.056191 3.495515 2.133095 1.095369 11 O 3.735758 2.367369 1.212021 2.354746 3.564466 12 O 2.367362 3.735750 4.167736 3.564468 2.354747 13 C 2.419898 2.419900 3.084678 3.497855 3.497860 14 H 2.691742 2.691738 2.824408 2.820156 2.820167 15 H 3.435619 3.435620 4.069835 4.471250 4.471257 16 C 2.452777 1.581053 2.474137 3.521313 3.926150 17 H 3.442617 2.263622 2.622913 3.788630 4.485763 18 C 2.862858 2.471033 3.776600 4.842107 5.023740 19 H 3.817799 3.215305 4.438967 5.662482 5.974689 20 C 1.581058 2.452795 3.580027 3.926145 3.521305 21 H 2.263626 3.442628 4.437226 4.485739 3.788602 22 C 2.471030 2.862891 4.271090 5.023750 4.842104 23 H 3.215314 3.817841 5.269989 5.974703 5.662480 6 7 8 9 10 6 C 0.000000 7 H 2.148855 0.000000 8 H 3.394131 2.334297 0.000000 9 H 3.495517 4.900873 4.259758 0.000000 10 H 2.186078 4.259762 4.900857 2.515929 0.000000 11 O 4.167735 4.420101 2.642897 2.563149 4.483164 12 O 1.212021 2.642894 4.420088 4.483166 2.563148 13 C 3.084685 3.383388 3.383396 4.312903 4.312912 14 H 2.824426 3.784447 3.784444 3.507626 3.507644 15 H 4.069846 4.314483 4.314491 5.182113 5.182127 16 C 3.580019 3.201581 2.228224 4.325262 4.940077 17 H 4.437231 4.199203 2.742557 4.367394 5.474734 18 C 4.271063 3.173131 2.632034 5.742943 6.030513 19 H 5.269954 3.979134 3.076477 6.502990 7.010946 20 C 2.474130 2.228225 3.201613 4.940069 4.325249 21 H 2.622896 2.742566 4.199230 5.474703 4.367358 22 C 3.776587 2.632017 3.173188 6.030524 5.742933 23 H 4.438958 3.076480 3.979208 7.010960 6.502978 11 12 13 14 15 11 O 0.000000 12 O 5.377353 0.000000 13 C 3.860148 3.860148 0.000000 14 H 3.640264 3.640281 1.095346 0.000000 15 H 4.698311 4.698318 1.097076 1.764783 0.000000 16 C 2.959347 4.575242 1.562511 2.251542 2.240174 17 H 2.650076 5.506050 2.282526 2.727862 2.692597 18 C 4.261108 5.039174 2.380073 3.388901 2.707655 19 H 4.691056 6.056199 3.353292 4.342434 3.527116 20 C 4.575257 2.959327 1.562509 2.251540 2.240174 21 H 5.506052 2.650045 2.282526 2.727855 2.692607 22 C 5.039215 4.261075 2.380070 3.388899 2.707648 23 H 6.056249 4.691023 3.353286 4.342430 3.527102 16 17 18 19 20 16 C 0.000000 17 H 1.095017 0.000000 18 C 1.527776 2.240749 0.000000 19 H 2.287430 2.608449 1.071518 0.000000 20 C 2.264168 3.317687 2.319717 3.377877 0.000000 21 H 3.317688 4.331829 3.294013 4.315475 1.095017 22 C 2.319724 3.294013 1.345751 2.195451 1.527774 23 H 3.377884 4.315474 2.195452 2.728480 2.287432 21 22 23 21 H 0.000000 22 C 2.240750 0.000000 23 H 2.608452 1.071518 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): 1.1650939 0.9805075 0.6156744 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 438.4953531053 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000531 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) = -0.291590608914E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 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 0.000354455 -0.000321271 0.002364810 2 6 0.000353347 0.000320925 0.002365051 3 6 0.000055835 0.001159625 0.001831081 4 6 0.000746472 0.000047473 -0.001253220 5 6 0.000746737 -0.000047823 -0.001252941 6 6 0.000056315 -0.001160532 0.001831770 7 1 0.000171985 0.000115506 0.000173503 8 1 0.000171845 -0.000115618 0.000173519 9 1 0.000196025 -0.000070466 -0.000396365 10 1 0.000196068 0.000070481 -0.000396339 11 8 0.003041536 0.000900361 -0.001879024 12 8 0.003042702 -0.000901512 -0.001879148 13 6 -0.002746471 0.000000449 -0.000444394 14 1 -0.000429891 0.000000094 0.000115560 15 1 -0.000325029 -0.000000081 -0.000301388 16 6 -0.001296288 0.000589800 -0.000481682 17 1 -0.000150127 0.000037913 -0.000047778 18 6 -0.001253431 0.000110488 -0.000267768 19 1 -0.000117168 -0.000104657 0.000272017 20 6 -0.001295615 -0.000588823 -0.000482192 21 1 -0.000150126 -0.000037814 -0.000047818 22 6 -0.001252192 -0.000109196 -0.000269024 23 1 -0.000116983 0.000104677 0.000271769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042702 RMS 0.001001882 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 = 0.000002184 at pt 32 Maximum DWI gradient std dev = 0.029014507 at pt 35 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29439 NET REACTION COORDINATE UP TO THIS POINT = 4.01886 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156270 -0.777684 -0.684002 2 6 0 -0.156216 0.777704 -0.684001 3 6 0 1.095186 1.482583 -0.205084 4 6 0 2.203676 0.665791 0.373714 5 6 0 2.203632 -0.665941 0.373704 6 6 0 1.095085 -1.482651 -0.205099 7 1 0 -0.413289 -1.162962 -1.696962 8 1 0 -0.413194 1.163002 -1.696964 9 1 0 3.019938 1.255732 0.804950 10 1 0 3.019856 -1.255941 0.804929 11 8 0 1.171027 2.691923 -0.237340 12 8 0 1.170836 -2.691997 -0.237360 13 6 0 -1.098640 0.000044 1.400916 14 1 0 -0.118399 0.000019 1.889129 15 1 0 -1.857162 0.000071 2.193403 16 6 0 -1.300545 1.133579 0.343930 17 1 0 -1.277061 2.167368 0.704074 18 6 0 -2.602494 0.673008 -0.310499 19 1 0 -3.328896 1.363780 -0.688316 20 6 0 -1.300610 -1.133492 0.343946 21 1 0 -1.277175 -2.167278 0.704099 22 6 0 -2.602537 -0.672860 -0.310483 23 1 0 -3.328983 -1.363596 -0.688280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555387 0.000000 3 C 2.627606 1.514009 0.000000 4 C 2.961711 2.588509 1.493622 0.000000 5 C 2.588507 2.961711 2.485921 1.331732 0.000000 6 C 1.514007 2.627604 2.965233 2.485920 1.493621 7 H 1.113816 2.204169 3.391180 3.805331 3.373865 8 H 2.204170 1.113816 2.145471 3.373861 3.805322 9 H 4.054634 3.540260 2.185475 1.095572 2.131936 10 H 3.540258 4.054634 3.496283 2.131936 1.095572 11 O 3.741577 2.371775 1.212146 2.354774 3.565796 12 O 2.371770 3.741574 4.175390 3.565797 2.354776 13 C 2.416568 2.416567 3.096778 3.521882 3.521889 14 H 2.688356 2.688350 2.838400 2.851625 2.851639 15 H 3.431821 3.431820 4.082517 4.499428 4.499436 16 C 2.453352 1.578854 2.482489 3.535432 3.939342 17 H 3.443291 2.261463 2.631171 3.805181 4.500223 18 C 2.868453 2.476842 3.786736 4.854634 5.035849 19 H 3.827720 3.226361 4.451981 5.676659 5.988032 20 C 1.578857 2.453361 3.589585 3.939331 3.535421 21 H 2.261465 3.443296 4.447044 4.500196 3.805154 22 C 2.476837 2.868473 4.281378 5.035851 4.854629 23 H 3.226363 3.827745 5.282754 5.988035 5.676651 6 7 8 9 10 6 C 0.000000 7 H 2.145472 0.000000 8 H 3.391172 2.325964 0.000000 9 H 3.496283 4.888424 4.249067 0.000000 10 H 2.185474 4.249069 4.888414 2.511673 0.000000 11 O 4.175389 4.415959 2.641564 2.562711 4.482201 12 O 1.212146 2.641559 4.415950 4.482203 2.562713 13 C 3.096788 3.379221 3.379225 4.346794 4.346805 14 H 2.838423 3.781472 3.781468 3.549848 3.549869 15 H 4.082528 4.309566 4.309571 5.224040 5.224053 16 C 3.589587 3.197900 2.225647 4.346727 4.958649 17 H 4.447056 4.195494 2.742262 4.393798 5.494790 18 C 4.281363 3.175797 2.637312 5.761557 6.047797 19 H 5.282734 3.987801 3.091763 6.522976 7.028469 20 C 2.482482 2.225648 3.197921 4.958634 4.346715 21 H 2.631155 2.742270 4.195513 5.494757 4.393766 22 C 3.786724 2.637296 3.175837 6.047800 5.761548 23 H 4.451968 3.091758 3.987852 7.028472 6.522961 11 12 13 14 15 11 O 0.000000 12 O 5.383920 0.000000 13 C 3.883489 3.883498 0.000000 14 H 3.664811 3.664837 1.095092 0.000000 15 H 4.724882 4.724893 1.096992 1.765185 0.000000 16 C 2.979091 4.591367 1.562973 2.251681 2.239467 17 H 2.674801 5.521949 2.283575 2.728416 2.692915 18 C 4.280285 5.056345 2.375584 3.385559 2.697757 19 H 4.713455 6.074560 3.346447 4.337091 3.511411 20 C 4.591371 2.979077 1.562972 2.251680 2.239466 21 H 5.521942 2.674777 2.283575 2.728413 2.692919 22 C 5.056373 4.280257 2.375582 3.385558 2.697752 23 H 6.074593 4.713422 3.346443 4.337088 3.511402 16 17 18 19 20 16 C 0.000000 17 H 1.094977 0.000000 18 C 1.528227 2.240367 0.000000 19 H 2.287517 2.606632 1.071247 0.000000 20 C 2.267071 3.320530 2.320914 3.378739 0.000000 21 H 3.320531 4.334646 3.294405 4.314713 1.094977 22 C 2.320918 3.294405 1.345868 2.195053 1.528225 23 H 3.378743 4.314712 2.195053 2.727376 2.287517 21 22 23 21 H 0.000000 22 C 2.240367 0.000000 23 H 2.606633 1.071247 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): 1.1640900 0.9740224 0.6119619 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 438.0535900428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000461 0.000000 -0.000177 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) = -0.297688366367E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 0.000005000 -0.000128462 0.001601724 2 6 0.000004645 0.000128231 0.001601648 3 6 0.000416756 0.000463567 0.000651656 4 6 0.000925829 0.000042736 -0.000782978 5 6 0.000926006 -0.000042972 -0.000782711 6 6 0.000417109 -0.000464038 0.000651901 7 1 0.000047537 0.000037542 0.000115919 8 1 0.000047472 -0.000037577 0.000115910 9 1 0.000096607 -0.000041735 -0.000226152 10 1 0.000096633 0.000041742 -0.000226110 11 8 0.002090446 0.000101852 -0.001248927 12 8 0.002091332 -0.000102419 -0.001248952 13 6 -0.002319331 0.000000212 0.000354648 14 1 -0.000264828 0.000000023 0.000106410 15 1 -0.000249191 0.000000001 -0.000063875 16 6 -0.001095615 0.000056885 0.000170475 17 1 -0.000120788 0.000003489 0.000013116 18 6 -0.000877376 0.000009226 -0.000464217 19 1 -0.000072525 -0.000006792 -0.000028851 20 6 -0.001095470 -0.000056439 0.000170193 21 1 -0.000120825 -0.000003443 0.000013101 22 6 -0.000876955 -0.000008462 -0.000464912 23 1 -0.000072466 0.000006834 -0.000029014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319331 RMS 0.000680028 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 = 0.000000189 at pt 32 Maximum DWI gradient std dev = 0.014587615 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30618 NET REACTION COORDINATE UP TO THIS POINT = 4.32504 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156939 -0.778329 -0.670516 2 6 0 -0.156887 0.778347 -0.670517 3 6 0 1.098454 1.483758 -0.200822 4 6 0 2.211771 0.665747 0.367113 5 6 0 2.211728 -0.665898 0.367105 6 6 0 1.098355 -1.483828 -0.200834 7 1 0 -0.410934 -1.160111 -1.686262 8 1 0 -0.410844 1.160147 -1.686264 9 1 0 3.034171 1.255177 0.787243 10 1 0 3.034091 -1.255386 0.787227 11 8 0 1.183434 2.692151 -0.245293 12 8 0 1.183248 -2.692228 -0.245313 13 6 0 -1.118341 0.000045 1.405336 14 1 0 -0.142338 0.000020 1.901994 15 1 0 -1.884473 0.000072 2.190498 16 6 0 -1.309660 1.133935 0.346745 17 1 0 -1.288911 2.167586 0.707057 18 6 0 -2.608595 0.673024 -0.315540 19 1 0 -3.333844 1.363760 -0.695559 20 6 0 -1.309725 -1.133845 0.346758 21 1 0 -1.289030 -2.167494 0.707081 22 6 0 -2.608635 -0.672871 -0.315529 23 1 0 -3.333926 -1.363570 -0.695534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556676 0.000000 3 C 2.629384 1.514628 0.000000 4 C 2.961894 2.588415 1.493709 0.000000 5 C 2.588413 2.961897 2.486552 1.331645 0.000000 6 C 1.514627 2.629386 2.967586 2.486551 1.493708 7 H 1.114455 2.203156 3.387451 3.798511 3.367331 8 H 2.203157 1.114454 2.142252 3.367328 3.798506 9 H 4.055046 3.540520 2.185297 1.095573 2.131539 10 H 3.540518 4.055049 3.496547 2.131539 1.095573 11 O 3.744549 2.374852 1.212194 2.353472 3.564956 12 O 2.374849 3.744549 4.177083 3.564957 2.353474 13 C 2.416470 2.416467 3.113732 3.551157 3.551164 14 H 2.687722 2.687716 2.857075 2.888059 2.888072 15 H 3.431572 3.431570 4.100925 4.532888 4.532896 16 C 2.453638 1.578021 2.494237 3.552477 3.954743 17 H 3.443470 2.260348 2.644121 3.824377 4.516489 18 C 2.871071 2.479511 3.796401 4.868469 5.049181 19 H 3.831696 3.230541 4.461438 5.689494 6.000178 20 C 1.578022 2.453642 3.598752 3.954729 3.552467 21 H 2.260350 3.443472 4.456007 4.516463 3.824353 22 C 2.479506 2.871083 4.290305 5.049179 4.868464 23 H 3.230539 3.831712 5.291315 6.000175 5.689484 6 7 8 9 10 6 C 0.000000 7 H 2.142251 0.000000 8 H 3.387445 2.320257 0.000000 9 H 3.496546 4.880634 4.242098 0.000000 10 H 2.185297 4.242100 4.880628 2.510564 0.000000 11 O 4.177083 4.411159 2.639159 2.560518 4.480411 12 O 1.212194 2.639154 4.411152 4.480412 2.560521 13 C 3.113745 3.377035 3.377037 4.381867 4.381879 14 H 2.857099 3.780692 3.780686 3.592813 3.592834 15 H 4.100938 4.306577 4.306581 5.266638 5.266651 16 C 3.598759 3.194287 2.222990 4.367792 4.977053 17 H 4.456022 4.191943 2.741153 4.419045 5.514663 18 C 4.290297 3.173165 2.635580 5.778913 6.064220 19 H 5.291304 3.986831 3.093039 6.539275 7.043378 20 C 2.494232 2.222990 3.194302 4.977036 4.367782 21 H 2.644109 2.741160 4.191957 5.514632 4.419019 22 C 3.796391 2.635565 3.173193 6.064218 5.778906 23 H 4.461425 3.093028 3.986866 7.043375 6.539260 11 12 13 14 15 11 O 0.000000 12 O 5.384379 0.000000 13 C 3.907708 3.907722 0.000000 14 H 3.689998 3.690028 1.095103 0.000000 15 H 4.753149 4.753163 1.097013 1.765862 0.000000 16 C 2.999011 4.604850 1.562986 2.251045 2.239527 17 H 2.700857 5.535013 2.283620 2.727792 2.693216 18 C 4.296661 5.070298 2.373851 3.384201 2.693964 19 H 4.730028 6.087518 3.343939 4.335064 3.505659 20 C 4.604847 2.999003 1.562985 2.251045 2.239527 21 H 5.535001 2.700844 2.283620 2.727789 2.693217 22 C 5.070315 4.296640 2.373851 3.384200 2.693962 23 H 6.087539 4.730000 3.343938 4.335062 3.505655 16 17 18 19 20 16 C 0.000000 17 H 1.094847 0.000000 18 C 1.529147 2.240756 0.000000 19 H 2.288348 2.606764 1.071222 0.000000 20 C 2.267780 3.321099 2.321740 3.379573 0.000000 21 H 3.321099 4.335080 3.294776 4.314906 1.094847 22 C 2.321743 3.294776 1.345895 2.195043 1.529146 23 H 3.379575 4.314906 2.195044 2.727329 2.288348 21 22 23 21 H 0.000000 22 C 2.240756 0.000000 23 H 2.606765 1.071222 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): 1.1643686 0.9666331 0.6087387 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 437.6163487880 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.301964980770E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 -0.000092374 -0.000051202 0.001166418 2 6 -0.000092455 0.000051002 0.001166356 3 6 0.000309113 0.000115691 0.000304881 4 6 0.000719069 0.000016511 -0.000555379 5 6 0.000719109 -0.000016576 -0.000555233 6 6 0.000309266 -0.000115928 0.000305021 7 1 0.000006950 0.000019524 0.000086465 8 1 0.000006928 -0.000019551 0.000086459 9 1 0.000066027 -0.000014265 -0.000136271 10 1 0.000066039 0.000014266 -0.000136242 11 8 0.001294390 -0.000227517 -0.000925696 12 8 0.001294981 0.000227307 -0.000925707 13 6 -0.001699854 0.000000054 0.000465451 14 1 -0.000201899 0.000000000 0.000097690 15 1 -0.000178664 0.000000004 -0.000036046 16 6 -0.000765241 0.000003504 0.000342958 17 1 -0.000086234 -0.000000914 0.000028096 18 6 -0.000396298 0.000000404 -0.000501913 19 1 -0.000015506 0.000000059 -0.000072982 20 6 -0.000765340 -0.000003349 0.000342817 21 1 -0.000086273 0.000000932 0.000028080 22 6 -0.000396246 0.000000048 -0.000502186 23 1 -0.000015487 -0.000000006 -0.000073036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699854 RMS 0.000473538 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 = 0.012390173 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30934 NET REACTION COORDINATE UP TO THIS POINT = 4.63438 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158315 -0.778614 -0.656556 2 6 0 -0.158263 0.778629 -0.656557 3 6 0 1.101660 1.483384 -0.197487 4 6 0 2.220299 0.665663 0.360512 5 6 0 2.220256 -0.665814 0.360505 6 6 0 1.101563 -1.483456 -0.197498 7 1 0 -0.410730 -1.157654 -1.674523 8 1 0 -0.410643 1.157686 -1.674526 9 1 0 3.047531 1.255366 0.770627 10 1 0 3.047451 -1.255574 0.770613 11 8 0 1.194146 2.690731 -0.253904 12 8 0 1.193965 -2.690809 -0.253924 13 6 0 -1.138555 0.000046 1.411722 14 1 0 -0.167364 0.000019 1.917757 15 1 0 -1.912999 0.000072 2.188772 16 6 0 -1.318348 1.134157 0.351546 17 1 0 -1.300409 2.167589 0.712096 18 6 0 -2.612317 0.673041 -0.322289 19 1 0 -3.334390 1.363822 -0.708215 20 6 0 -1.318415 -1.134066 0.351557 21 1 0 -1.300533 -2.167496 0.712118 22 6 0 -2.612358 -0.672882 -0.322280 23 1 0 -3.334472 -1.363625 -0.708196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557243 0.000000 3 C 2.629622 1.514870 0.000000 4 C 2.962797 2.589353 1.493781 0.000000 5 C 2.589351 2.962800 2.486295 1.331476 0.000000 6 C 1.514869 2.629624 2.966840 2.486294 1.493781 7 H 1.115187 2.202086 3.382904 3.793173 3.362341 8 H 2.202087 1.115187 2.138874 3.362338 3.793169 9 H 4.056029 3.541362 2.185326 1.095562 2.131552 10 H 3.541361 4.056032 3.496457 2.131552 1.095562 11 O 3.745348 2.376399 1.212198 2.351892 3.563256 12 O 2.376397 3.745348 4.175595 3.563256 2.351894 13 C 2.417634 2.417631 3.131838 3.581897 3.581905 14 H 2.689505 2.689499 2.878376 2.927290 2.927302 15 H 3.432369 3.432367 4.120997 4.568337 4.568344 16 C 2.453698 1.577488 2.505960 3.569537 3.970100 17 H 3.443501 2.259849 2.658085 3.843797 4.532866 18 C 2.870742 2.478964 3.803401 4.880620 5.060880 19 H 3.831468 3.230000 4.466954 5.699488 6.009632 20 C 1.577488 2.453701 3.606835 3.970088 3.569529 21 H 2.259850 3.443501 4.463948 4.532844 3.843779 22 C 2.478961 2.870750 4.296392 5.060877 4.880615 23 H 3.229997 3.831478 5.295805 6.009628 5.699480 6 7 8 9 10 6 C 0.000000 7 H 2.138873 0.000000 8 H 3.382899 2.315340 0.000000 9 H 3.496456 4.874524 4.236423 0.000000 10 H 2.185326 4.236425 4.874520 2.510940 0.000000 11 O 4.175594 4.404980 2.635098 2.558314 4.478582 12 O 1.212198 2.635093 4.404973 4.478583 2.558317 13 C 3.131851 3.375634 3.375636 4.417030 4.417041 14 H 2.878398 3.782051 3.782046 3.636943 3.636962 15 H 4.121010 4.303741 4.303745 5.309780 5.309792 16 C 3.606843 3.190787 2.220236 4.387622 4.994661 17 H 4.463962 4.188642 2.739992 4.442990 5.534018 18 C 4.296389 3.166538 2.628839 5.793742 6.078401 19 H 5.295800 3.979871 3.086186 6.551919 7.055215 20 C 2.505958 2.220236 3.190798 4.994646 4.387614 21 H 2.658077 2.739997 4.188652 5.533992 4.442971 22 C 3.803394 2.628826 3.166559 6.078399 5.793736 23 H 4.466943 3.086176 3.979897 7.055210 6.551908 11 12 13 14 15 11 O 0.000000 12 O 5.381540 0.000000 13 C 3.931360 3.931377 0.000000 14 H 3.716147 3.716177 1.095118 0.000000 15 H 4.781283 4.781300 1.097074 1.766548 0.000000 16 C 3.016972 4.616132 1.562853 2.250344 2.239455 17 H 2.725736 5.546091 2.283401 2.726860 2.693319 18 C 4.308702 5.080152 2.373119 3.383572 2.692093 19 H 4.740751 6.095277 3.343009 4.334251 3.503241 20 C 4.616126 3.016970 1.562852 2.250344 2.239455 21 H 5.546079 2.725732 2.283400 2.726859 2.693320 22 C 5.080162 4.308688 2.373118 3.383572 2.692091 23 H 6.095290 4.740730 3.343008 4.334251 3.503239 16 17 18 19 20 16 C 0.000000 17 H 1.094669 0.000000 18 C 1.530045 2.241591 0.000000 19 H 2.289162 2.607758 1.071217 0.000000 20 C 2.268223 3.321331 2.322474 3.380342 0.000000 21 H 3.321331 4.335085 3.295364 4.315567 1.094669 22 C 2.322476 3.295364 1.345923 2.195094 1.530044 23 H 3.380343 4.315567 2.195095 2.727447 2.289162 21 22 23 21 H 0.000000 22 C 2.241591 0.000000 23 H 2.607759 1.071217 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): 1.1652708 0.9597885 0.6061520 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 437.2443850212 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.304897968997E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000065811 -0.000025142 0.000783015 2 6 -0.000065814 0.000025000 0.000782984 3 6 0.000195374 0.000058692 0.000172246 4 6 0.000461054 0.000014643 -0.000358479 5 6 0.000461041 -0.000014639 -0.000358381 6 6 0.000195423 -0.000058813 0.000172336 7 1 -0.000000725 0.000011286 0.000058668 8 1 -0.000000732 -0.000011304 0.000058665 9 1 0.000034331 -0.000009150 -0.000087675 10 1 0.000034337 0.000009150 -0.000087656 11 8 0.000698303 -0.000240493 -0.000646765 12 8 0.000698643 0.000240447 -0.000646755 13 6 -0.001111204 -0.000000007 0.000367164 14 1 -0.000148679 -0.000000005 0.000068859 15 1 -0.000107578 0.000000000 -0.000033469 16 6 -0.000472691 -0.000012160 0.000296335 17 1 -0.000055187 -0.000002330 0.000023717 18 6 -0.000126508 0.000002646 -0.000382984 19 1 0.000015509 -0.000004858 -0.000059338 20 6 -0.000472818 0.000012190 0.000296242 21 1 -0.000055217 0.000002336 0.000023702 22 6 -0.000126557 -0.000002386 -0.000383080 23 1 0.000015507 0.000004896 -0.000059354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111204 RMS 0.000304233 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 = 0.016909013 at pt 73 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31023 NET REACTION COORDINATE UP TO THIS POINT = 4.94461 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159703 -0.778726 -0.642198 2 6 0 -0.159651 0.778739 -0.642200 3 6 0 1.104719 1.482743 -0.194385 4 6 0 2.228656 0.665602 0.353948 5 6 0 2.228613 -0.665753 0.353943 6 6 0 1.104622 -1.482816 -0.194393 7 1 0 -0.411179 -1.155217 -1.662215 8 1 0 -0.411093 1.155246 -1.662218 9 1 0 3.060332 1.255671 0.754380 10 1 0 3.060251 -1.255878 0.754371 11 8 0 1.203270 2.688968 -0.263153 12 8 0 1.203093 -2.689047 -0.263173 13 6 0 -1.158875 0.000045 1.419074 14 1 0 -0.193082 0.000018 1.935314 15 1 0 -1.942202 0.000072 2.187287 16 6 0 -1.326452 1.134342 0.357378 17 1 0 -1.311439 2.167520 0.718204 18 6 0 -2.614244 0.673060 -0.329931 19 1 0 -3.332051 1.363899 -0.723591 20 6 0 -1.326522 -1.134251 0.357387 21 1 0 -1.311570 -2.167426 0.718222 22 6 0 -2.614286 -0.672897 -0.329924 23 1 0 -3.332136 -1.363695 -0.723577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557465 0.000000 3 C 2.629361 1.514857 0.000000 4 C 2.963553 2.590196 1.493861 0.000000 5 C 2.590195 2.963555 2.485928 1.331356 0.000000 6 C 1.514856 2.629362 2.965559 2.485927 1.493861 7 H 1.115984 2.200883 3.378062 3.788010 3.357524 8 H 2.200883 1.115984 2.135293 3.357522 3.788007 9 H 4.056825 3.542060 2.185438 1.095542 2.131661 10 H 3.542059 4.056827 3.496325 2.131661 1.095542 11 O 3.745166 2.377016 1.212197 2.350795 3.561782 12 O 2.377015 3.745166 4.173517 3.561782 2.350796 13 C 2.419437 2.419434 3.150476 3.612870 3.612875 14 H 2.692792 2.692787 2.901444 2.967918 2.967927 15 H 3.433631 3.433629 4.141787 4.604359 4.604364 16 C 2.453627 1.577033 2.517224 3.585878 3.984826 17 H 3.443480 2.259652 2.671995 3.862733 4.548856 18 C 2.868792 2.476633 3.808497 4.890953 5.070835 19 H 3.829002 3.226943 4.469800 5.707028 6.016772 20 C 1.577034 2.453628 3.614421 3.984817 3.585872 21 H 2.259653 3.443480 4.471581 4.548840 3.862721 22 C 2.476630 2.868797 4.300715 5.070833 4.890950 23 H 3.226940 3.829009 5.297918 6.016769 5.707022 6 7 8 9 10 6 C 0.000000 7 H 2.135292 0.000000 8 H 3.378058 2.310463 0.000000 9 H 3.496324 4.868645 4.230937 0.000000 10 H 2.185438 4.230939 4.868640 2.511549 0.000000 11 O 4.173517 4.397906 2.629801 2.557029 4.477225 12 O 1.212197 2.629796 4.397899 4.477226 2.557030 13 C 3.150488 3.374615 3.374616 4.451980 4.451989 14 H 2.901463 3.784752 3.784749 3.681844 3.681859 15 H 4.141799 4.300860 4.300862 5.353046 5.353056 16 C 3.614428 3.187250 2.217451 4.406383 5.011380 17 H 4.471592 4.185385 2.738929 4.466001 5.552715 18 C 4.300714 3.157701 2.619421 5.806547 6.090682 19 H 5.297915 3.969692 3.075151 6.561911 7.064640 20 C 2.517224 2.217450 3.187258 5.011369 4.406378 21 H 2.671992 2.738933 4.185392 5.552696 4.465988 22 C 3.808493 2.619411 3.157717 6.090680 5.806543 23 H 4.469793 3.075142 3.969711 7.064636 6.561903 11 12 13 14 15 11 O 0.000000 12 O 5.378015 0.000000 13 C 3.954735 3.954752 0.000000 14 H 3.743463 3.743490 1.095107 0.000000 15 H 4.809243 4.809262 1.097157 1.767176 0.000000 16 C 3.033383 4.626228 1.562662 2.249690 2.239260 17 H 2.749315 5.556277 2.283077 2.725829 2.693306 18 C 4.317610 5.087267 2.372776 3.383245 2.690900 19 H 4.747310 6.099663 3.342724 4.333944 3.502130 20 C 4.626221 3.033387 1.562661 2.249690 2.239260 21 H 5.556265 2.749319 2.283077 2.725828 2.693306 22 C 5.087271 4.317604 2.372776 3.383245 2.690899 23 H 6.099670 4.747298 3.342723 4.333944 3.502129 16 17 18 19 20 16 C 0.000000 17 H 1.094476 0.000000 18 C 1.530876 2.242609 0.000000 19 H 2.289895 2.609109 1.071202 0.000000 20 C 2.268593 3.321461 2.323146 3.381037 0.000000 21 H 3.321461 4.334946 3.296050 4.316413 1.094476 22 C 2.323147 3.296050 1.345957 2.195153 1.530876 23 H 3.381038 4.316413 2.195153 2.727594 2.289895 21 22 23 21 H 0.000000 22 C 2.242610 0.000000 23 H 2.609110 1.071202 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): 1.1661315 0.9536088 0.6039497 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 436.9144069085 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.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) = -0.306616253648E-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=8.58D-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 -0.000020266 -0.000018738 0.000400334 2 6 -0.000020258 0.000018671 0.000400327 3 6 0.000104387 0.000073557 0.000077727 4 6 0.000213633 0.000016300 -0.000175046 5 6 0.000213617 -0.000016283 -0.000174992 6 6 0.000104398 -0.000073618 0.000077776 7 1 -0.000000240 0.000005431 0.000030360 8 1 -0.000000243 -0.000005438 0.000030360 9 1 0.000003788 -0.000008999 -0.000047356 10 1 0.000003794 0.000008997 -0.000047343 11 8 0.000284050 -0.000178879 -0.000331223 12 8 0.000284191 0.000178897 -0.000331182 13 6 -0.000549628 -0.000000024 0.000185196 14 1 -0.000095000 -0.000000005 0.000029242 15 1 -0.000037012 -0.000000001 -0.000034748 16 6 -0.000232111 -0.000022115 0.000160590 17 1 -0.000028146 -0.000003090 0.000011250 18 6 -0.000008908 0.000004807 -0.000190820 19 1 0.000024620 -0.000009170 -0.000025664 20 6 -0.000232183 0.000022106 0.000160522 21 1 -0.000028161 0.000003091 0.000011236 22 6 -0.000008940 -0.000004686 -0.000190878 23 1 0.000024617 0.000009189 -0.000025670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549628 RMS 0.000150266 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 = 0.033111414 at pt 147 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31053 NET REACTION COORDINATE UP TO THIS POINT = 5.25514 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160966 -0.778774 -0.628065 2 6 0 -0.160915 0.778786 -0.628063 3 6 0 1.107622 1.482168 -0.191594 4 6 0 2.236045 0.665570 0.348495 5 6 0 2.236001 -0.665718 0.348493 6 6 0 1.107525 -1.482240 -0.191598 7 1 0 -0.411898 -1.152784 -1.650013 8 1 0 -0.411821 1.152814 -1.650011 9 1 0 3.071501 1.255938 0.740432 10 1 0 3.071419 -1.256142 0.740428 11 8 0 1.211572 2.687133 -0.273430 12 8 0 1.211396 -2.687212 -0.273439 13 6 0 -1.178515 0.000038 1.426635 14 1 0 -0.218396 0.000006 1.953273 15 1 0 -1.970732 0.000063 2.185807 16 6 0 -1.333892 1.134503 0.363569 17 1 0 -1.321782 2.167420 0.724669 18 6 0 -2.615136 0.673082 -0.337451 19 1 0 -3.328321 1.363984 -0.739238 20 6 0 -1.333966 -1.134416 0.363567 21 1 0 -1.321924 -2.167334 0.724666 22 6 0 -2.615180 -0.672910 -0.337452 23 1 0 -3.328410 -1.363766 -0.739240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557560 0.000000 3 C 2.629007 1.514740 0.000000 4 C 2.964028 2.590734 1.493943 0.000000 5 C 2.590733 2.964028 2.485628 1.331289 0.000000 6 C 1.514740 2.629007 2.964407 2.485628 1.493943 7 H 1.116794 2.199622 3.373262 3.783126 3.353003 8 H 2.199622 1.116794 2.131704 3.353002 3.783126 9 H 4.057300 3.542452 2.185560 1.095507 2.131769 10 H 3.542452 4.057300 3.496212 2.131769 1.095507 11 O 3.744615 2.377241 1.212206 2.350117 3.560598 12 O 2.377241 3.744614 4.171474 3.560597 2.350117 13 C 2.421516 2.421516 3.168879 3.642052 3.642052 14 H 2.696868 2.696868 2.924992 3.007086 3.007087 15 H 3.435071 3.435071 4.162323 4.638490 4.638491 16 C 2.453512 1.576624 2.527858 3.600635 3.998145 17 H 3.443463 2.259602 2.685352 3.880102 4.563552 18 C 2.866232 2.473626 3.812456 4.899442 5.079019 19 H 3.825691 3.222930 4.471183 5.712540 6.022004 20 C 1.576624 2.453512 3.621611 3.998144 3.600635 21 H 2.259602 3.443463 4.478960 4.563550 3.880101 22 C 2.473626 2.866233 4.304055 5.079019 4.899442 23 H 3.222930 3.825691 5.298833 6.022004 5.712540 6 7 8 9 10 6 C 0.000000 7 H 2.131704 0.000000 8 H 3.373261 2.305598 0.000000 9 H 3.496212 4.863151 4.225918 0.000000 10 H 2.185560 4.225918 4.863150 2.512079 0.000000 11 O 4.171474 4.390398 2.623835 2.556476 4.476198 12 O 1.212206 2.623835 4.390397 4.476198 2.556476 13 C 3.168880 3.373790 3.373790 4.484506 4.484507 14 H 2.924994 3.788144 3.788144 3.724482 3.724484 15 H 4.162324 4.297969 4.297969 5.393556 5.393557 16 C 3.621612 3.183751 2.214735 4.423150 5.026328 17 H 4.478961 4.182195 2.737984 4.486868 5.569671 18 C 4.304055 3.148152 2.609128 5.817163 6.100871 19 H 5.298833 3.958428 3.062690 6.569537 7.071856 20 C 2.527858 2.214735 3.183751 5.026327 4.423150 21 H 2.685352 2.737984 4.182196 5.569669 4.486867 22 C 3.812456 2.609127 3.148154 6.100871 5.817163 23 H 4.471182 3.062689 3.958430 7.071855 6.569537 11 12 13 14 15 11 O 0.000000 12 O 5.374345 0.000000 13 C 3.977841 3.977843 0.000000 14 H 3.771428 3.771431 1.095069 0.000000 15 H 4.836864 4.836867 1.097247 1.767698 0.000000 16 C 3.048904 4.635707 1.562454 2.249127 2.238989 17 H 2.772037 5.566028 2.282724 2.724814 2.693232 18 C 4.324834 5.092938 2.372523 3.383017 2.689803 19 H 4.751666 6.102310 3.342607 4.333784 3.501317 20 C 4.635706 3.048905 1.562454 2.249127 2.238989 21 H 5.566026 2.772038 2.282724 2.724814 2.693232 22 C 5.092938 4.324834 2.372523 3.383017 2.689803 23 H 6.102311 4.751665 3.342607 4.333784 3.501317 16 17 18 19 20 16 C 0.000000 17 H 1.094283 0.000000 18 C 1.531641 2.243637 0.000000 19 H 2.290544 2.610504 1.071174 0.000000 20 C 2.268920 3.321546 2.323762 3.381662 0.000000 21 H 3.321546 4.334754 3.296733 4.317274 1.094283 22 C 2.323763 3.296733 1.345992 2.195209 1.531641 23 H 3.381662 4.317274 2.195209 2.727750 2.290544 21 22 23 21 H 0.000000 22 C 2.243637 0.000000 23 H 2.610504 1.071174 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): 1.1667791 0.9480263 0.6020448 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 436.6167144092 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\ircbothattemptnew.chk" B after Tr= -0.000466 0.000000 -0.000045 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) = -0.307168608433E-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=8.60D-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 0.000015820 -0.000018508 0.000021163 2 6 0.000015852 0.000018516 0.000021168 3 6 0.000021336 0.000097667 -0.000006785 4 6 -0.000004202 0.000014647 -0.000002095 5 6 -0.000004203 -0.000014638 -0.000002094 6 6 0.000021329 -0.000097590 -0.000006770 7 1 0.000001329 -0.000000081 0.000002395 8 1 0.000001332 0.000000084 0.000002388 9 1 -0.000018408 -0.000007226 -0.000008697 10 1 -0.000018400 0.000007220 -0.000008692 11 8 -0.000018603 -0.000129580 -0.000000714 12 8 -0.000018576 0.000129479 -0.000000709 13 6 -0.000017476 0.000000000 -0.000015895 14 1 -0.000038174 -0.000000004 -0.000012677 15 1 0.000028394 0.000000004 -0.000032498 16 6 -0.000026542 -0.000026825 -0.000001130 17 1 -0.000003886 -0.000003025 -0.000003106 18 6 0.000027321 0.000005157 0.000018174 19 1 0.000019406 -0.000010549 0.000011333 20 6 -0.000026519 0.000026813 -0.000001150 21 1 -0.000003879 0.000003030 -0.000003113 22 6 0.000027324 -0.000005162 0.000018161 23 1 0.000019427 0.000010570 0.000011342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129580 RMS 0.000031442 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 161 Maximum DWI gradient std dev = 0.178075513 at pt 320 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29601 NET REACTION COORDINATE UP TO THIS POINT = 5.55115 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000289 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 -5.55115 2 -0.07919 -5.25514 3 -0.07902 -4.94461 4 -0.07872 -4.63438 5 -0.07829 -4.32504 6 -0.07767 -4.01886 7 -0.07650 -3.72447 8 -0.07365 -3.41629 9 -0.06877 -3.10597 10 -0.06222 -2.79542 11 -0.05444 -2.48482 12 -0.04584 -2.17421 13 -0.03684 -1.86361 14 -0.02781 -1.55301 15 -0.01919 -1.24242 16 -0.01147 -0.93183 17 -0.00527 -0.62125 18 -0.00130 -0.31068 19 0.00000 0.00000 20 -0.00108 0.31058 21 -0.00369 0.62106 22 -0.00705 0.93156 23 -0.01065 1.24206 24 -0.01419 1.55258 25 -0.01755 1.86312 26 -0.02067 2.17370 27 -0.02351 2.48429 28 -0.02607 2.79490 29 -0.02837 3.10552 30 -0.03041 3.41614 31 -0.03222 3.72676 32 -0.03380 4.03739 33 -0.03519 4.34802 34 -0.03640 4.65864 35 -0.03744 4.96927 36 -0.03834 5.27990 37 -0.03912 5.59053 38 -0.03978 5.90117 39 -0.04034 6.21180 40 -0.04081 6.52244 41 -0.04120 6.83307 42 -0.04153 7.14370 43 -0.04181 7.45432 44 -0.04203 7.76492 45 -0.04221 8.07548 46 -0.04236 8.38599 47 -0.04247 8.69642 48 -0.04257 9.00674 49 -0.04264 9.31696 50 -0.04270 9.62713 51 -0.04275 9.93733 -------------------------------------------------------------------------- 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 -0.160966 -0.778774 -0.628065 2 6 0 -0.160915 0.778786 -0.628063 3 6 0 1.107622 1.482168 -0.191594 4 6 0 2.236045 0.665570 0.348495 5 6 0 2.236001 -0.665718 0.348493 6 6 0 1.107525 -1.482240 -0.191598 7 1 0 -0.411898 -1.152784 -1.650013 8 1 0 -0.411821 1.152814 -1.650011 9 1 0 3.071501 1.255938 0.740432 10 1 0 3.071419 -1.256142 0.740428 11 8 0 1.211572 2.687133 -0.273430 12 8 0 1.211396 -2.687212 -0.273439 13 6 0 -1.178515 0.000038 1.426635 14 1 0 -0.218396 0.000006 1.953273 15 1 0 -1.970732 0.000063 2.185807 16 6 0 -1.333892 1.134503 0.363569 17 1 0 -1.321782 2.167420 0.724669 18 6 0 -2.615136 0.673082 -0.337451 19 1 0 -3.328321 1.363984 -0.739238 20 6 0 -1.333966 -1.134416 0.363567 21 1 0 -1.321924 -2.167334 0.724666 22 6 0 -2.615180 -0.672910 -0.337452 23 1 0 -3.328410 -1.363766 -0.739240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557560 0.000000 3 C 2.629007 1.514740 0.000000 4 C 2.964028 2.590734 1.493943 0.000000 5 C 2.590733 2.964028 2.485628 1.331289 0.000000 6 C 1.514740 2.629007 2.964407 2.485628 1.493943 7 H 1.116794 2.199622 3.373262 3.783126 3.353003 8 H 2.199622 1.116794 2.131704 3.353002 3.783126 9 H 4.057300 3.542452 2.185560 1.095507 2.131769 10 H 3.542452 4.057300 3.496212 2.131769 1.095507 11 O 3.744615 2.377241 1.212206 2.350117 3.560598 12 O 2.377241 3.744614 4.171474 3.560597 2.350117 13 C 2.421516 2.421516 3.168879 3.642052 3.642052 14 H 2.696868 2.696868 2.924992 3.007086 3.007087 15 H 3.435071 3.435071 4.162323 4.638490 4.638491 16 C 2.453512 1.576624 2.527858 3.600635 3.998145 17 H 3.443463 2.259602 2.685352 3.880102 4.563552 18 C 2.866232 2.473626 3.812456 4.899442 5.079019 19 H 3.825691 3.222930 4.471183 5.712540 6.022004 20 C 1.576624 2.453512 3.621611 3.998144 3.600635 21 H 2.259602 3.443463 4.478960 4.563550 3.880101 22 C 2.473626 2.866233 4.304055 5.079019 4.899442 23 H 3.222930 3.825691 5.298833 6.022004 5.712540 6 7 8 9 10 6 C 0.000000 7 H 2.131704 0.000000 8 H 3.373261 2.305598 0.000000 9 H 3.496212 4.863151 4.225918 0.000000 10 H 2.185560 4.225918 4.863150 2.512079 0.000000 11 O 4.171474 4.390398 2.623835 2.556476 4.476198 12 O 1.212206 2.623835 4.390397 4.476198 2.556476 13 C 3.168880 3.373790 3.373790 4.484506 4.484507 14 H 2.924994 3.788144 3.788144 3.724482 3.724484 15 H 4.162324 4.297969 4.297969 5.393556 5.393557 16 C 3.621612 3.183751 2.214735 4.423150 5.026328 17 H 4.478961 4.182195 2.737984 4.486868 5.569671 18 C 4.304055 3.148152 2.609128 5.817163 6.100871 19 H 5.298833 3.958428 3.062690 6.569537 7.071856 20 C 2.527858 2.214735 3.183751 5.026327 4.423150 21 H 2.685352 2.737984 4.182196 5.569669 4.486867 22 C 3.812456 2.609127 3.148154 6.100871 5.817163 23 H 4.471182 3.062689 3.958430 7.071855 6.569537 11 12 13 14 15 11 O 0.000000 12 O 5.374345 0.000000 13 C 3.977841 3.977843 0.000000 14 H 3.771428 3.771431 1.095069 0.000000 15 H 4.836864 4.836867 1.097247 1.767698 0.000000 16 C 3.048904 4.635707 1.562454 2.249127 2.238989 17 H 2.772037 5.566028 2.282724 2.724814 2.693232 18 C 4.324834 5.092938 2.372523 3.383017 2.689803 19 H 4.751666 6.102310 3.342607 4.333784 3.501317 20 C 4.635706 3.048905 1.562454 2.249127 2.238989 21 H 5.566026 2.772038 2.282724 2.724814 2.693232 22 C 5.092938 4.324834 2.372523 3.383017 2.689803 23 H 6.102311 4.751665 3.342607 4.333784 3.501317 16 17 18 19 20 16 C 0.000000 17 H 1.094283 0.000000 18 C 1.531641 2.243637 0.000000 19 H 2.290544 2.610504 1.071174 0.000000 20 C 2.268920 3.321546 2.323762 3.381662 0.000000 21 H 3.321546 4.334754 3.296733 4.317274 1.094283 22 C 2.323763 3.296733 1.345992 2.195209 1.531641 23 H 3.381662 4.317274 2.195209 2.727750 2.290544 21 22 23 21 H 0.000000 22 C 2.243637 0.000000 23 H 2.610504 1.071174 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): 1.1667791 0.9480263 0.6020448 ********************************************************************** 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 4.253293 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 3.487139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235419 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 3.487139 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 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 C 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 H 0.000000 0.856753 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848899 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.037561 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857772 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175451 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.846141 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.037561 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857772 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.175451 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.846141 Mulliken charges: 1 1 C -0.253293 2 C -0.253293 3 C 0.512861 4 C -0.235419 5 C -0.235419 6 C 0.512861 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 H 0.143247 15 H 0.151101 16 C -0.037561 17 H 0.142228 18 C -0.175451 19 H 0.153859 20 C -0.037561 21 H 0.142228 22 C -0.175451 23 H 0.153859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078351 2 C -0.078350 3 C 0.512861 4 C -0.049871 5 C -0.049871 6 C 0.512861 11 O -0.457809 12 O -0.457809 13 C -0.019812 16 C 0.104667 18 C -0.021591 20 C 0.104667 22 C -0.021591 APT charges: 1 1 C -0.253293 2 C -0.253293 3 C 0.512861 4 C -0.235419 5 C -0.235419 6 C 0.512861 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 H 0.143247 15 H 0.151101 16 C -0.037561 17 H 0.142228 18 C -0.175451 19 H 0.153859 20 C -0.037561 21 H 0.142228 22 C -0.175451 23 H 0.153859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078351 2 C -0.078350 3 C 0.512861 4 C -0.049871 5 C -0.049871 6 C 0.512861 11 O -0.457809 12 O -0.457809 13 C -0.019812 16 C 0.104667 18 C -0.021591 20 C 0.104667 22 C -0.021591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0894 Y= 0.0000 Z= 0.5373 Tot= 1.2147 N-N= 4.366167144092D+02 E-N=-7.876316349371D+02 KE=-4.150770777159D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.983 0.002 109.808 7.702 0.000 34.572 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:46:22 2016.