Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6416. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_finalfinal_ircPM6_reversedorder_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,recorrect=never,calcall,phase=(7,9)) pm6 geom=con nectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=7,102=9,131=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=300,44=3,71=1,101=7,102=9,131=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=300,44=3,71=1,101=7,102=9,131=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 -2.04334 -0.04644 0. C -1.65316 -0.6993 -1.16144 C -1.65311 2.01405 -1.16186 C -2.04332 1.3615 -0.00016 H -2.50517 -0.59174 0.81781 H -2.50515 1.90703 0.81748 C -3.26612 -0.04235 -2.40847 H -2.93868 -0.75706 -3.13907 C -3.26607 1.35699 -2.40845 H -2.93889 2.07164 -3.13925 H -1.80758 3.08739 -1.26419 H -1.80777 -1.77265 -1.26348 C -0.56255 1.42849 -2.02685 H -0.62489 1.81414 -3.06123 H 0.41097 1.79406 -1.63495 C -0.56267 -0.11407 -2.02674 H -0.62534 -0.49985 -3.06105 H 0.41088 -0.47975 -1.63505 O -4.39283 -0.50693 -1.69651 O -4.3928 1.82157 -1.69648 C -5.04756 0.65733 -1.12447 H -4.88119 0.65732 -0.03929 H -6.09312 0.65734 -1.45693 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 = 300 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 -2.043344 -0.046440 0.000000 2 6 0 -1.653159 -0.699303 -1.161438 3 6 0 -1.653109 2.014047 -1.161859 4 6 0 -2.043325 1.361501 -0.000158 5 1 0 -2.505166 -0.591744 0.817806 6 1 0 -2.505149 1.907033 0.817483 7 6 0 -3.266122 -0.042346 -2.408469 8 1 0 -2.938680 -0.757056 -3.139074 9 6 0 -3.266075 1.356988 -2.408454 10 1 0 -2.938888 2.071641 -3.139254 11 1 0 -1.807576 3.087391 -1.264191 12 1 0 -1.807774 -1.772648 -1.263483 13 6 0 -0.562552 1.428494 -2.026855 14 1 0 -0.624895 1.814144 -3.061232 15 1 0 0.410965 1.794062 -1.634949 16 6 0 -0.562671 -0.114072 -2.026739 17 1 0 -0.625343 -0.499849 -3.061054 18 1 0 0.410884 -0.479754 -1.635045 19 8 0 -4.392826 -0.506928 -1.696509 20 8 0 -4.392796 1.821571 -1.696483 21 6 0 -5.047556 0.657328 -1.124466 22 1 0 -4.881191 0.657317 -0.039287 23 1 0 -6.093124 0.657338 -1.456931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.397458 2.713350 0.000000 4 C 1.407941 2.397439 1.388393 0.000000 5 H 1.086021 2.157520 3.381600 2.167378 0.000000 6 H 2.167395 3.381568 2.157596 1.086013 2.498777 7 C 2.701097 2.142038 2.895617 3.044007 3.360021 8 H 3.340717 2.359437 3.638830 3.891367 3.983988 9 C 3.043901 2.895666 2.141818 2.700931 3.845165 10 H 3.891424 3.639091 2.359372 3.340697 4.789578 11 H 3.387427 3.791234 1.089220 2.152221 4.284551 12 H 2.152133 1.089215 3.791215 3.387383 2.492520 13 C 2.911411 2.542811 1.510101 2.510912 3.993395 14 H 3.852910 3.314206 2.169056 3.403969 4.936664 15 H 3.476225 3.271344 2.128992 2.980468 4.495764 16 C 2.510904 1.510101 2.542826 2.911474 3.477484 17 H 3.403874 2.169039 3.314049 3.852841 4.311349 18 H 2.980666 2.129032 3.271546 3.476524 3.812134 19 O 2.934324 2.798050 3.761278 3.448012 3.145192 20 O 3.447817 3.761209 2.797991 2.934143 3.963444 21 C 3.284053 3.655646 3.655729 3.284103 3.434581 22 H 2.924071 3.676932 3.677145 2.924190 2.817846 23 H 4.361040 4.651997 4.652038 4.361067 4.428101 6 7 8 9 10 6 H 0.000000 7 C 3.845247 0.000000 8 H 4.789537 1.073225 0.000000 9 C 3.359796 1.399334 2.260570 0.000000 10 H 3.983841 2.260546 2.828697 1.073242 0.000000 11 H 2.492633 3.637579 4.424291 2.535912 2.414017 12 H 4.284484 2.536083 2.414170 3.637612 4.424533 13 C 3.477491 3.101337 3.414622 2.731257 2.701489 14 H 4.311428 3.293742 3.459874 2.758794 2.329583 15 H 3.811943 4.182308 4.471098 3.782852 3.682594 16 C 3.993455 2.731210 2.701136 3.101309 3.414885 17 H 4.936578 2.758422 2.328899 3.293508 3.459937 18 H 4.496098 3.782841 3.682198 4.182321 4.471379 19 O 3.963671 1.411448 2.063516 2.291422 3.293094 20 O 3.144923 2.291398 3.293150 1.411467 2.063485 21 C 3.434641 2.304716 3.241371 2.304739 3.241317 22 H 2.818053 2.951440 3.922050 2.951456 3.922072 23 H 4.428122 3.063809 3.844559 3.063839 3.844433 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.209905 3.518611 0.000000 14 H 2.499850 4.182844 1.105689 0.000000 15 H 2.594626 4.216896 1.111290 1.762865 0.000000 16 C 3.518612 2.209913 1.542566 2.189078 2.177715 17 H 4.182665 2.499884 2.189068 2.313993 2.893050 18 H 4.217063 2.594625 2.177729 2.892891 2.273816 19 O 4.448544 2.910679 4.304182 4.631107 5.326796 20 O 2.910763 4.448397 3.864508 4.007452 4.804234 21 C 4.052431 4.052197 4.639425 4.964798 5.598947 22 H 4.105211 4.104787 4.816200 5.346630 5.643159 23 H 4.930338 4.930160 5.613085 5.814939 6.605074 16 17 18 19 20 16 C 0.000000 17 H 1.105694 0.000000 18 H 1.111286 1.762859 0.000000 19 O 3.864385 4.006989 4.804180 0.000000 20 O 4.304142 4.630847 5.326839 2.328499 0.000000 21 C 4.639326 4.964413 5.598948 1.453065 1.453057 22 H 4.816079 5.346246 5.643176 2.083351 2.083342 23 H 5.612991 5.814544 6.605060 2.074591 2.074594 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097153 1.865073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533743 1.0814762 0.9943275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1448514438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376672891E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16557 -1.08678 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096691 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825330 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867933 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264566 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857817 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264540 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870741 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857824 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425900 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786550 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174455 2 C -0.096691 3 C -0.096633 4 C -0.174476 5 H 0.143310 6 H 0.143314 7 C 0.006132 8 H 0.174670 9 C 0.006155 10 H 0.174662 11 H 0.132060 12 H 0.132067 13 C -0.264566 14 H 0.129264 15 H 0.142183 16 C -0.264540 17 H 0.129259 18 H 0.142176 19 O -0.425868 20 O -0.425900 21 C 0.213450 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031145 2 C 0.035376 3 C 0.035427 4 C -0.031161 7 C 0.180802 9 C 0.180818 13 C 0.006881 16 C 0.006895 19 O -0.425868 20 O -0.425900 21 C 0.467875 APT charges: 1 1 C -0.174455 2 C -0.096691 3 C -0.096633 4 C -0.174476 5 H 0.143310 6 H 0.143314 7 C 0.006132 8 H 0.174670 9 C 0.006155 10 H 0.174662 11 H 0.132060 12 H 0.132067 13 C -0.264566 14 H 0.129264 15 H 0.142183 16 C -0.264540 17 H 0.129259 18 H 0.142176 19 O -0.425868 20 O -0.425900 21 C 0.213450 22 H 0.126328 23 H 0.128097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031145 2 C 0.035376 3 C 0.035427 4 C -0.031161 7 C 0.180802 9 C 0.180818 13 C 0.006881 16 C 0.006895 19 O -0.425868 20 O -0.425900 21 C 0.467875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -0.0001 Z= -0.8205 Tot= 1.4152 N-N= 3.821448514438D+02 E-N=-6.880820716548D+02 KE=-3.752901196069D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.134 0.004 83.070 0.868 0.003 68.596 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 -0.000020053 0.000034798 0.000045303 2 6 0.000001554 -0.000014640 -0.000056047 3 6 -0.000023716 -0.000018079 0.000001115 4 6 -0.000000892 -0.000002629 -0.000015099 5 1 0.000002261 0.000000736 0.000001983 6 1 0.000004489 0.000000293 0.000000263 7 6 0.000017344 -0.000040743 0.000019448 8 1 -0.000005756 -0.000003703 -0.000007504 9 6 0.000011856 0.000045014 0.000003700 10 1 0.000000398 0.000000456 -0.000003554 11 1 0.000007991 0.000002371 0.000008427 12 1 0.000010884 -0.000007311 0.000004139 13 6 0.000003332 0.000001917 0.000000576 14 1 -0.000001394 -0.000001247 -0.000000008 15 1 0.000000527 -0.000000042 -0.000001049 16 6 0.000001701 -0.000001086 -0.000002703 17 1 0.000001609 0.000000017 0.000000158 18 1 -0.000001244 0.000000707 0.000001403 19 8 -0.000002397 -0.000001911 -0.000001778 20 8 -0.000005351 0.000004753 0.000000438 21 6 -0.000002875 0.000000496 0.000000887 22 1 -0.000000092 -0.000000602 -0.000000036 23 1 -0.000000176 0.000000435 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056047 RMS 0.000013861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 7 9 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 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 0.636756 -0.698160 1.451605 2 6 0 1.015924 -1.352726 0.274351 3 6 0 1.015970 1.352776 0.273927 4 6 0 0.636774 0.698530 1.451450 5 1 0 0.186985 -1.251648 2.270662 6 1 0 0.187002 1.252246 2.270340 7 6 0 -0.571910 -0.706724 -0.948498 8 1 0 -0.271851 -1.407618 -1.706342 9 6 0 -0.571858 0.706677 -0.948485 10 1 0 -0.272066 1.407505 -1.706522 11 1 0 0.872383 2.428983 0.184284 12 1 0 0.872183 -2.428930 0.184990 13 6 0 2.119652 0.771260 -0.578345 14 1 0 2.060420 1.156394 -1.613414 15 1 0 3.090877 1.137575 -0.183277 16 6 0 2.119534 -0.771529 -0.578229 17 1 0 2.059972 -1.156790 -1.613237 18 1 0 3.090799 -1.137956 -0.183374 19 8 0 -1.711274 -1.163863 -0.248679 20 8 0 -1.711244 1.163816 -0.248652 21 6 0 -2.365219 -0.000017 0.323577 22 1 0 -2.199543 -0.000029 1.408886 23 1 0 -3.410800 -0.000007 -0.009043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399340 0.000000 3 C 2.395217 2.705502 0.000000 4 C 1.396690 2.395197 1.399424 0.000000 5 H 1.086047 2.163935 3.384847 2.162548 0.000000 6 H 2.162566 3.384814 2.164014 1.086037 2.503895 7 C 2.687275 2.105682 2.873539 3.032393 3.351993 8 H 3.361774 2.363159 3.633142 3.902961 4.006422 9 C 3.032285 2.873590 2.105453 2.687107 3.843668 10 H 3.903019 3.633408 2.363094 3.361759 4.806227 11 H 3.382403 3.785504 1.089438 2.157705 4.286000 12 H 2.157615 1.089432 3.785483 3.382358 2.491087 13 C 2.911850 2.540988 1.510842 2.514813 3.993019 14 H 3.854936 3.309125 2.165987 3.410249 4.939076 15 H 3.473539 3.273599 2.135553 2.981227 4.490300 16 C 2.514804 1.510840 2.541002 2.911915 3.475837 17 H 3.410153 2.165968 3.308965 3.854869 4.312975 18 H 2.981426 2.135590 3.273803 3.473841 3.803598 19 O 2.936170 2.783314 3.747592 3.445617 3.155657 20 O 3.445422 3.747527 2.783252 2.935988 3.972994 21 C 3.282027 3.642028 3.642108 3.282076 3.445499 22 H 2.921268 3.668268 3.668479 2.921386 2.829262 23 H 4.359314 4.637461 4.637498 4.359340 4.439337 6 7 8 9 10 6 H 0.000000 7 C 3.843752 0.000000 8 H 4.806186 1.074995 0.000000 9 C 3.351768 1.413401 2.265964 0.000000 10 H 4.006280 2.265937 2.815123 1.075014 0.000000 11 H 2.491202 3.633433 4.427555 2.517009 2.434816 12 H 4.285932 2.517180 2.434959 3.633463 4.427794 13 C 3.475844 3.092887 3.426247 2.717610 2.719910 14 H 4.313053 3.292792 3.467316 2.751956 2.347811 15 H 3.803403 4.171692 4.483936 3.766543 3.701693 16 C 3.993080 2.717567 2.719553 3.092858 3.426512 17 H 4.938992 2.751589 2.347123 3.292558 3.467379 18 H 4.490636 3.766539 3.701293 4.171706 4.484219 19 O 3.973222 1.413108 2.063040 2.299330 3.287638 20 O 3.155389 2.299301 3.287701 1.413132 2.063008 21 C 3.445560 2.309452 3.237915 2.309480 3.237856 22 H 2.829469 2.950571 3.924531 2.950591 3.924550 23 H 4.439359 3.072673 3.836038 3.072709 3.835906 11 12 13 14 15 11 H 0.000000 12 H 4.857913 0.000000 13 C 2.210278 3.518533 0.000000 14 H 2.502525 4.183385 1.105986 0.000000 15 H 2.593174 4.216418 1.110651 1.762808 0.000000 16 C 3.518535 2.210287 1.542788 2.189060 2.178112 17 H 4.183207 2.502560 2.189050 2.313184 2.893383 18 H 4.216586 2.593177 2.178126 2.893223 2.275530 19 O 4.446491 2.909074 4.304576 4.633764 5.325557 20 O 2.909159 4.446342 3.865043 4.010994 4.802638 21 C 4.049877 4.049641 4.639224 4.967443 5.596427 22 H 4.103228 4.102802 4.816578 5.349663 5.640716 23 H 4.927781 4.927601 5.612919 5.817690 6.602746 16 17 18 19 20 16 C 0.000000 17 H 1.105991 0.000000 18 H 1.110647 1.762801 0.000000 19 O 3.864922 4.010532 4.802587 0.000000 20 O 4.304537 4.633506 5.325602 2.327679 0.000000 21 C 4.639126 4.967060 5.596431 1.452466 1.452459 22 H 4.816458 5.349280 5.640735 2.083372 2.083363 23 H 5.612826 5.817296 6.602735 2.073735 2.073737 21 22 23 21 C 0.000000 22 H 1.097881 0.000000 23 H 1.097213 1.864850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575085 1.0844643 0.9968308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3035662948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 5.067477 -1.242204 2.736526 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737253539393E-02 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 -0.001388575 0.005130521 0.003383075 2 6 -0.010137753 0.002737607 -0.011361253 3 6 -0.010166117 -0.002773024 -0.011305680 4 6 -0.001370337 -0.005098222 0.003324905 5 1 0.000801823 -0.000160137 0.000282708 6 1 0.000804087 0.000161164 0.000281031 7 6 0.010720658 -0.007335044 0.009142053 8 1 -0.001159719 0.000724993 -0.000916334 9 6 0.010718459 0.007341336 0.009124621 10 1 -0.001153907 -0.000728713 -0.000912111 11 1 -0.000003514 -0.000072778 0.000074014 12 1 -0.000000778 0.000067876 0.000069581 13 6 0.000695306 0.000111673 0.000139059 14 1 0.000224668 -0.000031021 -0.000024495 15 1 -0.000087795 0.000050150 0.000176421 16 6 0.000694368 -0.000110781 0.000135697 17 1 0.000227710 0.000029774 -0.000024401 18 1 -0.000089365 -0.000049368 0.000178793 19 8 -0.000026751 0.000483091 -0.000694384 20 8 -0.000029276 -0.000479740 -0.000691024 21 6 0.000656278 0.000000804 -0.000319346 22 1 0.000007729 -0.000000653 -0.000017559 23 1 0.000062798 0.000000489 -0.000045372 ------------------------------------------------------------------- Cartesian Forces: Max 0.011361253 RMS 0.003940284 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 = 0.000015323 at pt 45 Maximum DWI gradient std dev = 0.025345465 at pt 33 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 0.635201 -0.692281 1.455393 2 6 0 1.003991 -1.349436 0.261251 3 6 0 1.004025 1.349464 0.260855 4 6 0 0.635226 0.692664 1.455213 5 1 0 0.198083 -1.254351 2.275230 6 1 0 0.198122 1.254971 2.274889 7 6 0 -0.559462 -0.714903 -0.937655 8 1 0 -0.287362 -1.399889 -1.721950 9 6 0 -0.559417 0.714858 -0.937660 10 1 0 -0.287507 1.399764 -1.722101 11 1 0 0.872655 2.428523 0.185478 12 1 0 0.872485 -2.428493 0.186145 13 6 0 2.120519 0.771390 -0.578161 14 1 0 2.063535 1.155873 -1.613943 15 1 0 3.089858 1.138310 -0.180960 16 6 0 2.120405 -0.771657 -0.578050 17 1 0 2.063138 -1.156277 -1.613770 18 1 0 3.089776 -1.138677 -0.181023 19 8 0 -1.711346 -1.163451 -0.249280 20 8 0 -1.711316 1.163407 -0.249252 21 6 0 -2.364421 -0.000016 0.323196 22 1 0 -2.199440 -0.000034 1.408644 23 1 0 -3.409984 -0.000002 -0.009672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412032 0.000000 3 C 2.394092 2.698900 0.000000 4 C 1.384945 2.394098 1.412052 0.000000 5 H 1.085875 2.171322 3.389263 2.157403 0.000000 6 H 2.157407 3.389263 2.171346 1.085873 2.509322 7 C 2.674773 2.069877 2.853511 3.022307 3.344773 8 H 3.383392 2.367112 3.627415 3.914628 4.029178 9 C 3.022227 2.853583 2.069665 2.674603 3.843728 10 H 3.914654 3.627637 2.367002 3.383305 4.822735 11 H 3.377645 3.781000 1.089637 2.163748 4.287851 12 H 2.163729 1.089632 3.780984 3.377639 2.489518 13 C 2.912705 2.539518 1.511515 2.519306 3.992646 14 H 3.857024 3.303870 2.162153 3.416774 4.941128 15 H 3.471895 3.276472 2.142542 2.983434 4.485538 16 C 2.519330 1.511501 2.539532 2.912757 3.474121 17 H 3.416732 2.162130 3.303737 3.856964 4.314205 18 H 2.983633 2.142551 3.276654 3.472160 3.795846 19 O 2.938400 2.769167 3.734731 3.443379 3.166596 20 O 3.443187 3.734686 2.769098 2.938207 3.983010 21 C 3.280066 3.629183 3.629244 3.280114 3.456909 22 H 2.918318 3.660515 3.660704 2.918447 2.841197 23 H 4.357659 4.623586 4.623604 4.357683 4.451103 6 7 8 9 10 6 H 0.000000 7 C 3.843798 0.000000 8 H 4.822728 1.076273 0.000000 9 C 3.344556 1.429761 2.271846 0.000000 10 H 4.028987 2.271812 2.799653 1.076281 0.000000 11 H 2.489550 3.632288 4.431779 2.499784 2.458288 12 H 4.287835 2.499958 2.458474 3.632346 4.431990 13 C 3.474099 3.085547 3.438109 2.704532 2.738986 14 H 4.314233 3.292003 3.474234 2.744400 2.366132 15 H 3.795648 4.162274 4.496968 3.750882 3.721568 16 C 3.992701 2.704482 2.738709 3.085530 3.438309 17 H 4.941060 2.744080 2.365566 3.291819 3.474279 18 H 4.485836 3.750868 3.721256 4.162295 4.497182 19 O 3.983248 1.414883 2.062133 2.308431 3.281248 20 O 3.166327 2.308401 3.281306 1.414911 2.062130 21 C 3.456982 2.314883 3.233642 2.314917 3.233604 22 H 2.841430 2.950540 3.926354 2.950574 3.926384 23 H 4.451136 3.081836 3.826532 3.081869 3.826437 11 12 13 14 15 11 H 0.000000 12 H 4.857016 0.000000 13 C 2.210520 3.518665 0.000000 14 H 2.505145 4.184088 1.106308 0.000000 15 H 2.591315 4.215874 1.109963 1.762693 0.000000 16 C 3.518666 2.210521 1.543047 2.188991 2.178415 17 H 4.183938 2.505171 2.188990 2.312150 2.893480 18 H 4.216025 2.591296 2.178424 2.893335 2.276987 19 O 4.446162 2.909658 4.305225 4.635871 5.324878 20 O 2.909711 4.446048 3.865853 4.013968 4.801725 21 C 4.049127 4.048931 4.639202 4.969445 5.594561 22 H 4.102657 4.102273 4.817109 5.352113 5.639091 23 H 4.927151 4.927013 5.612904 5.819720 6.600988 16 17 18 19 20 16 C 0.000000 17 H 1.106313 0.000000 18 H 1.109961 1.762684 0.000000 19 O 3.865736 4.013554 4.801671 0.000000 20 O 4.305191 4.635661 5.324916 2.326858 0.000000 21 C 4.639110 4.969110 5.594555 1.451832 1.451825 22 H 4.816993 5.351772 5.639092 2.083383 2.083382 23 H 5.612817 5.819379 6.600972 2.072775 2.072774 21 22 23 21 C 0.000000 22 H 1.097914 0.000000 23 H 1.097271 1.864682 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604876 1.0870785 0.9990160 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4176077261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= -0.000033 0.000000 -0.000186 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112120001535E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.65D-08 Max=9.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 -0.002615025 0.008986899 0.006249432 2 6 -0.021214092 0.005907195 -0.022618290 3 6 -0.021219814 -0.005917167 -0.022611107 4 6 -0.002614306 -0.008984348 0.006247273 5 1 0.001693108 -0.000392644 0.000635553 6 1 0.001693767 0.000393285 0.000635091 7 6 0.021922173 -0.014029546 0.018840441 8 1 -0.002288742 0.001354018 -0.001991489 9 6 0.021921183 0.014030347 0.018829881 10 1 -0.002286882 -0.001353981 -0.001991248 11 1 0.000006262 -0.000134865 0.000152860 12 1 0.000006830 0.000134517 0.000151594 13 6 0.001431357 0.000198721 0.000263938 14 1 0.000490336 -0.000087150 -0.000079090 15 1 -0.000189240 0.000130420 0.000379382 16 6 0.001436465 -0.000197649 0.000262958 17 1 0.000492532 0.000086946 -0.000079189 18 1 -0.000188982 -0.000129457 0.000380705 19 8 -0.000057756 0.000993675 -0.001419540 20 8 -0.000055930 -0.000990095 -0.001419374 21 6 0.001487868 0.000000719 -0.000690052 22 1 0.000018347 -0.000000075 -0.000032485 23 1 0.000130540 0.000000237 -0.000097247 ------------------------------------------------------------------- Cartesian Forces: Max 0.022618290 RMS 0.007943274 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 = 0.000013109 at pt 13 Maximum DWI gradient std dev = 0.010867848 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 0.633718 -0.687256 1.458938 2 6 0 0.991682 -1.346029 0.248229 3 6 0 0.991713 1.346053 0.247836 4 6 0 0.633744 0.687640 1.458757 5 1 0 0.209827 -1.257287 2.279858 6 1 0 0.209870 1.257911 2.279515 7 6 0 -0.546835 -0.722866 -0.926726 8 1 0 -0.302556 -1.391281 -1.736298 9 6 0 -0.546790 0.722822 -0.926736 10 1 0 -0.302693 1.391153 -1.736446 11 1 0 0.872719 2.427829 0.186460 12 1 0 0.872552 -2.427800 0.187120 13 6 0 2.121317 0.771493 -0.578005 14 1 0 2.066961 1.155241 -1.614517 15 1 0 3.088478 1.139283 -0.178253 16 6 0 2.121206 -0.771760 -0.577894 17 1 0 2.066576 -1.155647 -1.614344 18 1 0 3.088398 -1.139644 -0.178308 19 8 0 -1.711356 -1.163012 -0.249890 20 8 0 -1.711325 1.162969 -0.249862 21 6 0 -2.363527 -0.000016 0.322797 22 1 0 -2.199306 -0.000034 1.408417 23 1 0 -3.409065 0.000000 -0.010364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424056 0.000000 3 C 2.393590 2.692082 0.000000 4 C 1.374896 2.393598 1.424071 0.000000 5 H 1.085601 2.178690 3.393794 2.153289 0.000000 6 H 2.153293 3.393798 2.178708 1.085598 2.515199 7 C 2.662023 2.033687 2.833223 3.012279 3.337712 8 H 3.403203 2.369693 3.620072 3.925169 4.050926 9 C 3.012202 2.833299 2.033477 2.661856 3.843898 10 H 3.925192 3.620291 2.369578 3.403112 4.838141 11 H 3.373436 3.776238 1.090030 2.168895 4.289734 12 H 2.168883 1.090024 3.776222 3.373433 2.487740 13 C 2.913767 2.538236 1.512659 2.523550 3.992133 14 H 3.859417 3.298848 2.158917 3.423123 4.943216 15 H 3.470228 3.279515 2.149588 2.984879 4.480233 16 C 2.523578 1.512643 2.538251 2.913819 3.472154 17 H 3.423088 2.158894 3.298719 3.859361 4.315398 18 H 2.985077 2.149593 3.279692 3.470487 3.787161 19 O 2.940376 2.754638 3.721521 3.441494 3.177964 20 O 3.441302 3.721480 2.754567 2.940181 3.993488 21 C 3.278199 3.615900 3.615958 3.278247 3.468857 22 H 2.915622 3.652416 3.652602 2.915750 2.853772 23 H 4.356061 4.609255 4.609270 4.356084 4.463437 6 7 8 9 10 6 H 0.000000 7 C 3.843965 0.000000 8 H 4.838136 1.077895 0.000000 9 C 3.337500 1.445688 2.276944 0.000000 10 H 4.050731 2.276912 2.782434 1.077905 0.000000 11 H 2.487761 3.630592 4.434397 2.482189 2.480698 12 H 4.289724 2.482360 2.480885 3.630651 4.434604 13 C 3.472126 3.077946 3.448825 2.691241 2.757134 14 H 4.315416 3.291241 3.480548 2.737101 2.384488 15 H 3.786962 4.152507 4.508922 3.734815 3.740515 16 C 3.992188 2.691192 2.756869 3.077933 3.449018 17 H 4.943154 2.736793 2.383943 3.291069 3.480594 18 H 4.480524 3.734803 3.740217 4.152532 4.509128 19 O 3.993728 1.417020 2.060640 2.317478 3.273826 20 O 3.177696 2.317447 3.273884 1.417050 2.060642 21 C 3.468933 2.320386 3.228481 2.320422 3.228446 22 H 2.854009 2.950600 3.927144 2.950639 3.927175 23 H 4.463472 3.091054 3.816400 3.091088 3.816309 11 12 13 14 15 11 H 0.000000 12 H 4.855629 0.000000 13 C 2.210622 3.518566 0.000000 14 H 2.507830 4.184578 1.106604 0.000000 15 H 2.589006 4.215200 1.109266 1.762557 0.000000 16 C 3.518569 2.210623 1.543253 2.188804 2.178857 17 H 4.184434 2.507856 2.188804 2.310888 2.893674 18 H 4.215347 2.588988 2.178865 2.893532 2.278928 19 O 4.445445 2.909853 4.305735 4.638123 5.323918 20 O 2.909903 4.445334 3.866533 4.017186 4.800396 21 C 4.048000 4.047807 4.639019 4.971621 5.592263 22 H 4.101833 4.101453 4.817563 5.354794 5.637040 23 H 4.926131 4.925997 5.612713 5.821919 6.598804 16 17 18 19 20 16 C 0.000000 17 H 1.106609 0.000000 18 H 1.109265 1.762548 0.000000 19 O 3.866419 4.016785 4.800345 0.000000 20 O 4.305703 4.637923 5.323955 2.325980 0.000000 21 C 4.638929 4.971298 5.592258 1.451156 1.451151 22 H 4.817449 5.354463 5.637040 2.083409 2.083408 23 H 5.612629 5.821591 6.598790 2.071758 2.071757 21 22 23 21 C 0.000000 22 H 1.097971 0.000000 23 H 1.097336 1.864526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635111 1.0897961 1.0012366 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5437795359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= -0.000017 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173406732988E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.67D-09 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 -0.003410752 0.010455529 0.007911411 2 6 -0.030334600 0.008575907 -0.031010699 3 6 -0.030339674 -0.008584769 -0.031005845 4 6 -0.003411251 -0.010454638 0.007913560 5 1 0.002463511 -0.000605126 0.000907845 6 1 0.002463975 0.000605565 0.000907615 7 6 0.030742965 -0.018574127 0.026414071 8 1 -0.003039340 0.001940004 -0.002582210 9 6 0.030743194 0.018575554 0.026401857 10 1 -0.003038470 -0.001940613 -0.002581400 11 1 -0.000028128 -0.000206152 0.000166553 12 1 -0.000027994 0.000205994 0.000165471 13 6 0.001776432 0.000214741 0.000291847 14 1 0.000747421 -0.000141110 -0.000125051 15 1 -0.000340279 0.000227996 0.000612387 16 6 0.001782603 -0.000213528 0.000291592 17 1 0.000749427 0.000140940 -0.000125213 18 1 -0.000339716 -0.000226944 0.000613544 19 8 0.000143172 0.001451145 -0.001983322 20 8 0.000146049 -0.001447499 -0.001983139 21 6 0.002322231 0.000000895 -0.001008358 22 1 0.000030710 -0.000000010 -0.000045101 23 1 0.000198517 0.000000245 -0.000147414 ------------------------------------------------------------------- Cartesian Forces: Max 0.031010699 RMS 0.010990503 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 = 0.000017664 at pt 28 Maximum DWI gradient std dev = 0.006637200 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 0.632344 -0.683205 1.462076 2 6 0 0.978858 -1.342380 0.235361 3 6 0 0.978888 1.342400 0.234970 4 6 0 0.632369 0.683589 1.461897 5 1 0 0.222283 -1.260474 2.284487 6 1 0 0.222327 1.261100 2.284143 7 6 0 -0.533967 -0.730383 -0.915613 8 1 0 -0.317033 -1.381867 -1.749013 9 6 0 -0.533923 0.730339 -0.915628 10 1 0 -0.317168 1.381735 -1.749157 11 1 0 0.872385 2.426816 0.187070 12 1 0 0.872218 -2.426787 0.187725 13 6 0 2.121987 0.771566 -0.577902 14 1 0 2.070852 1.154520 -1.615149 15 1 0 3.086549 1.140540 -0.174927 16 6 0 2.121878 -0.771833 -0.577791 17 1 0 2.070476 -1.154927 -1.614978 18 1 0 3.086472 -1.140896 -0.174978 19 8 0 -1.711260 -1.162542 -0.250511 20 8 0 -1.711228 1.162501 -0.250483 21 6 0 -2.362501 -0.000016 0.322366 22 1 0 -2.199135 -0.000034 1.408187 23 1 0 -3.408020 0.000001 -0.011128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435066 0.000000 3 C 2.393524 2.684780 0.000000 4 C 1.366794 2.393532 1.435080 0.000000 5 H 1.085241 2.185871 3.398223 2.150397 0.000000 6 H 2.150402 3.398228 2.185887 1.085239 2.521574 7 C 2.648757 1.996978 2.812295 3.002034 3.330698 8 H 3.420605 2.370366 3.610711 3.934135 4.071206 9 C 3.001960 2.812374 1.996770 2.648593 3.843945 10 H 3.934155 3.610928 2.370247 3.420511 4.852068 11 H 3.369791 3.771008 1.090686 2.172931 4.291608 12 H 2.172922 1.090679 3.770992 3.369790 2.485782 13 C 2.914945 2.537106 1.514361 2.527346 3.991407 14 H 3.862105 3.294138 2.156531 3.429172 4.945358 15 H 3.468277 3.282619 2.156618 2.985129 4.474104 16 C 2.527375 1.514343 2.537122 2.914998 3.469851 17 H 3.429141 2.156507 3.294012 3.862052 4.316570 18 H 2.985326 2.156620 3.282793 3.468534 3.777148 19 O 2.941972 2.739553 3.707738 3.439933 3.189732 20 O 3.439741 3.707700 2.739480 2.941777 4.004416 21 C 3.276398 3.601970 3.602026 3.276445 3.481347 22 H 2.913228 3.643769 3.643953 2.913355 2.867032 23 H 4.354497 4.594284 4.594296 4.354519 4.476353 6 7 8 9 10 6 H 0.000000 7 C 3.844012 0.000000 8 H 4.852065 1.079837 0.000000 9 C 3.330489 1.460722 2.281006 0.000000 10 H 4.071010 2.280974 2.763602 1.079848 0.000000 11 H 2.485797 3.627898 4.434997 2.464077 2.501241 12 H 4.291601 2.464244 2.501426 3.627956 4.435200 13 C 3.469821 3.069852 3.457975 2.677613 2.773738 14 H 4.316583 3.290485 3.486140 2.730221 2.402545 15 H 3.776947 4.142114 4.519364 3.718160 3.757880 16 C 3.991463 2.677566 2.773480 3.069843 3.458164 17 H 4.945300 2.729922 2.402013 3.290321 3.486187 18 H 4.474393 3.718151 3.757593 4.142142 4.519566 19 O 4.004656 1.419556 2.058514 2.326264 3.265392 20 O 3.189465 2.326231 3.265452 1.419588 2.058517 21 C 3.481425 2.325847 3.222431 2.325886 3.222396 22 H 2.867269 2.950633 3.926790 2.950677 3.926820 23 H 4.476389 3.100279 3.805785 3.100314 3.805694 11 12 13 14 15 11 H 0.000000 12 H 4.853603 0.000000 13 C 2.210551 3.518178 0.000000 14 H 2.510587 4.184835 1.106865 0.000000 15 H 2.586130 4.214333 1.108562 1.762406 0.000000 16 C 3.518181 2.210552 1.543399 2.188505 2.179462 17 H 4.184695 2.510615 2.188505 2.309447 2.894014 18 H 4.214478 2.586116 2.179470 2.893875 2.281435 19 O 4.444119 2.909420 4.306012 4.640623 5.322487 20 O 2.909468 4.444008 3.866985 4.020759 4.798422 21 C 4.046270 4.046079 4.638583 4.974086 5.589303 22 H 4.100605 4.100227 4.817884 5.357830 5.634324 23 H 4.924488 4.924355 5.612265 5.824417 6.595990 16 17 18 19 20 16 C 0.000000 17 H 1.106870 0.000000 18 H 1.108561 1.762398 0.000000 19 O 3.866874 4.020368 4.798376 0.000000 20 O 4.305982 4.640431 5.322524 2.325043 0.000000 21 C 4.638495 4.973772 5.589299 1.450438 1.450433 22 H 4.817773 5.357507 5.634325 2.083441 2.083442 23 H 5.612184 5.824097 6.595978 2.070701 2.070700 21 22 23 21 C 0.000000 22 H 1.098042 0.000000 23 H 1.097419 1.864366 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668224 1.0927118 1.0035622 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6933488078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000006 0.000000 -0.000112 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250606969752E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.29D-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 -0.003727758 0.009910226 0.008211072 2 6 -0.037042053 0.010710353 -0.036091096 3 6 -0.037046482 -0.010718882 -0.036085139 4 6 -0.003728447 -0.009909588 0.008213794 5 1 0.003055808 -0.000771037 0.001066023 6 1 0.003056179 0.000771312 0.001065852 7 6 0.036743704 -0.020590282 0.031593892 8 1 -0.003347674 0.002415757 -0.002670078 9 6 0.036743496 0.020591303 0.031580180 10 1 -0.003347094 -0.002416457 -0.002669214 11 1 -0.000137114 -0.000308390 0.000093399 12 1 -0.000137176 0.000308281 0.000092340 13 6 0.001669553 0.000167217 0.000203212 14 1 0.000989617 -0.000179701 -0.000156115 15 1 -0.000537339 0.000332139 0.000874784 16 6 0.001676494 -0.000165895 0.000203350 17 1 0.000991541 0.000179542 -0.000156321 18 1 -0.000536620 -0.000330991 0.000875876 19 8 0.000618789 0.001820855 -0.002365178 20 8 0.000622396 -0.001817062 -0.002364915 21 6 0.003111158 0.000001007 -0.001269986 22 1 0.000045168 0.000000032 -0.000055264 23 1 0.000263854 0.000000261 -0.000190468 ------------------------------------------------------------------- Cartesian Forces: Max 0.037046482 RMS 0.012961724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015451 at pt 45 Maximum DWI gradient std dev = 0.004608575 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # 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 0.631081 -0.680028 1.464778 2 6 0 0.965547 -1.338487 0.222677 3 6 0 0.965575 1.338505 0.222288 4 6 0 0.631106 0.680412 1.464599 5 1 0 0.235413 -1.263877 2.289024 6 1 0 0.235458 1.264504 2.288680 7 6 0 -0.520907 -0.737395 -0.904326 8 1 0 -0.330420 -1.371788 -1.759848 9 6 0 -0.520863 0.737352 -0.904346 10 1 0 -0.330552 1.371653 -1.759989 11 1 0 0.871520 2.425450 0.187182 12 1 0 0.871352 -2.425422 0.187833 13 6 0 2.122483 0.771609 -0.577855 14 1 0 2.075252 1.153762 -1.615811 15 1 0 3.083981 1.142068 -0.170877 16 6 0 2.122377 -0.771875 -0.577743 17 1 0 2.074885 -1.154169 -1.615641 18 1 0 3.083908 -1.142419 -0.170923 19 8 0 -1.711024 -1.162043 -0.251140 20 8 0 -1.710991 1.162003 -0.251112 21 6 0 -2.361332 -0.000015 0.321903 22 1 0 -2.198921 -0.000034 1.407948 23 1 0 -3.406836 0.000002 -0.011966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445079 0.000000 3 C 2.393771 2.676992 0.000000 4 C 1.360439 2.393779 1.445092 0.000000 5 H 1.084811 2.192819 3.402488 2.148607 0.000000 6 H 2.148612 3.402494 2.192834 1.084809 2.528381 7 C 2.634961 1.959845 2.790744 2.991507 3.323656 8 H 3.435292 2.368764 3.599188 3.941208 4.089643 9 C 2.991435 2.790824 1.959640 2.634800 3.843759 10 H 3.941225 3.599402 2.368643 3.435196 4.864241 11 H 3.366608 3.765278 1.091571 2.175948 4.293426 12 H 2.175941 1.091564 3.765263 3.366608 2.483668 13 C 2.916140 2.536111 1.516587 2.530640 3.990392 14 H 3.865029 3.289801 2.155023 3.434902 4.947497 15 H 3.465850 3.285697 2.163518 2.984042 4.466993 16 C 2.530670 1.516568 2.536127 2.916194 3.467139 17 H 3.434874 2.154998 3.289677 3.864979 4.317650 18 H 2.984239 2.163520 3.285869 3.466105 3.765636 19 O 2.943156 2.723907 3.693380 3.438601 3.201784 20 O 3.438409 3.693343 2.723833 2.942960 4.015679 21 C 3.274617 3.587405 3.587460 3.274663 3.494281 22 H 2.911105 3.634581 3.634764 2.911231 2.880898 23 H 4.352928 4.578683 4.578694 4.352950 4.489757 6 7 8 9 10 6 H 0.000000 7 C 3.843823 0.000000 8 H 4.864241 1.081970 0.000000 9 C 3.323451 1.474747 2.283993 0.000000 10 H 4.089446 2.283962 2.743441 1.081981 0.000000 11 H 2.483679 3.624063 4.433351 2.445371 2.519313 12 H 4.293422 2.445533 2.519497 3.624121 4.433550 13 C 3.467107 3.061240 3.465255 2.663653 2.788346 14 H 4.317657 3.289792 3.490904 2.723857 2.419950 15 H 3.765434 4.131047 4.527962 3.700902 3.773198 16 C 3.990449 2.663606 2.788096 3.061233 3.465440 17 H 4.947443 2.723565 2.419430 3.289635 3.490952 18 H 4.467280 3.700894 3.772920 4.131080 4.528160 19 O 4.015920 1.422447 2.055788 2.334708 3.256063 20 O 3.201518 2.334674 3.256126 1.422479 2.055790 21 C 3.494359 2.331207 3.215595 2.331249 3.215558 22 H 2.881136 2.950600 3.925295 2.950647 3.925322 23 H 4.489793 3.109444 3.794896 3.109480 3.794804 11 12 13 14 15 11 H 0.000000 12 H 4.850871 0.000000 13 C 2.210289 3.517472 0.000000 14 H 2.513354 4.184862 1.107080 0.000000 15 H 2.582684 4.213239 1.107858 1.762245 0.000000 16 C 3.517476 2.210291 1.543483 2.188123 2.180229 17 H 4.184726 2.513383 2.188124 2.307932 2.894534 18 H 4.213382 2.582674 2.180237 2.894398 2.284487 19 O 4.442045 2.908176 4.305988 4.643401 5.320475 20 O 2.908224 4.441935 3.867130 4.024688 4.795685 21 C 4.043805 4.043614 4.637840 4.976868 5.585573 22 H 4.098884 4.098507 4.818026 5.361243 5.630820 23 H 4.922071 4.921940 5.611504 5.827244 6.592441 16 17 18 19 20 16 C 0.000000 17 H 1.107085 0.000000 18 H 1.107857 1.762236 0.000000 19 O 3.867023 4.024305 4.795643 0.000000 20 O 4.305959 4.643215 5.320512 2.324046 0.000000 21 C 4.637755 4.976561 5.585571 1.449685 1.449681 22 H 4.817917 5.360926 5.630822 2.083478 2.083479 23 H 5.611425 5.826933 6.592431 2.069621 2.069620 21 22 23 21 C 0.000000 22 H 1.098122 0.000000 23 H 1.097519 1.864193 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705042 1.0958563 1.0060195 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8709938002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337554949631E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-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 -0.003721459 0.008408064 0.007608004 2 6 -0.041698536 0.012342054 -0.038697815 3 6 -0.041701496 -0.012349762 -0.038690039 4 6 -0.003722181 -0.008407713 0.007610591 5 1 0.003492896 -0.000890700 0.001128099 6 1 0.003493181 0.000890853 0.001127966 7 6 0.040445488 -0.020815575 0.034884994 8 1 -0.003308929 0.002754774 -0.002429801 9 6 0.040443828 0.020815675 0.034869747 10 1 -0.003308424 -0.002755458 -0.002428941 11 1 -0.000300578 -0.000422388 -0.000040477 12 1 -0.000300753 0.000422289 -0.000041544 13 6 0.001217151 0.000088056 0.000054300 14 1 0.001208828 -0.000197816 -0.000170998 15 1 -0.000758509 0.000428541 0.001148222 16 6 0.001224696 -0.000086614 0.000054656 17 1 0.001210739 0.000197672 -0.000171251 18 1 -0.000757685 -0.000427304 0.001149311 19 8 0.001308137 0.002107477 -0.002598486 20 8 0.001312327 -0.002103530 -0.002598256 21 6 0.003835155 0.000001059 -0.001478418 22 1 0.000061651 0.000000071 -0.000063560 23 1 0.000324473 0.000000273 -0.000226305 ------------------------------------------------------------------- Cartesian Forces: Max 0.041701496 RMS 0.014123666 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 = 0.000011424 at pt 45 Maximum DWI gradient std dev = 0.003372836 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # 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 0.629927 -0.677581 1.467039 2 6 0 0.951796 -1.334375 0.210190 3 6 0 0.951824 1.334390 0.209805 4 6 0 0.629952 0.677966 1.466861 5 1 0 0.249197 -1.267458 2.293388 6 1 0 0.249244 1.268085 2.293044 7 6 0 -0.507718 -0.743883 -0.892887 8 1 0 -0.342424 -1.361213 -1.768714 9 6 0 -0.507674 0.743839 -0.892912 10 1 0 -0.342554 1.361076 -1.768852 11 1 0 0.870023 2.423726 0.186719 12 1 0 0.869854 -2.423698 0.187366 13 6 0 2.122766 0.771622 -0.577861 14 1 0 2.080177 1.153019 -1.616467 15 1 0 3.080713 1.143844 -0.166031 16 6 0 2.122663 -0.771887 -0.577749 17 1 0 2.079816 -1.153426 -1.616298 18 1 0 3.080642 -1.144190 -0.166073 19 8 0 -1.710619 -1.161514 -0.251774 20 8 0 -1.710585 1.161475 -0.251747 21 6 0 -2.360012 -0.000015 0.321407 22 1 0 -2.198653 -0.000034 1.407696 23 1 0 -3.405501 0.000003 -0.012879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454182 0.000000 3 C 2.394219 2.668765 0.000000 4 C 1.355547 2.394226 1.454195 0.000000 5 H 1.084325 2.199508 3.406554 2.147741 0.000000 6 H 2.147748 3.406560 2.199523 1.084323 2.535543 7 C 2.620665 1.922405 2.768648 2.980664 3.316535 8 H 3.447161 2.364696 3.585511 3.946227 4.106030 9 C 2.980595 2.768729 1.922204 2.620508 3.843264 10 H 3.946243 3.585722 2.364573 3.447063 4.874541 11 H 3.363774 3.759063 1.092647 2.178090 4.295150 12 H 2.178085 1.092640 3.759049 3.363775 2.481418 13 C 2.917255 2.535235 1.519287 2.533408 3.989007 14 H 3.868117 3.285886 2.154378 3.440311 4.949561 15 H 3.462782 3.288677 2.170191 2.981545 4.458766 16 C 2.533439 1.519266 2.535253 2.917309 3.463942 17 H 3.440287 2.154351 3.285764 3.868071 4.318543 18 H 2.981742 2.170192 3.288847 3.463035 3.752496 19 O 2.943920 2.707720 3.678477 3.437392 3.214025 20 O 3.437201 3.678440 2.707647 2.943723 4.027179 21 C 3.272812 3.572248 3.572302 3.272858 3.507576 22 H 2.909202 3.624888 3.625070 2.909328 2.895304 23 H 4.351317 4.562495 4.562505 4.351338 4.503570 6 7 8 9 10 6 H 0.000000 7 C 3.843327 0.000000 8 H 4.874541 1.084200 0.000000 9 C 3.316334 1.487723 2.285953 0.000000 10 H 4.105833 2.285923 2.722288 1.084212 0.000000 11 H 2.481427 3.619042 4.429391 2.426040 2.534527 12 H 4.295148 2.426196 2.534707 3.619099 4.429586 13 C 3.463907 3.052121 3.470486 2.649386 2.800664 14 H 4.318545 3.289225 3.494786 2.718075 2.436418 15 H 3.752293 4.119304 4.534508 3.683053 3.786156 16 C 3.989065 2.649339 2.800420 3.052118 3.470670 17 H 4.949511 2.717789 2.435909 3.289074 3.494835 18 H 4.459052 3.683047 3.785887 4.119341 4.534703 19 O 4.027420 1.425628 2.052546 2.342756 3.246011 20 O 3.213760 2.342721 3.246076 1.425661 2.052549 21 C 3.507654 2.336417 3.208135 2.336460 3.208097 22 H 2.895542 2.950467 3.922751 2.950518 3.922776 23 H 4.503606 3.118482 3.783954 3.118518 3.783861 11 12 13 14 15 11 H 0.000000 12 H 4.847424 0.000000 13 C 2.209841 3.516451 0.000000 14 H 2.516078 4.184686 1.107240 0.000000 15 H 2.578697 4.211905 1.107165 1.762079 0.000000 16 C 3.516456 2.209844 1.543509 2.187693 2.181146 17 H 4.184553 2.516108 2.187694 2.306445 2.895258 18 H 4.212046 2.578690 2.181154 2.895124 2.288035 19 O 4.439137 2.905993 4.305600 4.646459 5.317790 20 O 2.906040 4.439026 3.866901 4.028947 4.792097 21 C 4.040518 4.040327 4.636745 4.979971 5.580994 22 H 4.096604 4.096229 4.817940 5.365023 5.626435 23 H 4.918778 4.918647 5.610378 5.830403 6.588080 16 17 18 19 20 16 C 0.000000 17 H 1.107245 0.000000 18 H 1.107164 1.762070 0.000000 19 O 3.866797 4.028572 4.792060 0.000000 20 O 4.305573 4.646279 5.317828 2.322989 0.000000 21 C 4.636662 4.979671 5.580994 1.448906 1.448902 22 H 4.817833 5.364713 5.626438 2.083520 2.083521 23 H 5.610302 5.830099 6.588073 2.068530 2.068529 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.097632 1.864005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746001 1.0992471 1.0086264 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0795632367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000064 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429864521819E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.04D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003532465 0.006707276 0.006538598 2 6 -0.044686821 0.013482539 -0.039626210 3 6 -0.044687602 -0.013489033 -0.039616220 4 6 -0.003533148 -0.006707258 0.006540954 5 1 0.003807985 -0.000969645 0.001118418 6 1 0.003808193 0.000969685 0.001118301 7 6 0.042375917 -0.019979497 0.036751747 8 1 -0.003034581 0.002960802 -0.002018706 9 6 0.042372292 0.019978353 0.036734970 10 1 -0.003034109 -0.002961472 -0.002017940 11 1 -0.000492930 -0.000529625 -0.000204833 12 1 -0.000493161 0.000529550 -0.000205912 13 6 0.000531151 0.000000633 -0.000102080 14 1 0.001397453 -0.000194937 -0.000169307 15 1 -0.000984982 0.000507849 0.001415114 16 6 0.000539121 0.000000939 -0.000101580 17 1 0.001399389 0.000194813 -0.000169607 18 1 -0.000984094 -0.000506535 0.001416248 19 8 0.002141576 0.002323352 -0.002719244 20 8 0.002146111 -0.002319284 -0.002719096 21 6 0.004484560 0.000001112 -0.001637259 22 1 0.000080147 0.000000109 -0.000070276 23 1 0.000379997 0.000000276 -0.000256078 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687602 RMS 0.014712146 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 = 0.000008358 at pt 45 Maximum DWI gradient std dev = 0.002542071 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54698 # 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 0.628877 -0.675715 1.468876 2 6 0 0.937664 -1.330078 0.197908 3 6 0 0.937691 1.330091 0.197526 4 6 0 0.628901 0.676100 1.468698 5 1 0 0.263634 -1.271181 2.297513 6 1 0 0.263681 1.271808 2.297168 7 6 0 -0.494465 -0.749857 -0.881325 8 1 0 -0.352854 -1.350307 -1.775654 9 6 0 -0.494422 0.749813 -0.881355 10 1 0 -0.352983 1.350168 -1.775788 11 1 0 0.867831 2.421669 0.185644 12 1 0 0.867661 -2.421641 0.186287 13 6 0 2.122805 0.771608 -0.577912 14 1 0 2.085619 1.152339 -1.617076 15 1 0 3.076700 1.145833 -0.160344 16 6 0 2.122704 -0.771873 -0.577800 17 1 0 2.085265 -1.152747 -1.616908 18 1 0 3.076633 -1.146175 -0.160382 19 8 0 -1.710019 -1.160955 -0.252411 20 8 0 -1.709984 1.160916 -0.252383 21 6 0 -2.358533 -0.000015 0.320882 22 1 0 -2.198320 -0.000033 1.407428 23 1 0 -3.404003 0.000004 -0.013871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462498 0.000000 3 C 2.394777 2.660169 0.000000 4 C 1.351815 2.394784 1.462510 0.000000 5 H 1.083799 2.205930 3.410412 2.147616 0.000000 6 H 2.147622 3.410418 2.205943 1.083797 2.542989 7 C 2.605923 1.884778 2.746119 2.969497 3.309305 8 H 3.456275 2.358132 3.569801 3.949175 4.120316 9 C 2.969430 2.746201 1.884584 2.605771 3.842430 10 H 3.949189 3.570008 2.358010 3.456177 4.882977 11 H 3.361186 3.752416 1.093876 2.179525 4.296764 12 H 2.179521 1.093868 3.752403 3.361188 2.479049 13 C 2.918203 2.534470 1.522400 2.535643 3.987176 14 H 3.871302 3.282432 2.154556 3.445408 4.951473 15 H 3.458936 3.291497 2.176552 2.977608 4.449310 16 C 2.535675 1.522378 2.534490 2.918258 3.460184 17 H 3.445387 2.154528 3.282313 3.871259 4.319150 18 H 2.977806 2.176553 3.291665 3.459188 3.737625 19 O 2.944269 2.691025 3.663076 3.436209 3.226386 20 O 3.436018 3.663039 2.690952 2.944071 4.038841 21 C 3.270944 3.556558 3.556613 3.270990 3.521178 22 H 2.907466 3.614740 3.614922 2.907591 2.910203 23 H 4.349627 4.545771 4.545782 4.349647 4.517739 6 7 8 9 10 6 H 0.000000 7 C 3.842490 0.000000 8 H 4.882978 1.086471 0.000000 9 C 3.309110 1.499670 2.286988 0.000000 10 H 4.120120 2.286960 2.700475 1.086482 0.000000 11 H 2.479055 3.612873 4.423185 2.406102 2.546707 12 H 4.296764 2.406251 2.546885 3.612928 4.423376 13 C 3.460149 3.042535 3.473614 2.634850 2.810545 14 H 4.319148 3.288846 3.497789 2.712918 2.451755 15 H 3.737421 4.106905 4.538918 3.664642 3.796595 16 C 3.987235 2.634802 2.810307 3.042536 3.473796 17 H 4.951427 2.712639 2.451256 3.288702 3.497839 18 H 4.449595 3.664637 3.796334 4.106946 4.539111 19 O 4.039082 1.429023 2.048907 2.350379 3.235423 20 O 3.226122 2.350343 3.235491 1.429056 2.048910 21 C 3.521256 2.341434 3.200234 2.341479 3.200195 22 H 2.910441 2.950211 3.919310 2.950264 3.919333 23 H 4.517775 3.127328 3.773160 3.127363 3.773065 11 12 13 14 15 11 H 0.000000 12 H 4.843310 0.000000 13 C 2.209226 3.515143 0.000000 14 H 2.518731 4.184360 1.107340 0.000000 15 H 2.574212 4.210330 1.106491 1.761917 0.000000 16 C 3.515148 2.209230 1.543481 2.187250 2.182195 17 H 4.184231 2.518763 2.187250 2.305086 2.896203 18 H 4.210469 2.574209 2.182203 2.896072 2.292008 19 O 4.435358 2.902796 4.304799 4.649786 5.314361 20 O 2.902843 4.435246 3.866239 4.033493 4.787593 21 C 4.036368 4.036177 4.635259 4.983381 5.575509 22 H 4.093736 4.093362 4.817585 5.369144 5.621099 23 H 4.914553 4.914422 5.608844 5.833875 6.582848 16 17 18 19 20 16 C 0.000000 17 H 1.107344 0.000000 18 H 1.106490 1.761908 0.000000 19 O 3.866139 4.033126 4.787560 0.000000 20 O 4.304773 4.649611 5.314399 2.321871 0.000000 21 C 4.635179 4.983088 5.575512 1.448108 1.448105 22 H 4.817480 5.368841 5.621103 2.083564 2.083566 23 H 5.608770 5.833578 6.582844 2.067440 2.067439 21 22 23 21 C 0.000000 22 H 1.098294 0.000000 23 H 1.097755 1.863803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791201 1.1028923 1.0113938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3203532479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524410184111E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003244404 0.005163072 0.005276662 2 6 -0.046268753 0.014142675 -0.039369673 3 6 -0.046266821 -0.014147628 -0.039357299 4 6 -0.003244995 -0.005163423 0.005278850 5 1 0.004026306 -0.001013801 0.001056920 6 1 0.004026437 0.001013740 0.001056839 7 6 0.042893411 -0.018547501 0.037488978 8 1 -0.002617095 0.003049889 -0.001545095 9 6 0.042887458 0.018544872 0.037470702 10 1 -0.002616646 -0.003050544 -0.001544498 11 1 -0.000693610 -0.000617636 -0.000375578 12 1 -0.000693885 0.000617586 -0.000376676 13 6 -0.000300329 -0.000081708 -0.000233505 14 1 0.001550470 -0.000173377 -0.000151762 15 1 -0.001203587 0.000565275 0.001662370 16 6 -0.000292131 0.000083435 -0.000232918 17 1 0.001552462 0.000173275 -0.000152095 18 1 -0.001202685 -0.000563905 0.001663582 19 8 0.003058288 0.002476682 -0.002754078 20 8 0.003063011 -0.002472540 -0.002754091 21 6 0.005056065 0.000001140 -0.001751005 22 1 0.000100573 0.000000147 -0.000075706 23 1 0.000430459 0.000000272 -0.000280924 ------------------------------------------------------------------- Cartesian Forces: Max 0.046268753 RMS 0.014867706 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 = 0.000006535 at pt 45 Maximum DWI gradient std dev = 0.002016591 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # 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 0.627924 -0.674293 1.470312 2 6 0 0.923207 -1.325639 0.185830 3 6 0 0.923236 1.325651 0.185452 4 6 0 0.627948 0.674677 1.470135 5 1 0 0.278753 -1.275021 2.301350 6 1 0 0.278801 1.275648 2.301005 7 6 0 -0.481212 -0.755342 -0.869666 8 1 0 -0.361615 -1.339204 -1.780801 9 6 0 -0.481172 0.755296 -0.869703 10 1 0 -0.361742 1.339062 -1.780934 11 1 0 0.864903 2.419321 0.183952 12 1 0 0.864732 -2.419294 0.184591 13 6 0 2.122572 0.771570 -0.577998 14 1 0 2.091568 1.151767 -1.617600 15 1 0 3.071906 1.147996 -0.153781 16 6 0 2.122473 -0.771835 -0.577886 17 1 0 2.091222 -1.152176 -1.617433 18 1 0 3.071842 -1.148333 -0.153814 19 8 0 -1.709200 -1.160366 -0.253049 20 8 0 -1.709164 1.160329 -0.253021 21 6 0 -2.356886 -0.000014 0.320326 22 1 0 -2.197906 -0.000033 1.407141 23 1 0 -3.402326 0.000005 -0.014948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470149 0.000000 3 C 2.395380 2.651289 0.000000 4 C 1.348969 2.395387 1.470161 0.000000 5 H 1.083245 2.212082 3.414070 2.148063 0.000000 6 H 2.148070 3.414076 2.212094 1.083243 2.550669 7 C 2.590801 1.847080 2.723284 2.958016 3.301962 8 H 3.462807 2.349167 3.552245 3.950131 4.132571 9 C 2.957953 2.723365 1.846894 2.590654 3.841256 10 H 3.950144 3.552447 2.349047 3.462708 4.889653 11 H 3.358768 3.745414 1.095226 2.180412 4.298268 12 H 2.180409 1.095218 3.745401 3.358771 2.476569 13 C 2.918915 2.533810 1.525866 2.537349 3.984827 14 H 3.874525 3.279476 2.155512 3.450204 4.953157 15 H 3.454195 3.294103 2.182527 2.972215 4.438511 16 C 2.537382 1.525844 2.533831 2.918971 3.455792 17 H 3.450186 2.155482 3.279361 3.874485 4.319374 18 H 2.972413 2.182528 3.294269 3.454445 3.720917 19 O 2.944212 2.673854 3.647229 3.434968 3.238835 20 O 3.434776 3.647190 2.673783 2.944014 4.050623 21 C 3.268977 3.540393 3.540449 3.269022 3.535066 22 H 2.905845 3.604190 3.604371 2.905969 2.925585 23 H 4.347825 4.528562 4.528573 4.347846 4.532248 6 7 8 9 10 6 H 0.000000 7 C 3.841314 0.000000 8 H 4.889654 1.088745 0.000000 9 C 3.301774 1.510638 2.287209 0.000000 10 H 4.132377 2.287184 2.678266 1.088755 0.000000 11 H 2.476573 3.605637 4.414874 2.385599 2.555855 12 H 4.298269 2.385741 2.556029 3.605692 4.415061 13 C 3.455755 3.032527 3.474664 2.620084 2.817963 14 H 4.319367 3.288718 3.499954 2.708419 2.465865 15 H 3.720713 4.093878 4.541192 3.645699 3.804481 16 C 3.984887 2.620035 2.817730 3.032533 3.474843 17 H 4.953115 2.708145 2.465376 3.288581 3.500005 18 H 4.438795 3.645694 3.804227 4.093924 4.541383 19 O 4.050864 1.432556 2.044993 2.357557 3.224471 20 O 3.238572 2.357522 3.224541 1.432589 2.044996 21 C 3.535144 2.346221 3.192064 2.346266 3.192024 22 H 2.925821 2.949811 3.915140 2.949867 3.915163 23 H 4.532283 3.135920 3.762664 3.135954 3.762569 11 12 13 14 15 11 H 0.000000 12 H 4.838615 0.000000 13 C 2.208480 3.513590 0.000000 14 H 2.521307 4.183957 1.107376 0.000000 15 H 2.569279 4.208524 1.105844 1.761772 0.000000 16 C 3.513596 2.208485 1.543405 2.186825 2.183355 17 H 4.183830 2.521341 2.186826 2.303943 2.897380 18 H 4.208660 2.569280 2.183363 2.897251 2.296329 19 O 4.430703 2.898543 4.303539 4.653364 5.310119 20 O 2.898590 4.430591 3.865092 4.038280 4.782115 21 C 4.031340 4.031148 4.633344 4.987074 5.569065 22 H 4.090264 4.089890 4.816916 5.373574 5.614746 23 H 4.909367 4.909236 5.606856 5.837629 6.576688 16 17 18 19 20 16 C 0.000000 17 H 1.107381 0.000000 18 H 1.105843 1.761764 0.000000 19 O 3.864996 4.037922 4.782087 0.000000 20 O 4.303514 4.653195 5.310158 2.320695 0.000000 21 C 4.633266 4.986788 5.569070 1.447299 1.447297 22 H 4.816814 5.373277 5.614751 2.083612 2.083614 23 H 5.606785 5.837340 6.576687 2.066356 2.066356 21 22 23 21 C 0.000000 22 H 1.098381 0.000000 23 H 1.097885 1.863589 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840503 1.1067966 1.0143292 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5937201236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000130 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618765092095E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002899193 0.003887089 0.003975636 2 6 -0.046594517 0.014329264 -0.038188904 3 6 -0.046589479 -0.014332445 -0.038174090 4 6 -0.002899640 -0.003887804 0.003977825 5 1 0.004163597 -0.001028228 0.000958873 6 1 0.004163659 0.001028066 0.000958838 7 6 0.042209709 -0.016776322 0.037253796 8 1 -0.002127199 0.003041074 -0.001077878 9 6 0.042201294 0.016772078 0.037234095 10 1 -0.002126813 -0.003041758 -0.001077518 11 1 -0.000886930 -0.000678379 -0.000535292 12 1 -0.000887238 0.000678377 -0.000536410 13 6 -0.001210252 -0.000151992 -0.000322214 14 1 0.001664571 -0.000136551 -0.000119785 15 1 -0.001404847 0.000598721 0.001880338 16 6 -0.001202036 0.000153896 -0.000321564 17 1 0.001666634 0.000136473 -0.000120138 18 1 -0.001403975 -0.000597315 0.001881659 19 8 0.004005517 0.002570712 -0.002720678 20 8 0.004010243 -0.002566565 -0.002720901 21 6 0.005548400 0.000001163 -0.001824068 22 1 0.000122710 0.000000185 -0.000080049 23 1 0.000475783 0.000000260 -0.000301572 ------------------------------------------------------------------- Cartesian Forces: Max 0.046594517 RMS 0.014661856 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= -0.0010564410 Current lowest Hessian eigenvalue = 0.0005782224 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005583 at pt 67 Maximum DWI gradient std dev = 0.001685303 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # 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 0.627065 -0.673203 1.471373 2 6 0 0.908475 -1.321104 0.173958 3 6 0 0.908506 1.321116 0.173586 4 6 0 0.627089 0.673587 1.471197 5 1 0 0.294626 -1.278965 2.304866 6 1 0 0.294673 1.279591 2.304521 7 6 0 -0.468022 -0.760365 -0.857941 8 1 0 -0.368689 -1.327990 -1.784344 9 6 0 -0.467985 0.760317 -0.857984 10 1 0 -0.368815 1.327845 -1.784476 11 1 0 0.861203 2.416736 0.181656 12 1 0 0.861031 -2.416708 0.182290 13 6 0 2.122037 0.771512 -0.578106 14 1 0 2.098020 1.151345 -1.617995 15 1 0 3.066282 1.150295 -0.146294 16 6 0 2.121941 -0.771776 -0.577994 17 1 0 2.097682 -1.151754 -1.617830 18 1 0 3.066222 -1.150626 -0.146322 19 8 0 -1.708134 -1.159748 -0.253687 20 8 0 -1.708097 1.159711 -0.253660 21 6 0 -2.355055 -0.000014 0.319740 22 1 0 -2.197396 -0.000032 1.406834 23 1 0 -3.400446 0.000006 -0.016124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477245 0.000000 3 C 2.395990 2.642220 0.000000 4 C 1.346790 2.395997 1.477256 0.000000 5 H 1.082670 2.217961 3.417547 2.148952 0.000000 6 H 2.148959 3.417553 2.217972 1.082668 2.558556 7 C 2.575367 1.809417 2.700266 2.946247 3.294530 8 H 3.466982 2.337979 3.533055 3.949232 4.142949 9 C 2.946187 2.700346 1.809243 2.575227 3.839774 10 H 3.949243 3.533252 2.337863 3.466884 4.894725 11 H 3.356473 3.738147 1.096671 2.180893 4.299679 12 H 2.180891 1.096662 3.738136 3.356476 2.473985 13 C 2.919333 2.533254 1.529628 2.538524 3.981886 14 H 3.877742 3.277060 2.157204 3.454707 4.954541 15 H 3.448445 3.296439 2.188036 2.965331 4.426236 16 C 2.538558 1.529605 2.533277 2.919390 3.450681 17 H 3.454692 2.157173 3.276949 3.877705 4.319113 18 H 2.965528 2.188039 3.296602 3.448694 3.702234 19 O 2.943758 2.656231 3.630985 3.433600 3.251377 20 O 3.433408 3.630944 2.656163 2.943559 4.062523 21 C 3.266876 3.523799 3.523858 3.266921 3.549260 22 H 2.904291 3.593279 3.593461 2.904414 2.941480 23 H 4.345883 4.510905 4.510919 4.345903 4.547121 6 7 8 9 10 6 H 0.000000 7 C 3.839829 0.000000 8 H 4.894726 1.091003 0.000000 9 C 3.294348 1.520682 2.286707 0.000000 10 H 4.142758 2.286685 2.655835 1.091013 0.000000 11 H 2.473987 3.597439 4.404630 2.364596 2.562090 12 H 4.299680 2.364728 2.562259 3.597492 4.404812 13 C 3.450643 3.022145 3.473706 2.605124 2.822973 14 H 4.319101 3.288904 3.501347 2.704608 2.478738 15 H 3.702030 4.080241 4.541380 3.626242 3.809864 16 C 3.981947 2.605073 2.822745 3.022155 3.473884 17 H 4.954504 2.704340 2.478260 3.288773 3.501398 18 H 4.426518 3.626236 3.809618 4.080293 4.541569 19 O 4.062763 1.436144 2.040914 2.364275 3.213286 20 O 3.251115 2.364241 3.213357 1.436176 2.040918 21 C 3.549338 2.350736 3.183762 2.350781 3.183721 22 H 2.941715 2.949245 3.910404 2.949304 3.910425 23 H 4.547157 3.144190 3.752562 3.144221 3.752467 11 12 13 14 15 11 H 0.000000 12 H 4.833444 0.000000 13 C 2.207646 3.511850 0.000000 14 H 2.523821 4.183561 1.107348 0.000000 15 H 2.563942 4.206497 1.105232 1.761658 0.000000 16 C 3.511856 2.207653 1.543288 2.186451 2.184606 17 H 4.183437 2.523856 2.186451 2.303099 2.898799 18 H 4.206632 2.563946 2.184614 2.898674 2.300921 19 O 4.425184 2.893205 4.301770 4.657177 5.304987 20 O 2.893253 4.425070 3.863404 4.043267 4.775596 21 C 4.025427 4.025234 4.630953 4.991024 5.561591 22 H 4.086179 4.085806 4.815887 5.378277 5.607296 23 H 4.903198 4.903066 5.604361 5.841635 6.569527 16 17 18 19 20 16 C 0.000000 17 H 1.107353 0.000000 18 H 1.105231 1.761649 0.000000 19 O 3.863311 4.042918 4.775572 0.000000 20 O 4.301747 4.657015 5.305026 2.319459 0.000000 21 C 4.630878 4.990746 5.561597 1.446481 1.446480 22 H 4.815787 5.377988 5.607302 2.083662 2.083664 23 H 5.604293 5.841354 6.569528 2.065280 2.065280 21 22 23 21 C 0.000000 22 H 1.098467 0.000000 23 H 1.098019 1.863367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893637 1.1109660 1.0174406 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8996971507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000164 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710831655204E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002514092 0.002878693 0.002720661 2 6 -0.045729781 0.014039596 -0.036200721 3 6 -0.045721438 -0.014040849 -0.036183569 4 6 -0.002514331 -0.002879747 0.002723031 5 1 0.004227998 -0.001016557 0.000836020 6 1 0.004227997 0.001016290 0.000836049 7 6 0.040432199 -0.014794442 0.036107823 8 1 -0.001617634 0.002952201 -0.000659207 9 6 0.040421354 0.014788539 0.036086871 10 1 -0.001617352 -0.002952964 -0.000659129 11 1 -0.001060564 -0.000706416 -0.000671586 12 1 -0.001060904 0.000706481 -0.000672721 13 6 -0.002145891 -0.000206363 -0.000357843 14 1 0.001737126 -0.000088064 -0.000075124 15 1 -0.001580798 0.000607241 0.002061080 16 6 -0.002137878 0.000208470 -0.000357147 17 1 0.001739265 0.000088010 -0.000075478 18 1 -0.001580005 -0.000605826 0.002062531 19 8 0.004934688 0.002604781 -0.002629902 20 8 0.004939253 -0.002600709 -0.002630388 21 6 0.005958934 0.000001175 -0.001859606 22 1 0.000146288 0.000000220 -0.000083417 23 1 0.000515566 0.000000241 -0.000318229 ------------------------------------------------------------------- Cartesian Forces: Max 0.045729781 RMS 0.014123770 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487065 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32048 # 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 0.626299 -0.672361 1.472079 2 6 0 0.893510 -1.316526 0.162302 3 6 0 0.893544 1.316537 0.161935 4 6 0 0.626323 0.672745 1.471904 5 1 0 0.311383 -1.283012 2.308040 6 1 0 0.311430 1.283637 2.307696 7 6 0 -0.454957 -0.764946 -0.846181 8 1 0 -0.374111 -1.316697 -1.786499 9 6 0 -0.454924 0.764896 -0.846231 10 1 0 -0.374237 1.316549 -1.786632 11 1 0 0.856690 2.413977 0.178768 12 1 0 0.856517 -2.413949 0.179399 13 6 0 2.121164 0.771436 -0.578222 14 1 0 2.104987 1.151115 -1.618216 15 1 0 3.059758 1.152691 -0.137807 16 6 0 2.121071 -0.771699 -0.578109 17 1 0 2.104658 -1.151524 -1.618052 18 1 0 3.059701 -1.153016 -0.137829 19 8 0 -1.706792 -1.159099 -0.254327 20 8 0 -1.706753 1.159063 -0.254300 21 6 0 -2.353012 -0.000014 0.319119 22 1 0 -2.196765 -0.000031 1.406501 23 1 0 -3.398329 0.000007 -0.017414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.396584 2.633064 0.000000 4 C 1.345106 2.396591 1.483878 0.000000 5 H 1.082081 2.223553 3.420868 2.150186 0.000000 6 H 2.150193 3.420874 2.223562 1.082079 2.566650 7 C 2.559691 1.771904 2.677186 2.934219 3.287063 8 H 3.469052 2.324799 3.512445 3.946636 4.151661 9 C 2.934164 2.677262 1.771744 2.559559 3.838045 10 H 3.946648 3.512635 2.324689 3.468956 4.898380 11 H 3.354283 3.730721 1.098187 2.181091 4.301033 12 H 2.181089 1.098179 3.730711 3.354286 2.471296 13 C 2.919401 2.532804 1.533629 2.539154 3.978263 14 H 3.880916 3.275236 2.159605 3.458920 4.955550 15 H 3.441551 3.298443 2.192983 2.956877 4.412300 16 C 2.539189 1.533607 2.532828 2.919459 3.444746 17 H 3.458909 2.159575 3.275130 3.880883 4.318255 18 H 2.957073 2.192988 3.298604 3.441798 3.681362 19 O 2.942908 2.638169 3.614388 3.432048 3.264064 20 O 3.431856 3.614342 2.638105 2.942708 4.074579 21 C 3.264607 3.506808 3.506871 3.264652 3.563831 22 H 2.902760 3.582037 3.582221 2.902883 2.957976 23 H 4.343766 4.492821 4.492838 4.343785 4.562438 6 7 8 9 10 6 H 0.000000 7 C 3.838096 0.000000 8 H 4.898381 1.093235 0.000000 9 C 3.286890 1.529842 2.285534 0.000000 10 H 4.151474 2.285515 2.633245 1.093244 0.000000 11 H 2.471297 3.588382 4.392616 2.343165 2.565604 12 H 4.301036 2.343286 2.565767 3.588433 4.392794 13 C 3.444707 3.011423 3.470826 2.590001 2.825673 14 H 4.318239 3.289474 3.502048 2.701531 2.490438 15 H 3.681160 4.065999 4.539550 3.606278 3.812845 16 C 3.978326 2.589948 2.825449 3.011439 3.471003 17 H 4.955519 2.701269 2.489970 3.289351 3.502102 18 H 4.412580 3.606270 3.812606 4.066056 4.539738 19 O 4.074818 1.439701 2.036768 2.370502 3.201951 20 O 3.263802 2.370470 3.202024 1.439731 2.036773 21 C 3.563909 2.354922 3.175426 2.354966 3.175386 22 H 2.958208 2.948485 3.905243 2.948546 3.905264 23 H 4.562472 3.152054 3.742895 3.152083 3.742800 11 12 13 14 15 11 H 0.000000 12 H 4.827925 0.000000 13 C 2.206778 3.509985 0.000000 14 H 2.526305 4.183273 1.107252 0.000000 15 H 2.558236 4.204261 1.104662 1.761590 0.000000 16 C 3.509993 2.206785 1.543134 2.186159 2.185926 17 H 4.183154 2.526341 2.186159 2.302638 2.900473 18 H 4.204394 2.558242 2.185935 2.900352 2.305707 19 O 4.418810 2.886748 4.299432 4.661216 5.298863 20 O 2.886797 4.418695 3.861105 4.048419 4.767939 21 C 4.018611 4.018417 4.628024 4.995210 5.552980 22 H 4.081464 4.081091 4.814436 5.383225 5.598633 23 H 4.896012 4.895879 5.601287 5.845862 6.561255 16 17 18 19 20 16 C 0.000000 17 H 1.107256 0.000000 18 H 1.104661 1.761581 0.000000 19 O 3.861016 4.048080 4.767920 0.000000 20 O 4.299411 4.661061 5.298902 2.318162 0.000000 21 C 4.627951 4.994940 5.552988 1.445656 1.445655 22 H 4.814338 5.382944 5.598639 2.083714 2.083715 23 H 5.601222 5.845591 6.561258 2.064208 2.064208 21 22 23 21 C 0.000000 22 H 1.098550 0.000000 23 H 1.098154 1.863140 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950265 1.1154130 1.0207396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2384655126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000198 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798615856598E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091954 0.002096522 0.001562250 2 6 -0.043678739 0.013259766 -0.033438106 3 6 -0.043667149 -0.013259027 -0.033418971 4 6 -0.002091916 -0.002097896 0.001564956 5 1 0.004221602 -0.000980480 0.000697698 6 1 0.004221546 0.000980110 0.000697820 7 6 0.037596835 -0.012657196 0.034047745 8 1 -0.001127310 0.002797640 -0.000314129 9 6 0.037583781 0.012649685 0.034025872 10 1 -0.001127152 -0.002798515 -0.000314341 11 1 -0.001204140 -0.000697838 -0.000775373 12 1 -0.001204520 0.000697977 -0.000776522 13 6 -0.003062231 -0.000241931 -0.000332268 14 1 0.001765172 -0.000031403 -0.000019452 15 1 -0.001723566 0.000589990 0.002196713 16 6 -0.003054649 0.000244272 -0.000331544 17 1 0.001767387 0.000031372 -0.000019784 18 1 -0.001722903 -0.000588590 0.002198308 19 8 0.005797411 0.002574729 -0.002487558 20 8 0.005801698 -0.002570823 -0.002488367 21 6 0.006280838 0.000001165 -0.001858641 22 1 0.000171064 0.000000254 -0.000085790 23 1 0.000548893 0.000000216 -0.000330516 ------------------------------------------------------------------- Cartesian Forces: Max 0.043678739 RMS 0.013257087 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401465 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # 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 0.625634 -0.671705 1.472444 2 6 0 0.878342 -1.311965 0.150878 3 6 0 0.878381 1.311977 0.150518 4 6 0 0.625658 0.672088 1.472270 5 1 0 0.329243 -1.287175 2.310865 6 1 0 0.329290 1.287798 2.310521 7 6 0 -0.442091 -0.769089 -0.834426 8 1 0 -0.377947 -1.305301 -1.787497 9 6 0 -0.442063 0.769037 -0.834484 10 1 0 -0.378072 1.305148 -1.787631 11 1 0 0.851297 2.411116 0.175297 12 1 0 0.851121 -2.411087 0.175923 13 6 0 2.119903 0.771344 -0.578324 14 1 0 2.112509 1.151123 -1.618202 15 1 0 3.052220 1.155144 -0.128193 16 6 0 2.119813 -0.771606 -0.578211 17 1 0 2.112190 -1.151532 -1.618039 18 1 0 3.052165 -1.155463 -0.128207 19 8 0 -1.705127 -1.158418 -0.254972 20 8 0 -1.705088 1.158384 -0.254944 21 6 0 -2.350714 -0.000013 0.318458 22 1 0 -2.195976 -0.000030 1.406135 23 1 0 -3.395924 0.000008 -0.018845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490077 0.000000 3 C 2.397157 2.623942 0.000000 4 C 1.343793 2.397163 1.490085 0.000000 5 H 1.081481 2.228827 3.424068 2.151701 0.000000 6 H 2.151708 3.424074 2.228833 1.081480 2.574974 7 C 2.543849 1.734670 2.654166 2.921973 3.279669 8 H 3.469269 2.309892 3.490616 3.942508 4.158968 9 C 2.921923 2.654237 1.734527 2.543726 3.836163 10 H 3.942519 3.490798 2.309793 3.469177 4.900827 11 H 3.352208 3.723259 1.099752 2.181116 4.302389 12 H 2.181115 1.099745 3.723250 3.352211 2.468504 13 C 2.919055 2.532467 1.537814 2.539203 3.973837 14 H 3.884018 3.274082 2.162711 3.462834 4.956098 15 H 3.433326 3.300038 2.197237 2.946697 4.396422 16 C 2.539239 1.537793 2.532493 2.919113 3.437835 17 H 3.462826 2.162681 3.273982 3.883990 4.316664 18 H 2.946889 2.197246 3.300195 3.433570 3.657967 19 O 2.941650 2.619657 3.597470 3.430259 3.277005 20 O 3.430067 3.597419 2.619599 2.941450 4.086887 21 C 3.262131 3.489427 3.489495 3.262176 3.578916 22 H 2.901211 3.570472 3.570658 2.901333 2.975233 23 H 4.341436 4.474307 4.474330 4.341456 4.578347 6 7 8 9 10 6 H 0.000000 7 C 3.836210 0.000000 8 H 4.900826 1.095436 0.000000 9 C 3.279506 1.538126 2.283686 0.000000 10 H 4.158787 2.283672 2.610449 1.095444 0.000000 11 H 2.468504 3.578561 4.378967 2.321392 2.566632 12 H 4.302391 2.321499 2.566786 3.578608 4.379139 13 C 3.437796 3.000390 3.466094 2.574742 2.826173 14 H 4.316644 3.290517 3.502149 2.699267 2.501085 15 H 3.657768 4.051129 4.535760 3.585797 3.813547 16 C 3.973901 2.574685 2.825952 3.000411 3.466271 17 H 4.956072 2.699011 2.500628 3.290403 3.502205 18 H 4.396700 3.585785 3.813314 4.051192 4.535947 19 O 4.087124 1.443124 2.032638 2.376184 3.190498 20 O 3.276745 2.376155 3.190573 1.443152 2.032643 21 C 3.578994 2.358699 3.167117 2.358741 3.167076 22 H 2.975464 2.947487 3.899775 2.947549 3.899795 23 H 4.578381 3.159401 3.733650 3.159425 3.733554 11 12 13 14 15 11 H 0.000000 12 H 4.822203 0.000000 13 C 2.205937 3.508071 0.000000 14 H 2.528810 4.183220 1.107083 0.000000 15 H 2.552182 4.201824 1.104144 1.761590 0.000000 16 C 3.508081 2.205945 1.542951 2.185983 2.187296 17 H 4.183105 2.528848 2.185983 2.302655 2.902422 18 H 4.201954 2.552191 2.187305 2.902305 2.310607 19 O 4.411577 2.879107 4.296440 4.665483 5.291596 20 O 2.879158 4.411459 3.858100 4.053711 4.758997 21 C 4.010849 4.010653 4.624460 4.999613 5.543065 22 H 4.076083 4.075711 4.812474 5.388396 5.588572 23 H 4.887742 4.887607 5.597529 5.850286 6.551706 16 17 18 19 20 16 C 0.000000 17 H 1.107088 0.000000 18 H 1.104142 1.761581 0.000000 19 O 3.858014 4.053383 4.758982 0.000000 20 O 4.296420 4.665334 5.291635 2.316802 0.000000 21 C 4.624389 4.999352 5.543074 1.444820 1.444820 22 H 4.812379 5.388123 5.588579 2.083763 2.083765 23 H 5.597466 5.850024 6.551711 2.063129 2.063130 21 22 23 21 C 0.000000 22 H 1.098628 0.000000 23 H 1.098289 1.862913 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010009 1.1201620 1.0242465 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6107981587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880094899640E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626004 0.001491017 0.000535760 2 6 -0.040403485 0.011967133 -0.029888381 3 6 -0.040389074 -0.011964497 -0.029867882 4 6 -0.001625625 -0.001492659 0.000538935 5 1 0.004140904 -0.000919465 0.000551710 6 1 0.004140812 0.000918986 0.000551946 7 6 0.033694672 -0.010382010 0.031026243 8 1 -0.000684901 0.002586899 -0.000057090 9 6 0.033679977 0.010373111 0.031004049 10 1 -0.000684885 -0.002587929 -0.000057580 11 1 -0.001308046 -0.000649563 -0.000839264 12 1 -0.001308462 0.000649783 -0.000840413 13 6 -0.003916401 -0.000255346 -0.000236059 14 1 0.001744603 0.000030018 0.000045642 15 1 -0.001823601 0.000545606 0.002277868 16 6 -0.003909473 0.000257952 -0.000235302 17 1 0.001746878 -0.000030031 0.000045358 18 1 -0.001823117 -0.000544248 0.002279617 19 8 0.006540182 0.002472295 -0.002295325 20 8 0.006544078 -0.002468657 -0.002296513 21 6 0.006499993 0.000001135 -0.001819060 22 1 0.000196887 0.000000286 -0.000086959 23 1 0.000574087 0.000000183 -0.000337301 ------------------------------------------------------------------- Cartesian Forces: Max 0.040403485 RMS 0.012050819 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440423 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # 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 0.625092 -0.671190 1.472468 2 6 0 0.862992 -1.307502 0.139723 3 6 0 0.863037 1.307515 0.139372 4 6 0 0.625116 0.671572 1.472295 5 1 0 0.348570 -1.291478 2.313342 6 1 0 0.348616 1.292099 2.312999 7 6 0 -0.429523 -0.772774 -0.822735 8 1 0 -0.380271 -1.293713 -1.787583 9 6 0 -0.429501 0.772718 -0.822802 10 1 0 -0.380396 1.293556 -1.787720 11 1 0 0.844902 2.408247 0.171233 12 1 0 0.844724 -2.408217 0.171852 13 6 0 2.118173 0.771242 -0.578382 14 1 0 2.120670 1.151434 -1.617868 15 1 0 3.043484 1.157602 -0.117230 16 6 0 2.118085 -0.771503 -0.578269 17 1 0 2.120361 -1.151843 -1.617706 18 1 0 3.043431 -1.157915 -0.117236 19 8 0 -1.703074 -1.157703 -0.255624 20 8 0 -1.703033 1.157669 -0.255597 21 6 0 -2.348088 -0.000013 0.317746 22 1 0 -2.194970 -0.000028 1.405725 23 1 0 -3.393148 0.000008 -0.020456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495894 0.000000 3 C 2.397715 2.615018 0.000000 4 C 1.342761 2.397721 1.495899 0.000000 5 H 1.080876 2.233720 3.427184 2.153463 0.000000 6 H 2.153470 3.427191 2.233724 1.080874 2.583577 7 C 2.527941 1.697897 2.631343 2.909564 3.272531 8 H 3.467884 2.293557 3.467760 3.936998 4.165189 9 C 2.909519 2.631408 1.697776 2.527829 3.834280 10 H 3.937011 3.467932 2.293470 3.467797 4.902295 11 H 3.350292 3.715927 1.101342 2.181080 4.303829 12 H 2.181078 1.101335 3.715919 3.350295 2.465614 13 C 2.918199 2.532258 1.542117 2.538588 3.968423 14 H 3.887015 3.273720 2.166539 3.466418 4.956064 15 H 3.423483 3.301107 2.200606 2.934505 4.378155 16 C 2.538624 1.542098 2.532286 2.918259 3.429719 17 H 3.466415 2.166510 3.273627 3.886992 4.314149 18 H 2.934693 2.200617 3.301259 3.423723 3.631505 19 O 2.939958 2.600661 3.580259 3.428181 3.290399 20 O 3.427988 3.580201 2.600610 2.939759 4.099616 21 C 3.259396 3.471636 3.471711 3.259441 3.594753 22 H 2.899596 3.558564 3.558754 2.899718 2.993527 23 H 4.338845 4.455330 4.455360 4.338865 4.595106 6 7 8 9 10 6 H 0.000000 7 C 3.834323 0.000000 8 H 4.902293 1.097605 0.000000 9 C 3.272380 1.545493 2.281089 0.000000 10 H 4.165016 2.281081 2.587269 1.097611 0.000000 11 H 2.465614 3.568056 4.363773 2.299383 2.565421 12 H 4.303832 2.299474 2.565564 3.568099 4.363939 13 C 3.429681 2.989055 3.459542 2.559372 2.824563 14 H 4.314125 3.292157 3.501750 2.697949 2.510852 15 H 3.631311 4.035575 4.530024 3.564771 3.812082 16 C 3.968489 2.559311 2.824345 2.989082 3.459718 17 H 4.956045 2.697699 2.510407 3.292052 3.501809 18 H 4.378429 3.564753 3.811854 4.035644 4.530211 19 O 4.099852 1.446277 2.028597 2.381219 3.178909 20 O 3.290141 2.381194 3.178987 1.446303 2.028604 21 C 3.594830 2.361938 3.158857 2.361978 3.158816 22 H 2.993755 2.946179 3.894094 2.946243 3.894114 23 H 4.595140 3.166057 3.724766 3.166076 3.724669 11 12 13 14 15 11 H 0.000000 12 H 4.816464 0.000000 13 C 2.205205 3.506206 0.000000 14 H 2.531411 4.183569 1.106835 0.000000 15 H 2.545798 4.199188 1.103691 1.761686 0.000000 16 C 3.506217 2.205213 1.542745 2.185969 2.188690 17 H 4.183460 2.531451 2.185968 2.303277 2.904672 18 H 4.199316 2.545808 2.188699 2.904561 2.315517 19 O 4.403451 2.870156 4.292660 4.669993 5.282954 20 O 2.870209 4.403331 3.854236 4.059128 4.748533 21 C 4.002045 4.001847 4.620105 5.004221 5.531575 22 H 4.069960 4.069589 4.809859 5.393767 5.576818 23 H 4.878260 4.878123 5.592919 5.854886 6.540612 16 17 18 19 20 16 C 0.000000 17 H 1.106839 0.000000 18 H 1.103689 1.761677 0.000000 19 O 3.854154 4.058812 4.748522 0.000000 20 O 4.292641 4.669854 5.282991 2.315372 0.000000 21 C 4.620037 5.003971 5.531584 1.443968 1.443969 22 H 4.809766 5.393505 5.576823 2.083807 2.083808 23 H 5.592859 5.854634 6.540619 2.062025 2.062027 21 22 23 21 C 0.000000 22 H 1.098701 0.000000 23 H 1.098421 1.862692 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072435 1.1252576 1.0279956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0185337032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953150082154E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101542 0.001017080 -0.000326251 2 6 -0.035845648 0.010137807 -0.025523459 3 6 -0.035829367 -0.010133576 -0.025502641 4 6 -0.001100745 -0.001018944 -0.000322532 5 1 0.003976004 -0.000830184 0.000405176 6 1 0.003975896 0.000829597 0.000405547 7 6 0.028701005 -0.007975319 0.026970231 8 1 -0.000312172 0.002323587 0.000104023 9 6 0.028685676 0.007965459 0.026948692 10 1 -0.000312285 -0.002324787 0.000103306 11 1 -0.001362107 -0.000559342 -0.000856157 12 1 -0.001362551 0.000559630 -0.000857283 13 6 -0.004660890 -0.000241525 -0.000055376 14 1 0.001669135 0.000092488 0.000118580 15 1 -0.001867882 0.000471667 0.002291556 16 6 -0.004654825 0.000244425 -0.000054571 17 1 0.001671440 -0.000092489 0.000118373 18 1 -0.001867623 -0.000470376 0.002293451 19 8 0.007096357 0.002283379 -0.002051030 20 8 0.007099798 -0.002280120 -0.002052652 21 6 0.006590367 0.000001083 -0.001734141 22 1 0.000223691 0.000000313 -0.000086480 23 1 0.000588268 0.000000145 -0.000336364 ------------------------------------------------------------------- Cartesian Forces: Max 0.035845648 RMS 0.010489283 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001656104 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # 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 0.624724 -0.670785 1.472133 2 6 0 0.847477 -1.303266 0.128911 3 6 0 0.847530 1.303281 0.128569 4 6 0 0.624749 0.671166 1.471962 5 1 0 0.369969 -1.295953 2.315491 6 1 0 0.370015 1.296570 2.315151 7 6 0 -0.417413 -0.775934 -0.811218 8 1 0 -0.381144 -1.281775 -1.787041 9 6 0 -0.417398 0.775874 -0.811295 10 1 0 -0.381270 1.281610 -1.787182 11 1 0 0.837286 2.405503 0.166534 12 1 0 0.837106 -2.405471 0.167148 13 6 0 2.115833 0.771136 -0.578340 14 1 0 2.129618 1.152147 -1.617072 15 1 0 3.033249 1.159983 -0.104546 16 6 0 2.115748 -0.771396 -0.578227 17 1 0 2.129322 -1.152556 -1.616911 18 1 0 3.033197 -1.160289 -0.104541 19 8 0 -1.700521 -1.156952 -0.256291 20 8 0 -1.700480 1.156919 -0.256265 21 6 0 -2.345013 -0.000012 0.316966 22 1 0 -2.193639 -0.000026 1.405256 23 1 0 -3.389862 0.000009 -0.022305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501299 0.000000 3 C 2.398279 2.606547 0.000000 4 C 1.341951 2.398286 1.501302 0.000000 5 H 1.080272 2.238124 3.430264 2.155461 0.000000 6 H 2.155468 3.430271 2.238125 1.080271 2.592523 7 C 2.512130 1.661886 2.608911 2.897087 3.265991 8 H 3.465155 2.276146 3.444084 3.930255 4.170748 9 C 2.897047 2.608968 1.661790 2.512031 3.832649 10 H 3.930268 3.444243 2.276076 3.465074 4.903072 11 H 3.348629 3.708973 1.102923 2.181109 4.305482 12 H 2.181107 1.102917 3.708967 3.348631 2.462646 13 C 2.916673 2.532207 1.546445 2.537137 3.961711 14 H 3.889855 3.274353 2.171141 3.469597 4.955260 15 H 3.411542 3.301469 2.202781 2.919793 4.356748 16 C 2.537173 1.546428 2.532236 2.916734 3.420015 17 H 3.469598 2.171113 3.274267 3.889838 4.310414 18 H 2.919975 2.202797 3.301615 3.411775 3.601075 19 O 2.937784 2.581101 3.562784 3.425750 3.304590 20 O 3.425556 3.562717 2.581060 2.937587 4.113061 21 C 3.256330 3.453378 3.453461 3.256376 3.611743 22 H 2.897854 3.546247 3.546441 2.897975 3.013310 23 H 4.335921 4.435812 4.435851 4.335942 4.613149 6 7 8 9 10 6 H 0.000000 7 C 3.832688 0.000000 8 H 4.903069 1.099737 0.000000 9 C 3.265854 1.551808 2.277568 0.000000 10 H 4.170586 2.277565 2.563385 1.099742 0.000000 11 H 2.462646 3.556938 4.347073 2.277295 2.562230 12 H 4.305484 2.277368 2.562358 3.556977 4.347230 13 C 3.419978 2.977414 3.451130 2.543925 2.820888 14 H 4.310386 3.294581 3.500969 2.697804 2.519971 15 H 3.600889 4.019232 4.522284 3.543163 3.808543 16 C 3.961779 2.543857 2.820671 2.977447 3.451305 17 H 4.955248 2.697562 2.519539 3.294487 3.501032 18 H 4.357017 3.543138 3.808318 4.019308 4.522470 19 O 4.113296 1.448960 2.024731 2.385424 3.167118 20 O 3.304335 2.385405 3.167200 1.448983 2.024739 21 C 3.611820 2.364423 3.150642 2.364460 3.150600 22 H 3.013535 2.944447 3.888287 2.944511 3.888307 23 H 4.613182 3.171739 3.716134 3.171752 3.716036 11 12 13 14 15 11 H 0.000000 12 H 4.810973 0.000000 13 C 2.204694 3.504530 0.000000 14 H 2.534220 4.184575 1.106491 0.000000 15 H 2.539106 4.196346 1.103329 1.761915 0.000000 16 C 3.504542 2.204702 1.542532 2.186185 2.190069 17 H 4.184473 2.534262 2.186184 2.304703 2.907261 18 H 4.196472 2.539116 2.190079 2.907157 2.320272 19 O 4.394352 2.859659 4.287867 4.674786 5.272551 20 O 2.859715 4.394228 3.849260 4.064660 4.736160 21 C 3.992011 3.991811 4.614693 5.009021 5.518058 22 H 4.062943 4.062571 4.806339 5.399306 5.562866 23 H 4.867324 4.867184 5.587172 5.859638 6.527531 16 17 18 19 20 16 C 0.000000 17 H 1.106496 0.000000 18 H 1.103327 1.761906 0.000000 19 O 3.849182 4.064358 4.736151 0.000000 20 O 4.287849 4.674656 5.272587 2.313872 0.000000 21 C 4.614627 5.008783 5.518066 1.443088 1.443090 22 H 4.806248 5.399056 5.562868 2.083838 2.083838 23 H 5.587115 5.859400 6.527537 2.060869 2.060872 21 22 23 21 C 0.000000 22 H 1.098766 0.000000 23 H 1.098552 1.862493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136945 1.1307794 1.0320462 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4651433553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101557638863 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495618 0.000637491 -0.000983656 2 6 -0.029963463 0.007764919 -0.020338330 3 6 -0.029946955 -0.007759714 -0.020318738 4 6 -0.000494352 -0.000639514 -0.000979407 5 1 0.003707974 -0.000705499 0.000265095 6 1 0.003707881 0.000704813 0.000265613 7 6 0.022623302 -0.005463844 0.021807279 8 1 -0.000027028 0.002004009 0.000165961 9 6 0.022608924 0.005453749 0.021787859 10 1 -0.000027224 -0.002005365 0.000165109 11 1 -0.001353931 -0.000426642 -0.000817821 12 1 -0.001354375 0.000426967 -0.000818888 13 6 -0.005232878 -0.000192456 0.000231110 14 1 0.001528791 0.000151078 0.000197453 15 1 -0.001837201 0.000364437 0.002217827 16 6 -0.005227848 0.000195669 0.000232020 17 1 0.001531068 -0.000151073 0.000197358 18 1 -0.001837198 -0.000363233 0.002219833 19 8 0.007371786 0.001985015 -0.001748219 20 8 0.007374761 -0.001982255 -0.001750328 21 6 0.006505745 0.000001011 -0.001590061 22 1 0.000251363 0.000000332 -0.000083458 23 1 0.000586475 0.000000105 -0.000323612 ------------------------------------------------------------------- Cartesian Forces: Max 0.029963463 RMS 0.008567263 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002176253 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # 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 0.624657 -0.670476 1.471391 2 6 0 0.831816 -1.299489 0.118597 3 6 0 0.831878 1.299507 0.118266 4 6 0 0.624683 0.670856 1.471223 5 1 0 0.394507 -1.300616 2.317371 6 1 0 0.394553 1.301228 2.317035 7 6 0 -0.406062 -0.778423 -0.800124 8 1 0 -0.380597 -1.269245 -1.786257 9 6 0 -0.406055 0.778357 -0.800211 10 1 0 -0.380725 1.269070 -1.786405 11 1 0 0.828037 2.403111 0.161126 12 1 0 0.827854 -2.403077 0.161732 13 6 0 2.112620 0.771044 -0.578075 14 1 0 2.139603 1.153435 -1.615546 15 1 0 3.021014 1.162107 -0.089481 16 6 0 2.112537 -0.771302 -0.577961 17 1 0 2.139323 -1.153844 -1.615386 18 1 0 3.020961 -1.162406 -0.089461 19 8 0 -1.697278 -1.156173 -0.256979 20 8 0 -1.697235 1.156141 -0.256954 21 6 0 -2.341266 -0.000012 0.316096 22 1 0 -2.191765 -0.000024 1.404701 23 1 0 -3.385826 0.000010 -0.024477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506195 0.000000 3 C 2.398900 2.598996 0.000000 4 C 1.341332 2.398908 1.506196 0.000000 5 H 1.079689 2.241840 3.433366 2.157696 0.000000 6 H 2.157702 3.433374 2.241839 1.079688 2.601845 7 C 2.496760 1.627236 2.587224 2.884763 3.260731 8 H 3.461406 2.258170 3.419912 3.922468 4.176306 9 C 2.884728 2.587271 1.627168 2.496675 3.831754 10 H 3.922482 3.420056 2.258119 3.461335 4.903595 11 H 3.347401 3.702846 1.104442 2.181379 4.307544 12 H 2.181376 1.104438 3.702841 3.347403 2.459672 13 C 2.914160 2.532374 1.550634 2.534486 3.953138 14 H 3.892415 3.276338 2.176599 3.472176 4.953338 15 H 3.396647 3.300809 2.203259 2.901642 4.330875 16 C 2.534521 1.550620 2.532404 2.914221 3.408042 17 H 3.472182 2.176576 3.276262 3.892405 4.304939 18 H 2.901815 2.203279 3.300947 3.396871 3.565137 19 O 2.935055 2.560842 3.545110 3.422896 3.320197 20 O 3.422702 3.545032 2.560812 2.934859 4.127735 21 C 3.252834 3.434545 3.434637 3.252881 3.630583 22 H 2.895891 3.533371 3.533570 2.896011 3.035343 23 H 4.332568 4.415616 4.415665 4.332589 4.633227 6 7 8 9 10 6 H 0.000000 7 C 3.831789 0.000000 8 H 4.903590 1.101823 0.000000 9 C 3.260611 1.556780 2.272798 0.000000 10 H 4.176159 2.272800 2.538315 1.101826 0.000000 11 H 2.459674 3.545301 4.328891 2.255432 2.557348 12 H 4.307546 2.255485 2.557458 3.545333 4.329037 13 C 3.408007 2.965453 3.440729 2.528462 2.815113 14 H 4.304908 3.298090 3.499990 2.699228 2.528759 15 H 3.564964 4.001939 4.512370 3.520966 3.803001 16 C 3.953208 2.528388 2.814898 2.965492 3.440903 17 H 4.953336 2.698995 2.528342 3.298008 3.500058 18 H 4.331136 3.520933 3.802779 4.002020 4.512556 19 O 4.127968 1.450841 2.021169 2.388464 3.155036 20 O 3.319946 2.388452 3.155123 1.450860 2.021180 21 C 3.630659 2.365774 3.142462 2.365807 3.142419 22 H 3.035564 2.942090 3.882456 2.942155 3.882476 23 H 4.633261 3.175938 3.707597 3.175944 3.707497 11 12 13 14 15 11 H 0.000000 12 H 4.806188 0.000000 13 C 2.204590 3.503282 0.000000 14 H 2.537412 4.186667 1.106027 0.000000 15 H 2.532201 4.193280 1.103102 1.762338 0.000000 16 C 3.503296 2.204597 1.542346 2.186761 2.191350 17 H 4.186573 2.537456 2.186760 2.307279 2.910223 18 H 4.193402 2.532209 2.191359 2.910128 2.324513 19 O 4.384122 2.847170 4.281657 4.679919 5.259729 20 O 2.847230 4.383994 3.842709 4.070271 4.721224 21 C 3.980389 3.980185 4.607730 5.013968 5.501733 22 H 4.054718 4.054347 4.801425 5.404915 5.545826 23 H 4.854480 4.854337 5.579774 5.864491 6.511704 16 17 18 19 20 16 C 0.000000 17 H 1.106032 0.000000 18 H 1.103099 1.762329 0.000000 19 O 3.842635 4.069985 4.721216 0.000000 20 O 4.281640 4.679802 5.259761 2.312314 0.000000 21 C 4.607667 5.013744 5.501738 1.442167 1.442169 22 H 4.801337 5.404678 5.545824 2.083838 2.083837 23 H 5.579719 5.864268 6.511709 2.059614 2.059618 21 22 23 21 C 0.000000 22 H 1.098823 0.000000 23 H 1.098678 1.862346 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202358 1.1368683 1.0364996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9561397591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106522980788 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222437 0.000323570 -0.001375396 2 6 -0.022818511 0.004906694 -0.014429481 3 6 -0.022804189 -0.004901518 -0.014413172 4 6 0.000224180 -0.000325694 -0.001370793 5 1 0.003303357 -0.000532903 0.000138296 6 1 0.003303322 0.000532146 0.000138954 7 6 0.015608752 -0.002951823 0.015529165 8 1 0.000153301 0.001615139 0.000131210 9 6 0.015597501 0.002942563 0.015513823 10 1 0.000153109 -0.001616575 0.000130365 11 1 -0.001266491 -0.000255837 -0.000713498 12 1 -0.001266880 0.000256141 -0.000714446 13 6 -0.005532251 -0.000096619 0.000654150 14 1 0.001307562 0.000197369 0.000278997 15 1 -0.001701953 0.000219773 0.002023979 16 6 -0.005528349 0.000100140 0.000655284 17 1 0.001309722 -0.000197368 0.000279062 18 1 -0.001702210 -0.000218668 0.002026012 19 8 0.007216300 0.001541357 -0.001375611 20 8 0.007218888 -0.001539239 -0.001378248 21 6 0.006163372 0.000000945 -0.001361123 22 1 0.000279216 0.000000338 -0.000076234 23 1 0.000559816 0.000000069 -0.000291293 ------------------------------------------------------------------- Cartesian Forces: Max 0.022818511 RMS 0.006324442 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003332497 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # 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 0.625234 -0.670269 1.470145 2 6 0 0.816097 -1.296676 0.109160 3 6 0 0.816169 1.296699 0.108841 4 6 0 0.625262 0.670647 1.469981 5 1 0 0.424112 -1.305355 2.319166 6 1 0 0.424158 1.305960 2.318836 7 6 0 -0.396127 -0.779948 -0.790135 8 1 0 -0.378653 -1.255895 -1.785919 9 6 0 -0.396128 0.779874 -0.790232 10 1 0 -0.378783 1.255706 -1.786074 11 1 0 0.816364 2.401536 0.154933 12 1 0 0.816178 -2.401499 0.155531 13 6 0 2.108000 0.771015 -0.577268 14 1 0 2.150969 1.155622 -1.612713 15 1 0 3.005977 1.163520 -0.070900 16 6 0 2.107919 -0.771269 -0.577152 17 1 0 2.150709 -1.156032 -1.612552 18 1 0 3.005922 -1.163808 -0.070861 19 8 0 -1.693002 -1.155415 -0.257689 20 8 0 -1.692957 1.155384 -0.257666 21 6 0 -2.336426 -0.000011 0.315113 22 1 0 -2.188844 -0.000021 1.404027 23 1 0 -3.380590 0.000010 -0.027055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510329 0.000000 3 C 2.399701 2.593375 0.000000 4 C 1.340917 2.399711 1.510327 0.000000 5 H 1.079176 2.244516 3.436558 2.160130 0.000000 6 H 2.160136 3.436567 2.244512 1.079176 2.611315 7 C 2.482755 1.595377 2.567154 2.873253 3.258312 8 H 3.457268 2.240628 3.396093 3.914115 4.183133 9 C 2.873221 2.567188 1.595339 2.482686 3.832667 10 H 3.914127 3.396219 2.240601 3.457208 4.904760 11 H 3.346984 3.698495 1.105798 2.182165 4.310314 12 H 2.182161 1.105796 3.698493 3.346986 2.456942 13 C 2.909947 2.532892 1.554321 2.529785 3.941588 14 H 3.894324 3.280320 2.182966 3.473612 4.949557 15 H 3.377209 3.298570 2.201205 2.878375 4.298114 16 C 2.529819 1.554311 2.532923 2.910009 3.392508 17 H 3.473623 2.182948 3.280256 3.894323 4.296724 18 H 2.878533 2.201226 3.298697 3.377419 3.521080 19 O 2.931722 2.539706 3.527484 3.419604 3.338388 20 O 3.419408 3.527394 2.539687 2.931531 4.144549 21 C 3.248812 3.414990 3.415093 3.248861 3.652495 22 H 2.893552 3.519611 3.519814 2.893672 3.060869 23 H 4.328685 4.394557 4.394617 4.328709 4.656661 6 7 8 9 10 6 H 0.000000 7 C 3.832699 0.000000 8 H 4.904755 1.103819 0.000000 9 C 3.258212 1.559822 2.266286 0.000000 10 H 4.183004 2.266293 2.511601 1.103819 0.000000 11 H 2.456947 3.533430 4.309498 2.234561 2.551237 12 H 4.310316 2.234591 2.551325 3.533453 4.309630 13 C 3.392478 2.953210 3.428213 2.513183 2.807174 14 H 4.296691 3.303145 3.499201 2.702844 2.537660 15 H 3.520926 3.983551 4.500064 3.498420 3.795645 16 C 3.941660 2.513103 2.806960 2.953253 3.428383 17 H 4.949565 2.702626 2.537263 3.303077 3.499274 18 H 4.298361 3.498377 3.795425 3.983634 4.500248 19 O 4.144781 1.451329 2.018191 2.389733 3.142711 20 O 3.338145 2.389728 3.142804 1.451344 2.018205 21 C 3.652573 2.365298 3.134399 2.365326 3.134355 22 H 3.061085 2.938786 3.876824 2.938850 3.876843 23 H 4.656696 3.177679 3.698990 3.177679 3.698887 11 12 13 14 15 11 H 0.000000 12 H 4.803035 0.000000 13 C 2.205230 3.502948 0.000000 14 H 2.541268 4.190641 1.105403 0.000000 15 H 2.525488 4.189971 1.103101 1.763033 0.000000 16 C 3.502964 2.205237 1.542284 2.187956 2.192306 17 H 4.190557 2.541315 2.187955 2.311654 2.913502 18 H 4.190086 2.525493 2.192316 2.913418 2.327327 19 O 4.372536 2.831865 4.273274 4.685413 5.243353 20 O 2.831929 4.372403 3.833687 4.075773 4.702652 21 C 3.966506 3.966299 4.598233 5.018837 5.481248 22 H 4.044624 4.044255 4.794047 5.410195 5.524075 23 H 4.838891 4.838744 5.569722 5.869233 6.491835 16 17 18 19 20 16 C 0.000000 17 H 1.105407 0.000000 18 H 1.103098 1.763026 0.000000 19 O 3.833618 4.075508 4.702644 0.000000 20 O 4.273257 4.685310 5.243378 2.310799 0.000000 21 C 4.598172 5.018631 5.481248 1.441199 1.441203 22 H 4.793962 5.409975 5.524064 2.083769 2.083768 23 H 5.569669 5.869029 6.491835 2.058192 2.058197 21 22 23 21 C 0.000000 22 H 1.098869 0.000000 23 H 1.098798 1.862325 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265301 1.1437607 1.0415177 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4965779439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000464 0.000000 0.000356 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110051377984 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001073715 0.000059262 -0.001399596 2 6 -0.014823253 0.001829005 -0.008204764 3 6 -0.014813921 -0.001825190 -0.008193875 4 6 0.001075816 -0.000061443 -0.001395103 5 1 0.002706578 -0.000295208 0.000028730 6 1 0.002706652 0.000294446 0.000029462 7 6 0.008233631 -0.000751069 0.008400631 8 1 0.000209793 0.001134509 0.000016289 9 6 0.008227756 0.000743948 0.008391397 10 1 0.000209730 -0.001135842 0.000015649 11 1 -0.001075845 -0.000066446 -0.000530599 12 1 -0.001076086 0.000066652 -0.000531347 13 6 -0.005370021 0.000055700 0.001240750 14 1 0.000982237 0.000213440 0.000354786 15 1 -0.001418217 0.000040714 0.001657171 16 6 -0.005367162 -0.000051969 0.001242352 17 1 0.000984129 -0.000213451 0.000355066 18 1 -0.001418669 -0.000039697 0.001659054 19 8 0.006370022 0.000908073 -0.000922049 20 8 0.006372410 -0.000906737 -0.000925208 21 6 0.005414939 0.000000933 -0.001003055 22 1 0.000303999 0.000000317 -0.000061669 23 1 0.000491765 0.000000050 -0.000224072 ------------------------------------------------------------------- Cartesian Forces: Max 0.014823253 RMS 0.003942153 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 = 0.000005906 at pt 28 Maximum DWI gradient std dev = 0.006062210 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # 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 0.627489 -0.670207 1.468316 2 6 0 0.800798 -1.295984 0.101615 3 6 0 0.800879 1.296010 0.101307 4 6 0 0.627519 0.670582 1.468157 5 1 0 0.461500 -1.309387 2.321441 6 1 0 0.461548 1.309980 2.321123 7 6 0 -0.389172 -0.780083 -0.783418 8 1 0 -0.375659 -1.242409 -1.787534 9 6 0 -0.389177 0.780001 -0.783523 10 1 0 -0.375788 1.242201 -1.787698 11 1 0 0.801037 2.401786 0.148302 12 1 0 0.800849 -2.401747 0.148890 13 6 0 2.100985 0.771196 -0.574972 14 1 0 2.163562 1.159155 -1.607295 15 1 0 2.987511 1.163010 -0.047539 16 6 0 2.100908 -0.771445 -0.574854 17 1 0 2.163330 -1.159566 -1.607129 18 1 0 2.987451 -1.163282 -0.047471 19 8 0 -1.687268 -1.154918 -0.258370 20 8 0 -1.687221 1.154889 -0.258350 21 6 0 -2.329776 -0.000009 0.314104 22 1 0 -2.183603 -0.000016 1.403240 23 1 0 -3.373496 0.000011 -0.029739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513111 0.000000 3 C 2.400997 2.591994 0.000000 4 C 1.340789 2.401009 1.513108 0.000000 5 H 1.078854 2.245648 3.439807 2.162391 0.000000 6 H 2.162396 3.439819 2.245645 1.078854 2.619367 7 C 2.473050 1.570180 2.551298 2.864905 3.262508 8 H 3.454603 2.226164 3.375727 3.907100 4.193924 9 C 2.864872 2.551318 1.570167 2.472996 3.837968 10 H 3.907108 3.375832 2.226158 3.454557 4.908837 11 H 3.348088 3.698064 1.106774 2.183848 4.314003 12 H 2.183843 1.106773 3.698063 3.348091 2.455277 13 C 2.902388 2.534065 1.556617 2.521032 3.925041 14 H 3.894287 3.287128 2.189738 3.472253 4.942235 15 H 3.350851 3.294027 2.195724 2.847698 4.255062 16 C 2.521062 1.556611 2.534095 2.902449 3.371286 17 H 3.472268 2.189728 3.287078 3.894296 4.283963 18 H 2.847833 2.195743 3.294138 3.351039 3.466052 19 O 2.928223 2.517928 3.511025 3.416371 3.361025 20 O 3.416172 3.510924 2.517918 2.928038 4.164730 21 C 3.244501 3.394878 3.394990 3.244554 3.679008 22 H 2.890610 3.504342 3.504547 2.890731 3.090973 23 H 4.324493 4.372824 4.372893 4.324521 4.685058 6 7 8 9 10 6 H 0.000000 7 C 3.838002 0.000000 8 H 4.908836 1.105522 0.000000 9 C 3.262428 1.560084 2.257955 0.000000 10 H 4.193820 2.257962 2.484610 1.105520 0.000000 11 H 2.455288 3.522639 4.290947 2.217001 2.545122 12 H 4.314005 2.217012 2.545186 3.522652 4.291060 13 C 3.371262 2.941224 3.414480 2.498895 2.797669 14 H 4.283931 3.309966 3.499663 2.709029 2.547104 15 H 3.465927 3.964734 4.486038 3.477124 3.787638 16 C 3.925113 2.498814 2.797460 2.941267 3.414642 17 H 4.942255 2.708833 2.546738 3.309916 3.499744 18 H 4.255284 3.477074 3.787425 3.964813 4.486214 19 O 4.164963 1.449562 2.016511 2.388459 3.131295 20 O 3.360795 2.388460 3.131395 1.449574 2.016528 21 C 3.679088 2.361993 3.127141 2.362017 3.127096 22 H 3.091185 2.934273 3.872111 2.934335 3.872129 23 H 4.685097 3.175337 3.690593 3.175332 3.690489 11 12 13 14 15 11 H 0.000000 12 H 4.803532 0.000000 13 C 2.207218 3.504553 0.000000 14 H 2.546120 4.197761 1.104590 0.000000 15 H 2.520633 4.186593 1.103464 1.764014 0.000000 16 C 3.504570 2.207225 1.542641 2.190223 2.192314 17 H 4.197691 2.546168 2.190223 2.318721 2.916497 18 H 4.186698 2.520631 2.192324 2.916429 2.326292 19 O 4.359723 2.812680 4.261574 4.690782 5.222145 20 O 2.812747 4.359586 3.820729 4.080221 4.679490 21 C 3.949443 3.949234 4.584414 5.022502 5.454993 22 H 4.031327 4.030962 4.781818 5.413395 5.495254 23 H 4.819434 4.819284 5.555353 5.872931 6.466475 16 17 18 19 20 16 C 0.000000 17 H 1.104593 0.000000 18 H 1.103462 1.764008 0.000000 19 O 3.820666 4.079985 4.679481 0.000000 20 O 4.261556 4.690698 5.222159 2.309807 0.000000 21 C 4.584356 5.022321 5.454983 1.440263 1.440267 22 H 4.781735 5.413197 5.495229 2.083529 2.083526 23 H 5.555303 5.872753 6.466468 2.056574 2.056582 21 22 23 21 C 0.000000 22 H 1.098901 0.000000 23 H 1.098899 1.862599 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313880 1.1516435 1.0471912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0648644535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000580 0.000000 0.000477 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112172541779 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001929682 -0.000134475 -0.000936001 2 6 -0.007441894 -0.000590379 -0.002937059 3 6 -0.007438778 0.000591843 -0.002932095 4 6 0.001931784 0.000132224 -0.000932519 5 1 0.001867479 -0.000003517 -0.000070583 6 1 0.001867707 0.000002861 -0.000069956 7 6 0.002224278 0.000412805 0.001716665 8 1 0.000134355 0.000564715 -0.000118978 9 6 0.002223980 -0.000417002 0.001713860 10 1 0.000134525 -0.000565620 -0.000119241 11 1 -0.000765443 0.000076715 -0.000276650 12 1 -0.000765434 -0.000076657 -0.000277133 13 6 -0.004392926 0.000229744 0.001886892 14 1 0.000549263 0.000161884 0.000394145 15 1 -0.000953326 -0.000121459 0.001073559 16 6 -0.004390668 -0.000226117 0.001889276 17 1 0.000550695 -0.000161897 0.000394684 18 1 -0.000953800 0.000122428 0.001074990 19 8 0.004475360 0.000128510 -0.000434274 20 8 0.004477790 -0.000127994 -0.000437800 21 6 0.004064487 0.000001053 -0.000469690 22 1 0.000313162 0.000000262 -0.000034956 23 1 0.000357723 0.000000072 -0.000097136 ------------------------------------------------------------------- Cartesian Forces: Max 0.007441894 RMS 0.001983368 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 = 0.000003535 at pt 33 Maximum DWI gradient std dev = 0.012544110 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12182 # 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 0.633376 -0.670310 1.466420 2 6 0 0.787400 -1.298473 0.097482 3 6 0 0.787485 1.298501 0.097183 4 6 0 0.633411 0.670679 1.466269 5 1 0 0.504212 -1.310572 2.324939 6 1 0 0.504270 1.311150 2.324635 7 6 0 -0.387113 -0.779289 -0.784280 8 1 0 -0.373591 -1.233448 -1.793044 9 6 0 -0.387116 0.779199 -0.784388 10 1 0 -0.373711 1.233223 -1.793213 11 1 0 0.782636 2.404651 0.143357 12 1 0 0.782452 -2.404611 0.143932 13 6 0 2.091557 0.771805 -0.569409 14 1 0 2.174080 1.163116 -1.598156 15 1 0 2.968683 1.159547 -0.022424 16 6 0 2.091486 -0.772044 -0.569283 17 1 0 2.173885 -1.163529 -1.597977 18 1 0 2.968618 -1.159792 -0.022316 19 8 0 -1.680998 -1.155267 -0.258950 20 8 0 -1.680946 1.155238 -0.258938 21 6 0 -2.321318 -0.000006 0.313755 22 1 0 -2.173842 -0.000009 1.402757 23 1 0 -3.365169 0.000015 -0.029842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514036 0.000000 3 C 2.403077 2.596974 0.000000 4 C 1.340989 2.403091 1.514033 0.000000 5 H 1.078737 2.245419 3.442442 2.163183 0.000000 6 H 2.163188 3.442456 2.245420 1.078737 2.621722 7 C 2.473646 1.557734 2.544380 2.865108 3.277799 8 H 3.457632 2.219509 3.366278 3.906773 4.211208 9 C 2.865069 2.544387 1.557732 2.473602 3.850912 10 H 3.906773 3.366362 2.219512 3.457596 4.919433 11 H 3.350845 3.703411 1.107124 2.186098 4.317372 12 H 2.186092 1.107124 3.703410 3.350850 2.455835 13 C 2.889739 2.536064 1.556392 2.506073 3.902975 14 H 3.889325 3.295070 2.194345 3.465091 4.929327 15 H 3.319442 3.288500 2.188889 2.812240 4.205380 16 C 2.506098 1.556388 2.536090 2.889793 3.344544 17 H 3.465107 2.194341 3.295036 3.889342 4.265993 18 H 2.812344 2.188902 3.288590 3.319593 3.406704 19 O 2.927185 2.498107 3.498745 3.415691 3.387587 20 O 3.415490 3.498637 2.498099 2.927009 4.187070 21 C 3.241629 3.375933 3.376046 3.241687 3.707569 22 H 2.886837 3.486934 3.487135 2.886958 3.120893 23 H 4.321631 4.352713 4.352785 4.321664 4.715373 6 7 8 9 10 6 H 0.000000 7 C 3.850954 0.000000 8 H 4.919441 1.106368 0.000000 9 C 3.277738 1.558488 2.251293 0.000000 10 H 4.211127 2.251295 2.466672 1.106365 0.000000 11 H 2.455851 3.516574 4.280453 2.207062 2.541591 12 H 4.317375 2.207064 2.541641 3.516577 4.280547 13 C 3.344527 2.931871 3.405185 2.487989 2.790726 14 H 4.265966 3.315877 3.503160 2.714652 2.556209 15 H 3.406611 3.949794 4.475748 3.462172 3.783216 16 C 3.903039 2.487916 2.790536 2.931909 3.405334 17 H 4.929354 2.714489 2.555890 3.315847 3.503254 18 H 4.205561 3.462123 3.783023 3.949859 4.475909 19 O 4.187304 1.446191 2.017144 2.385869 3.125355 20 O 3.387377 2.385871 3.125457 1.446202 2.017162 21 C 3.707657 2.356717 3.123079 2.356739 3.123034 22 H 3.121103 2.929643 3.869809 2.929703 3.869826 23 H 4.715421 3.169434 3.685085 3.169427 3.684983 11 12 13 14 15 11 H 0.000000 12 H 4.809262 0.000000 13 C 2.210768 3.508879 0.000000 14 H 2.551548 4.207158 1.103746 0.000000 15 H 2.521224 4.184555 1.104031 1.764748 0.000000 16 C 3.508894 2.210774 1.543849 2.193227 2.190793 17 H 4.207104 2.551592 2.193228 2.326645 2.917320 18 H 4.184641 2.521217 2.190802 2.917270 2.319339 19 O 4.347914 2.791372 4.247606 4.693612 5.199407 20 O 2.791435 4.347776 3.804628 4.081029 4.655642 21 C 3.930133 3.929930 4.566086 5.021640 5.426020 22 H 4.013632 4.013281 4.762223 5.409507 5.460886 23 H 4.797557 4.797413 5.537387 5.873304 6.439118 16 17 18 19 20 16 C 0.000000 17 H 1.103749 0.000000 18 H 1.104030 1.764745 0.000000 19 O 3.804576 4.080831 4.655635 0.000000 20 O 4.247584 4.693552 5.199403 2.310504 0.000000 21 C 4.566031 5.021489 5.425999 1.439662 1.439667 22 H 4.762143 5.409336 5.460844 2.082975 2.082971 23 H 5.537342 5.873159 6.439104 2.055139 2.055148 21 22 23 21 C 0.000000 22 H 1.098942 0.000000 23 H 1.098946 1.863222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322285 1.1594104 1.0526458 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5248635959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113281259882 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002082627 -0.000169756 -0.000246942 2 6 -0.003194506 -0.000956630 -0.000590281 3 6 -0.003194436 0.000956558 -0.000588151 4 6 0.002084218 0.000167409 -0.000245148 5 1 0.000985891 0.000159866 -0.000141495 6 1 0.000986188 -0.000160380 -0.000141199 7 6 -0.000046817 0.000200537 -0.001411279 8 1 0.000016461 0.000112982 -0.000151015 9 6 -0.000045548 -0.000202729 -0.001411354 10 1 0.000016746 -0.000113333 -0.000151040 11 1 -0.000420922 0.000071390 -0.000070764 12 1 -0.000420744 -0.000071422 -0.000071077 13 6 -0.002518857 0.000250481 0.001956510 14 1 0.000176096 0.000044078 0.000315079 15 1 -0.000450571 -0.000116664 0.000479828 16 6 -0.002516698 -0.000247511 0.001959375 17 1 0.000177039 -0.000044066 0.000315769 18 1 -0.000450888 0.000117542 0.000480691 19 8 0.001950364 -0.000288479 -0.000238220 20 8 0.001952475 0.000288651 -0.000241669 21 6 0.002367501 0.000001159 0.000124037 22 1 0.000284525 0.000000199 -0.000000495 23 1 0.000179858 0.000000118 0.000068839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194506 RMS 0.001032868 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 = 0.000000568 at pt 24 Maximum DWI gradient std dev = 0.022157474 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37499 # 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 0.642642 -0.670427 1.465464 2 6 0 0.776061 -1.301485 0.095506 3 6 0 0.776145 1.301511 0.095215 4 6 0 0.642684 0.670782 1.465318 5 1 0 0.544229 -1.309616 2.328660 6 1 0 0.544304 1.310171 2.328370 7 6 0 -0.388247 -0.779020 -0.791549 8 1 0 -0.374065 -1.231934 -1.800881 9 6 0 -0.388245 0.778922 -0.791657 10 1 0 -0.374169 1.231696 -1.801052 11 1 0 0.764660 2.407649 0.141065 12 1 0 0.764487 -2.407611 0.141623 13 6 0 2.083042 0.772605 -0.560727 14 1 0 2.180290 1.164786 -1.587238 15 1 0 2.954202 1.156584 -0.001096 16 6 0 2.082981 -0.772830 -0.560586 17 1 0 2.180145 -1.165205 -1.587033 18 1 0 2.954136 -1.156785 -0.000933 19 8 0 -1.677189 -1.156022 -0.260572 20 8 0 -1.677132 1.155995 -0.260573 21 6 0 -2.312302 0.000000 0.315900 22 1 0 -2.156695 0.000003 1.403876 23 1 0 -3.358399 0.000022 -0.020759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514206 0.000000 3 C 2.404983 2.602996 0.000000 4 C 1.341209 2.404997 1.514204 0.000000 5 H 1.078590 2.245171 3.443841 2.162643 0.000000 6 H 2.162648 3.443856 2.245174 1.078590 2.619787 7 C 2.483673 1.554171 2.543771 2.873708 3.299507 8 H 3.466698 2.218989 3.366974 3.914354 4.231124 9 C 2.873662 2.543769 1.554171 2.483636 3.868834 10 H 3.914346 3.367041 2.218992 3.466669 4.935205 11 H 3.353128 3.709431 1.107147 2.187517 4.318821 12 H 2.187512 1.107147 3.709430 3.353134 2.457079 13 C 2.874463 2.537851 1.554986 2.487942 3.879709 14 H 3.879607 3.299390 2.195670 3.453458 4.912598 15 H 3.291212 3.285686 2.184997 2.780196 4.161475 16 C 2.487959 1.554983 2.537870 2.874501 3.317173 17 H 3.453470 2.195668 3.299373 3.879624 4.246142 18 H 2.780264 2.185006 3.285744 3.291307 3.355296 19 O 2.931999 2.483221 3.490688 3.420194 3.415028 20 O 3.419995 3.490580 2.483209 2.931839 4.209252 21 C 3.240781 3.358634 3.358740 3.240841 3.731764 22 H 2.879159 3.465077 3.465265 2.879278 3.140911 23 H 4.320496 4.336035 4.336102 4.320534 4.739771 6 7 8 9 10 6 H 0.000000 7 C 3.868884 0.000000 8 H 4.935222 1.106384 0.000000 9 C 3.299461 1.557942 2.249950 0.000000 10 H 4.231061 2.249950 2.463630 1.106382 0.000000 11 H 2.457095 3.514801 4.279535 2.202706 2.540003 12 H 4.318825 2.202706 2.540047 3.514796 4.279612 13 C 3.317163 2.927130 3.404928 2.482061 2.790530 14 H 4.246125 3.317964 3.509222 2.716470 2.564264 15 H 3.355237 3.942505 4.474551 3.455368 3.784645 16 C 3.879753 2.482005 2.790374 2.927163 3.405065 17 H 4.912621 2.716353 2.564015 3.317963 3.509339 18 H 4.161588 3.455330 3.784493 3.942552 4.474694 19 O 4.209484 1.444105 2.019022 2.384835 3.126042 20 O 3.414845 2.384836 3.126138 1.444113 2.019039 21 C 3.731860 2.352722 3.123330 2.352743 3.123287 22 H 3.141118 2.924752 3.868580 2.924807 3.868595 23 H 4.739830 3.165885 3.686842 3.165878 3.686746 11 12 13 14 15 11 H 0.000000 12 H 4.815260 0.000000 13 C 2.214500 3.513638 0.000000 14 H 2.556511 4.213724 1.103172 0.000000 15 H 2.525761 4.185535 1.104331 1.764895 0.000000 16 C 3.513649 2.214505 1.545435 2.194957 2.189679 17 H 4.213693 2.556542 2.194958 2.329991 2.916345 18 H 4.185590 2.525757 2.189685 2.916316 2.313369 19 O 4.338628 2.773088 4.236630 4.693223 5.183171 20 O 2.773138 4.338496 3.791567 4.079193 4.638597 21 C 3.910887 3.910702 4.548015 5.016178 5.401318 22 H 3.990709 3.990387 4.736237 5.395639 5.425209 23 H 4.777287 4.777159 5.522475 5.872615 6.417707 16 17 18 19 20 16 C 0.000000 17 H 1.103174 0.000000 18 H 1.104330 1.764893 0.000000 19 O 3.791533 4.079046 4.638598 0.000000 20 O 4.236604 4.693192 5.183146 2.312017 0.000000 21 C 4.547967 5.016068 5.401287 1.439470 1.439474 22 H 4.736162 5.395500 5.425149 2.082476 2.082471 23 H 5.522438 5.872516 6.417686 2.054364 2.054372 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.098935 1.863780 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299607 1.1649301 1.0565839 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7806521460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113821613172 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123576 -0.000107769 0.000068706 2 6 -0.001179440 -0.000244641 -0.000121692 3 6 -0.001179884 0.000244217 -0.000120317 4 6 0.001124427 0.000105621 0.000069414 5 1 0.000394676 0.000115564 -0.000148407 6 1 0.000394868 -0.000115989 -0.000148374 7 6 -0.000225473 0.000017881 -0.000963336 8 1 -0.000011464 -0.000005826 -0.000072430 9 6 -0.000224821 -0.000018886 -0.000963408 10 1 -0.000011261 0.000005701 -0.000072453 11 1 -0.000162800 0.000002342 -0.000011148 12 1 -0.000162633 -0.000002411 -0.000011395 13 6 -0.000755318 0.000109001 0.001068223 14 1 0.000053007 -0.000008444 0.000153010 15 1 -0.000148868 -0.000027154 0.000168059 16 6 -0.000753591 -0.000107152 0.001070523 17 1 0.000053614 0.000008467 0.000153616 18 1 -0.000149104 0.000027778 0.000168580 19 8 0.000216518 -0.000043980 -0.000501665 20 8 0.000217295 0.000044478 -0.000504591 21 6 0.001093220 0.000000956 0.000535479 22 1 0.000228027 0.000000156 0.000009894 23 1 0.000065430 0.000000088 0.000173711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179884 RMS 0.000445149 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032241927 at pt 49 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63003 # 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 0.650782 -0.670491 1.465630 2 6 0 0.768231 -1.302382 0.094451 3 6 0 0.768308 1.302400 0.094176 4 6 0 0.650830 0.670814 1.465492 5 1 0 0.573950 -1.309276 2.331047 6 1 0 0.574039 1.309788 2.330774 7 6 0 -0.390342 -0.779038 -0.798026 8 1 0 -0.374180 -1.232847 -1.806804 9 6 0 -0.390335 0.778932 -0.798137 10 1 0 -0.374256 1.232596 -1.806981 11 1 0 0.752217 2.408487 0.139772 12 1 0 0.752066 -2.408458 0.140291 13 6 0 2.079143 0.773097 -0.552261 14 1 0 2.186413 1.165124 -1.577473 15 1 0 2.945543 1.155828 0.015818 16 6 0 2.079102 -0.773301 -0.552094 17 1 0 2.186354 -1.165556 -1.577221 18 1 0 2.945479 -1.155959 0.016070 19 8 0 -1.679494 -1.154947 -0.267927 20 8 0 -1.679436 1.154927 -0.267962 21 6 0 -2.300832 0.000012 0.326099 22 1 0 -2.118018 0.000030 1.410180 23 1 0 -3.354839 0.000031 0.014943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514336 0.000000 3 C 2.405617 2.604782 0.000000 4 C 1.341304 2.405626 1.514334 0.000000 5 H 1.078377 2.245029 3.444157 2.162372 0.000000 6 H 2.162375 3.444166 2.245031 1.078377 2.619064 7 C 2.493965 1.553286 2.543792 2.882642 3.316943 8 H 3.474999 2.219169 3.368454 3.922052 4.245775 9 C 2.882602 2.543787 1.553285 2.493939 3.883587 10 H 3.922043 3.368505 2.219171 3.474979 4.948078 11 H 3.353848 3.711180 1.107144 2.187995 4.319170 12 H 2.187993 1.107144 3.711180 3.353851 2.457506 13 C 2.862874 2.538571 1.554456 2.474241 3.862040 14 H 3.871449 3.300781 2.196424 3.444124 4.898900 15 H 3.271593 3.284763 2.183570 2.757263 4.130554 16 C 2.474243 1.554455 2.538579 2.862880 3.296249 17 H 3.444128 2.196425 3.300793 3.871459 4.230256 18 H 2.757270 2.183574 3.284769 3.271596 3.317647 19 O 2.944504 2.478792 3.487321 3.430533 3.443326 20 O 3.430366 3.487231 2.478778 2.944379 4.231417 21 C 3.234213 3.342011 3.342099 3.234270 3.741447 22 H 2.849373 3.428972 3.429127 2.849479 3.131927 23 H 4.312666 4.324616 4.324671 4.312705 4.744892 6 7 8 9 10 6 H 0.000000 7 C 3.883634 0.000000 8 H 4.948097 1.106272 0.000000 9 C 3.316912 1.557969 2.250539 0.000000 10 H 4.245731 2.250537 2.465442 1.106271 0.000000 11 H 2.457515 3.513577 4.279865 2.200125 2.538012 12 H 4.319173 2.200124 2.538045 3.513571 4.279923 13 C 3.296250 2.927094 3.408296 2.481696 2.793676 14 H 4.230256 3.320688 3.515607 2.719585 2.571819 15 H 3.317643 3.941343 4.477531 3.454368 3.788081 16 C 3.862046 2.481667 2.793577 2.927129 3.408420 17 H 4.898909 2.719542 2.571686 3.320743 3.515771 18 H 4.130556 3.454349 3.787997 3.941370 4.477650 19 O 4.231616 1.443684 2.019420 2.383891 3.126130 20 O 3.443191 2.383893 3.126210 1.443689 2.019432 21 C 3.741540 2.349585 3.127492 2.349600 3.127457 22 H 3.132113 2.909980 3.861340 2.910024 3.861353 23 H 4.744957 3.171136 3.704468 3.171130 3.704389 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216787 3.516114 0.000000 14 H 2.559649 4.216462 1.102837 0.000000 15 H 2.528874 4.187000 1.104467 1.764920 0.000000 16 C 3.516118 2.216790 1.546399 2.195543 2.189700 17 H 4.216468 2.559656 2.195544 2.330680 2.915985 18 H 4.187002 2.528882 2.189703 2.915988 2.311788 19 O 4.333301 2.765938 4.233858 4.694984 5.177949 20 O 2.765971 4.333195 3.788606 4.081631 4.633677 21 C 3.893145 3.892999 4.533581 5.011631 5.381138 22 H 3.956369 3.956110 4.697336 5.367648 5.377710 23 H 4.762788 4.762688 5.517926 5.882066 6.405520 16 17 18 19 20 16 C 0.000000 17 H 1.102838 0.000000 18 H 1.104467 1.764919 0.000000 19 O 3.788594 4.081561 4.633684 0.000000 20 O 4.233840 4.695011 5.177906 2.309874 0.000000 21 C 4.533549 5.011589 5.381094 1.439743 1.439746 22 H 4.697273 5.367567 5.377626 2.083823 2.083820 23 H 5.517906 5.882040 6.405492 2.054451 2.054457 21 22 23 21 C 0.000000 22 H 1.099388 0.000000 23 H 1.098975 1.864514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281845 1.1669015 1.0586656 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8802933226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000820 0.000000 0.001004 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008613978 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104091 -0.000052306 0.000076675 2 6 -0.000131929 0.000001925 0.000036205 3 6 -0.000132464 -0.000002274 0.000036990 4 6 0.000104104 0.000051076 0.000076939 5 1 0.000051494 0.000052500 -0.000091091 6 1 0.000051516 -0.000052741 -0.000091122 7 6 -0.000049149 -0.000006873 -0.000127822 8 1 0.000007245 -0.000000485 -0.000007684 9 6 -0.000049033 0.000006768 -0.000128001 10 1 0.000007357 0.000000448 -0.000007682 11 1 -0.000015999 -0.000010167 0.000003784 12 1 -0.000015901 0.000010106 0.000003642 13 6 -0.000029770 0.000020982 0.000178944 14 1 0.000009763 -0.000005577 0.000041500 15 1 -0.000026660 -0.000004925 0.000015922 16 6 -0.000028901 -0.000020506 0.000179688 17 1 0.000009989 0.000005658 0.000041926 18 1 -0.000026891 0.000005206 0.000015999 19 8 -0.000303151 0.000197313 -0.000393493 20 8 -0.000303631 -0.000196982 -0.000395645 21 6 0.000457547 0.000000682 0.000507069 22 1 0.000121277 0.000000118 -0.000160295 23 1 0.000189095 0.000000053 0.000187551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507069 RMS 0.000140709 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088246107 at pt 39 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24026 NET REACTION COORDINATE UP TO THIS POINT = 4.87029 # 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 0.649237 -0.670540 1.465671 2 6 0 0.765451 -1.302373 0.094350 3 6 0 0.765509 1.302378 0.094101 4 6 0 0.649274 0.670816 1.465544 5 1 0 0.575755 -1.309345 2.331127 6 1 0 0.575827 1.309791 2.330878 7 6 0 -0.390644 -0.779375 -0.801544 8 1 0 -0.372176 -1.233695 -1.809886 9 6 0 -0.390631 0.779261 -0.801664 10 1 0 -0.372199 1.233425 -1.810078 11 1 0 0.748791 2.408447 0.139743 12 1 0 0.748677 -2.408432 0.140206 13 6 0 2.078440 0.773185 -0.548297 14 1 0 2.189148 1.165189 -1.573059 15 1 0 2.942937 1.155848 0.022693 16 6 0 2.078417 -0.773365 -0.548130 17 1 0 2.189140 -1.165596 -1.572802 18 1 0 2.942885 -1.155931 0.022968 19 8 0 -1.683319 -1.152331 -0.277030 20 8 0 -1.683275 1.152323 -0.277145 21 6 0 -2.285063 0.000036 0.342914 22 1 0 -2.063868 0.000088 1.420152 23 1 0 -3.349274 0.000041 0.068975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.405646 2.604751 0.000000 4 C 1.341355 2.405648 1.514344 0.000000 5 H 1.078187 2.244818 3.444038 2.162332 0.000000 6 H 2.162332 3.444040 2.244818 1.078187 2.619136 7 C 2.496690 1.553289 2.544124 2.885164 3.320907 8 H 3.477025 2.219240 3.369149 3.924151 4.248799 9 C 2.885145 2.544124 1.553289 2.496677 3.887231 10 H 3.924149 3.369178 2.219241 3.477015 4.951149 11 H 3.353827 3.711135 1.107136 2.187925 4.319038 12 H 2.187924 1.107136 3.711135 3.353828 2.457240 13 C 2.860600 2.538676 1.554512 2.471548 3.858249 14 H 3.869768 3.300913 2.196586 3.442197 4.895817 15 H 3.267864 3.284726 2.183520 2.752809 4.124269 16 C 2.471542 1.554512 2.538680 2.860592 3.291715 17 H 3.442195 2.196587 3.300937 3.869773 4.226623 18 H 2.752784 2.183520 3.284709 3.267825 3.309749 19 O 2.951261 2.481312 3.487132 3.435319 3.454063 20 O 3.435236 3.487090 2.481307 2.951204 4.238645 21 C 3.212533 3.326212 3.326258 3.212566 3.721794 22 H 2.795130 3.385144 3.385225 2.795188 3.084169 23 H 4.288184 4.316003 4.316035 4.288209 4.715684 6 7 8 9 10 6 H 0.000000 7 C 3.887254 0.000000 8 H 4.951157 1.106121 0.000000 9 C 3.320892 1.558636 2.251410 0.000000 10 H 4.248777 2.251409 2.467120 1.106120 0.000000 11 H 2.457242 3.513765 4.280517 2.199722 2.537538 12 H 4.319039 2.199721 2.537554 3.513763 4.280548 13 C 3.291724 2.927620 3.409501 2.482045 2.794556 14 H 4.226635 3.321429 3.517259 2.720157 2.573195 15 H 3.309777 3.941727 4.478642 3.454571 3.788825 16 C 3.858238 2.482039 2.794519 2.927649 3.409580 17 H 4.895818 2.720165 2.573167 3.321497 3.517393 18 H 4.124220 3.454567 3.788803 3.941741 4.478712 19 O 4.238746 1.444028 2.018753 2.382715 3.124276 20 O 3.454002 2.382718 3.124317 1.444030 2.018758 21 C 3.721848 2.346505 3.133015 2.346513 3.132997 22 H 3.084272 2.888455 3.849310 2.888477 3.849318 23 H 4.715726 3.181003 3.730327 3.181000 3.730289 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217081 3.516390 0.000000 14 H 2.560080 4.216752 1.102751 0.000000 15 H 2.529225 4.187203 1.104452 1.764854 0.000000 16 C 3.516391 2.217083 1.546551 2.195617 2.189771 17 H 4.216776 2.560073 2.195618 2.330784 2.915976 18 H 4.187180 2.529239 2.189772 2.915993 2.311779 19 O 4.332205 2.768841 4.234623 4.695379 5.178780 20 O 2.768861 4.332153 3.790485 4.083531 4.635920 21 C 3.878916 3.878838 4.520197 5.004708 5.363807 22 H 3.917996 3.917861 4.650934 5.329626 5.325107 23 H 4.753900 4.753842 5.517142 5.893044 6.397652 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790483 4.083521 4.635922 0.000000 20 O 4.234623 4.695432 5.178751 2.304653 0.000000 21 C 4.520184 5.004714 5.363774 1.440270 1.440273 22 H 4.650901 5.329604 5.325043 2.086459 2.086459 23 H 5.517137 5.893061 6.397629 2.055015 2.055019 21 22 23 21 C 0.000000 22 H 1.099713 0.000000 23 H 1.098903 1.864926 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267714 1.1685071 1.0611448 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9879625649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000697 0.000000 0.000951 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056293327 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015763 -0.000008238 -0.000003256 2 6 -0.000014017 -0.000001444 -0.000009836 3 6 -0.000014281 0.000001336 -0.000009636 4 6 -0.000015883 0.000007846 -0.000003156 5 1 -0.000001762 0.000000737 -0.000002492 6 1 -0.000001784 -0.000000775 -0.000002467 7 6 -0.000032534 -0.000007620 -0.000035612 8 1 0.000004057 0.000003649 -0.000000875 9 6 -0.000032637 0.000007666 -0.000035827 10 1 0.000004119 -0.000003705 -0.000000844 11 1 -0.000000628 -0.000000622 -0.000000551 12 1 -0.000000584 0.000000604 -0.000000583 13 6 0.000000782 0.000001713 0.000021872 14 1 0.000000947 -0.000000808 0.000005037 15 1 -0.000003568 -0.000000727 0.000001639 16 6 0.000000843 -0.000001519 0.000021619 17 1 0.000000933 0.000000877 0.000005057 18 1 -0.000003588 0.000000740 0.000001577 19 8 -0.000126015 0.000215279 0.000146130 20 8 -0.000126365 -0.000215989 0.000145541 21 6 0.000049413 0.000000770 0.000034936 22 1 -0.000056477 0.000000126 -0.000373244 23 1 0.000384792 0.000000105 0.000094971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384792 RMS 0.000083213 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 = 0.000000807 at pt 23 Maximum DWI gradient std dev = 0.428772851 at pt 139 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25105 NET REACTION COORDINATE UP TO THIS POINT = 5.12135 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000327 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 0.639508 -0.709411 1.445383 2 6 0 1.040710 -1.360571 0.299761 3 6 0 1.040764 1.360627 0.299343 4 6 0 0.639528 0.709781 1.445222 5 1 0 0.165635 -1.246531 2.261938 6 1 0 0.165652 1.247128 2.261614 7 6 0 -0.597382 -0.692659 -0.971451 8 1 0 -0.242556 -1.421185 -1.674818 9 6 0 -0.597339 0.692608 -0.971435 10 1 0 -0.242758 1.421086 -1.674998 11 1 0 0.875417 2.431108 0.184323 12 1 0 0.875221 -2.431057 0.185032 13 6 0 2.118196 0.771037 -0.578377 14 1 0 2.052743 1.157203 -1.612062 15 1 0 3.094005 1.135858 -0.189633 16 6 0 2.118076 -0.771307 -0.578260 17 1 0 2.052294 -1.157599 -1.611883 18 1 0 3.093921 -1.136243 -0.189728 19 8 0 -1.711426 -1.164684 -0.247351 20 8 0 -1.711396 1.164635 -0.247326 21 6 0 -2.366941 -0.000018 0.324479 22 1 0 -2.199887 -0.000028 1.409528 23 1 0 -3.412496 -0.000008 -0.007831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377469 0.000000 3 C 2.399890 2.721198 0.000000 4 C 1.419192 2.399872 1.377545 0.000000 5 H 1.086193 2.151488 3.378595 2.172270 0.000000 6 H 2.172284 3.378564 2.151561 1.086185 2.493659 7 C 2.715007 2.178402 2.917949 3.055666 3.368053 8 H 3.319686 2.355719 3.644544 3.879915 3.961714 9 C 3.055562 2.917994 2.178190 2.714842 3.846699 10 H 3.879972 3.644801 2.355654 3.319662 4.773094 11 H 3.392460 3.797036 1.089265 2.146737 4.283142 12 H 2.146651 1.089261 3.797017 3.392417 2.494023 13 C 2.910988 2.544771 1.509592 2.507023 3.993803 14 H 3.850902 3.319407 2.172314 3.397697 4.934267 15 H 3.478915 3.269203 2.122596 2.979723 4.501258 16 C 2.507016 1.509594 2.544785 2.911049 3.479165 17 H 3.397604 2.172299 3.319253 3.850832 4.309742 18 H 2.979919 2.122639 3.269404 3.479211 3.820692 19 O 2.932492 2.812820 3.774999 3.450421 3.134739 20 O 3.450226 3.774925 2.812765 2.932312 3.953906 21 C 3.286092 3.669306 3.669393 3.286143 3.423666 22 H 2.926887 3.685665 3.685880 2.927008 2.806433 23 H 4.362776 4.666561 4.666606 4.362804 4.416865 6 7 8 9 10 6 H 0.000000 7 C 3.846779 0.000000 8 H 4.773053 1.073022 0.000000 9 C 3.367827 1.385267 2.255823 0.000000 10 H 3.961562 2.255805 2.842271 1.073037 0.000000 11 H 2.494136 3.641823 4.421135 2.554833 2.393226 12 H 4.283075 2.555003 2.393389 3.641859 4.421379 13 C 3.479172 3.109868 3.403113 2.744955 2.683140 14 H 4.309822 3.294774 3.452596 2.765716 2.311475 15 H 3.820503 4.192977 4.458350 3.799172 3.663556 16 C 3.993862 2.744904 2.682791 3.109842 3.403374 17 H 4.934178 2.765339 2.310795 3.294540 3.452660 18 H 4.501589 3.799154 3.663163 4.192990 4.458630 19 O 3.954133 1.410043 2.064227 2.283641 3.298691 20 O 3.134469 2.283622 3.298741 1.410059 2.064198 21 C 3.423725 2.300115 3.244983 2.300133 3.244934 22 H 2.806639 2.952427 3.919697 2.952437 3.919721 23 H 4.416885 3.055028 3.853194 3.055054 3.853076 11 12 13 14 15 11 H 0.000000 12 H 4.862165 0.000000 13 C 2.209535 3.518691 0.000000 14 H 2.497183 4.182310 1.105402 0.000000 15 H 2.596083 4.217376 1.111943 1.762948 0.000000 16 C 3.518692 2.209542 1.542344 2.189101 2.177325 17 H 4.182130 2.497218 2.189090 2.314802 2.892732 18 H 4.217543 2.596077 2.177339 2.892574 2.272102 19 O 4.450597 2.912285 4.303789 4.628451 5.328038 20 O 2.912366 4.450452 3.863973 4.003910 4.805833 21 C 4.054985 4.054752 4.639626 4.962152 5.601469 22 H 4.107194 4.106773 4.815822 5.343598 5.645604 23 H 4.932895 4.932719 5.613251 5.812188 6.607405 16 17 18 19 20 16 C 0.000000 17 H 1.105407 0.000000 18 H 1.111939 1.762943 0.000000 19 O 3.863850 4.003446 4.805776 0.000000 20 O 4.303748 4.628190 5.328079 2.329319 0.000000 21 C 4.639527 4.961767 5.601467 1.453663 1.453657 22 H 4.815701 5.343214 5.645618 2.083330 2.083321 23 H 5.613156 5.811792 6.607388 2.075447 2.075450 21 22 23 21 C 0.000000 22 H 1.097834 0.000000 23 H 1.097094 1.865296 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491384 1.0784300 0.9917856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9801800117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= -0.005477 -0.000001 -0.004298 Rot= 1.000000 0.000000 0.000503 0.000001 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710285879325E-02 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-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 0.000526922 -0.002513953 -0.000894196 2 6 0.008161792 -0.003145601 0.006978322 3 6 0.008139230 0.003114578 0.007037327 4 6 0.000546942 0.002546849 -0.000956394 5 1 -0.000525827 0.000160276 -0.000254148 6 1 -0.000523647 -0.000159249 -0.000255944 7 6 -0.007907559 0.002498970 -0.007677396 8 1 0.000594675 -0.000108246 0.000960324 9 6 -0.007916029 -0.002496380 -0.007692769 10 1 0.000601263 0.000105298 0.000964558 11 1 0.000208140 0.000072595 0.000092000 12 1 0.000211140 -0.000077607 0.000087823 13 6 -0.000327595 -0.000035540 0.000157248 14 1 -0.000265187 0.000024890 0.000064311 15 1 0.000121706 -0.000067635 -0.000234031 16 6 -0.000329805 0.000036331 0.000154133 17 1 -0.000262245 -0.000026096 0.000064563 18 1 0.000119757 0.000068168 -0.000231521 19 8 -0.000230829 -0.000326037 0.000611770 20 8 -0.000233958 0.000328416 0.000613032 21 6 -0.000648076 0.000000137 0.000358757 22 1 -0.000015800 -0.000000561 0.000019951 23 1 -0.000045007 0.000000395 0.000032281 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161792 RMS 0.002764138 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 = 0.000022344 at pt 16 Maximum DWI gradient std dev = 0.032175929 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # 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 0.640552 -0.713910 1.443452 2 6 0 1.053983 -1.365413 0.311796 3 6 0 1.054034 1.365453 0.311411 4 6 0 0.640581 0.714292 1.443260 5 1 0 0.155212 -1.244066 2.257845 6 1 0 0.155248 1.244688 2.257499 7 6 0 -0.610578 -0.687596 -0.983888 8 1 0 -0.230203 -1.427051 -1.660541 9 6 0 -0.610553 0.687541 -0.983891 10 1 0 -0.230308 1.426948 -1.660682 11 1 0 0.880217 2.433338 0.186648 12 1 0 0.880060 -2.433312 0.187318 13 6 0 2.117827 0.770991 -0.578086 14 1 0 2.047487 1.157480 -1.611130 15 1 0 3.096845 1.134591 -0.194631 16 6 0 2.117710 -0.771258 -0.577974 17 1 0 2.047098 -1.157884 -1.610951 18 1 0 3.096751 -1.134962 -0.194682 19 8 0 -1.711834 -1.165117 -0.246591 20 8 0 -1.711805 1.165073 -0.246567 21 6 0 -2.367977 -0.000018 0.325048 22 1 0 -2.200214 -0.000032 1.409953 23 1 0 -3.413514 -0.000004 -0.007157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369681 0.000000 3 C 2.403380 2.730866 0.000000 4 C 1.428203 2.403391 1.369685 0.000000 5 H 1.086211 2.147002 3.377288 2.175844 0.000000 6 H 2.175845 3.377294 2.147012 1.086210 2.488754 7 C 2.730934 2.215626 2.943423 3.069485 3.377117 8 H 3.301751 2.354368 3.651840 3.870039 3.941545 9 C 3.069418 2.943486 2.215450 2.730772 3.850500 10 H 3.870054 3.652034 2.354244 3.301633 4.757919 11 H 3.397376 3.804782 1.089108 2.142806 4.282380 12 H 2.142797 1.089106 3.804771 3.397375 2.495354 13 C 2.910994 2.547131 1.508723 2.504259 3.994347 14 H 3.848641 3.324106 2.174020 3.391917 4.931236 15 H 3.483338 3.267992 2.117181 2.982042 4.508420 16 C 2.504286 1.508717 2.547145 2.911041 3.480921 17 H 3.391882 2.174006 3.323986 3.848577 4.307463 18 H 2.982227 2.117198 3.268164 3.483585 3.831375 19 O 2.931476 2.828720 3.790142 3.452772 3.124786 20 O 3.452583 3.790080 2.828666 2.931286 3.944842 21 C 3.288118 3.684331 3.684407 3.288170 3.413187 22 H 2.929283 3.695945 3.696142 2.929417 2.795456 23 H 4.364560 4.682371 4.682407 4.364586 4.406101 6 7 8 9 10 6 H 0.000000 7 C 3.850558 0.000000 8 H 4.757920 1.072072 0.000000 9 C 3.376903 1.375137 2.252559 0.000000 10 H 3.941321 2.252544 2.853999 1.072079 0.000000 11 H 2.495374 3.651418 4.421282 2.576890 2.378805 12 H 4.282369 2.577063 2.379040 3.651491 4.421497 13 C 3.480897 3.120312 3.393573 2.759655 2.667588 14 H 4.307489 3.295914 3.445303 2.771181 2.294214 15 H 3.831195 4.205744 4.447488 3.816750 3.647564 16 C 3.994397 2.759588 2.667342 3.120302 3.393753 17 H 4.931162 2.770853 2.293689 3.295741 3.445346 18 H 4.508698 3.816709 3.647284 4.205766 4.447680 19 O 3.945076 1.408686 2.064727 2.277889 3.303540 20 O 3.124512 2.277876 3.303569 1.408701 2.064735 21 C 3.413258 2.296634 3.247933 2.296650 3.247920 22 H 2.795686 2.954684 3.917303 2.954702 3.917345 23 H 4.406130 3.046840 3.860519 3.046854 3.860458 11 12 13 14 15 11 H 0.000000 12 H 4.866650 0.000000 13 C 2.209048 3.519300 0.000000 14 H 2.494461 4.182235 1.105215 0.000000 15 H 2.597221 4.217814 1.112528 1.762993 0.000000 16 C 3.519300 2.209044 1.542249 2.189149 2.176676 17 H 4.182087 2.494488 2.189149 2.315364 2.891950 18 H 4.217961 2.597182 2.176682 2.891810 2.269552 19 O 4.455929 2.917963 4.304033 4.624816 5.330549 20 O 2.918004 4.455827 3.864101 3.999295 4.809027 21 C 4.060928 4.060743 4.640317 4.958317 5.605505 22 H 4.111789 4.111420 4.815833 5.339451 5.649857 23 H 4.939112 4.938986 5.613922 5.808186 6.611144 16 17 18 19 20 16 C 0.000000 17 H 1.105219 0.000000 18 H 1.112526 1.762985 0.000000 19 O 3.863981 3.998888 4.808959 0.000000 20 O 4.303997 4.624611 5.330577 2.330190 0.000000 21 C 4.640221 4.957987 5.605485 1.454219 1.454215 22 H 4.815715 5.339114 5.649845 2.083285 2.083283 23 H 5.613831 5.807850 6.611115 2.076182 2.076183 21 22 23 21 C 0.000000 22 H 1.097799 0.000000 23 H 1.097044 1.865555 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432066 1.0747031 0.9887247 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7341047646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000085 0.000000 0.000201 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942363291279E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.21D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-09 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 0.000811268 -0.003503668 -0.001261295 2 6 0.012831243 -0.004893538 0.010910791 3 6 0.012838669 0.004896816 0.010913028 4 6 0.000809981 0.003500203 -0.001260347 5 1 -0.000810523 0.000217481 -0.000354563 6 1 -0.000810619 -0.000217199 -0.000354703 7 6 -0.012461471 0.003636821 -0.012116838 8 1 0.000828572 -0.000273306 0.001215123 9 6 -0.012469423 -0.003639071 -0.012123873 10 1 0.000830121 0.000272792 0.001217164 11 1 0.000469592 0.000198601 0.000242313 12 1 0.000470105 -0.000198689 0.000242018 13 6 -0.000217519 -0.000013012 0.000394236 14 1 -0.000462532 0.000024476 0.000098922 15 1 0.000251044 -0.000118735 -0.000451256 16 6 -0.000215498 0.000014011 0.000394885 17 1 -0.000460872 -0.000024623 0.000099026 18 1 0.000250910 0.000119127 -0.000449811 19 8 -0.000651690 -0.000534936 0.000983928 20 8 -0.000650940 0.000536281 0.000980633 21 6 -0.001064572 0.000000019 0.000589348 22 1 -0.000031880 0.000000117 0.000033471 23 1 -0.000083966 0.000000032 0.000057800 ------------------------------------------------------------------- Cartesian Forces: Max 0.012838669 RMS 0.004321578 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 = 0.000015838 at pt 45 Maximum DWI gradient std dev = 0.019126262 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51551 # 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 0.641436 -0.717575 1.442114 2 6 0 1.067637 -1.370552 0.323468 3 6 0 1.067695 1.370595 0.323086 4 6 0 0.641464 0.717955 1.441922 5 1 0 0.144984 -1.241652 2.253828 6 1 0 0.145017 1.242274 2.253482 7 6 0 -0.623936 -0.683633 -0.996762 8 1 0 -0.219891 -1.432220 -1.647919 9 6 0 -0.623917 0.683575 -0.996771 10 1 0 -0.219978 1.432121 -1.648047 11 1 0 0.887189 2.436284 0.190507 12 1 0 0.887036 -2.436259 0.191175 13 6 0 2.117772 0.770994 -0.577589 14 1 0 2.041331 1.157670 -1.610008 15 1 0 3.100543 1.133083 -0.200870 16 6 0 2.117657 -0.771260 -0.577476 17 1 0 2.040957 -1.158077 -1.609825 18 1 0 3.100445 -1.133451 -0.200905 19 8 0 -1.712485 -1.165556 -0.245796 20 8 0 -1.712456 1.165512 -0.245776 21 6 0 -2.369133 -0.000018 0.325683 22 1 0 -2.200657 -0.000030 1.410427 23 1 0 -3.414680 -0.000004 -0.006380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363597 0.000000 3 C 2.407151 2.741148 0.000000 4 C 1.435530 2.407161 1.363601 0.000000 5 H 1.086279 2.143408 3.376832 2.178472 0.000000 6 H 2.178476 3.376839 2.143415 1.086277 2.483926 7 C 2.747805 2.253061 2.970432 3.084293 3.386585 8 H 3.286473 2.355398 3.660397 3.861645 3.923402 9 C 3.084234 2.970492 2.252902 2.747652 3.855399 10 H 3.861648 3.660574 2.355260 3.286339 4.744142 11 H 3.402020 3.813429 1.088968 2.139878 4.281983 12 H 2.139870 1.088967 3.813421 3.402020 2.496450 13 C 2.911118 2.549687 1.507780 2.502144 3.994942 14 H 3.845997 3.328410 2.174892 3.386333 4.927687 15 H 3.488774 3.267389 2.112680 2.986331 4.516663 16 C 2.502170 1.507777 2.549701 2.911164 3.482670 17 H 3.386301 2.174884 3.328298 3.845938 4.304593 18 H 2.986502 2.112698 3.267551 3.489008 3.843459 19 O 2.930985 2.845200 3.805928 3.455008 3.115141 20 O 3.454822 3.805860 2.845153 2.930796 3.936056 21 C 3.290111 3.699967 3.700050 3.290162 3.402966 22 H 2.931445 3.706961 3.707161 2.931577 2.784777 23 H 4.366362 4.698763 4.698805 4.366388 4.395616 6 7 8 9 10 6 H 0.000000 7 C 3.855449 0.000000 8 H 4.744155 1.071280 0.000000 9 C 3.386376 1.367208 2.250293 0.000000 10 H 3.923161 2.250281 2.864340 1.071283 0.000000 11 H 2.496467 3.664285 4.423885 2.600972 2.369481 12 H 4.281974 2.601140 2.369736 3.664363 4.424091 13 C 3.482647 3.131869 3.385915 2.774926 2.654815 14 H 4.304615 3.296985 3.438327 2.775675 2.278220 15 H 3.843293 4.219674 4.438470 3.834987 3.634502 16 C 3.994990 2.774853 2.654590 3.131866 3.386081 17 H 4.927617 2.775355 2.277727 3.296828 3.438373 18 H 4.516928 3.834937 3.634246 4.219699 4.438647 19 O 3.936286 1.407530 2.065163 2.273374 3.307841 20 O 3.114865 2.273366 3.307864 1.407541 2.065172 21 C 3.403035 2.293884 3.250469 2.293897 3.250461 22 H 2.785004 2.957689 3.915110 2.957706 3.915151 23 H 4.395642 3.039154 3.866856 3.039163 3.866804 11 12 13 14 15 11 H 0.000000 12 H 4.872543 0.000000 13 C 2.208505 3.520253 0.000000 14 H 2.491736 4.182461 1.105101 0.000000 15 H 2.598162 4.218237 1.113044 1.763010 0.000000 16 C 3.520254 2.208500 1.542254 2.189228 2.175873 17 H 4.182320 2.491764 2.189229 2.315747 2.890898 18 H 4.218378 2.598118 2.175879 2.890766 2.266534 19 O 4.463397 2.926284 4.304786 4.620561 5.333948 20 O 2.926321 4.463298 3.864762 3.994009 4.813318 21 C 4.069087 4.068906 4.641409 4.953719 5.610573 22 H 4.118085 4.117722 4.816172 5.334581 5.655347 23 H 4.947761 4.947638 5.615046 5.803437 6.615878 16 17 18 19 20 16 C 0.000000 17 H 1.105104 0.000000 18 H 1.113041 1.763002 0.000000 19 O 3.864643 3.993615 4.813247 0.000000 20 O 4.304750 4.620368 5.333972 2.331067 0.000000 21 C 4.641314 4.953402 5.610548 1.454735 1.454733 22 H 4.816055 5.334256 5.655327 2.083228 2.083227 23 H 5.614957 5.803115 6.615845 2.076848 2.076850 21 22 23 21 C 0.000000 22 H 1.097749 0.000000 23 H 1.097012 1.865796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365164 1.0705553 0.9853776 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4415082010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000087 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124467914500E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.06D-09 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 0.000798981 -0.003334520 -0.000938724 2 6 0.015269705 -0.005897949 0.012417964 3 6 0.015276493 0.005901087 0.012422719 4 6 0.000798865 0.003332588 -0.000939654 5 1 -0.000915320 0.000234829 -0.000388421 6 1 -0.000915535 -0.000234975 -0.000388514 7 6 -0.014678120 0.003234391 -0.014491410 8 1 0.000758419 -0.000307436 0.001161516 9 6 -0.014685395 -0.003237454 -0.014496340 10 1 0.000759728 0.000307597 0.001162630 11 1 0.000777751 0.000312092 0.000450546 12 1 0.000777962 -0.000312142 0.000450341 13 6 0.000156852 0.000042964 0.000694786 14 1 -0.000623574 0.000012440 0.000129071 15 1 0.000375542 -0.000156339 -0.000650388 16 6 0.000158016 -0.000041970 0.000696653 17 1 -0.000622353 -0.000012608 0.000129411 18 1 0.000375215 0.000156571 -0.000649107 19 8 -0.001159930 -0.000629897 0.001178053 20 8 -0.001159505 0.000630451 0.001174332 21 6 -0.001361368 0.000000107 0.000752170 22 1 -0.000048366 0.000000174 0.000044189 23 1 -0.000114063 -0.000000003 0.000078179 ------------------------------------------------------------------- Cartesian Forces: Max 0.015276493 RMS 0.005053017 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 = 0.000010561 at pt 45 Maximum DWI gradient std dev = 0.010380529 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # 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 0.642161 -0.720469 1.441317 2 6 0 1.081573 -1.375862 0.334782 3 6 0 1.081636 1.375908 0.334404 4 6 0 0.642189 0.720847 1.441124 5 1 0 0.135184 -1.239362 2.249983 6 1 0 0.135214 1.239982 2.249636 7 6 0 -0.637387 -0.680717 -1.009979 8 1 0 -0.212222 -1.436623 -1.637659 9 6 0 -0.637375 0.680657 -1.009991 10 1 0 -0.212296 1.436528 -1.637777 11 1 0 0.896794 2.440003 0.196280 12 1 0 0.896642 -2.439979 0.196947 13 6 0 2.118107 0.771047 -0.576868 14 1 0 2.034199 1.157697 -1.608682 15 1 0 3.105138 1.131424 -0.208471 16 6 0 2.117993 -0.771313 -0.576752 17 1 0 2.033836 -1.158106 -1.608495 18 1 0 3.105036 -1.131790 -0.208494 19 8 0 -1.713417 -1.165988 -0.244994 20 8 0 -1.713387 1.165944 -0.244976 21 6 0 -2.370410 -0.000018 0.326383 22 1 0 -2.201219 -0.000028 1.410953 23 1 0 -3.416016 -0.000004 -0.005465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359059 0.000000 3 C 2.411056 2.751771 0.000000 4 C 1.441316 2.411066 1.359062 0.000000 5 H 1.086378 2.140625 3.377107 2.180304 0.000000 6 H 2.180308 3.377114 2.140631 1.086377 2.479344 7 C 2.765443 2.290509 2.998685 3.099936 3.396513 8 H 3.274590 2.359686 3.670618 3.855334 3.908115 9 C 3.099883 2.998744 2.290365 2.765297 3.861444 10 H 3.855328 3.670780 2.359542 3.274443 4.732421 11 H 3.406397 3.822847 1.088826 2.137747 4.281994 12 H 2.137740 1.088826 3.822841 3.406397 2.497250 13 C 2.911375 2.552397 1.506833 2.500629 3.995599 14 H 3.842886 3.332188 2.174989 3.380806 4.923560 15 H 3.495363 3.267480 2.109276 2.992634 4.526064 16 C 2.500653 1.506832 2.552410 2.911420 3.484399 17 H 3.380775 2.174983 3.332082 3.842828 4.301086 18 H 2.992794 2.109295 3.267635 3.495586 3.856903 19 O 2.931020 2.862194 3.822206 3.457169 3.106061 20 O 3.456985 3.822132 2.862153 2.930833 3.927789 21 C 3.292068 3.716074 3.716162 3.292119 3.393260 22 H 2.933389 3.718573 3.718776 2.933520 2.774653 23 H 4.368186 4.715619 4.715668 4.368212 4.385667 6 7 8 9 10 6 H 0.000000 7 C 3.861488 0.000000 8 H 4.732440 1.070580 0.000000 9 C 3.396308 1.361373 2.248910 0.000000 10 H 3.907861 2.248901 2.873151 1.070583 0.000000 11 H 2.497264 3.680716 4.429614 2.627559 2.366603 12 H 4.281987 2.627721 2.366871 3.680797 4.429815 13 C 3.484377 3.144511 3.380757 2.790778 2.645595 14 H 4.301108 3.297815 3.431872 2.779083 2.263920 15 H 3.856750 4.234709 4.431966 3.853833 3.625103 16 C 3.995646 2.790701 2.645385 3.144513 3.380914 17 H 4.923491 2.778769 2.263449 3.297669 3.431922 18 H 4.526317 3.853774 3.624863 4.234737 4.432133 19 O 3.928015 1.406602 2.065513 2.270062 3.311540 20 O 3.105784 2.270057 3.311558 1.406611 2.065523 21 C 3.393325 2.291852 3.252549 2.291861 3.252544 22 H 2.774876 2.961388 3.913304 2.961403 3.913343 23 H 4.385691 3.032029 3.871980 3.032032 3.871936 11 12 13 14 15 11 H 0.000000 12 H 4.879982 0.000000 13 C 2.207890 3.521570 0.000000 14 H 2.489153 4.183014 1.105070 0.000000 15 H 2.598651 4.218618 1.113471 1.763006 0.000000 16 C 3.521570 2.207885 1.542360 2.189287 2.174970 17 H 4.182878 2.489183 2.189289 2.315803 2.889585 18 H 4.218753 2.598604 2.174975 2.889459 2.263214 19 O 4.473376 2.937817 4.306137 4.615602 5.338343 20 O 2.937853 4.473279 3.866063 3.988002 4.818787 21 C 4.079860 4.079680 4.642972 4.948268 5.616748 22 H 4.126362 4.126004 4.816904 5.328910 5.662167 23 H 4.959301 4.959180 5.616719 5.797880 6.621691 16 17 18 19 20 16 C 0.000000 17 H 1.105072 0.000000 18 H 1.113469 1.762999 0.000000 19 O 3.865945 3.987619 4.818712 0.000000 20 O 4.306101 4.615417 5.338362 2.331931 0.000000 21 C 4.642877 4.947960 5.616717 1.455197 1.455196 22 H 4.816787 5.328593 5.662140 2.083164 2.083163 23 H 5.616631 5.797568 6.621652 2.077435 2.077437 21 22 23 21 C 0.000000 22 H 1.097687 0.000000 23 H 1.097003 1.866004 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291781 1.0659845 0.9817502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1023436772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000091 0.000000 0.000152 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157599701112E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710180 -0.002772612 -0.000529760 2 6 0.016166594 -0.006187617 0.012698412 3 6 0.016173383 0.006191141 0.012702752 4 6 0.000710162 0.002770750 -0.000530166 5 1 -0.000907509 0.000226788 -0.000383438 6 1 -0.000907780 -0.000227052 -0.000383495 7 6 -0.015432875 0.002474390 -0.015410278 8 1 0.000543347 -0.000282182 0.000936816 9 6 -0.015438809 -0.002477251 -0.015414165 10 1 0.000544288 0.000282304 0.000937721 11 1 0.001065972 0.000401195 0.000657095 12 1 0.001065989 -0.000401142 0.000656915 13 6 0.000634924 0.000098711 0.000972786 14 1 -0.000739983 -0.000006801 0.000155430 15 1 0.000469105 -0.000171296 -0.000807377 16 6 0.000635525 -0.000097667 0.000975098 17 1 -0.000738988 0.000006648 0.000155824 18 1 0.000468741 0.000171414 -0.000806202 19 8 -0.001638144 -0.000633878 0.001211273 20 8 -0.001638091 0.000633835 0.001207365 21 6 -0.001549018 0.000000161 0.000849475 22 1 -0.000060532 0.000000188 0.000051212 23 1 -0.000136482 -0.000000026 0.000096705 ------------------------------------------------------------------- Cartesian Forces: Max 0.016173383 RMS 0.005287239 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 = 0.000006431 at pt 34 Maximum DWI gradient std dev = 0.007223819 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03105 # 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 0.642775 -0.722733 1.440912 2 6 0 1.095649 -1.381146 0.345814 3 6 0 1.095719 1.381195 0.345439 4 6 0 0.642803 0.723110 1.440719 5 1 0 0.125989 -1.237237 2.246337 6 1 0 0.126017 1.237854 2.245990 7 6 0 -0.650873 -0.678605 -1.023383 8 1 0 -0.207336 -1.440254 -1.630032 9 6 0 -0.650866 0.678543 -1.023399 10 1 0 -0.207401 1.440160 -1.630143 11 1 0 0.909029 2.444396 0.203983 12 1 0 0.908876 -2.444371 0.204647 13 6 0 2.118855 0.771140 -0.575932 14 1 0 2.026160 1.157529 -1.607135 15 1 0 3.110493 1.129757 -0.217328 16 6 0 2.118741 -0.771405 -0.575815 17 1 0 2.025808 -1.157939 -1.606944 18 1 0 3.110387 -1.130121 -0.217340 19 8 0 -1.714623 -1.166392 -0.244223 20 8 0 -1.714594 1.166348 -0.244208 21 6 0 -2.371799 -0.000018 0.327139 22 1 0 -2.201868 -0.000026 1.411522 23 1 0 -3.417526 -0.000004 -0.004375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.414898 2.762341 0.000000 4 C 1.445843 2.414908 1.355673 0.000000 5 H 1.086504 2.138443 3.377865 2.181530 0.000000 6 H 2.181534 3.377871 2.138448 1.086503 2.475090 7 C 2.783564 2.327790 3.027712 3.116120 3.406854 8 H 3.266224 2.367537 3.682528 3.851284 3.895967 9 C 3.116073 3.027767 2.327659 2.783423 3.868447 10 H 3.851271 3.682677 2.367387 3.266068 4.722997 11 H 3.410512 3.832716 1.088696 2.136170 4.282380 12 H 2.136164 1.088696 3.832713 3.410513 2.497715 13 C 2.911723 2.555171 1.505955 2.499584 3.996285 14 H 3.839236 3.335376 2.174464 3.375176 4.918821 15 H 3.503015 3.268235 2.106952 3.000664 4.536471 16 C 2.499607 1.505955 2.555185 2.911766 3.486058 17 H 3.375146 2.174461 3.335276 3.839180 4.296903 18 H 3.000812 2.106970 3.268382 3.503227 3.871409 19 O 2.931526 2.879565 3.838740 3.459293 3.097703 20 O 3.459110 3.838661 2.879531 2.931341 3.920176 21 C 3.294005 3.732434 3.732528 3.294055 3.384225 22 H 2.935160 3.730529 3.730735 2.935290 2.765235 23 H 4.370039 4.732752 4.732807 4.370064 4.376408 6 7 8 9 10 6 H 0.000000 7 C 3.868485 0.000000 8 H 4.723021 1.069979 0.000000 9 C 3.406652 1.357148 2.248115 0.000000 10 H 3.895702 2.248108 2.880414 1.069981 0.000000 11 H 2.497728 3.700387 4.438511 2.656685 2.370427 12 H 4.282373 2.656841 2.370702 3.700470 4.438706 13 C 3.486039 3.158064 3.378247 2.807161 2.640154 14 H 4.296925 3.298282 3.426004 2.781482 2.251490 15 H 3.871269 4.250621 4.428168 3.873134 3.619505 16 C 3.996330 2.807079 2.639956 3.158069 3.378397 17 H 4.918752 2.781173 2.251036 3.298146 3.426059 18 H 4.536713 3.873068 3.619277 4.250649 4.428327 19 O 3.920397 1.405913 2.065764 2.267704 3.314605 20 O 3.097425 2.267701 3.314620 1.405919 2.065773 21 C 3.384287 2.290410 3.254182 2.290417 3.254179 22 H 2.765453 2.965606 3.911964 2.965620 3.912001 23 H 4.376429 3.025433 3.875874 3.025433 3.875835 11 12 13 14 15 11 H 0.000000 12 H 4.888767 0.000000 13 C 2.207200 3.523189 0.000000 14 H 2.486796 4.183845 1.105110 0.000000 15 H 2.598504 4.218953 1.113799 1.762984 0.000000 16 C 3.523189 2.207195 1.542545 2.189287 2.174051 17 H 4.183714 2.486827 2.189290 2.315468 2.888101 18 H 4.219083 2.598456 2.174056 2.887979 2.259878 19 O 4.485781 2.952535 4.308088 4.609946 5.343667 20 O 2.952571 4.485683 3.868017 3.981317 4.825301 21 C 4.093185 4.093006 4.645019 4.942002 5.623910 22 H 4.136548 4.136193 4.818020 5.322447 5.670163 23 H 4.973689 4.973568 5.618973 5.791584 6.628480 16 17 18 19 20 16 C 0.000000 17 H 1.105112 0.000000 18 H 1.113797 1.762977 0.000000 19 O 3.867900 3.980943 4.825222 0.000000 20 O 4.308051 4.609768 5.343682 2.332740 0.000000 21 C 4.644924 4.941701 5.623874 1.455598 1.455598 22 H 4.817904 5.322137 5.670129 2.083101 2.083100 23 H 5.618884 5.791280 6.628436 2.077948 2.077950 21 22 23 21 C 0.000000 22 H 1.097617 0.000000 23 H 1.097017 1.866170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214515 1.0610480 0.9778966 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7256924968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000095 0.000000 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191258821122E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 0.000618168 -0.002160680 -0.000197490 2 6 0.016116725 -0.005979354 0.012352452 3 6 0.016123097 0.005982780 0.012356383 4 6 0.000618311 0.002158985 -0.000197650 5 1 -0.000835544 0.000205004 -0.000356868 6 1 -0.000835808 -0.000205293 -0.000356915 7 6 -0.015339673 0.001757852 -0.015390555 8 1 0.000283309 -0.000232034 0.000648022 9 6 -0.015344267 -0.001760374 -0.015393634 10 1 0.000284027 0.000232118 0.000648765 11 1 0.001303833 0.000457412 0.000833732 12 1 0.001303728 -0.000457289 0.000833535 13 6 0.001110103 0.000137440 0.001194485 14 1 -0.000814034 -0.000028361 0.000178403 15 1 0.000525581 -0.000164361 -0.000914471 16 6 0.001110300 -0.000136356 0.001196910 17 1 -0.000813180 0.000028235 0.000178811 18 1 0.000525200 0.000164403 -0.000913386 19 8 -0.002033631 -0.000571309 0.001117621 20 8 -0.002033935 0.000570861 0.001113675 21 6 -0.001653811 0.000000180 0.000898888 22 1 -0.000066063 0.000000181 0.000054853 23 1 -0.000152435 -0.000000040 0.000114434 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123097 RMS 0.005233035 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 = 0.000003886 at pt 34 Maximum DWI gradient std dev = 0.005232659 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28884 # 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 0.643317 -0.724499 1.440782 2 6 0 1.109772 -1.386247 0.356617 3 6 0 1.109847 1.386299 0.356246 4 6 0 0.643345 0.724874 1.440589 5 1 0 0.117535 -1.235305 2.242923 6 1 0 0.117561 1.235919 2.242575 7 6 0 -0.664364 -0.677086 -1.036841 8 1 0 -0.205193 -1.443152 -1.625119 9 6 0 -0.664359 0.677021 -1.036858 10 1 0 -0.205251 1.443060 -1.625224 11 1 0 0.923781 2.449324 0.213534 12 1 0 0.923626 -2.449297 0.214197 13 6 0 2.120019 0.771259 -0.574801 14 1 0 2.017321 1.157150 -1.605349 15 1 0 3.116443 1.128220 -0.227276 16 6 0 2.119905 -0.771523 -0.574681 17 1 0 2.016977 -1.157561 -1.605154 18 1 0 3.116333 -1.128584 -0.227276 19 8 0 -1.716094 -1.166750 -0.243528 20 8 0 -1.716065 1.166705 -0.243515 21 6 0 -2.373291 -0.000017 0.327945 22 1 0 -2.202554 -0.000024 1.412125 23 1 0 -3.419212 -0.000005 -0.003072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353109 0.000000 3 C 2.418540 2.772545 0.000000 4 C 1.449372 2.418548 1.353110 0.000000 5 H 1.086646 2.136695 3.378911 2.182319 0.000000 6 H 2.182322 3.378916 2.136699 1.086646 2.471225 7 C 2.801944 2.364781 3.057134 3.132611 3.417575 8 H 3.261316 2.379002 3.696070 3.849535 3.887043 9 C 3.132567 3.057186 2.364661 2.801808 3.876250 10 H 3.849516 3.696208 2.378850 3.261152 4.715972 11 H 3.414374 3.842742 1.088582 2.134956 4.283100 12 H 2.134951 1.088582 3.842740 3.414375 2.497857 13 C 2.912132 2.557923 1.505181 2.498903 3.996975 14 H 3.835024 3.337937 2.173448 3.369334 4.913474 15 H 3.511600 3.269587 2.105596 3.010096 4.547700 16 C 2.498923 1.505182 2.557936 2.912172 3.487617 17 H 3.369304 2.173445 3.337843 3.834967 4.292041 18 H 3.010234 2.105613 3.269728 3.511801 3.886651 19 O 2.932458 2.897218 3.855351 3.461422 3.090200 20 O 3.461242 3.855266 2.897190 2.932275 3.913326 21 C 3.295938 3.748891 3.748990 3.295988 3.375988 22 H 2.936778 3.742621 3.742829 2.936908 2.756621 23 H 4.371927 4.750025 4.750086 4.371953 4.367956 6 7 8 9 10 6 H 0.000000 7 C 3.876282 0.000000 8 H 4.715999 1.069471 0.000000 9 C 3.417374 1.354107 2.247670 0.000000 10 H 3.886770 2.247665 2.886212 1.069472 0.000000 11 H 2.497869 3.722913 4.450461 2.688258 2.380822 12 H 4.283093 2.688409 2.381102 3.722997 4.450649 13 C 3.487600 3.172376 3.378371 2.824029 2.638481 14 H 4.292064 3.298342 3.420750 2.783005 2.240975 15 H 3.886523 4.267203 4.427097 3.892746 3.617601 16 C 3.997016 2.823944 2.638292 3.172383 3.378515 17 H 4.913405 2.782701 2.240536 3.298214 3.420808 18 H 4.547931 3.892674 3.617382 4.267232 4.427249 19 O 3.913543 1.405437 2.065917 2.266056 3.317053 20 O 3.089921 2.266055 3.317065 1.405442 2.065926 21 C 3.376047 2.289431 3.255418 2.289436 3.255417 22 H 2.756834 2.970164 3.911128 2.970176 3.911163 23 H 4.367974 3.019322 3.878612 3.019319 3.878577 11 12 13 14 15 11 H 0.000000 12 H 4.898622 0.000000 13 C 2.206437 3.525033 0.000000 14 H 2.484730 4.184899 1.105210 0.000000 15 H 2.597576 4.219238 1.114027 1.762950 0.000000 16 C 3.525032 2.206432 1.542781 2.189196 2.173200 17 H 4.184773 2.484761 2.189199 2.314711 2.886549 18 H 4.219363 2.597527 2.173204 2.886433 2.256803 19 O 4.500426 2.970280 4.310613 4.603636 5.349819 20 O 2.970318 4.500327 3.870615 3.974022 4.832689 21 C 4.108899 4.108720 4.647543 4.934992 5.631907 22 H 4.148481 4.148129 4.819480 5.315219 5.679111 23 H 4.990763 4.990639 5.621814 5.784651 6.636109 16 17 18 19 20 16 C 0.000000 17 H 1.105212 0.000000 18 H 1.114025 1.762944 0.000000 19 O 3.870498 3.973655 4.832605 0.000000 20 O 4.310576 4.603463 5.349830 2.333455 0.000000 21 C 4.647448 4.934697 5.631865 1.455938 1.455938 22 H 4.819363 5.314913 5.679070 2.083045 2.083044 23 H 5.621725 5.784354 6.636061 2.078394 2.078397 21 22 23 21 C 0.000000 22 H 1.097541 0.000000 23 H 1.097051 1.866289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135538 1.0557998 0.9738645 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3202335123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000100 0.000000 0.000092 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224118718916E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-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 0.000548410 -0.001630659 0.000028916 2 6 0.015518786 -0.005467036 0.011694823 3 6 0.015524557 0.005470170 0.011698305 4 6 0.000548715 0.001629123 0.000028899 5 1 -0.000731882 0.000176677 -0.000318848 6 1 -0.000732108 -0.000176952 -0.000318892 7 6 -0.014776196 0.001205683 -0.014790290 8 1 0.000035946 -0.000177932 0.000359969 9 6 -0.014779555 -0.001207827 -0.014792665 10 1 0.000036509 0.000177979 0.000360583 11 1 0.001478291 0.000481157 0.000966842 12 1 0.001478106 -0.000480985 0.000966621 13 6 0.001523937 0.000154196 0.001348709 14 1 -0.000850025 -0.000048590 0.000198086 15 1 0.000547600 -0.000141528 -0.000972862 16 6 0.001523869 -0.000153085 0.001351083 17 1 -0.000849274 0.000048497 0.000198478 18 1 0.000547224 0.000141523 -0.000971861 19 8 -0.002334067 -0.000468282 0.000932630 20 8 -0.002334672 0.000467580 0.000928722 21 6 -0.001697061 0.000000174 0.000915371 22 1 -0.000064005 0.000000167 0.000055697 23 1 -0.000163103 -0.000000048 0.000131687 ------------------------------------------------------------------- Cartesian Forces: Max 0.015524557 RMS 0.005015986 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 = 0.000002344 at pt 34 Maximum DWI gradient std dev = 0.003923078 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # 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 0.643823 -0.725877 1.440841 2 6 0 1.123882 -1.391049 0.367230 3 6 0 1.123962 1.391104 0.366862 4 6 0 0.643852 0.726251 1.440648 5 1 0 0.109911 -1.233589 2.239770 6 1 0 0.109934 1.234200 2.239422 7 6 0 -0.677845 -0.675989 -1.050238 8 1 0 -0.205616 -1.445399 -1.622834 9 6 0 -0.677844 0.675922 -1.050258 10 1 0 -0.205669 1.445308 -1.622933 11 1 0 0.940846 2.454630 0.224777 12 1 0 0.940689 -2.454601 0.225437 13 6 0 2.121586 0.771388 -0.573497 14 1 0 2.007816 1.156564 -1.603310 15 1 0 3.122820 1.126922 -0.238113 16 6 0 2.121472 -0.771651 -0.573376 17 1 0 2.007480 -1.156975 -1.603110 18 1 0 3.122705 -1.127286 -0.238103 19 8 0 -1.717818 -1.167046 -0.242950 20 8 0 -1.717789 1.167001 -0.242940 21 6 0 -2.374878 -0.000017 0.328798 22 1 0 -2.203211 -0.000022 1.412751 23 1 0 -3.421073 -0.000005 -0.001513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351129 0.000000 3 C 2.421894 2.782153 0.000000 4 C 1.452128 2.421903 1.351130 0.000000 5 H 1.086794 2.135260 3.380103 2.182810 0.000000 6 H 2.182813 3.380107 2.135264 1.086794 2.467789 7 C 2.820421 2.401406 3.086673 3.149234 3.428649 8 H 3.259657 2.393924 3.711120 3.850010 3.881254 9 C 3.149193 3.086722 2.401295 2.820288 3.884723 10 H 3.849986 3.711249 2.393771 3.259487 4.711321 11 H 3.417990 3.852666 1.088488 2.133973 4.284111 12 H 2.133968 1.088489 3.852666 3.417991 2.497719 13 C 2.912584 2.560569 1.504519 2.498503 3.997654 14 H 3.830263 3.339865 2.172046 3.363220 4.907559 15 H 3.520962 3.271448 2.105046 3.020606 4.559554 16 C 2.498521 1.504520 2.560582 2.912621 3.489062 17 H 3.363189 2.172044 3.339776 3.830207 4.286533 18 H 3.020734 2.105063 3.271581 3.521153 3.902317 19 O 2.933792 2.915091 3.871914 3.463605 3.083654 20 O 3.463426 3.871824 2.915070 2.933612 3.907323 21 C 3.297889 3.765337 3.765441 3.297939 3.368634 22 H 2.938241 3.754679 3.754889 2.938369 2.748851 23 H 4.373861 4.767346 4.767413 4.373887 4.360382 6 7 8 9 10 6 H 0.000000 7 C 3.884750 0.000000 8 H 4.711352 1.069045 0.000000 9 C 3.428449 1.351910 2.247408 0.000000 10 H 3.880973 2.247404 2.890706 1.069046 0.000000 11 H 2.497730 3.747879 4.465228 2.722071 2.397343 12 H 4.284103 2.722216 2.397626 3.747961 4.465410 13 C 3.489048 3.187318 3.380994 2.841341 2.640378 14 H 4.286557 3.298017 3.416120 2.783820 2.232325 15 H 3.902201 4.284284 4.428631 3.912547 3.619106 16 C 3.997693 2.841254 2.640197 3.187326 3.381132 17 H 4.907489 2.783521 2.231899 3.297897 3.416182 18 H 4.559774 3.912469 3.618894 4.284311 4.428776 19 O 3.907535 1.405132 2.065990 2.264911 3.318936 20 O 3.083376 2.264911 3.318946 1.405136 2.065997 21 C 3.368689 2.288798 3.256330 2.288801 3.256329 22 H 2.749060 2.974893 3.910789 2.974905 3.910822 23 H 4.360397 3.013649 3.880336 3.013644 3.880304 11 12 13 14 15 11 H 0.000000 12 H 4.909230 0.000000 13 C 2.205605 3.527012 0.000000 14 H 2.483003 4.186118 1.105358 0.000000 15 H 2.595782 4.219464 1.114162 1.762916 0.000000 16 C 3.527011 2.205600 1.543038 2.188994 2.172481 17 H 4.185997 2.483034 2.188997 2.313539 2.885028 18 H 4.219584 2.595732 2.172485 2.884915 2.254208 19 O 4.517056 2.990793 4.313677 4.596748 5.356686 20 O 2.990834 4.516955 3.873832 3.966214 4.840777 21 C 4.126758 4.126578 4.650525 4.927345 5.640572 22 H 4.161933 4.161583 4.821216 5.307265 5.688757 23 H 5.010267 5.010141 5.625236 5.777218 6.644432 16 17 18 19 20 16 C 0.000000 17 H 1.105360 0.000000 18 H 1.114159 1.762909 0.000000 19 O 3.873715 3.965852 4.840689 0.000000 20 O 4.313639 4.596581 5.356693 2.334047 0.000000 21 C 4.650429 4.927056 5.640525 1.456220 1.456221 22 H 4.821098 5.306965 5.688710 2.083002 2.083000 23 H 5.625146 5.776927 6.644378 2.078786 2.078789 21 22 23 21 C 0.000000 22 H 1.097463 0.000000 23 H 1.097101 1.866368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056537 1.0502876 0.9696927 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8935597795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255452041519E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 0.000505279 -0.001211198 0.000170867 2 6 0.014628622 -0.004802568 0.010888799 3 6 0.014633728 0.004805323 0.010891840 4 6 0.000505737 0.001209808 0.000170930 5 1 -0.000617560 0.000146384 -0.000275900 6 1 -0.000617733 -0.000146630 -0.000275942 7 6 -0.013964930 0.000814621 -0.013854360 8 1 -0.000171830 -0.000129976 0.000107593 9 6 -0.013967219 -0.000816408 -0.013856095 10 1 -0.000171383 0.000129991 0.000108097 11 1 0.001587869 0.000476486 0.001053199 12 1 0.001587638 -0.000476282 0.001052961 13 6 0.001851724 0.000151348 0.001437293 14 1 -0.000853420 -0.000065093 0.000214290 15 1 0.000542414 -0.000110578 -0.000988976 16 6 0.001851508 -0.000150231 0.001439537 17 1 -0.000852754 0.000065035 0.000214650 18 1 0.000542061 0.000110546 -0.000988058 19 8 -0.002549914 -0.000349392 0.000689997 20 8 -0.002550765 0.000348556 0.000686186 21 6 -0.001694848 0.000000160 0.000910186 22 1 -0.000054679 0.000000151 0.000054385 23 1 -0.000169547 -0.000000052 0.000148523 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633728 RMS 0.004712413 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 = 0.000001396 at pt 34 Maximum DWI gradient std dev = 0.003066797 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80446 # 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 0.644324 -0.726957 1.441035 2 6 0 1.137950 -1.395477 0.377677 3 6 0 1.138034 1.395535 0.377312 4 6 0 0.644353 0.727329 1.440842 5 1 0 0.103158 -1.232100 2.236904 6 1 0 0.103179 1.232708 2.236555 7 6 0 -0.691316 -0.675190 -1.063490 8 1 0 -0.208356 -1.447095 -1.622971 9 6 0 -0.691316 0.675121 -1.063511 10 1 0 -0.208403 1.447004 -1.623065 11 1 0 0.959962 2.460145 0.237506 12 1 0 0.959803 -2.460114 0.238163 13 6 0 2.123534 0.771513 -0.572046 14 1 0 1.997801 1.155790 -1.601003 15 1 0 3.129474 1.125928 -0.249634 16 6 0 2.123420 -0.771775 -0.571922 17 1 0 1.997472 -1.156201 -1.600799 18 1 0 3.129354 -1.126293 -0.249613 19 8 0 -1.719791 -1.167272 -0.242528 20 8 0 -1.719763 1.167226 -0.242520 21 6 0 -2.376549 -0.000017 0.329695 22 1 0 -2.203763 -0.000021 1.413390 23 1 0 -3.423111 -0.000006 0.000345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349562 0.000000 3 C 2.424919 2.791013 0.000000 4 C 1.454287 2.424926 1.349562 0.000000 5 H 1.086939 2.134060 3.381348 2.183109 0.000000 6 H 2.183112 3.381352 2.134063 1.086938 2.464808 7 C 2.838884 2.437620 3.116141 3.165873 3.440049 8 H 3.260950 2.412011 3.727525 3.852556 3.878388 9 C 3.165835 3.116186 2.437517 2.838754 3.893767 10 H 3.852526 3.727644 2.411856 3.260774 4.708930 11 H 3.421364 3.862273 1.088417 2.133138 4.285368 12 H 2.133134 1.088417 3.862274 3.421365 2.497363 13 C 2.913069 2.563045 1.503959 2.498330 3.998322 14 H 3.825001 3.341180 2.170347 3.356818 4.901144 15 H 3.530937 3.273709 2.105131 3.031900 4.571843 16 C 2.498346 1.503960 2.563057 2.913104 3.490395 17 H 3.356786 2.170345 3.341095 3.824945 4.280438 18 H 3.032018 2.105147 3.273836 3.531117 3.918140 19 O 2.935524 2.933158 3.888361 3.465895 3.078137 20 O 3.465718 3.888267 2.933142 2.935347 3.902224 21 C 3.299878 3.781708 3.781816 3.299929 3.362205 22 H 2.939524 3.766570 3.766782 2.939652 2.741912 23 H 4.375851 4.784662 4.784735 4.375878 4.353714 6 7 8 9 10 6 H 0.000000 7 C 3.893789 0.000000 8 H 4.708964 1.068694 0.000000 9 C 3.439849 1.350311 2.247231 0.000000 10 H 3.878101 2.247228 2.894098 1.068694 0.000000 11 H 2.497374 3.774869 4.482507 2.757839 2.419351 12 H 4.285360 2.757979 2.419633 3.774950 4.482683 13 C 3.490383 3.202788 3.385909 2.859058 2.645536 14 H 4.280463 3.297386 3.412128 2.784114 2.225450 15 H 3.918034 4.301723 4.432563 3.932437 3.623648 16 C 3.998358 2.858970 2.645362 3.202797 3.386042 17 H 4.901073 2.783820 2.225037 3.297272 3.412193 18 H 4.572051 3.932354 3.623443 4.301749 4.432702 19 O 3.902433 1.404950 2.066001 2.264109 3.320334 20 O 3.077860 2.264110 3.320342 1.404954 2.066007 21 C 3.362259 2.288413 3.256992 2.288415 3.256992 22 H 2.742117 2.979645 3.910903 2.979656 3.910933 23 H 4.353727 3.008375 3.881220 3.008370 3.881191 11 12 13 14 15 11 H 0.000000 12 H 4.920260 0.000000 13 C 2.204712 3.529040 0.000000 14 H 2.481647 4.187450 1.105545 0.000000 15 H 2.593111 4.219611 1.114214 1.762889 0.000000 16 C 3.529039 2.204707 1.543288 2.188674 2.171932 17 H 4.187333 2.481679 2.188677 2.311991 2.883607 18 H 4.219726 2.593060 2.171936 2.883499 2.252221 19 O 4.535380 3.013756 4.317247 4.589397 5.364158 20 O 3.013800 4.535276 3.877642 3.958015 4.849418 21 C 4.146469 4.146287 4.653939 4.919189 5.649749 22 H 4.176634 4.176286 4.823145 5.298642 5.698844 23 H 5.031890 5.031761 5.629223 5.769442 6.653314 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 H 1.114212 1.762883 0.000000 19 O 3.877524 3.957659 4.849324 0.000000 20 O 4.317208 4.589234 5.364161 2.334499 0.000000 21 C 4.653842 4.918905 5.649696 1.456453 1.456453 22 H 4.823027 5.298345 5.698790 2.082971 2.082969 23 H 5.629132 5.769157 6.653255 2.079134 2.079137 21 22 23 21 C 0.000000 22 H 1.097384 0.000000 23 H 1.097161 1.866415 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978721 1.0445500 0.9654087 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4517322559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000114 0.000000 0.000049 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284879177277E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487520 -0.000893090 0.000256674 2 6 0.013603199 -0.004091320 0.010024664 3 6 0.013607636 0.004093680 0.010027294 4 6 0.000488111 0.000891838 0.000256778 5 1 -0.000505531 0.000117052 -0.000232464 6 1 -0.000505644 -0.000117262 -0.000232501 7 6 -0.013034852 0.000548128 -0.012747379 8 1 -0.000331854 -0.000091743 -0.000094362 9 6 -0.013036303 -0.000549616 -0.012748592 10 1 -0.000331482 0.000091738 -0.000093937 11 1 0.001637678 0.000449363 0.001095832 12 1 0.001637426 -0.000449143 0.001095585 13 6 0.002089761 0.000134695 0.001468800 14 1 -0.000830230 -0.000076643 0.000226816 15 1 0.000518346 -0.000078422 -0.000971378 16 6 0.002089484 -0.000133599 0.001470876 17 1 -0.000829639 0.000076618 0.000227137 18 1 0.000518029 0.000078378 -0.000970546 19 8 -0.002699934 -0.000234121 0.000418447 20 8 -0.002700979 0.000233248 0.000414793 21 6 -0.001658908 0.000000141 0.000891083 22 1 -0.000039210 0.000000134 0.000051458 23 1 -0.000172625 -0.000000053 0.000164921 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607636 RMS 0.004369137 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 = 0.000000801 at pt 34 Maximum DWI gradient std dev = 0.002548820 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # 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 0.644850 -0.727807 1.441332 2 6 0 1.151967 -1.399490 0.387973 3 6 0 1.152056 1.399550 0.387610 4 6 0 0.644880 0.728178 1.441139 5 1 0 0.097280 -1.230839 2.234336 6 1 0 0.097300 1.231445 2.233987 7 6 0 -0.704779 -0.674602 -1.076533 8 1 0 -0.213137 -1.448345 -1.625259 9 6 0 -0.704780 0.674532 -1.076555 10 1 0 -0.213179 1.448255 -1.625348 11 1 0 0.980835 2.465711 0.251497 12 1 0 0.980672 -2.465677 0.252151 13 6 0 2.125841 0.771624 -0.570472 14 1 0 1.987438 1.154858 -1.598423 15 1 0 3.136289 1.125257 -0.261637 16 6 0 2.125727 -0.771884 -0.570346 17 1 0 1.987116 -1.155270 -1.598214 18 1 0 3.136165 -1.125622 -0.261607 19 8 0 -1.722016 -1.167429 -0.242295 20 8 0 -1.721988 1.167383 -0.242291 21 6 0 -2.378297 -0.000017 0.330636 22 1 0 -2.204129 -0.000019 1.414032 23 1 0 -3.425326 -0.000007 0.002552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348292 0.000000 3 C 2.427599 2.799040 0.000000 4 C 1.455985 2.427605 1.348292 0.000000 5 H 1.087074 2.133041 3.382587 2.183294 0.000000 6 H 2.183296 3.382590 2.133044 1.087074 2.462285 7 C 2.857267 2.473407 3.145418 3.182459 3.451746 8 H 3.264858 2.432899 3.745117 3.856973 3.878162 9 C 3.182423 3.145460 2.473312 2.857139 3.903298 10 H 3.856940 3.745228 2.432743 3.264678 4.708618 11 H 3.424493 3.871394 1.088367 2.132402 4.286817 12 H 2.132398 1.088367 3.871395 3.424494 2.496851 13 C 2.913586 2.565304 1.503487 2.498343 3.998983 14 H 3.819304 3.341927 2.168425 3.350143 4.894312 15 H 3.541358 3.276260 2.105692 3.043721 4.584392 16 C 2.498357 1.503487 2.565315 2.913618 3.491630 17 H 3.350111 2.168423 3.341846 3.819247 4.273831 18 H 3.043831 2.105707 3.276380 3.541528 3.933907 19 O 2.937673 2.951417 3.904670 3.468353 3.073688 20 O 3.468177 3.904572 2.951407 2.937499 3.898062 21 C 3.301930 3.797970 3.798082 3.301982 3.356706 22 H 2.940596 3.778187 3.778401 2.940724 2.735745 23 H 4.377913 4.801949 4.802026 4.377940 4.347938 6 7 8 9 10 6 H 0.000000 7 C 3.903318 0.000000 8 H 4.708655 1.068406 0.000000 9 C 3.451546 1.349134 2.247087 0.000000 10 H 3.877869 2.247084 2.896600 1.068406 0.000000 11 H 2.496860 3.803488 4.501957 2.795235 2.446105 12 H 4.286809 2.795370 2.446387 3.803567 4.502126 13 C 3.491620 3.218707 3.392883 2.877145 2.653603 14 H 4.273857 3.296562 3.408800 2.784079 2.220253 15 H 3.933811 4.319415 4.438642 3.952348 3.630836 16 C 3.999016 2.877056 2.653436 3.218716 3.393011 17 H 4.894240 2.783790 2.219851 3.296454 3.408868 18 H 4.584589 3.952261 3.630636 4.319439 4.438777 19 O 3.898266 1.404850 2.065967 2.263532 3.321329 20 O 3.073412 2.263533 3.321335 1.404853 2.065972 21 C 3.356758 2.288199 3.257468 2.288201 3.257468 22 H 2.735947 2.984297 3.911392 2.984308 3.911420 23 H 4.347950 3.003479 3.881445 3.003472 3.881418 11 12 13 14 15 11 H 0.000000 12 H 4.931388 0.000000 13 C 2.203770 3.531039 0.000000 14 H 2.480683 4.188851 1.105761 0.000000 15 H 2.589615 4.219653 1.114199 1.762876 0.000000 16 C 3.531038 2.203766 1.543508 2.188242 2.171562 17 H 4.188740 2.480715 2.188246 2.310129 2.882333 18 H 4.219763 2.589564 2.171565 2.882229 2.250880 19 O 4.555100 3.038823 4.321299 4.581719 5.372142 20 O 3.038871 4.554994 3.882025 3.949569 4.858498 21 C 4.167714 4.167531 4.657755 4.910667 5.659301 22 H 4.192291 4.191944 4.825177 5.289410 5.709131 23 H 5.055293 5.055161 5.633758 5.761497 6.662643 16 17 18 19 20 16 C 0.000000 17 H 1.105763 0.000000 18 H 1.114197 1.762870 0.000000 19 O 3.881906 3.949218 4.858399 0.000000 20 O 4.321260 4.581561 5.372141 2.334812 0.000000 21 C 4.657658 4.910388 5.659243 1.456642 1.456643 22 H 4.825058 5.289118 5.709071 2.082955 2.082953 23 H 5.633666 5.761217 6.662579 2.079445 2.079448 21 22 23 21 C 0.000000 22 H 1.097306 0.000000 23 H 1.097228 1.866440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902893 1.0386158 0.9610300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9992788192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312224911940E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493238 -0.000656951 0.000308626 2 6 0.012535024 -0.003399951 0.009154541 3 6 0.012538824 0.003401941 0.009156792 4 6 0.000493941 0.000655829 0.000308751 5 1 -0.000403034 0.000090503 -0.000191509 6 1 -0.000403092 -0.000090676 -0.000191536 7 6 -0.012060673 0.000369364 -0.011577389 8 1 -0.000445949 -0.000063315 -0.000243921 9 6 -0.012061484 -0.000370602 -0.011578148 10 1 -0.000445633 0.000063296 -0.000243561 11 1 0.001636201 0.000406347 0.001101029 12 1 0.001635944 -0.000406128 0.001100781 13 6 0.002245704 0.000110781 0.001455281 14 1 -0.000786630 -0.000082943 0.000235547 15 1 0.000482842 -0.000049798 -0.000928815 16 6 0.002245426 -0.000109727 0.001457167 17 1 -0.000786106 0.000082946 0.000235826 18 1 0.000482566 0.000049749 -0.000928069 19 8 -0.002802824 -0.000135001 0.000140256 20 8 -0.002803997 0.000134156 0.000136789 21 6 -0.001598102 0.000000116 0.000863380 22 1 -0.000019151 0.000000119 0.000047373 23 1 -0.000173035 -0.000000053 0.000180810 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538824 RMS 0.004014624 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002303928 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32012 # 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 0.645435 -0.728478 1.441715 2 6 0 1.165935 -1.403070 0.398131 3 6 0 1.166028 1.403132 0.397771 4 6 0 0.645465 0.728848 1.441523 5 1 0 0.092249 -1.229801 2.232067 6 1 0 0.092268 1.230405 2.231718 7 6 0 -0.718239 -0.674164 -1.089327 8 1 0 -0.219689 -1.449250 -1.629401 9 6 0 -0.718241 0.674093 -1.089349 10 1 0 -0.219727 1.449159 -1.629485 11 1 0 1.003155 2.471179 0.266520 12 1 0 1.002989 -2.471142 0.267170 13 6 0 2.128482 0.771713 -0.568797 14 1 0 1.976891 1.153810 -1.595565 15 1 0 3.143180 1.124892 -0.273942 16 6 0 2.128368 -0.771972 -0.568669 17 1 0 1.976576 -1.154222 -1.595352 18 1 0 3.143052 -1.125258 -0.273902 19 8 0 -1.724504 -1.167522 -0.242283 20 8 0 -1.724478 1.167475 -0.242281 21 6 0 -2.380113 -0.000017 0.331623 22 1 0 -2.204227 -0.000017 1.414666 23 1 0 -3.427722 -0.000007 0.005162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347242 0.000000 3 C 2.429938 2.806202 0.000000 4 C 1.457326 2.429944 1.347242 0.000000 5 H 1.087196 2.132169 3.383781 2.183417 0.000000 6 H 2.183419 3.383783 2.132171 1.087196 2.460205 7 C 2.875540 2.508774 3.174442 3.198957 3.463709 8 H 3.271040 2.456211 3.763738 3.863052 3.880258 9 C 3.198922 3.174480 2.508684 2.875414 3.913248 10 H 3.863015 3.763841 2.456055 3.270856 4.710174 11 H 3.427369 3.879901 1.088338 2.131735 4.288401 12 H 2.131732 1.088339 3.879902 3.427370 2.496236 13 C 2.914131 2.567319 1.503085 2.498512 3.999643 14 H 3.813247 3.342171 2.166345 3.343230 4.887151 15 H 3.552069 3.278990 2.106596 3.055855 4.597047 16 C 2.498525 1.503085 2.567330 2.914160 3.492780 17 H 3.343198 2.166343 3.342093 3.813190 4.266795 18 H 3.055956 2.106609 3.279104 3.552229 3.949457 19 O 2.940276 2.969891 3.920855 3.471048 3.070322 20 O 3.470874 3.920754 2.969886 2.940105 3.894846 21 C 3.304073 3.814110 3.814225 3.304125 3.352108 22 H 2.941421 3.789444 3.789660 2.941549 2.730259 23 H 4.380064 4.819200 4.819282 4.380093 4.343005 6 7 8 9 10 6 H 0.000000 7 C 3.913265 0.000000 8 H 4.710213 1.068171 0.000000 9 C 3.463509 1.348257 2.246952 0.000000 10 H 3.879959 2.246951 2.898410 1.068172 0.000000 11 H 2.496245 3.833367 4.523233 2.833921 2.476853 12 H 4.288393 2.834050 2.477133 3.833443 4.523395 13 C 3.492771 3.235016 3.401686 2.895572 2.664223 14 H 4.266821 3.295678 3.406176 2.783904 2.216645 15 H 3.949370 4.337281 4.446613 3.972238 3.640301 16 C 3.999672 2.895482 2.664062 3.235026 3.401809 17 H 4.887077 2.783621 2.216254 3.295575 3.406246 18 H 4.597234 3.972149 3.640107 4.337303 4.446742 19 O 3.895048 1.404798 2.065898 2.263102 3.322003 20 O 3.070049 2.263103 3.322008 1.404800 2.065903 21 C 3.352159 2.288100 3.257810 2.288101 3.257810 22 H 2.730458 2.988748 3.912162 2.988758 3.912188 23 H 4.343017 2.998949 3.881182 2.998942 3.881158 11 12 13 14 15 11 H 0.000000 12 H 4.942322 0.000000 13 C 2.202794 3.532943 0.000000 14 H 2.480117 4.190292 1.105997 0.000000 15 H 2.585400 4.219560 1.114131 1.762882 0.000000 16 C 3.532941 2.202790 1.543685 2.187715 2.171359 17 H 4.190185 2.480150 2.187719 2.308032 2.881223 18 H 4.219665 2.585350 2.171362 2.881123 2.250150 19 O 4.575932 3.065647 4.325823 4.573870 5.380568 20 O 3.065699 4.575823 3.886971 3.941028 4.867947 21 C 4.190174 4.189988 4.661947 4.901924 5.669117 22 H 4.208605 4.208259 4.827221 5.279636 5.719404 23 H 5.080133 5.079996 5.638828 5.753561 6.672335 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 H 1.114129 1.762876 0.000000 19 O 3.886851 3.940682 4.867842 0.000000 20 O 4.325783 4.573716 5.380564 2.334996 0.000000 21 C 4.661849 4.901649 5.669054 1.456797 1.456798 22 H 4.827101 5.279348 5.719337 2.082950 2.082948 23 H 5.638736 5.753286 6.672266 2.079728 2.079731 21 22 23 21 C 0.000000 22 H 1.097232 0.000000 23 H 1.097298 1.866452 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829545 1.0325049 0.9565644 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5393612104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337436268361E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520715 -0.000483559 0.000341429 2 6 0.011476056 -0.002766411 0.008308397 3 6 0.011479274 0.002768073 0.008310313 4 6 0.000521496 0.000482561 0.000341567 5 1 -0.000313353 0.000067736 -0.000154773 6 1 -0.000313362 -0.000067876 -0.000154786 7 6 -0.011085926 0.000249866 -0.010412812 8 1 -0.000520469 -0.000043164 -0.000346214 9 6 -0.011086275 -0.000250907 -0.010413210 10 1 -0.000520190 0.000043138 -0.000345901 11 1 0.001593291 0.000353781 0.001076291 12 1 0.001593044 -0.000353573 0.001076049 13 6 0.002332213 0.000085215 0.001409807 14 1 -0.000728526 -0.000084423 0.000240555 15 1 0.000441699 -0.000027055 -0.000869091 16 6 0.002331971 -0.000084226 0.001411499 17 1 -0.000728064 0.000084446 0.000240794 18 1 0.000441466 0.000027006 -0.000868428 19 8 -0.002873391 -0.000057905 -0.000128807 20 8 -0.002874643 0.000057131 -0.000132058 21 6 -0.001519512 0.000000091 0.000830809 22 1 0.000003833 0.000000104 0.000042517 23 1 -0.000171344 -0.000000050 0.000196054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011479274 RMS 0.003665718 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271010 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # 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 0.646115 -0.729010 1.442179 2 6 0 1.179862 -1.406219 0.408162 3 6 0 1.179958 1.406283 0.407804 4 6 0 0.646147 0.729378 1.441986 5 1 0 0.088024 -1.228968 2.230089 6 1 0 0.088043 1.229570 2.229739 7 6 0 -0.731702 -0.673834 -1.101845 8 1 0 -0.227770 -1.449893 -1.635108 9 6 0 -0.731705 0.673762 -1.101868 10 1 0 -0.227804 1.449802 -1.635188 11 1 0 1.026618 2.476426 0.282356 12 1 0 1.026448 -2.476386 0.283003 13 6 0 2.131438 0.771777 -0.567037 14 1 0 1.966318 1.152687 -1.592426 15 1 0 3.150092 1.124793 -0.286385 16 6 0 2.131323 -0.772035 -0.566907 17 1 0 1.966009 -1.153098 -1.592210 18 1 0 3.149960 -1.125159 -0.286336 19 8 0 -1.727277 -1.167560 -0.242517 20 8 0 -1.727252 1.167512 -0.242519 21 6 0 -2.381988 -0.000017 0.332659 22 1 0 -2.203974 -0.000016 1.415284 23 1 0 -3.430303 -0.000008 0.008235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346361 0.000000 3 C 2.431953 2.812502 0.000000 4 C 1.458388 2.431958 1.346361 0.000000 5 H 1.087303 2.131419 3.384906 2.183512 0.000000 6 H 2.183514 3.384907 2.131421 1.087303 2.458539 7 C 2.893697 2.543734 3.203182 3.215361 3.475904 8 H 3.279183 2.481589 3.783244 3.870590 3.884364 9 C 3.215327 3.203216 2.543649 2.893572 3.923553 10 H 3.870548 3.783340 2.481432 3.278994 4.713377 11 H 3.429984 3.887704 1.088328 2.131122 4.290055 12 H 2.131119 1.088328 3.887706 3.429985 2.495563 13 C 2.914703 2.569081 1.502740 2.498812 4.000305 14 H 3.806907 3.341985 2.164161 3.336121 4.879743 15 H 3.562922 3.281802 2.107738 3.068120 4.609674 16 C 2.498823 1.502740 2.569090 2.914729 3.493858 17 H 3.336088 2.164159 3.341910 3.806849 4.259408 18 H 3.068214 2.107750 3.281910 3.563073 3.964672 19 O 2.943386 2.988611 3.936954 3.474056 3.068040 20 O 3.473885 3.936850 2.988612 2.943219 3.892574 21 C 3.306339 3.830128 3.830247 3.306391 3.348361 22 H 2.941966 3.800269 3.800486 2.942094 2.725341 23 H 4.382331 4.836423 4.836509 4.382361 4.338847 6 7 8 9 10 6 H 0.000000 7 C 3.923568 0.000000 8 H 4.713418 1.067982 0.000000 9 C 3.475704 1.347596 2.246821 0.000000 10 H 3.884061 2.246820 2.899696 1.067982 0.000000 11 H 2.495571 3.864174 4.546003 2.873565 2.510878 12 H 4.290047 2.873690 2.511155 3.864246 4.546159 13 C 3.493851 3.251674 3.412104 2.914316 2.677067 14 H 4.259434 3.294869 3.404301 2.783764 2.214560 15 H 3.964594 4.355268 4.456233 3.992090 3.651723 16 C 4.000331 2.914227 2.676914 3.251683 3.412223 17 H 4.879668 2.783487 2.214181 3.294770 3.404373 18 H 4.609851 3.991998 3.651534 4.355287 4.456357 19 O 3.892772 1.404771 2.065804 2.262767 3.322430 20 O 3.067769 2.262768 3.322434 1.404773 2.065808 21 C 3.348411 2.288072 3.258052 2.288073 3.258053 22 H 2.725539 2.992917 3.913108 2.992926 3.913132 23 H 4.338860 2.994789 3.880587 2.994783 3.880565 11 12 13 14 15 11 H 0.000000 12 H 4.952813 0.000000 13 C 2.201800 3.534704 0.000000 14 H 2.479945 4.191749 1.106246 0.000000 15 H 2.580605 4.219307 1.114020 1.762908 0.000000 16 C 3.534702 2.201797 1.543812 2.187115 2.171298 17 H 4.191646 2.479978 2.187119 2.305785 2.880280 18 H 4.219408 2.580555 2.171300 2.880184 2.249951 19 O 4.597616 3.093898 4.330823 4.566010 5.389391 20 O 3.093954 4.597503 3.892481 3.932548 4.877729 21 C 4.213537 4.213349 4.666491 4.893102 5.679113 22 H 4.225283 4.224938 4.829188 5.269381 5.729476 23 H 5.106076 5.105935 5.644426 5.745810 6.682333 16 17 18 19 20 16 C 0.000000 17 H 1.106247 0.000000 18 H 1.114019 1.762903 0.000000 19 O 3.892360 3.932206 4.877619 0.000000 20 O 4.330783 4.565860 5.389384 2.335073 0.000000 21 C 4.666392 4.892831 5.679045 1.456925 1.456926 22 H 4.829068 5.269096 5.729404 2.082955 2.082953 23 H 5.644333 5.745539 6.682260 2.079988 2.079991 21 22 23 21 C 0.000000 22 H 1.097163 0.000000 23 H 1.097367 1.866459 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758936 1.0262300 0.9520125 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0740109622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360534688946E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567949 -0.000356804 0.000364078 2 6 0.010453662 -0.002209081 0.007502277 3 6 0.010456355 0.002210460 0.007503900 4 6 0.000568778 0.000355926 0.000364233 5 1 -0.000237150 0.000049110 -0.000122967 6 1 -0.000237117 -0.000049221 -0.000122967 7 6 -0.010136340 0.000169676 -0.009294994 8 1 -0.000563089 -0.000029312 -0.000409458 9 6 -0.010136374 -0.000170562 -0.009295126 10 1 -0.000562838 0.000029281 -0.000409183 11 1 0.001518893 0.000297206 0.001029056 12 1 0.001518664 -0.000297015 0.001028827 13 6 0.002363213 0.000061928 0.001344778 14 1 -0.000661213 -0.000081993 0.000242052 15 1 0.000398978 -0.000010656 -0.000798622 16 6 0.002363030 -0.000061022 0.001346281 17 1 -0.000660808 0.000082032 0.000242253 18 1 0.000398787 0.000010610 -0.000798041 19 8 -0.002921621 -0.000003546 -0.000378532 20 8 -0.002922908 0.000002869 -0.000381532 21 6 -0.001429045 0.000000068 0.000796056 22 1 0.000028175 0.000000093 0.000037179 23 1 -0.000167981 -0.000000048 0.000210454 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456355 RMS 0.003331934 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386655 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # 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 0.646936 -0.729431 1.442724 2 6 0 1.193755 -1.408952 0.418071 3 6 0 1.193855 1.409018 0.417715 4 6 0 0.646969 0.729798 1.442532 5 1 0 0.084557 -1.228320 2.228386 6 1 0 0.084577 1.228921 2.228037 7 6 0 -0.745175 -0.673583 -1.114074 8 1 0 -0.237168 -1.450343 -1.642120 9 6 0 -0.745177 0.673509 -1.114097 10 1 0 -0.237198 1.450251 -1.642195 11 1 0 1.050930 2.481352 0.298799 12 1 0 1.050757 -2.481309 0.299443 13 6 0 2.134694 0.771816 -0.565202 14 1 0 1.955863 1.151529 -1.589009 15 1 0 3.156993 1.124909 -0.298821 16 6 0 2.134579 -0.772073 -0.565070 17 1 0 1.955561 -1.151939 -1.588789 18 1 0 3.156858 -1.125276 -0.298764 19 8 0 -1.730362 -1.167556 -0.243022 20 8 0 -1.730338 1.167508 -0.243027 21 6 0 -2.383915 -0.000017 0.333747 22 1 0 -2.203290 -0.000014 1.415876 23 1 0 -3.433073 -0.000009 0.011836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345613 0.000000 3 C 2.433666 2.817970 0.000000 4 C 1.459230 2.433670 1.345613 0.000000 5 H 1.087394 2.130773 3.385945 2.183598 0.000000 6 H 2.183600 3.385946 2.130775 1.087394 2.457240 7 C 2.911753 2.578310 3.231631 3.231683 3.488299 8 H 3.289014 2.508712 3.803510 3.879405 3.890195 9 C 3.231648 3.231662 2.578229 2.911629 3.934159 10 H 3.879360 3.803599 2.508554 3.288821 4.718016 11 H 3.432332 3.894752 1.088333 2.130552 4.291719 12 H 2.130549 1.088334 3.894754 3.432333 2.494865 13 C 2.915293 2.570592 1.502441 2.499217 4.000968 14 H 3.800356 3.341443 2.161920 3.328859 4.872164 15 H 3.573785 3.284614 2.109041 3.080365 4.622156 16 C 2.499227 1.502441 2.570600 2.915316 3.494875 17 H 3.328826 2.161918 3.341370 3.800297 4.251743 18 H 3.080451 2.109052 3.284717 3.573927 3.979465 19 O 2.947073 3.007619 3.953018 3.477462 3.066836 20 O 3.477292 3.952912 3.007625 2.946910 3.891236 21 C 3.308766 3.846028 3.846149 3.308819 3.345406 22 H 2.942203 3.810595 3.810813 2.942331 2.720873 23 H 4.384743 4.853626 4.853716 4.384774 4.335385 6 7 8 9 10 6 H 0.000000 7 C 3.934173 0.000000 8 H 4.718060 1.067829 0.000000 9 C 3.488099 1.347092 2.246693 0.000000 10 H 3.889888 2.246692 2.900594 1.067829 0.000000 11 H 2.494872 3.895615 4.569966 2.913859 2.547529 12 H 4.291711 2.913979 2.547804 3.895684 4.570115 13 C 3.494869 3.268652 3.423956 2.933361 2.691851 14 H 4.251770 3.294268 3.403225 2.783821 2.213951 15 H 3.979394 4.373342 4.467292 4.011903 3.664838 16 C 4.000991 2.933273 2.691704 3.268660 3.424070 17 H 4.872088 2.783550 2.213583 3.294174 3.403298 18 H 4.622323 4.011810 3.664654 4.373359 4.467412 19 O 3.891431 1.404754 2.065688 2.262495 3.322671 20 O 3.066569 2.262495 3.322673 1.404756 2.065692 21 C 3.345456 2.288088 3.258223 2.288089 3.258223 22 H 2.721070 2.996738 3.914131 2.996746 3.914152 23 H 4.335398 2.991015 3.879800 2.991009 3.879780 11 12 13 14 15 11 H 0.000000 12 H 4.962661 0.000000 13 C 2.200808 3.536291 0.000000 14 H 2.480152 4.193207 1.106501 0.000000 15 H 2.575382 4.218881 1.113880 1.762954 0.000000 16 C 3.536289 2.200804 1.543889 2.186467 2.171349 17 H 4.193108 2.480184 2.186471 2.303469 2.879495 18 H 4.218978 2.575333 2.171351 2.879403 2.250184 19 O 4.619923 3.123273 4.336314 4.558299 5.398587 20 O 3.123334 4.619808 3.898569 3.924284 4.887835 21 C 4.237520 4.237329 4.671366 4.884334 5.689223 22 H 4.242050 4.241706 4.830994 5.258701 5.739188 23 H 5.132815 5.132670 5.650550 5.738412 6.692602 16 17 18 19 20 16 C 0.000000 17 H 1.106503 0.000000 18 H 1.113878 1.762950 0.000000 19 O 3.898447 3.923946 4.887720 0.000000 20 O 4.336274 4.558153 5.398578 2.335064 0.000000 21 C 4.671267 4.884068 5.689151 1.457032 1.457032 22 H 4.830873 5.258420 5.739111 2.082968 2.082966 23 H 5.650456 5.738146 6.692525 2.080227 2.080230 21 22 23 21 C 0.000000 22 H 1.097100 0.000000 23 H 1.097433 1.866466 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691169 1.0197981 0.9473696 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6043747164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381587771361E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.000632211 -0.000264273 0.000381814 2 6 0.009480953 -0.001733722 0.006743636 3 6 0.009483183 0.001734862 0.006745005 4 6 0.000633058 0.000263513 0.000381989 5 1 -0.000173488 0.000034530 -0.000096018 6 1 -0.000173423 -0.000034616 -0.000096003 7 6 -0.009227298 0.000115488 -0.008247408 8 1 -0.000581154 -0.000019926 -0.000442376 9 6 -0.009227129 -0.000116248 -0.008247354 10 1 -0.000580925 0.000019892 -0.000442131 11 1 0.001422220 0.000241033 0.000965973 12 1 0.001422015 -0.000240862 0.000965761 13 6 0.002351760 0.000043016 0.001270653 14 1 -0.000589107 -0.000076803 0.000240357 15 1 0.000357310 0.000000117 -0.000722374 16 6 0.002351646 -0.000042204 0.001271976 17 1 -0.000588755 0.000076850 0.000240524 18 1 0.000357159 -0.000000160 -0.000721870 19 8 -0.002953278 0.000030596 -0.000602845 20 8 -0.002954561 -0.000031171 -0.000605576 21 6 -0.001331653 0.000000049 0.000760953 22 1 0.000052523 0.000000082 0.000031565 23 1 -0.000163266 -0.000000045 0.000223748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009483183 RMS 0.003018287 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592398 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647946 -0.729765 1.443357 2 6 0 1.207617 -1.411294 0.427859 3 6 0 1.207720 1.411361 0.427505 4 6 0 0.647980 0.730131 1.443165 5 1 0 0.081808 -1.227830 2.226947 6 1 0 0.081830 1.228429 2.226598 7 6 0 -0.758661 -0.673390 -1.126007 8 1 0 -0.247707 -1.450650 -1.650210 9 6 0 -0.758663 0.673315 -1.126030 10 1 0 -0.247733 1.450558 -1.650281 11 1 0 1.075817 2.485885 0.315660 12 1 0 1.075640 -2.485839 0.316300 13 6 0 2.138241 0.771833 -0.563292 14 1 0 1.945661 1.150371 -1.585317 15 1 0 3.163870 1.125190 -0.311119 16 6 0 2.138126 -0.772089 -0.563158 17 1 0 1.945365 -1.150781 -1.585093 18 1 0 3.163731 -1.125557 -0.311053 19 8 0 -1.733789 -1.167522 -0.243821 20 8 0 -1.733767 1.167473 -0.243828 21 6 0 -2.385886 -0.000017 0.334894 22 1 0 -2.202098 -0.000013 1.416434 23 1 0 -3.436040 -0.000010 0.016033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344972 0.000000 3 C 2.435103 2.822655 0.000000 4 C 1.459896 2.435106 1.344972 0.000000 5 H 1.087471 2.130217 3.386886 2.183684 0.000000 6 H 2.183685 3.386886 2.130218 1.087471 2.456259 7 C 2.929737 2.612519 3.259792 3.247947 3.500871 8 H 3.300307 2.537299 3.824431 3.889348 3.897509 9 C 3.247913 3.259820 2.612441 2.929614 3.945022 10 H 3.889299 3.824513 2.537139 3.300110 4.723903 11 H 3.434411 3.901021 1.088352 2.130020 4.293338 12 H 2.130018 1.088352 3.901023 3.434412 2.494165 13 C 2.915891 2.571864 1.502180 2.499698 4.001625 14 H 3.793658 3.340616 2.159658 3.321488 4.864478 15 H 3.584538 3.287364 2.110445 3.092456 4.634391 16 C 2.499706 1.502180 2.571872 2.915911 3.495830 17 H 3.321455 2.159656 3.340545 3.793598 4.243870 18 H 3.092537 2.110455 3.287461 3.584671 3.993764 19 O 2.951417 3.026954 3.969105 3.481355 3.066712 20 O 3.481187 3.968997 3.026965 2.951259 3.890825 21 C 3.311399 3.861814 3.861939 3.311454 3.343188 22 H 2.942111 3.820360 3.820579 2.942239 2.716744 23 H 4.387338 4.870818 4.870912 4.387371 4.332544 6 7 8 9 10 6 H 0.000000 7 C 3.945036 0.000000 8 H 4.723949 1.067705 0.000000 9 C 3.500671 1.346705 2.246568 0.000000 10 H 3.897197 2.246567 2.901207 1.067705 0.000000 11 H 2.494172 3.927434 4.594852 2.954522 2.586235 12 H 4.293330 2.954638 2.586508 3.927498 4.594995 13 C 3.495826 3.285934 3.437087 2.952700 2.708336 14 H 4.243896 3.293999 3.402996 2.784223 2.214793 15 H 3.993700 4.391490 4.479616 4.031691 3.679436 16 C 4.001646 2.952612 2.708195 3.285941 3.437196 17 H 4.864401 2.783958 2.214436 3.293909 3.403070 18 H 4.634549 4.031596 3.679257 4.391504 4.479731 19 O 3.891019 1.404739 2.065558 2.262265 3.322775 20 O 3.066450 2.262266 3.322777 1.404741 2.065561 21 C 3.343239 2.288127 3.258341 2.288128 3.258341 22 H 2.716941 3.000159 3.915137 3.000167 3.915156 23 H 4.332559 2.987650 3.878942 2.987644 3.878924 11 12 13 14 15 11 H 0.000000 12 H 4.971724 0.000000 13 C 2.199835 3.537687 0.000000 14 H 2.480713 4.194652 1.106757 0.000000 15 H 2.569885 4.218280 1.113717 1.763021 0.000000 16 C 3.537685 2.199832 1.543923 2.185796 2.171483 17 H 4.194558 2.480745 2.185800 2.301152 2.878855 18 H 4.218373 2.569837 2.171485 2.878766 2.250747 19 O 4.642660 3.153504 4.342324 4.550889 5.408153 20 O 3.153569 4.642542 3.905257 3.916385 4.898281 21 C 4.261862 4.261669 4.676561 4.875746 5.699404 22 H 4.258653 4.258309 4.832557 5.247647 5.748403 23 H 5.160068 5.159919 5.657205 5.731527 6.703127 16 17 18 19 20 16 C 0.000000 17 H 1.106759 0.000000 18 H 1.113716 1.763017 0.000000 19 O 3.905134 3.916052 4.898161 0.000000 20 O 4.342283 4.550747 5.408141 2.334994 0.000000 21 C 4.676460 4.875484 5.699328 1.457124 1.457124 22 H 4.832436 5.247369 5.748321 2.082988 2.082986 23 H 5.657110 5.731265 6.703046 2.080449 2.080451 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097495 1.866476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626239 1.0132121 0.9426270 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1309413616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400692068176E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.000709900 -0.000196727 0.000397675 2 6 0.008563336 -0.001338447 0.006034915 3 6 0.008565163 0.001339390 0.006036063 4 6 0.000710737 0.000196080 0.000397872 5 1 -0.000120661 0.000023546 -0.000073338 6 1 -0.000120574 -0.000023613 -0.000073309 7 6 -0.008368027 0.000078600 -0.007282118 8 1 -0.000580980 -0.000013564 -0.000452799 9 6 -0.008367740 -0.000079258 -0.007281945 10 1 -0.000580770 0.000013530 -0.000452580 11 1 0.001311274 0.000188451 0.000892605 12 1 0.001311096 -0.000188302 0.000892413 13 6 0.002309148 0.000029088 0.001195328 14 1 -0.000515657 -0.000069984 0.000235816 15 1 0.000318218 0.000006486 -0.000644030 16 6 0.002309103 -0.000028375 0.001196478 17 1 -0.000515352 0.000070035 0.000235953 18 1 0.000318102 -0.000006525 -0.000643596 19 8 -0.002971016 0.000048608 -0.000798474 20 8 -0.002972262 -0.000049082 -0.000800925 21 6 -0.001231395 0.000000034 0.000726577 22 1 0.000075770 0.000000072 0.000025792 23 1 -0.000157412 -0.000000041 0.000235629 ------------------------------------------------------------------- Cartesian Forces: Max 0.008565163 RMS 0.002727108 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845159 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # 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 0.649200 -0.730029 1.444091 2 6 0 1.221443 -1.413275 0.437522 3 6 0 1.221549 1.413343 0.437170 4 6 0 0.649235 0.730394 1.443899 5 1 0 0.079752 -1.227471 2.225763 6 1 0 0.079776 1.228069 2.225415 7 6 0 -0.772167 -0.673241 -1.137645 8 1 0 -0.259237 -1.450852 -1.659187 9 6 0 -0.772168 0.673165 -1.137667 10 1 0 -0.259259 1.450759 -1.659255 11 1 0 1.101023 2.489978 0.332762 12 1 0 1.100843 -2.489929 0.333398 13 6 0 2.142074 0.771832 -0.561303 14 1 0 1.935839 1.149240 -1.581353 15 1 0 3.170719 1.125591 -0.323154 16 6 0 2.141959 -0.772087 -0.561168 17 1 0 1.935549 -1.149648 -1.581127 18 1 0 3.170578 -1.125959 -0.323081 19 8 0 -1.737594 -1.167468 -0.244935 20 8 0 -1.737574 1.167419 -0.244946 21 6 0 -2.387897 -0.000017 0.336105 22 1 0 -2.200327 -0.000012 1.416950 23 1 0 -3.439210 -0.000010 0.020896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344421 0.000000 3 C 2.436292 2.826618 0.000000 4 C 1.460422 2.436295 1.344421 0.000000 5 H 1.087535 2.129739 3.387723 2.183771 0.000000 6 H 2.183772 3.387723 2.129741 1.087535 2.455540 7 C 2.947688 2.646371 3.287671 3.264191 3.513609 8 H 3.312881 2.567102 3.845914 3.900295 3.906105 9 C 3.264156 3.287695 2.646296 2.947566 3.956115 10 H 3.900242 3.845990 2.566941 3.312681 4.730878 11 H 3.436224 3.906515 1.088379 2.129525 4.294866 12 H 2.129523 1.088380 3.906517 3.436224 2.493486 13 C 2.916481 2.572918 1.501949 2.500225 4.002265 14 H 3.786872 3.339565 2.157405 3.314051 4.856742 15 H 3.595071 3.290007 2.111908 3.104277 4.646284 16 C 2.500232 1.501949 2.572924 2.916499 3.496721 17 H 3.314018 2.157403 3.339497 3.786811 4.235853 18 H 3.104352 2.111916 3.290099 3.595196 4.007507 19 O 2.956510 3.046649 3.985271 3.485828 3.067686 20 O 3.485662 3.985162 3.046665 2.956357 3.891345 21 C 3.314289 3.877489 3.877616 3.314344 3.341668 22 H 2.941677 3.829504 3.829723 2.941806 2.712857 23 H 4.390160 4.888003 4.888101 4.390195 4.330265 6 7 8 9 10 6 H 0.000000 7 C 3.956129 0.000000 8 H 4.730928 1.067606 0.000000 9 C 3.513410 1.346407 2.246448 0.000000 10 H 3.905790 2.246448 2.901611 1.067606 0.000000 11 H 2.493491 3.959405 4.620423 2.995298 2.626494 12 H 4.294859 2.995411 2.626765 3.959466 4.620559 13 C 3.496717 3.303514 3.451372 2.972329 2.726324 14 H 4.235879 3.294178 3.403659 2.785105 2.217079 15 H 4.007448 4.409709 4.493066 4.051478 3.695355 16 C 4.002283 2.972243 2.726190 3.303520 3.451477 17 H 4.856665 2.784845 2.216733 3.294091 3.403734 18 H 4.646433 4.051383 3.695182 4.409722 4.493175 19 O 3.891538 1.404721 2.065419 2.262068 3.322784 20 O 3.067429 2.262068 3.322785 1.404723 2.065422 21 C 3.341720 2.288177 3.258421 2.288178 3.258421 22 H 2.713055 3.003137 3.916042 3.003143 3.916058 23 H 4.330282 2.984723 3.878124 2.984718 3.878108 11 12 13 14 15 11 H 0.000000 12 H 4.979907 0.000000 13 C 2.198901 3.538890 0.000000 14 H 2.481599 4.196074 1.107010 0.000000 15 H 2.564257 4.217515 1.113539 1.763108 0.000000 16 C 3.538887 2.198898 1.543919 2.185122 2.171676 17 H 4.195983 2.481631 2.185126 2.298887 2.878342 18 H 4.217604 2.564211 2.171677 2.878256 2.251551 19 O 4.665661 3.184352 4.348886 4.543926 5.418097 20 O 3.184421 4.665542 3.912575 3.909000 4.909094 21 C 4.286332 4.286138 4.682065 4.867456 5.709626 22 H 4.274859 4.274517 4.833806 5.236265 5.757002 23 H 5.187583 5.187430 5.664400 5.725306 6.713904 16 17 18 19 20 16 C 0.000000 17 H 1.107011 0.000000 18 H 1.113538 1.763104 0.000000 19 O 3.912450 3.908671 4.908970 0.000000 20 O 4.348845 4.543787 5.418084 2.334887 0.000000 21 C 4.681964 4.867198 5.709546 1.457205 1.457205 22 H 4.833684 5.235990 5.756916 2.083012 2.083010 23 H 5.664305 5.725048 6.713819 2.080653 2.080655 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.097550 1.866493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564071 1.0064726 0.9377739 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6537355092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417962169208E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 0.000796627 -0.000147382 0.000413523 2 6 0.007702427 -0.001017016 0.005375975 3 6 0.007703905 0.001017797 0.005376935 4 6 0.000797427 0.000146839 0.000413739 5 1 -0.000076748 0.000015604 -0.000054116 6 1 -0.000076647 -0.000015656 -0.000054075 7 6 -0.007563928 0.000053366 -0.006404069 8 1 -0.000567652 -0.000009204 -0.000447129 9 6 -0.007563592 -0.000053936 -0.006403841 10 1 -0.000567459 0.000009170 -0.000446933 11 1 0.001192651 0.000141527 0.000813402 12 1 0.001192501 -0.000141401 0.000813232 13 6 0.002244583 0.000019722 0.001123885 14 1 -0.000443398 -0.000062485 0.000228775 15 1 0.000282545 0.000009729 -0.000566220 16 6 0.002244599 -0.000019110 0.001124875 17 1 -0.000443135 0.000062536 0.000228886 18 1 0.000282459 -0.000009764 -0.000565850 19 8 -0.002975489 0.000054913 -0.000963901 20 8 -0.002976670 -0.000055298 -0.000966066 21 6 -0.001131492 0.000000023 0.000693306 22 1 0.000097046 0.000000062 0.000019901 23 1 -0.000150558 -0.000000037 0.000245768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703905 RMS 0.002459180 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113352 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60937 # 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 0.650758 -0.730235 1.444940 2 6 0 1.235220 -1.414929 0.447047 3 6 0 1.235328 1.414999 0.446696 4 6 0 0.650794 0.730599 1.444749 5 1 0 0.078382 -1.227216 2.224837 6 1 0 0.078408 1.227814 2.224490 7 6 0 -0.785694 -0.673126 -1.148988 8 1 0 -0.271635 -1.450977 -1.668891 9 6 0 -0.785694 0.673049 -1.149010 10 1 0 -0.271652 1.450884 -1.668954 11 1 0 1.126310 2.493606 0.349935 12 1 0 1.126127 -2.493554 0.350568 13 6 0 2.146195 0.771817 -0.559224 14 1 0 1.926518 1.148151 -1.577129 15 1 0 3.177547 1.126076 -0.334806 16 6 0 2.146080 -0.772071 -0.559086 17 1 0 1.926233 -1.148558 -1.576899 18 1 0 3.177404 -1.126445 -0.334725 19 8 0 -1.741814 -1.167405 -0.246385 20 8 0 -1.741795 1.167355 -0.246398 21 6 0 -2.389942 -0.000017 0.337388 22 1 0 -2.197908 -0.000010 1.417413 23 1 0 -3.442588 -0.000011 0.026492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343946 0.000000 3 C 2.437261 2.829927 0.000000 4 C 1.460835 2.437263 1.343946 0.000000 5 H 1.087586 2.129331 3.388453 2.183858 0.000000 6 H 2.183859 3.388452 2.129332 1.087587 2.455030 7 C 2.965657 2.679868 3.315268 3.280460 3.526520 8 H 3.326592 2.597903 3.867876 3.912148 3.915826 9 C 3.280424 3.315289 2.679795 2.965535 3.967427 10 H 3.912091 3.867945 2.597740 3.326389 4.738813 11 H 3.437781 3.911258 1.088413 2.129067 4.296270 12 H 2.129065 1.088413 3.911260 3.437781 2.492843 13 C 2.917047 2.573774 1.501744 2.500765 4.002871 14 H 3.780053 3.338347 2.155184 3.306594 4.849013 15 H 3.605282 3.292512 2.113395 3.115718 4.657745 16 C 2.500772 1.501744 2.573779 2.917062 3.497537 17 H 3.306561 2.155182 3.338280 3.779991 4.227758 18 H 3.115787 2.113402 3.292600 3.605398 4.020628 19 O 2.962447 3.066732 4.001568 3.490978 3.069792 20 O 3.490814 4.001458 3.066752 2.962299 3.892816 21 C 3.317491 3.893045 3.893174 3.317548 3.340824 22 H 2.940898 3.837964 3.838184 2.941028 2.709144 23 H 4.393256 4.905175 4.905275 4.393293 4.328508 6 7 8 9 10 6 H 0.000000 7 C 3.967442 0.000000 8 H 4.738867 1.067524 0.000000 9 C 3.526321 1.346174 2.246334 0.000000 10 H 3.915509 2.246334 2.901861 1.067524 0.000000 11 H 2.492847 3.991330 4.646465 3.035956 2.667861 12 H 4.296263 3.036065 2.668130 3.991387 4.646595 13 C 3.497533 3.321393 3.466709 2.992253 2.745654 14 H 4.227785 3.294912 3.405255 2.786594 2.220818 15 H 4.020574 4.428013 4.507532 4.071296 3.712469 16 C 4.002887 2.992168 2.745528 3.321397 3.466809 17 H 4.848934 2.786340 2.220483 3.294828 3.405330 18 H 4.657885 4.071200 3.712302 4.428023 4.507636 19 O 3.893007 1.404696 2.065275 2.261895 3.322727 20 O 3.069540 2.261895 3.322728 1.404698 2.065278 21 C 3.340879 2.288232 3.258477 2.288233 3.258477 22 H 2.709343 3.005636 3.916772 3.005642 3.916786 23 H 4.328528 2.982268 3.877444 2.982264 3.877430 11 12 13 14 15 11 H 0.000000 12 H 4.987161 0.000000 13 C 2.198020 3.539903 0.000000 14 H 2.482772 4.197459 1.107256 0.000000 15 H 2.558629 4.216609 1.113351 1.763215 0.000000 16 C 3.539901 2.198018 1.543888 2.184461 2.171909 17 H 4.197372 2.482804 2.184465 2.296710 2.877941 18 H 4.216695 2.558584 2.171910 2.877859 2.252522 19 O 4.688788 3.215604 4.356037 4.537548 5.428443 20 O 3.215677 4.688667 3.920558 3.902273 4.920310 21 C 4.310724 4.310528 4.687876 4.859578 5.719867 22 H 4.290461 4.290120 4.834671 5.224600 5.764882 23 H 5.215129 5.214972 5.672149 5.719893 6.724939 16 17 18 19 20 16 C 0.000000 17 H 1.107257 0.000000 18 H 1.113350 1.763211 0.000000 19 O 3.920432 3.901947 4.920181 0.000000 20 O 4.355997 4.537413 5.428429 2.334761 0.000000 21 C 4.687775 4.859323 5.719784 1.457278 1.457278 22 H 4.834548 5.224329 5.764792 2.083040 2.083038 23 H 5.672053 5.719639 6.724851 2.080842 2.080844 21 22 23 21 C 0.000000 22 H 1.096964 0.000000 23 H 1.097597 1.866518 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504549 0.9995789 0.9327985 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1724758993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000196 0.000000 0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433523420248E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887542 -0.000111308 0.000430542 2 6 0.006898273 -0.000760946 0.004765625 3 6 0.006899452 0.000761590 0.004766419 4 6 0.000888290 0.000110862 0.000430780 5 1 -0.000040005 0.000010095 -0.000037533 6 1 -0.000039897 -0.000010134 -0.000037485 7 6 -0.006817890 0.000036068 -0.005613754 8 1 -0.000545115 -0.000006164 -0.000430323 9 6 -0.006817545 -0.000036563 -0.005613509 10 1 -0.000544940 0.000006131 -0.000430152 11 1 0.001071547 0.000101379 0.000731817 12 1 0.001071422 -0.000101269 0.000731667 13 6 0.002165286 0.000013991 0.001058895 14 1 -0.000374102 -0.000054976 0.000219544 15 1 0.000250662 0.000010927 -0.000490793 16 6 0.002165357 -0.000013476 0.001059741 17 1 -0.000373877 0.000055025 0.000219633 18 1 0.000250602 -0.000010957 -0.000490481 19 8 -0.002966224 0.000053569 -0.001098694 20 8 -0.002967316 -0.000053878 -0.001100577 21 6 -0.001034427 0.000000016 0.000660939 22 1 0.000115685 0.000000054 0.000013871 23 1 -0.000142780 -0.000000033 0.000253829 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899452 RMS 0.002214391 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003373555 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86722 # 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 0.652680 -0.730396 1.445925 2 6 0 1.248923 -1.416291 0.456414 3 6 0 1.249034 1.416363 0.456065 4 6 0 0.652718 0.730760 1.445734 5 1 0 0.077708 -1.227041 2.224183 6 1 0 0.077737 1.227638 2.223837 7 6 0 -0.799245 -0.673036 -1.160045 8 1 0 -0.284789 -1.451046 -1.679179 9 6 0 -0.799245 0.672958 -1.160066 10 1 0 -0.284802 1.450952 -1.679238 11 1 0 1.151452 2.496765 0.367016 12 1 0 1.151266 -2.496711 0.367646 13 6 0 2.150606 0.771792 -0.557038 14 1 0 1.917818 1.147116 -1.572657 15 1 0 3.184369 1.126616 -0.345954 16 6 0 2.150492 -0.772045 -0.556899 17 1 0 1.917539 -1.147522 -1.572424 18 1 0 3.184223 -1.126986 -0.345866 19 8 0 -1.746482 -1.167341 -0.248187 20 8 0 -1.746464 1.167290 -0.248203 21 6 0 -2.392019 -0.000016 0.338749 22 1 0 -2.194784 -0.000009 1.417812 23 1 0 -3.446178 -0.000012 0.032884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.438039 2.832654 0.000000 4 C 1.461156 2.438041 1.343536 0.000000 5 H 1.087628 2.128983 3.389075 2.183942 0.000000 6 H 2.183942 3.389074 2.128984 1.087628 2.454679 7 C 2.983698 2.712998 3.342580 3.296804 3.539628 8 H 3.341325 2.629494 3.890233 3.924828 3.926552 9 C 3.296767 3.342598 2.712928 2.983577 3.978967 10 H 3.924767 3.890296 2.629329 3.341118 4.747605 11 H 3.439097 3.915291 1.088449 2.128649 4.297526 12 H 2.128647 1.088450 3.915293 3.439097 2.492251 13 C 2.917570 2.574457 1.501560 2.501290 4.003427 14 H 3.773256 3.337006 2.153016 3.299169 4.841345 15 H 3.615076 3.294863 2.114877 3.126676 4.668688 16 C 2.501295 1.501560 2.574461 2.917582 3.498267 17 H 3.299135 2.153014 3.336941 3.773194 4.219659 18 H 3.126741 2.114884 3.294946 3.615185 4.033063 19 O 2.969329 3.087214 4.018036 3.496901 3.073084 20 O 3.496738 4.017926 3.087239 2.969185 3.895269 21 C 3.321067 3.908471 3.908601 3.321126 3.340660 22 H 2.939780 3.845681 3.845901 2.939910 2.705562 23 H 4.396678 4.922316 4.922420 4.396717 4.327258 6 7 8 9 10 6 H 0.000000 7 C 3.978984 0.000000 8 H 4.747663 1.067457 0.000000 9 C 3.539430 1.345994 2.246227 0.000000 10 H 3.926232 2.246227 2.901997 1.067457 0.000000 11 H 2.492255 4.023030 4.672784 3.076275 2.709927 12 H 4.297520 3.076381 2.710196 4.023083 4.672907 13 C 3.498264 3.339575 3.483010 3.012479 2.766190 14 H 4.219686 3.296306 3.407825 2.788815 2.226031 15 H 4.033013 4.446422 4.522928 4.091181 3.730682 16 C 4.003440 3.012396 2.766070 3.339579 3.483104 17 H 4.841266 2.788567 2.225706 3.296225 3.407900 18 H 4.668820 4.091085 3.730520 4.446430 4.523028 19 O 3.895459 1.404664 2.065133 2.261743 3.322630 20 O 3.072838 2.261743 3.322630 1.404665 2.065135 21 C 3.340717 2.288289 3.258518 2.288290 3.258518 22 H 2.705762 3.007630 3.917262 3.007635 3.917274 23 H 4.327283 2.980318 3.876988 2.980314 3.876977 11 12 13 14 15 11 H 0.000000 12 H 4.993476 0.000000 13 C 2.197206 3.540739 0.000000 14 H 2.484190 4.198792 1.107492 0.000000 15 H 2.553112 4.215593 1.113158 1.763340 0.000000 16 C 3.540737 2.197204 1.543837 2.183822 2.172168 17 H 4.198707 2.484221 2.183826 2.294639 2.877637 18 H 4.215676 2.553069 2.172168 2.877557 2.253602 19 O 4.711918 3.247063 4.363820 4.531890 5.439217 20 O 3.247140 4.711795 3.929244 3.896351 4.931970 21 C 4.334848 4.334650 4.693993 4.852225 5.730115 22 H 4.305270 4.304930 4.835094 5.212706 5.771953 23 H 5.242494 5.242333 5.680465 5.715428 6.736242 16 17 18 19 20 16 C 0.000000 17 H 1.107493 0.000000 18 H 1.113157 1.763337 0.000000 19 O 3.929118 3.896029 4.931838 0.000000 20 O 4.363781 4.531759 5.439202 2.334631 0.000000 21 C 4.693892 4.851973 5.730030 1.457346 1.457346 22 H 4.834971 5.212437 5.771859 2.083072 2.083071 23 H 5.680368 5.715177 6.736151 2.081015 2.081016 21 22 23 21 C 0.000000 22 H 1.096941 0.000000 23 H 1.097635 1.866551 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447528 0.9925299 0.9276897 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6867077944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447506819323E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-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 0.000977701 -0.000084812 0.000449471 2 6 0.006150498 -0.000560861 0.004202454 3 6 0.006151424 0.000561394 0.004203105 4 6 0.000978383 0.000084450 0.000449717 5 1 -0.000009055 0.000006435 -0.000022918 6 1 -0.000008947 -0.000006465 -0.000022863 7 6 -0.006130989 0.000024226 -0.004908784 8 1 -0.000516370 -0.000004006 -0.000406128 9 6 -0.006130665 -0.000024655 -0.004908546 10 1 -0.000516215 0.000003975 -0.000405983 11 1 0.000951891 0.000068377 0.000650477 12 1 0.000951789 -0.000068287 0.000650348 13 6 0.002076658 0.000010859 0.001000893 14 1 -0.000308947 -0.000047859 0.000208430 15 1 0.000222685 0.000010882 -0.000419053 16 6 0.002076774 -0.000010429 0.001001609 17 1 -0.000308754 0.000047903 0.000208499 18 1 0.000222647 -0.000010908 -0.000418790 19 8 -0.002942258 0.000047902 -0.001203151 20 8 -0.002943242 -0.000048146 -0.001204772 21 6 -0.000942076 0.000000008 0.000628840 22 1 0.000131191 0.000000046 0.000007650 23 1 -0.000134122 -0.000000030 0.000259493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151424 RMS 0.001992107 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003605810 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # 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 0.655028 -0.730520 1.447070 2 6 0 1.262521 -1.417399 0.465596 3 6 0 1.262634 1.417472 0.465249 4 6 0 0.655068 0.730883 1.446880 5 1 0 0.077761 -1.226923 2.223826 6 1 0 0.077792 1.227519 2.223482 7 6 0 -0.812821 -0.672966 -1.170820 8 1 0 -0.298599 -1.451073 -1.689926 9 6 0 -0.812820 0.672887 -1.170841 10 1 0 -0.298608 1.450978 -1.689981 11 1 0 1.176233 2.499465 0.383841 12 1 0 1.176045 -2.499408 0.384469 13 6 0 2.155316 0.771761 -0.554730 14 1 0 1.909859 1.146140 -1.567957 15 1 0 3.191199 1.127188 -0.356476 16 6 0 2.155202 -0.772013 -0.554589 17 1 0 1.909585 -1.146544 -1.567722 18 1 0 3.191052 -1.127557 -0.356381 19 8 0 -1.751631 -1.167281 -0.250356 20 8 0 -1.751615 1.167229 -0.250374 21 6 0 -2.394126 -0.000016 0.340190 22 1 0 -2.190909 -0.000008 1.418132 23 1 0 -3.449979 -0.000013 0.040122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343183 0.000000 3 C 2.438653 2.834871 0.000000 4 C 1.461403 2.438654 1.343183 0.000000 5 H 1.087661 2.128688 3.389594 2.184018 0.000000 6 H 2.184018 3.389593 2.128689 1.087661 2.454443 7 C 3.001873 2.745740 3.369594 3.313282 3.552975 8 H 3.356984 2.661673 3.912898 3.938268 3.938190 9 C 3.313244 3.369609 2.745670 3.001753 3.990762 10 H 3.938203 3.912956 2.661506 3.356774 4.757173 11 H 3.440191 3.918667 1.088485 2.128273 4.298623 12 H 2.128272 1.088486 3.918669 3.440190 2.491723 13 C 2.918032 2.574990 1.501392 2.501770 4.003917 14 H 3.766542 3.335583 2.150917 3.291835 4.833801 15 H 3.624365 3.297048 2.116332 3.137055 4.679028 16 C 2.501775 1.501393 2.574993 2.918043 3.498899 17 H 3.291801 2.150915 3.335520 3.766479 4.211636 18 H 3.137115 2.116338 3.297127 3.624468 4.044741 19 O 2.977250 3.108096 4.034703 3.503688 3.077630 20 O 3.503527 4.034592 3.108124 2.977111 3.898750 21 C 3.325081 3.923745 3.923877 3.325141 3.341199 22 H 2.938341 3.852597 3.852817 2.938471 2.702097 23 H 4.400480 4.939400 4.939505 4.400521 4.326525 6 7 8 9 10 6 H 0.000000 7 C 3.990780 0.000000 8 H 4.757235 1.067401 0.000000 9 C 3.552779 1.345852 2.246125 0.000000 10 H 3.937868 2.246125 2.902051 1.067401 0.000000 11 H 2.491726 4.054334 4.699190 3.116048 2.752312 12 H 4.298618 3.116151 2.752579 4.054383 4.699307 13 C 3.498897 3.358071 3.500194 3.033018 2.787808 14 H 4.211662 3.298461 3.411404 2.791891 2.232744 15 H 4.044695 4.464962 4.539186 4.111174 3.749911 16 C 4.003928 3.032937 2.787696 3.358073 3.500284 17 H 4.833722 2.791648 2.232430 3.298383 3.411479 18 H 4.679153 4.111078 3.749756 4.464968 4.539280 19 O 3.898939 1.404623 2.064994 2.261609 3.322510 20 O 3.077390 2.261608 3.322510 1.404624 2.064996 21 C 3.341259 2.288348 3.258553 2.288349 3.258554 22 H 2.702299 3.009098 3.917455 3.009103 3.917465 23 H 4.326553 2.978900 3.876833 2.978897 3.876824 11 12 13 14 15 11 H 0.000000 12 H 4.998872 0.000000 13 C 2.196469 3.541414 0.000000 14 H 2.485802 4.200055 1.107717 0.000000 15 H 2.547803 4.214504 1.112963 1.763484 0.000000 16 C 3.541412 2.196467 1.543775 2.183213 2.172442 17 H 4.199974 2.485833 2.183216 2.292684 2.877414 18 H 4.214583 2.547761 2.172442 2.877337 2.254745 19 O 4.734935 3.278544 4.372271 4.527085 5.450451 20 O 3.278624 4.734812 3.938672 3.891383 4.944115 21 C 4.358529 4.358330 4.700420 4.845512 5.740365 22 H 4.319117 4.318777 4.835027 5.200643 5.778139 23 H 5.269475 5.269311 5.689359 5.712044 6.747823 16 17 18 19 20 16 C 0.000000 17 H 1.107718 0.000000 18 H 1.112962 1.763481 0.000000 19 O 3.938544 3.891064 4.943980 0.000000 20 O 4.372233 4.526956 5.450435 2.334510 0.000000 21 C 4.700318 4.845263 5.740277 1.457412 1.457412 22 H 4.834904 5.200377 5.778042 2.083109 2.083108 23 H 5.689263 5.711796 6.747730 2.081172 2.081173 21 22 23 21 C 0.000000 22 H 1.096931 0.000000 23 H 1.097664 1.866593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392850 0.9853259 0.9224379 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1959177508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460045264517E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062414 -0.000065141 0.000470580 2 6 0.005458672 -0.000407349 0.003685183 3 6 0.005459391 0.000407789 0.003685717 4 6 0.001063012 0.000064853 0.000470825 5 1 0.000017082 0.000004122 -0.000009802 6 1 0.000017184 -0.000004145 -0.000009747 7 6 -0.005502911 0.000016159 -0.004284869 8 1 -0.000483695 -0.000002446 -0.000377373 9 6 -0.005502622 -0.000016530 -0.004284666 10 1 -0.000483559 0.000002417 -0.000377250 11 1 0.000836598 0.000042390 0.000571381 12 1 0.000836517 -0.000042314 0.000571273 13 6 0.001982647 0.000009330 0.000949074 14 1 -0.000248729 -0.000041309 0.000195702 15 1 0.000198524 0.000010155 -0.000351929 16 6 0.001982794 -0.000008978 0.000949679 17 1 -0.000248563 0.000041348 0.000195757 18 1 0.000198502 -0.000010175 -0.000351711 19 8 -0.002902575 0.000040393 -0.001278106 20 8 -0.002903450 -0.000040588 -0.001279469 21 6 -0.000855810 0.000000007 0.000596113 22 1 0.000143196 0.000000038 0.000001176 23 1 -0.000124620 -0.000000025 0.000262461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502911 RMS 0.001791347 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791622 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # 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 0.657862 -0.730615 1.448403 2 6 0 1.275972 -1.418288 0.474561 3 6 0 1.276087 1.418361 0.474215 4 6 0 0.657903 0.730977 1.448214 5 1 0 0.078577 -1.226844 2.223804 6 1 0 0.078612 1.227439 2.223462 7 6 0 -0.826420 -0.672911 -1.181324 8 1 0 -0.312967 -1.451071 -1.701015 9 6 0 -0.826419 0.672831 -1.181344 10 1 0 -0.312973 1.450975 -1.701067 11 1 0 1.200445 2.501728 0.400250 12 1 0 1.200254 -2.501668 0.400875 13 6 0 2.160332 0.771728 -0.552281 14 1 0 1.902761 1.145223 -1.563055 15 1 0 3.198060 1.127773 -0.366250 16 6 0 2.160218 -0.771979 -0.552139 17 1 0 1.902491 -1.145627 -1.562818 18 1 0 3.197912 -1.128143 -0.366150 19 8 0 -1.757285 -1.167228 -0.252899 20 8 0 -1.757270 1.167177 -0.252920 21 6 0 -2.396262 -0.000016 0.341711 22 1 0 -2.186254 -0.000007 1.418355 23 1 0 -3.453985 -0.000014 0.048239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342879 0.000000 3 C 2.439128 2.836649 0.000000 4 C 1.461592 2.439129 1.342879 0.000000 5 H 1.087686 2.128440 3.390015 2.184084 0.000000 6 H 2.184084 3.390014 2.128441 1.087687 2.454283 7 C 3.020246 2.778056 3.396287 3.329953 3.566617 8 H 3.373485 2.694241 3.935779 3.952412 3.950669 9 C 3.329913 3.396300 2.777989 3.020127 4.002851 10 H 3.952343 3.935832 2.694072 3.373272 4.767456 11 H 3.441084 3.921447 1.088519 2.127942 4.299556 12 H 2.127941 1.088520 3.921449 3.441084 2.491266 13 C 2.918422 2.575396 1.501239 2.502186 4.004328 14 H 3.759977 3.334116 2.148905 3.284663 4.826454 15 H 3.633067 3.299062 2.117736 3.146765 4.688686 16 C 2.502190 1.501239 2.575399 2.918431 3.499428 17 H 3.284629 2.148903 3.334054 3.759914 4.203780 18 H 3.146821 2.117742 3.299138 3.633165 4.055595 19 O 2.986301 3.129357 4.051581 3.511424 3.083505 20 O 3.511265 4.051471 3.129389 2.986167 3.903311 21 C 3.329596 3.938838 3.938971 3.329658 3.342485 22 H 2.936612 3.858663 3.858882 2.936743 2.698766 23 H 4.404716 4.956385 4.956493 4.404759 4.326337 6 7 8 9 10 6 H 0.000000 7 C 4.002871 0.000000 8 H 4.767522 1.067355 0.000000 9 C 3.566423 1.345742 2.246030 0.000000 10 H 3.950345 2.246030 2.902046 1.067355 0.000000 11 H 2.491269 4.085081 4.725500 3.155072 2.794646 12 H 4.299552 3.155173 2.794912 4.085128 4.725611 13 C 3.499426 3.376887 3.518186 3.053880 2.810395 14 H 4.203806 3.301479 3.416025 2.795940 2.240984 15 H 4.055552 4.483665 4.556242 4.131318 3.770086 16 C 4.004337 3.053800 2.810289 3.376888 3.518271 17 H 4.826374 2.795703 2.240681 3.301403 3.416099 18 H 4.688804 4.131222 3.769937 4.483670 4.556333 19 O 3.903500 1.404575 2.064863 2.261491 3.322380 20 O 3.083271 2.261490 3.322380 1.404575 2.064864 21 C 3.342548 2.288411 3.258589 2.288412 3.258590 22 H 2.698970 3.010029 3.917302 3.010033 3.917310 23 H 4.326370 2.978038 3.877041 2.978036 3.877034 11 12 13 14 15 11 H 0.000000 12 H 5.003396 0.000000 13 C 2.195814 3.541945 0.000000 14 H 2.487553 4.201232 1.107928 0.000000 15 H 2.542782 4.213378 1.112770 1.763646 0.000000 16 C 3.541943 2.195812 1.543706 2.182636 2.172723 17 H 4.201154 2.487584 2.182639 2.290850 2.877259 18 H 4.213455 2.542742 2.172723 2.877185 2.255915 19 O 4.757731 3.309862 4.381426 4.523259 5.462172 20 O 3.309945 4.757607 3.948874 3.887514 4.956783 21 C 4.381603 4.381402 4.707160 4.839556 5.750614 22 H 4.331852 4.331514 4.834438 5.188487 5.783385 23 H 5.295880 5.295713 5.698839 5.709865 6.759690 16 17 18 19 20 16 C 0.000000 17 H 1.107929 0.000000 18 H 1.112769 1.763643 0.000000 19 O 3.948746 3.887198 4.956645 0.000000 20 O 4.381389 4.523134 5.462156 2.334405 0.000000 21 C 4.707059 4.839311 5.750523 1.457476 1.457476 22 H 4.834315 5.188224 5.783286 2.083149 2.083148 23 H 5.698742 5.709621 6.759596 2.081314 2.081315 21 22 23 21 C 0.000000 22 H 1.096934 0.000000 23 H 1.097682 1.866644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340345 0.9779688 0.9170363 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6996399815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471270644026E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-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 0.001137471 -0.000050270 0.000493568 2 6 0.004822492 -0.000291571 0.003212828 3 6 0.004823036 0.000291932 0.003213252 4 6 0.001137987 0.000050044 0.000493806 5 1 0.000039050 0.000002733 0.000002065 6 1 0.000039145 -0.000002750 0.000002120 7 6 -0.004932165 0.000010716 -0.003736464 8 1 -0.000448838 -0.000001302 -0.000346201 9 6 -0.004931919 -0.000011036 -0.003736293 10 1 -0.000448722 0.000001275 -0.000346101 11 1 0.000727762 0.000022910 0.000496045 12 1 0.000727697 -0.000022847 0.000495953 13 6 0.001885940 0.000008622 0.000901900 14 1 -0.000193982 -0.000035364 0.000181653 15 1 0.000177962 0.000009104 -0.000290128 16 6 0.001886110 -0.000008333 0.000902404 17 1 -0.000193842 0.000035398 0.000181695 18 1 0.000177951 -0.000009120 -0.000289947 19 8 -0.002846431 0.000032745 -0.001324857 20 8 -0.002847185 -0.000032901 -0.001325991 21 6 -0.000776650 0.000000006 0.000561776 22 1 0.000151480 0.000000032 -0.000005584 23 1 -0.000114347 -0.000000020 0.000262501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932165 RMS 0.001610885 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914586 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # 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 0.661233 -0.730686 1.449957 2 6 0 1.289229 -1.418990 0.483271 3 6 0 1.289344 1.419064 0.482926 4 6 0 0.661276 0.731047 1.449768 5 1 0 0.080200 -1.226788 2.224157 6 1 0 0.080238 1.227382 2.223817 7 6 0 -0.840040 -0.672868 -1.191564 8 1 0 -0.327799 -1.451048 -1.712339 9 6 0 -0.840038 0.672788 -1.191584 10 1 0 -0.327801 1.450951 -1.712387 11 1 0 1.223887 2.503586 0.416084 12 1 0 1.223694 -2.503525 0.416706 13 6 0 2.165660 0.771694 -0.549680 14 1 0 1.896637 1.144367 -1.557987 15 1 0 3.204973 1.128356 -0.375161 16 6 0 2.165547 -0.771944 -0.549537 17 1 0 1.896372 -1.144769 -1.557748 18 1 0 3.204824 -1.128726 -0.375054 19 8 0 -1.763461 -1.167186 -0.255819 20 8 0 -1.763448 1.167134 -0.255842 21 6 0 -2.398428 -0.000016 0.343307 22 1 0 -2.180814 -0.000006 1.418457 23 1 0 -3.458186 -0.000014 0.057241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342618 0.000000 3 C 2.439487 2.838054 0.000000 4 C 1.461733 2.439488 1.342618 0.000000 5 H 1.087706 2.128234 3.390347 2.184135 0.000000 6 H 2.184135 3.390346 2.128235 1.087706 2.454170 7 C 3.038881 2.809903 3.422627 3.346874 3.580617 8 H 3.390755 2.726996 3.958772 3.967206 3.963932 9 C 3.346833 3.422638 2.809836 3.038763 4.015285 10 H 3.967133 3.958820 2.726825 3.390540 4.778403 11 H 3.441800 3.923695 1.088550 2.127658 4.300330 12 H 2.127657 1.088550 3.923697 3.441800 2.490887 13 C 2.918731 2.575697 1.501097 2.502522 4.004653 14 H 3.753635 3.332638 2.146995 3.277734 4.819382 15 H 3.641113 3.300902 2.119070 3.155728 4.697592 16 C 2.502526 1.501097 2.575699 2.918739 3.499848 17 H 3.277700 2.146992 3.332578 3.753572 4.196191 18 H 3.155781 2.119076 3.300974 3.641205 4.065562 19 O 2.996555 3.150964 4.068667 3.520179 3.090780 20 O 3.520021 4.068557 3.150998 2.996425 3.909002 21 C 3.334678 3.953718 3.953852 3.334741 3.344572 22 H 2.934641 3.863843 3.864062 2.934773 2.695613 23 H 4.409439 4.973222 4.973333 4.409484 4.326739 6 7 8 9 10 6 H 0.000000 7 C 4.015307 0.000000 8 H 4.778473 1.067315 0.000000 9 C 3.580425 1.345656 2.245941 0.000000 10 H 3.963607 2.245942 2.901999 1.067315 0.000000 11 H 2.490889 4.115117 4.751530 3.193149 2.836576 12 H 4.300327 3.193248 2.836841 4.115161 4.751637 13 C 3.499846 3.396029 3.536905 3.075069 2.833836 14 H 4.196217 3.305452 3.421713 2.801077 2.250769 15 H 4.065521 4.502561 4.574041 4.151651 3.791139 16 C 4.004661 3.074991 2.833737 3.396030 3.536986 17 H 4.819303 2.800845 2.250476 3.305379 3.421787 18 H 4.697704 4.151557 3.790995 4.502564 4.574127 19 O 3.909191 1.404519 2.064740 2.261386 3.322251 20 O 3.090552 2.261386 3.322250 1.404520 2.064742 21 C 3.344638 2.288478 3.258631 2.288479 3.258632 22 H 2.695819 3.010420 3.916767 3.010422 3.916774 23 H 4.326777 2.977740 3.877659 2.977738 3.877654 11 12 13 14 15 11 H 0.000000 12 H 5.007111 0.000000 13 C 2.195242 3.542352 0.000000 14 H 2.489383 4.202306 1.108125 0.000000 15 H 2.538116 4.212253 1.112581 1.763825 0.000000 16 C 3.542350 2.195241 1.543638 2.182094 2.173006 17 H 4.202231 2.489413 2.182097 2.289137 2.877160 18 H 4.212328 2.538077 2.173005 2.877088 2.257082 19 O 4.780195 3.340836 4.391310 4.520535 5.474403 20 O 3.340922 4.780070 3.959875 3.884884 4.970005 21 C 4.403917 4.403715 4.714219 4.834472 5.760862 22 H 4.343353 4.343016 4.833314 5.176332 5.787657 23 H 5.321521 5.321351 5.708900 5.709002 6.771845 16 17 18 19 20 16 C 0.000000 17 H 1.108126 0.000000 18 H 1.112580 1.763822 0.000000 19 O 3.959746 3.884572 4.969864 0.000000 20 O 4.391273 4.520413 5.474387 2.334319 0.000000 21 C 4.714118 4.834230 5.760769 1.457539 1.457539 22 H 4.833192 5.176072 5.787555 2.083192 2.083191 23 H 5.708803 5.708761 6.771749 2.081439 2.081440 21 22 23 21 C 0.000000 22 H 1.096951 0.000000 23 H 1.097689 1.866705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289844 0.9704642 0.9114820 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1975538325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481311440868E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199417 -0.000038730 0.000517537 2 6 0.004241653 -0.000205642 0.002784563 3 6 0.004242058 0.000205943 0.002784903 4 6 0.001199851 0.000038557 0.000517755 5 1 0.000057245 0.000001946 0.000012762 6 1 0.000057330 -0.000001960 0.000012816 7 6 -0.004416355 0.000007081 -0.003257198 8 1 -0.000413154 -0.000000450 -0.000314258 9 6 -0.004416146 -0.000007356 -0.003257061 10 1 -0.000413058 0.000000426 -0.000314180 11 1 0.000626880 0.000009195 0.000425626 12 1 0.000626829 -0.000009144 0.000425550 13 6 0.001788206 0.000008160 0.000857558 14 1 -0.000145081 -0.000030004 0.000166641 15 1 0.000160669 0.000007961 -0.000234157 16 6 0.001788384 -0.000007928 0.000857980 17 1 -0.000144963 0.000030031 0.000166675 18 1 0.000160667 -0.000007972 -0.000234009 19 8 -0.002773511 0.000025989 -0.001345192 20 8 -0.002774144 -0.000026122 -0.001346117 21 6 -0.000705280 0.000000009 0.000524974 22 1 0.000155924 0.000000025 -0.000012609 23 1 -0.000103421 -0.000000015 0.000259443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416355 RMS 0.001449295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964611 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # 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 0.665185 -0.730738 1.451762 2 6 0 1.302239 -1.419535 0.491687 3 6 0 1.302355 1.419610 0.491343 4 6 0 0.665229 0.731099 1.451574 5 1 0 0.082667 -1.226743 2.224930 6 1 0 0.082708 1.227337 2.224591 7 6 0 -0.853673 -0.672835 -1.201549 8 1 0 -0.342998 -1.451010 -1.723796 9 6 0 -0.853670 0.672754 -1.201568 10 1 0 -0.342996 1.450913 -1.723842 11 1 0 1.246373 2.505080 0.431192 12 1 0 1.246178 -2.505017 0.431812 13 6 0 2.171306 0.771661 -0.546917 14 1 0 1.891592 1.143572 -1.552793 15 1 0 3.211960 1.128925 -0.383102 16 6 0 2.171193 -0.771911 -0.546772 17 1 0 1.891330 -1.143973 -1.552552 18 1 0 3.211810 -1.129296 -0.382991 19 8 0 -1.770163 -1.167153 -0.259107 20 8 0 -1.770152 1.167101 -0.259132 21 6 0 -2.400629 -0.000016 0.344965 22 1 0 -2.174613 -0.000005 1.418411 23 1 0 -3.462565 -0.000015 0.067105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342394 0.000000 3 C 2.439752 2.839145 0.000000 4 C 1.461838 2.439753 1.342394 0.000000 5 H 1.087721 2.128063 3.390598 2.184171 0.000000 6 H 2.184171 3.390596 2.128064 1.087721 2.454081 7 C 3.057833 2.841226 3.448575 3.364098 3.595039 8 H 3.408723 2.759739 3.981770 3.982600 3.977929 9 C 3.364056 3.448584 2.841160 3.057716 4.028114 10 H 3.982523 3.981813 2.759566 3.408506 4.789971 11 H 3.442363 3.925479 1.088576 2.127420 4.300955 12 H 2.127420 1.088576 3.925481 3.442363 2.490585 13 C 2.918959 2.575911 1.500965 2.502774 4.004893 14 H 3.747594 3.331179 2.145201 3.271135 4.812670 15 H 3.648443 3.302566 2.120317 3.163881 4.705686 16 C 2.502777 1.500965 2.575913 2.918965 3.500164 17 H 3.271100 2.145198 3.331120 3.747532 4.188971 18 H 3.163932 2.120322 3.302635 3.648530 4.074590 19 O 3.008065 3.172860 4.085938 3.530004 3.099511 20 O 3.529847 4.085829 3.172897 3.007938 3.915864 21 C 3.340385 3.968348 3.968483 3.340448 3.347519 22 H 2.932497 3.868124 3.868343 2.932629 2.692707 23 H 4.414697 4.989856 4.989968 4.414744 4.327786 6 7 8 9 10 6 H 0.000000 7 C 4.028138 0.000000 8 H 4.790045 1.067281 0.000000 9 C 3.594848 1.345589 2.245859 0.000000 10 H 3.977603 2.245859 2.901923 1.067281 0.000000 11 H 2.490586 4.144295 4.777104 3.230094 2.877766 12 H 4.300952 3.230191 2.878030 4.144336 4.777206 13 C 3.500162 3.415495 3.556267 3.096584 2.858015 14 H 4.188998 3.310466 3.428482 2.807400 2.262101 15 H 4.074551 4.521677 4.592521 4.172209 3.813000 16 C 4.004899 3.096508 2.857921 3.415496 3.556344 17 H 4.812591 2.807173 2.261817 3.310395 3.428555 18 H 4.705792 4.172115 3.812862 4.521679 4.592603 19 O 3.916053 1.404458 2.064629 2.261294 3.322126 20 O 3.099290 2.261294 3.322126 1.404459 2.064630 21 C 3.347589 2.288551 3.258681 2.288551 3.258682 22 H 2.692915 3.010278 3.915827 3.010280 3.915832 23 H 4.327828 2.978001 3.878713 2.977999 3.878710 11 12 13 14 15 11 H 0.000000 12 H 5.010097 0.000000 13 C 2.194753 3.542652 0.000000 14 H 2.491226 4.203262 1.108307 0.000000 15 H 2.533853 4.211165 1.112400 1.764019 0.000000 16 C 3.542651 2.194752 1.543572 2.181588 2.173283 17 H 4.203190 2.491257 2.181592 2.287545 2.877106 18 H 4.211238 2.533816 2.173283 2.877037 2.258220 19 O 4.802218 3.371285 4.401933 4.519018 5.487158 20 O 3.371373 4.802093 3.971685 3.883616 4.983800 21 C 4.425332 4.425129 4.721602 4.830366 5.771113 22 H 4.353527 4.353191 4.831666 5.164285 5.790950 23 H 5.346228 5.346055 5.719528 5.709540 6.784281 16 17 18 19 20 16 C 0.000000 17 H 1.108308 0.000000 18 H 1.112400 1.764017 0.000000 19 O 3.971556 3.883307 4.983657 0.000000 20 O 4.401898 4.518899 5.487142 2.334255 0.000000 21 C 4.721501 4.830127 5.771019 1.457600 1.457600 22 H 4.831544 5.164028 5.790846 2.083238 2.083238 23 H 5.719431 5.709302 6.784183 2.081550 2.081550 21 22 23 21 C 0.000000 22 H 1.096982 0.000000 23 H 1.097686 1.866775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241184 0.9628213 0.9057768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6895673369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490290637976E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245637 -0.000029511 0.000540975 2 6 0.003715715 -0.000142874 0.002399692 3 6 0.003716014 0.000143119 0.002399957 4 6 0.001245991 0.000029377 0.000541168 5 1 0.000071935 0.000001519 0.000022252 6 1 0.000072004 -0.000001530 0.000022298 7 6 -0.003952304 0.000004700 -0.002840302 8 1 -0.000377707 0.000000185 -0.000282783 9 6 -0.003952149 -0.000004939 -0.002840209 10 1 -0.000377628 -0.000000206 -0.000282723 11 1 0.000534962 0.000000343 0.000360998 12 1 0.000534926 -0.000000304 0.000360938 13 6 0.001690364 0.000007597 0.000814438 14 1 -0.000102267 -0.000025180 0.000151038 15 1 0.000146213 0.000006855 -0.000184406 16 6 0.001690544 -0.000007403 0.000814784 17 1 -0.000102166 0.000025202 0.000151062 18 1 0.000146218 -0.000006863 -0.000184283 19 8 -0.002684074 0.000020660 -0.001341337 20 8 -0.002684591 -0.000020765 -0.001342081 21 6 -0.000642156 0.000000007 0.000485083 22 1 0.000156568 0.000000022 -0.000019796 23 1 -0.000092050 -0.000000013 0.000253237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952304 RMS 0.001304999 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942703 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # 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 0.669747 -0.730776 1.453849 2 6 0 1.314952 -1.419951 0.499774 3 6 0 1.315070 1.420028 0.499431 4 6 0 0.669792 0.731137 1.453662 5 1 0 0.086005 -1.226703 2.226160 6 1 0 0.086049 1.227296 2.225823 7 6 0 -0.867308 -0.672809 -1.211287 8 1 0 -0.358469 -1.450963 -1.735296 9 6 0 -0.867305 0.672727 -1.211306 10 1 0 -0.358465 1.450865 -1.735339 11 1 0 1.267742 2.506254 0.445443 12 1 0 1.267546 -2.506189 0.446061 13 6 0 2.177265 0.771631 -0.543990 14 1 0 1.887705 1.142838 -1.547519 15 1 0 3.219039 1.129469 -0.389993 16 6 0 2.177153 -0.771880 -0.543844 17 1 0 1.887448 -1.143238 -1.547277 18 1 0 3.218888 -1.129840 -0.389877 19 8 0 -1.777383 -1.167131 -0.262746 20 8 0 -1.777373 1.167079 -0.262773 21 6 0 -2.402872 -0.000016 0.346665 22 1 0 -2.167709 -0.000004 1.418189 23 1 0 -3.467098 -0.000015 0.077768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342204 0.000000 3 C 2.439941 2.839979 0.000000 4 C 1.461913 2.439941 1.342204 0.000000 5 H 1.087732 2.127924 3.390778 2.184192 0.000000 6 H 2.184192 3.390777 2.127925 1.087733 2.453999 7 C 3.077149 2.871970 3.474089 3.381669 3.609936 8 H 3.427322 2.792282 4.004663 3.998541 3.992615 9 C 3.381626 3.474096 2.871905 3.077032 4.041386 10 H 3.998461 4.004702 2.792108 3.427104 4.802124 11 H 3.442796 3.926866 1.088597 2.127227 4.301444 12 H 2.127226 1.088597 3.926867 3.442796 2.490356 13 C 2.919109 2.576055 1.500842 2.502944 4.005051 14 H 3.741933 3.329766 2.143537 3.264950 4.806402 15 H 3.655018 3.304054 2.121461 3.171181 4.712929 16 C 2.502946 1.500842 2.576057 2.919114 3.500383 17 H 3.264915 2.143534 3.329709 3.741871 4.182222 18 H 3.171230 2.121465 3.304121 3.655101 4.082644 19 O 3.020852 3.194979 4.103360 3.540923 3.109729 20 O 3.540768 4.103252 3.195018 3.020729 3.923920 21 C 3.346767 3.982697 3.982833 3.346833 3.351384 22 H 2.930265 3.871520 3.871738 2.930398 2.690136 23 H 4.420531 5.006228 5.006341 4.420579 4.329537 6 7 8 9 10 6 H 0.000000 7 C 4.041412 0.000000 8 H 4.802200 1.067252 0.000000 9 C 3.609748 1.345536 2.245783 0.000000 10 H 3.992289 2.245783 2.901828 1.067252 0.000000 11 H 2.490358 4.172486 4.802058 3.265741 2.917912 12 H 4.301441 3.265836 2.918175 4.172525 4.802155 13 C 3.500382 3.435275 3.576182 3.118413 2.882811 14 H 4.182249 3.316583 3.436330 2.814982 2.274958 15 H 4.082607 4.541031 4.611619 4.193015 3.835594 16 C 4.005056 3.118339 2.882723 3.435275 3.576256 17 H 4.806324 2.814760 2.274684 3.316514 3.436402 18 H 4.713030 4.192922 3.835461 4.541032 4.611699 19 O 3.924109 1.404393 2.064529 2.261213 3.322011 20 O 3.109514 2.261212 3.322010 1.404393 2.064530 21 C 3.351456 2.288628 3.258741 2.288629 3.258741 22 H 2.690346 3.009626 3.914473 3.009628 3.914476 23 H 4.329583 2.978795 3.880209 2.978795 3.880207 11 12 13 14 15 11 H 0.000000 12 H 5.012443 0.000000 13 C 2.194340 3.542865 0.000000 14 H 2.493022 4.204088 1.108472 0.000000 15 H 2.530029 4.210145 1.112230 1.764227 0.000000 16 C 3.542863 2.194339 1.543510 2.181121 2.173551 17 H 4.204018 2.493052 2.181124 2.286076 2.877089 18 H 4.210216 2.529993 2.173550 2.877022 2.259309 19 O 4.823699 3.401040 4.413291 4.518790 5.500436 20 O 3.401130 4.823574 3.984297 3.883806 4.998172 21 C 4.445735 4.445532 4.729309 4.827328 5.781374 22 H 4.362326 4.361992 4.829531 5.152465 5.793296 23 H 5.369850 5.369674 5.730694 5.711531 6.796982 16 17 18 19 20 16 C 0.000000 17 H 1.108473 0.000000 18 H 1.112230 1.764225 0.000000 19 O 3.984168 3.883500 4.998027 0.000000 20 O 4.413256 4.518675 5.500420 2.334209 0.000000 21 C 4.729208 4.827092 5.781279 1.457661 1.457661 22 H 4.829409 5.152210 5.793191 2.083286 2.083286 23 H 5.730598 5.711295 6.796883 2.081645 2.081646 21 22 23 21 C 0.000000 22 H 1.097026 0.000000 23 H 1.097671 1.866853 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194213 0.9550544 0.8999277 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1758715130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000312 0.000000 0.000188 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498323822021E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274522 -0.000021978 0.000561971 2 6 0.003243850 -0.000097756 0.002057336 3 6 0.003244055 0.000097954 0.002057536 4 6 0.001274803 0.000021878 0.000562138 5 1 0.000083315 0.000001291 0.000030426 6 1 0.000083374 -0.000001299 0.000030467 7 6 -0.003536380 0.000003175 -0.002478958 8 1 -0.000343312 0.000000654 -0.000252686 9 6 -0.003536257 -0.000003378 -0.002478891 10 1 -0.000343252 -0.000000674 -0.000252643 11 1 0.000452664 -0.000004633 0.000302803 12 1 0.000452637 0.000004667 0.000302754 13 6 0.001592784 0.000006798 0.000771260 14 1 -0.000065642 -0.000020866 0.000135297 15 1 0.000134086 0.000005855 -0.000141095 16 6 0.001592957 -0.000006637 0.000771550 17 1 -0.000065558 0.000020883 0.000135315 18 1 0.000134095 -0.000005858 -0.000140996 19 8 -0.002578981 0.000016886 -0.001315941 20 8 -0.002579394 -0.000016978 -0.001316530 21 6 -0.000587427 0.000000009 0.000441896 22 1 0.000153568 0.000000017 -0.000026946 23 1 -0.000080507 -0.000000009 0.000243936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536380 RMS 0.001176304 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871712 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41423 # 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 0.674931 -0.730802 1.456240 2 6 0 1.327326 -1.420263 0.507502 3 6 0 1.327444 1.420340 0.507160 4 6 0 0.674977 0.731162 1.456053 5 1 0 0.090226 -1.226661 2.227877 6 1 0 0.090273 1.227254 2.227542 7 6 0 -0.880932 -0.672789 -1.220784 8 1 0 -0.374124 -1.450909 -1.746757 9 6 0 -0.880929 0.672706 -1.220803 10 1 0 -0.374117 1.450809 -1.746798 11 1 0 1.287871 2.507156 0.458733 12 1 0 1.287674 -2.507089 0.459350 13 6 0 2.183530 0.771603 -0.540904 14 1 0 1.885027 1.142166 -1.542215 15 1 0 3.226224 1.129981 -0.395780 16 6 0 2.183418 -0.771852 -0.540758 17 1 0 1.884773 -1.142565 -1.541970 18 1 0 3.226073 -1.130352 -0.395659 19 8 0 -1.785095 -1.167117 -0.266708 20 8 0 -1.785086 1.167064 -0.266737 21 6 0 -2.405169 -0.000016 0.348378 22 1 0 -2.160195 -0.000004 1.417760 23 1 0 -3.471760 -0.000016 0.089127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.440070 2.840603 0.000000 4 C 1.461965 2.440070 1.342043 0.000000 5 H 1.087741 2.127813 3.390898 2.184197 0.000000 6 H 2.184197 3.390897 2.127814 1.087741 2.453915 7 C 3.096858 2.902084 3.499129 3.399616 3.625353 8 H 3.446485 2.824457 4.027350 4.014977 4.007945 9 C 3.399572 3.499135 2.902020 3.096743 4.055136 10 H 4.014895 4.027386 2.824282 3.446266 4.814822 11 H 3.443122 3.927920 1.088614 2.127073 4.301815 12 H 2.127073 1.088615 3.927921 3.443122 2.490195 13 C 2.919191 2.576144 1.500726 2.503039 4.005138 14 H 3.736719 3.328424 2.142012 3.259257 4.800650 15 H 3.660818 3.305371 2.122492 3.177609 4.719303 16 C 2.503042 1.500726 2.576145 2.919195 3.500520 17 H 3.259222 2.142009 3.328368 3.736657 4.176030 18 H 3.177656 2.122496 3.305435 3.660897 4.089713 19 O 3.034904 3.217242 4.120886 3.552931 3.121430 20 O 3.552777 4.120778 3.217283 3.034785 3.933168 21 C 3.353867 3.996741 3.996877 3.353933 3.356214 22 H 2.928052 3.874082 3.874300 2.928186 2.688006 23 H 4.426974 5.022287 5.022403 4.427024 4.332050 6 7 8 9 10 6 H 0.000000 7 C 4.055163 0.000000 8 H 4.814901 1.067227 0.000000 9 C 3.625167 1.345495 2.245712 0.000000 10 H 4.007620 2.245712 2.901719 1.067227 0.000000 11 H 2.490196 4.199588 4.826251 3.299961 2.956762 12 H 4.301813 3.300054 2.957025 4.199625 4.826344 13 C 3.500520 3.455348 3.596558 3.140533 2.908102 14 H 4.176056 3.323839 3.445234 2.823864 2.289289 15 H 4.089678 4.560629 4.631267 4.214079 3.858839 16 C 4.005142 3.140460 2.908019 3.455348 3.596629 17 H 4.800573 2.823646 2.289024 3.323773 3.445306 18 H 4.719400 4.213987 3.858710 4.560630 4.631343 19 O 3.933357 1.404326 2.064443 2.261141 3.321906 20 O 3.121221 2.261141 3.321906 1.404326 2.064443 21 C 3.356290 2.288709 3.258807 2.288709 3.258808 22 H 2.688218 3.008499 3.912716 3.008500 3.912718 23 H 4.332100 2.980081 3.882128 2.980080 3.882127 11 12 13 14 15 11 H 0.000000 12 H 5.014246 0.000000 13 C 2.193997 3.543005 0.000000 14 H 2.494712 4.204777 1.108622 0.000000 15 H 2.526661 4.209216 1.112073 1.764447 0.000000 16 C 3.543004 2.193997 1.543455 2.180692 2.173805 17 H 4.204709 2.494741 2.180694 2.284731 2.877101 18 H 4.209285 2.526626 2.173805 2.877035 2.260333 19 O 4.844550 3.429955 4.425358 4.519900 5.514221 20 O 3.430046 4.844425 3.997682 3.885510 5.013108 21 C 4.465046 4.464843 4.737338 4.825422 5.791653 22 H 4.369753 4.369420 4.826975 5.140994 5.794765 23 H 5.392273 5.392096 5.742355 5.714982 6.809921 16 17 18 19 20 16 C 0.000000 17 H 1.108623 0.000000 18 H 1.112073 1.764444 0.000000 19 O 3.997553 3.885206 5.012962 0.000000 20 O 4.425325 4.519787 5.514205 2.334180 0.000000 21 C 4.737238 4.825188 5.791558 1.457719 1.457719 22 H 4.826854 5.140741 5.794658 2.083335 2.083334 23 H 5.742258 5.714749 6.809820 2.081726 2.081727 21 22 23 21 C 0.000000 22 H 1.097083 0.000000 23 H 1.097647 1.866941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148794 0.9471821 0.8939466 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6569534145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505517504811E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-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 0.001285428 -0.000015779 0.000578454 2 6 0.002824714 -0.000065899 0.001756359 3 6 0.002824846 0.000066060 0.001756505 4 6 0.001285649 0.000015705 0.000578594 5 1 0.000091589 0.000001164 0.000037168 6 1 0.000091637 -0.000001170 0.000037202 7 6 -0.003164582 0.000002217 -0.002166480 8 1 -0.000310584 0.000000994 -0.000224581 9 6 -0.003164489 -0.000002395 -0.002166439 10 1 -0.000310536 -0.000001011 -0.000224551 11 1 0.000380252 -0.000006757 0.000251409 12 1 0.000380233 0.000006784 0.000251370 13 6 0.001495533 0.000005768 0.000727218 14 1 -0.000035169 -0.000017048 0.000119884 15 1 0.000123746 0.000004982 -0.000104286 16 6 0.001495698 -0.000005633 0.000727456 17 1 -0.000035101 0.000017061 0.000119898 18 1 0.000123757 -0.000004982 -0.000104206 19 8 -0.002459709 0.000014573 -0.001272054 20 8 -0.002460028 -0.000014653 -0.001272513 21 6 -0.000540982 0.000000011 0.000395621 22 1 0.000147246 0.000000013 -0.000033781 23 1 -0.000069149 -0.000000006 0.000231751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164582 RMS 0.001061470 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796246 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # 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 0.680732 -0.730820 1.458950 2 6 0 1.339328 -1.420491 0.514853 3 6 0 1.339446 1.420569 0.514511 4 6 0 0.680779 0.731180 1.458764 5 1 0 0.095318 -1.226615 2.230098 6 1 0 0.095367 1.227208 2.229765 7 6 0 -0.894530 -0.672773 -1.230048 8 1 0 -0.389880 -1.450850 -1.758114 9 6 0 -0.894526 0.672690 -1.230067 10 1 0 -0.389871 1.450749 -1.758154 11 1 0 1.306685 2.507834 0.470997 12 1 0 1.306487 -2.507766 0.471612 13 6 0 2.190081 0.771578 -0.537672 14 1 0 1.883568 1.141555 -1.536925 15 1 0 3.233523 1.130454 -0.400449 16 6 0 2.189971 -0.771827 -0.537524 17 1 0 1.883318 -1.141953 -1.536679 18 1 0 3.233372 -1.130825 -0.400325 19 8 0 -1.793261 -1.167108 -0.270956 20 8 0 -1.793252 1.167055 -0.270986 21 6 0 -2.407536 -0.000016 0.350069 22 1 0 -2.152201 -0.000003 1.417093 23 1 0 -3.476525 -0.000016 0.101043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440152 2.841060 0.000000 4 C 1.461999 2.440152 1.341906 0.000000 5 H 1.087747 2.127725 3.390970 2.184189 0.000000 6 H 2.184189 3.390969 2.127726 1.087747 2.453822 7 C 3.116974 2.931533 3.523666 3.417951 3.641312 8 H 3.466144 2.856127 4.049746 4.031857 4.023871 9 C 3.417907 3.523671 2.931469 3.116860 4.069385 10 H 4.031773 4.049779 2.855951 3.465924 4.828027 11 H 3.443362 3.928706 1.088629 2.126956 4.302087 12 H 2.126956 1.088629 3.928707 3.443362 2.490091 13 C 2.919217 2.576191 1.500619 2.503074 4.005167 14 H 3.732005 3.327171 2.140633 3.254114 4.795470 15 H 3.665848 3.306520 2.123404 3.183173 4.724816 16 C 2.503076 1.500619 2.576192 2.919221 3.500591 17 H 3.254080 2.140629 3.327116 3.731944 4.170459 18 H 3.183218 2.123408 3.306583 3.665925 4.095813 19 O 3.050174 3.239569 4.138464 3.565992 3.134572 20 O 3.565839 4.138357 3.239611 3.050058 3.943574 21 C 3.361710 4.010473 4.010608 3.361776 3.362043 22 H 2.925980 3.875900 3.876117 2.926114 2.686428 23 H 4.434047 5.037998 5.038114 4.434098 4.335376 6 7 8 9 10 6 H 0.000000 7 C 4.069414 0.000000 8 H 4.828109 1.067207 0.000000 9 C 3.641128 1.345463 2.245646 0.000000 10 H 4.023546 2.245646 2.901599 1.067207 0.000000 11 H 2.490092 4.225537 4.849582 3.332672 2.994135 12 H 4.302085 3.332764 2.994396 4.225573 4.849673 13 C 3.500590 3.475682 3.617301 3.162909 2.933769 14 H 4.170486 3.332235 3.455148 2.834044 2.305009 15 H 4.095779 4.580468 4.651390 4.235399 3.882645 16 C 4.005170 3.162838 2.933691 3.475682 3.617370 17 H 4.795393 2.833830 2.304751 3.332171 3.455220 18 H 4.724909 4.235308 3.882520 4.580468 4.651464 19 O 3.943763 1.404258 2.064371 2.261078 3.321813 20 O 3.134367 2.261077 3.321812 1.404258 2.064372 21 C 3.362121 2.288790 3.258879 2.288790 3.258880 22 H 2.686642 3.006944 3.910586 3.006945 3.910587 23 H 4.335429 2.981795 3.884426 2.981795 3.884426 11 12 13 14 15 11 H 0.000000 12 H 5.015600 0.000000 13 C 2.193715 3.543090 0.000000 14 H 2.496251 4.205328 1.108756 0.000000 15 H 2.523747 4.208397 1.111932 1.764675 0.000000 16 C 3.543090 2.193715 1.543405 2.180301 2.174043 17 H 4.205261 2.496279 2.180304 2.283508 2.877135 18 H 4.208464 2.523713 2.174042 2.877072 2.261280 19 O 4.864705 3.457919 4.438091 4.522352 5.528482 20 O 3.458010 4.864580 4.011791 3.888735 5.028575 21 C 4.483232 4.483028 4.745685 4.824677 5.801964 22 H 4.375870 4.375538 4.824092 5.129991 5.795465 23 H 5.413434 5.413255 5.754454 5.719853 6.823063 16 17 18 19 20 16 C 0.000000 17 H 1.108757 0.000000 18 H 1.111931 1.764673 0.000000 19 O 4.011663 3.888434 5.028428 0.000000 20 O 4.438059 4.522242 5.528466 2.334163 0.000000 21 C 4.745585 4.824445 5.801867 1.457776 1.457776 22 H 4.823971 5.129741 5.795358 2.083383 2.083382 23 H 5.754357 5.719622 6.822962 2.081794 2.081794 21 22 23 21 C 0.000000 22 H 1.097149 0.000000 23 H 1.097612 1.867036 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104808 0.9392267 0.8878496 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1335607377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511967790201E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 0.001278685 -0.000010744 0.000588571 2 6 0.002456227 -0.000043844 0.001495083 3 6 0.002456307 0.000043972 0.001495189 4 6 0.001278846 0.000010691 0.000588681 5 1 0.000096978 0.000001077 0.000042387 6 1 0.000097015 -0.000001082 0.000042415 7 6 -0.002832771 0.000001628 -0.001896563 8 1 -0.000279941 0.000001226 -0.000198829 9 6 -0.002832707 -0.000001784 -0.001896544 10 1 -0.000279905 -0.000001241 -0.000198808 11 1 0.000317658 -0.000006986 0.000206942 12 1 0.000317647 0.000007007 0.000206914 13 6 0.001398622 0.000004624 0.000681943 14 1 -0.000010652 -0.000013711 0.000105239 15 1 0.000114669 0.000004230 -0.000073841 16 6 0.001398772 -0.000004508 0.000682137 17 1 -0.000010595 0.000013722 0.000105250 18 1 0.000114681 -0.000004227 -0.000073777 19 8 -0.002328309 0.000013438 -0.001213002 20 8 -0.002328547 -0.000013509 -0.001213355 21 6 -0.000502377 0.000000012 0.000346914 22 1 0.000138055 0.000000010 -0.000039975 23 1 -0.000058358 -0.000000003 0.000217029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832771 RMS 0.000958769 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776145 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # 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 0.687128 -0.730830 1.461981 2 6 0 1.350942 -1.420655 0.521822 3 6 0 1.351061 1.420733 0.521481 4 6 0 0.687176 0.731190 1.461796 5 1 0 0.101248 -1.226563 2.232822 6 1 0 0.101299 1.227156 2.232490 7 6 0 -0.908089 -0.672761 -1.239089 8 1 0 -0.405668 -1.450787 -1.769318 9 6 0 -0.908085 0.672677 -1.239107 10 1 0 -0.405658 1.450686 -1.769356 11 1 0 1.324164 2.508333 0.482215 12 1 0 1.323966 -2.508263 0.482829 13 6 0 2.196895 0.771557 -0.534310 14 1 0 1.883296 1.141004 -1.531690 15 1 0 3.240936 1.130886 -0.404031 16 6 0 2.196785 -0.771804 -0.534161 17 1 0 1.883049 -1.141403 -1.531443 18 1 0 3.240786 -1.131256 -0.403903 19 8 0 -1.801830 -1.167103 -0.275446 20 8 0 -1.801822 1.167050 -0.275477 21 6 0 -2.409994 -0.000016 0.351700 22 1 0 -2.143885 -0.000002 1.416166 23 1 0 -3.481367 -0.000016 0.113345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341792 0.000000 3 C 2.440199 2.841387 0.000000 4 C 1.462020 2.440199 1.341792 0.000000 5 H 1.087751 2.127658 3.391003 2.184168 0.000000 6 H 2.184168 3.391002 2.127658 1.087752 2.453719 7 C 3.137494 2.960299 3.547687 3.436673 3.657817 8 H 3.486235 2.887198 4.071791 4.049126 4.040342 9 C 3.436628 3.547691 2.960236 3.137380 4.084135 10 H 4.049041 4.071822 2.887021 3.486015 4.841699 11 H 3.443535 3.929279 1.088641 2.126869 4.302279 12 H 2.126869 1.088642 3.929280 3.443535 2.490034 13 C 2.919202 2.576207 1.500519 2.503062 4.005151 14 H 3.727821 3.326021 2.139400 3.249555 4.790890 15 H 3.670139 3.307513 2.124196 3.187908 4.729503 16 C 2.503063 1.500519 2.576208 2.919204 3.500611 17 H 3.249521 2.139397 3.325966 3.727760 4.165545 18 H 3.187951 2.124201 3.307574 3.670213 4.100988 19 O 3.066578 3.261885 4.156045 3.580038 3.149071 20 O 3.579886 4.155939 3.261927 3.066464 3.955076 21 C 3.370308 4.023903 4.024039 3.370376 3.368883 22 H 2.924182 3.877101 3.877318 2.924316 2.685517 23 H 4.441764 5.053344 5.053461 4.441816 4.339555 6 7 8 9 10 6 H 0.000000 7 C 4.084165 0.000000 8 H 4.841783 1.067190 0.000000 9 C 3.657634 1.345438 2.245584 0.000000 10 H 4.040018 2.245584 2.901473 1.067190 0.000000 11 H 2.490035 4.250318 4.871997 3.363855 3.029930 12 H 4.302277 3.363946 3.030190 4.250352 4.872085 13 C 3.500610 3.496239 3.638323 3.185501 2.959702 14 H 4.165572 3.341734 3.466007 2.845477 2.322002 15 H 4.100955 4.600529 4.671912 4.256957 3.906921 16 C 4.005154 3.185431 2.959627 3.496239 3.638389 17 H 4.790814 2.845267 2.321751 3.341672 3.466079 18 H 4.729594 4.256866 3.906800 4.600529 4.671984 19 O 3.955265 1.404192 2.064315 2.261021 3.321729 20 O 3.148870 2.261020 3.321728 1.404192 2.064316 21 C 3.368963 2.288867 3.258953 2.288867 3.258954 22 H 2.685731 3.005024 3.908130 3.005025 3.908130 23 H 4.339611 2.983861 3.887040 2.983861 3.887041 11 12 13 14 15 11 H 0.000000 12 H 5.016597 0.000000 13 C 2.193485 3.543134 0.000000 14 H 2.497605 4.205745 1.108875 0.000000 15 H 2.521271 4.207695 1.111806 1.764909 0.000000 16 C 3.543133 2.193484 1.543361 2.179949 2.174262 17 H 4.205680 2.497634 2.179951 2.282407 2.877188 18 H 4.207761 2.521238 2.174261 2.877125 2.262142 19 O 4.884130 3.484866 4.451428 4.526109 5.543174 20 O 3.484958 4.884005 4.026555 3.893436 5.044526 21 C 4.500310 4.500106 4.754341 4.825083 5.812321 22 H 4.380796 4.380465 4.820998 5.119564 5.795543 23 H 5.433325 5.433144 5.766926 5.726053 6.836372 16 17 18 19 20 16 C 0.000000 17 H 1.108876 0.000000 18 H 1.111805 1.764908 0.000000 19 O 4.026427 3.893138 5.044379 0.000000 20 O 4.451397 4.526001 5.543158 2.334153 0.000000 21 C 4.754242 4.824853 5.812224 1.457830 1.457830 22 H 4.820878 5.119315 5.795434 2.083429 2.083428 23 H 5.766830 5.725823 6.836270 2.081849 2.081850 21 22 23 21 C 0.000000 22 H 1.097224 0.000000 23 H 1.097568 1.867137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062156 0.9312122 0.8816549 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6066163411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000377 0.000000 0.000244 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517759576277E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-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 0.001255438 -0.000006779 0.000590988 2 6 0.002135483 -0.000028891 0.001271195 3 6 0.002135520 0.000028996 0.001271266 4 6 0.001255551 0.000006742 0.000591073 5 1 0.000099743 0.000001009 0.000046048 6 1 0.000099771 -0.000001013 0.000046070 7 6 -0.002536846 0.000001269 -0.001663385 8 1 -0.000251633 0.000001370 -0.000175585 9 6 -0.002536796 -0.000001404 -0.001663376 10 1 -0.000251608 -0.000001384 -0.000175573 11 1 0.000264501 -0.000006146 0.000169257 12 1 0.000264496 0.000006164 0.000169236 13 6 0.001302148 0.000003490 0.000635459 14 1 0.000008286 -0.000010879 0.000091725 15 1 0.000106404 0.000003570 -0.000049427 16 6 0.001302279 -0.000003391 0.000635615 17 1 0.000008331 0.000010888 0.000091734 18 1 0.000106415 -0.000003566 -0.000049377 19 8 -0.002187246 0.000013139 -0.001142246 20 8 -0.002187414 -0.000013203 -0.001142514 21 6 -0.000470889 0.000000011 0.000296778 22 1 0.000126564 0.000000009 -0.000045202 23 1 -0.000048499 -0.000000002 0.000200242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536846 RMS 0.000866558 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003861927 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # 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 0.694080 -0.730835 1.465325 2 6 0 1.362173 -1.420769 0.528421 3 6 0 1.362292 1.420848 0.528080 4 6 0 0.694128 0.731195 1.465140 5 1 0 0.107963 -1.226507 2.236031 6 1 0 0.108015 1.227099 2.235700 7 6 0 -0.921597 -0.672752 -1.247917 8 1 0 -0.421437 -1.450721 -1.780335 9 6 0 -0.921593 0.672667 -1.247935 10 1 0 -0.421425 1.450619 -1.780372 11 1 0 1.340351 2.508695 0.492415 12 1 0 1.340152 -2.508624 0.493027 13 6 0 2.203938 0.771538 -0.530840 14 1 0 1.884134 1.140513 -1.526541 15 1 0 3.248457 1.131274 -0.406595 16 6 0 2.203828 -0.771785 -0.530691 17 1 0 1.883890 -1.140911 -1.526293 18 1 0 3.248307 -1.131644 -0.406464 19 8 0 -1.810744 -1.167100 -0.280128 20 8 0 -1.810738 1.167046 -0.280161 21 6 0 -2.412568 -0.000016 0.353229 22 1 0 -2.135423 -0.000002 1.414958 23 1 0 -3.486270 -0.000016 0.125844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440221 2.841617 0.000000 4 C 1.462030 2.440221 1.341695 0.000000 5 H 1.087755 2.127607 3.391006 2.184138 0.000000 6 H 2.184138 3.391006 2.127608 1.087755 2.453606 7 C 3.158397 2.988397 3.571201 3.455766 3.674851 8 H 3.506697 2.917622 4.093456 4.066737 4.057306 9 C 3.455721 3.571205 2.988334 3.158285 4.099374 10 H 4.066651 4.093485 2.917445 3.506477 4.855795 11 H 3.443658 3.929690 1.088653 2.126806 4.302407 12 H 2.126806 1.088653 3.929690 3.443658 2.490016 13 C 2.919156 2.576201 1.500428 2.503016 4.005105 14 H 3.724170 3.324978 2.138311 3.245584 4.786911 15 H 3.673742 3.308360 2.124874 3.191873 4.733424 16 C 2.503018 1.500428 2.576202 2.919158 3.500596 17 H 3.245550 2.138308 3.324924 3.724109 4.161289 18 H 3.191915 2.124878 3.308419 3.673813 4.105307 19 O 3.084004 3.284129 4.173588 3.594979 3.164810 20 O 3.594828 4.173482 3.284172 3.083893 3.967585 21 C 3.379662 4.037066 4.037201 3.379730 3.376729 22 H 2.922797 3.877848 3.878063 2.922931 2.685378 23 H 4.450128 5.068334 5.068452 4.450181 4.344615 6 7 8 9 10 6 H 0.000000 7 C 4.099405 0.000000 8 H 4.855881 1.067176 0.000000 9 C 3.674671 1.345419 2.245525 0.000000 10 H 4.056982 2.245525 2.901340 1.067176 0.000000 11 H 2.490017 4.273964 4.893492 3.393554 3.064138 12 H 4.302406 3.393644 3.064397 4.273998 4.893578 13 C 3.500596 3.516979 3.659544 3.208262 2.985801 14 H 4.161317 3.352267 3.477724 2.858078 2.340128 15 H 4.105275 4.620789 4.692759 4.278726 3.931575 16 C 4.005108 3.208194 2.985730 3.516979 3.659609 17 H 4.786836 2.857871 2.339884 3.352206 3.477795 18 H 4.733512 4.278637 3.931457 4.620788 4.692828 19 O 3.967773 1.404128 2.064276 2.260970 3.321655 20 O 3.164613 2.260969 3.321654 1.404128 2.064277 21 C 3.376811 2.288937 3.259024 2.288937 3.259025 22 H 2.685593 3.002810 3.905410 3.002810 3.905410 23 H 4.344674 2.986192 3.889893 2.986192 3.889894 11 12 13 14 15 11 H 0.000000 12 H 5.017319 0.000000 13 C 2.193296 3.543147 0.000000 14 H 2.498761 4.206040 1.108980 0.000000 15 H 2.519202 4.207113 1.111696 1.765147 0.000000 16 C 3.543146 2.193296 1.543322 2.179634 2.174461 17 H 4.205976 2.498789 2.179637 2.281424 2.877254 18 H 4.207178 2.519169 2.174460 2.877192 2.262917 19 O 4.902825 3.510784 4.465293 4.531087 5.558240 20 O 3.510876 4.902701 4.041891 3.899519 5.060901 21 C 4.516348 4.516145 4.763296 4.826592 5.822744 22 H 4.384706 4.384377 4.817826 5.109798 5.795171 23 H 5.451998 5.451815 5.779706 5.733448 6.849808 16 17 18 19 20 16 C 0.000000 17 H 1.108981 0.000000 18 H 1.111696 1.765145 0.000000 19 O 4.041763 3.899223 5.060753 0.000000 20 O 4.465263 4.530981 5.558225 2.334146 0.000000 21 C 4.763198 4.826364 5.822647 1.457881 1.457881 22 H 4.817707 5.109551 5.795062 2.083471 2.083471 23 H 5.779610 5.733221 6.849706 2.081895 2.081895 21 22 23 21 C 0.000000 22 H 1.097305 0.000000 23 H 1.097516 1.867245 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020752 0.9231625 0.8753817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0771104358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000395 0.000000 0.000255 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522966448267E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217505 -0.000003804 0.000585087 2 6 0.001858770 -0.000018958 0.001081689 3 6 0.001858773 0.000019043 0.001081732 4 6 0.001217574 0.000003780 0.000585146 5 1 0.000100189 0.000000947 0.000048191 6 1 0.000100209 -0.000000950 0.000048207 7 6 -0.002272808 0.000001036 -0.001461682 8 1 -0.000225767 0.000001446 -0.000154838 9 6 -0.002272771 -0.000001156 -0.001461684 10 1 -0.000225748 -0.000001459 -0.000154830 11 1 0.000220108 -0.000004869 0.000137965 12 1 0.000220107 0.000004882 0.000137951 13 6 0.001206407 0.000002489 0.000588117 14 1 0.000022163 -0.000008526 0.000079579 15 1 0.000098612 0.000003006 -0.000030534 16 6 0.001206518 -0.000002401 0.000588238 17 1 0.000022199 0.000008533 0.000079587 18 1 0.000098622 -0.000003002 -0.000030496 19 8 -0.002039299 0.000013306 -0.001063230 20 8 -0.002039415 -0.000013362 -0.001063431 21 6 -0.000445499 0.000000013 0.000246470 22 1 0.000113414 0.000000005 -0.000049197 23 1 -0.000039862 0.000000000 0.000181964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272808 RMS 0.000783353 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004064826 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # 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 0.701539 -0.730837 1.468964 2 6 0 1.373044 -1.420847 0.534675 3 6 0 1.373163 1.420926 0.534334 4 6 0 0.701588 0.731196 1.468779 5 1 0 0.115393 -1.226445 2.239692 6 1 0 0.115447 1.227037 2.239362 7 6 0 -0.935050 -0.672745 -1.256547 8 1 0 -0.437152 -1.450653 -1.791150 9 6 0 -0.935046 0.672660 -1.256566 10 1 0 -0.437138 1.450550 -1.791187 11 1 0 1.355339 2.508954 0.501664 12 1 0 1.355141 -2.508882 0.502276 13 6 0 2.211175 0.771521 -0.527287 14 1 0 1.885973 1.140077 -1.521497 15 1 0 3.256076 1.131619 -0.408246 16 6 0 2.211066 -0.771767 -0.527137 17 1 0 1.885732 -1.140474 -1.521249 18 1 0 3.255926 -1.131989 -0.408113 19 8 0 -1.819942 -1.167096 -0.284954 20 8 0 -1.819936 1.167042 -0.284987 21 6 0 -2.415286 -0.000016 0.354615 22 1 0 -2.127001 -0.000002 1.413462 23 1 0 -3.491223 -0.000016 0.138345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 2.841774 0.000000 4 C 1.462033 2.440225 1.341614 0.000000 5 H 1.087757 2.127571 3.390989 2.184099 0.000000 6 H 2.184099 3.390988 2.127572 1.087758 2.453482 7 C 3.179656 3.015864 3.594241 3.475203 3.692384 8 H 3.527477 2.947399 4.114740 4.084646 4.074710 9 C 3.475158 3.594245 3.015801 3.179544 4.115075 10 H 4.084558 4.114768 2.947222 3.527257 4.870274 11 H 3.443743 3.929980 1.088664 2.126764 4.302489 12 H 2.126764 1.088664 3.929981 3.443743 2.490027 13 C 2.919092 2.576180 1.500344 2.502950 4.005039 14 H 3.721030 3.324045 2.137357 3.242176 4.783505 15 H 3.676726 3.309077 2.125445 3.195148 4.736658 16 C 2.502951 1.500344 2.576181 2.919094 3.500560 17 H 3.242142 2.137354 3.323991 3.720969 4.157663 18 H 3.195189 2.125449 3.309136 3.676796 4.108861 19 O 3.102325 3.306258 4.191064 3.610707 3.181648 20 O 3.610558 4.190959 3.306301 3.102215 3.980990 21 C 3.389760 4.050016 4.050151 3.389828 3.385555 22 H 2.921958 3.878322 3.878537 2.922092 2.686103 23 H 4.459137 5.083005 5.083123 4.459192 4.350571 6 7 8 9 10 6 H 0.000000 7 C 4.115106 0.000000 8 H 4.870361 1.067166 0.000000 9 C 3.692205 1.345405 2.245470 0.000000 10 H 4.074387 2.245470 2.901203 1.067166 0.000000 11 H 2.490027 4.296557 4.914113 3.421873 3.096831 12 H 4.302488 3.421963 3.097089 4.296590 4.914197 13 C 3.500559 3.537861 3.680902 3.231149 3.011990 14 H 4.157690 3.363732 3.490201 2.871727 2.359231 15 H 4.108829 4.641215 4.713861 4.300673 3.956523 16 C 4.005041 3.231082 3.011922 3.537861 3.680965 17 H 4.783431 2.871523 2.358992 3.363673 3.490271 18 H 4.736743 4.300584 3.956408 4.641214 4.713928 19 O 3.981177 1.404069 2.064253 2.260923 3.321589 20 O 3.181453 2.260922 3.321588 1.404069 2.064254 21 C 3.385637 2.288996 3.259090 2.288997 3.259091 22 H 2.686319 3.000380 3.902501 3.000380 3.902500 23 H 4.350633 2.988697 3.892898 2.988698 3.892900 11 12 13 14 15 11 H 0.000000 12 H 5.017836 0.000000 13 C 2.193142 3.543140 0.000000 14 H 2.499716 4.206227 1.109073 0.000000 15 H 2.517496 4.206644 1.111602 1.765384 0.000000 16 C 3.543139 2.193141 1.543288 2.179354 2.174640 17 H 4.206164 2.499744 2.179357 2.280550 2.877329 18 H 4.206708 2.517465 2.174639 2.877269 2.263608 19 O 4.920825 3.535714 4.479605 4.537168 5.573621 20 O 3.535805 4.920702 4.057709 3.906846 5.077631 21 C 4.531464 4.531261 4.772542 4.829124 5.833258 22 H 4.387815 4.387488 4.814719 5.100757 5.794540 23 H 5.469561 5.469378 5.792727 5.741875 6.863338 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 H 1.111601 1.765383 0.000000 19 O 4.057582 3.906553 5.077484 0.000000 20 O 4.479576 4.537063 5.573605 2.334137 0.000000 21 C 4.772444 4.828898 5.833160 1.457929 1.457929 22 H 4.814600 5.100512 5.794431 2.083509 2.083508 23 H 5.792631 5.741650 6.863236 2.081931 2.081931 21 22 23 21 C 0.000000 22 H 1.097390 0.000000 23 H 1.097458 1.867358 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980527 0.9150993 0.8690479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5459916711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527651296083E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 0.001167156 -0.000001700 0.000571010 2 6 0.001621695 -0.000012480 0.000922966 3 6 0.001621668 0.000012550 0.000922985 4 6 0.001167196 0.000001686 0.000571050 5 1 0.000098654 0.000000888 0.000048931 6 1 0.000098667 -0.000000889 0.000048942 7 6 -0.002036927 0.000000869 -0.001286777 8 1 -0.000202323 0.000001468 -0.000136460 9 6 -0.002036898 -0.000000976 -0.001286784 10 1 -0.000202309 -0.000001479 -0.000136455 11 1 0.000183588 -0.000003571 0.000112474 12 1 0.000183593 0.000003582 0.000112467 13 6 0.001111918 0.000001684 0.000540467 14 1 0.000031621 -0.000006620 0.000068909 15 1 0.000091085 0.000002513 -0.000016505 16 6 0.001112008 -0.000001608 0.000540559 17 1 0.000031646 0.000006627 0.000068915 18 1 0.000091093 -0.000002507 -0.000016477 19 8 -0.001887356 0.000013620 -0.000979221 20 8 -0.001887429 -0.000013670 -0.000979370 21 6 -0.000425000 0.000000012 0.000197353 22 1 0.000099273 0.000000004 -0.000051794 23 1 -0.000032621 0.000000001 0.000162815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036927 RMS 0.000707873 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004353635 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # 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 0.709450 -0.730836 1.472870 2 6 0 1.383595 -1.420899 0.540622 3 6 0 1.383714 1.420979 0.540281 4 6 0 0.709498 0.731195 1.472685 5 1 0 0.123460 -1.226378 2.243761 6 1 0 0.123515 1.226971 2.243432 7 6 0 -0.948446 -0.672741 -1.264997 8 1 0 -0.452793 -1.450583 -1.801762 9 6 0 -0.948442 0.672654 -1.265015 10 1 0 -0.452779 1.450479 -1.801799 11 1 0 1.369264 2.509139 0.510068 12 1 0 1.369066 -2.509066 0.510679 13 6 0 2.218571 0.771506 -0.523674 14 1 0 1.888678 1.139691 -1.516567 15 1 0 3.263776 1.131925 -0.409114 16 6 0 2.218463 -0.771752 -0.523523 17 1 0 1.888438 -1.140087 -1.516318 18 1 0 3.263627 -1.132295 -0.408979 19 8 0 -1.829362 -1.167089 -0.289875 20 8 0 -1.829356 1.167036 -0.289909 21 6 0 -2.418178 -0.000016 0.355821 22 1 0 -2.118801 -0.000001 1.411675 23 1 0 -3.496225 -0.000016 0.150657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841878 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 H 1.087759 2.127548 3.390956 2.184054 0.000000 6 H 2.184054 3.390955 2.127548 1.087759 2.453349 7 C 3.201235 3.042765 3.616858 3.494956 3.710374 8 H 3.548529 2.976570 4.135674 4.102814 4.092504 9 C 3.494911 3.616862 3.042702 3.201124 4.131199 10 H 4.102726 4.135700 2.976393 3.548310 4.885096 11 H 3.443803 3.930183 1.088675 2.126736 4.302535 12 H 2.126736 1.088675 3.930184 3.443803 2.490059 13 C 2.919018 2.576151 1.500267 2.502873 4.004962 14 H 3.718358 3.323215 2.136525 3.239285 4.780622 15 H 3.679175 3.309682 2.125921 3.197826 4.739296 16 C 2.502874 1.500267 2.576151 2.919019 3.500512 17 H 3.239251 2.136522 3.323162 3.718298 4.154610 18 H 3.197866 2.125925 3.309739 3.679243 4.111755 19 O 3.121402 3.328248 4.208457 3.627108 3.199428 20 O 3.626960 4.208354 3.328291 3.121294 3.995172 21 C 3.400581 4.062823 4.062958 3.400649 3.395321 22 H 2.921792 3.878719 3.878933 2.921925 2.687769 23 H 4.468786 5.097414 5.097532 4.468841 4.357427 6 7 8 9 10 6 H 0.000000 7 C 4.131231 0.000000 8 H 4.885184 1.067159 0.000000 9 C 3.710196 1.345395 2.245418 0.000000 10 H 4.092182 2.245418 2.901062 1.067159 0.000000 11 H 2.490060 4.318216 4.933949 3.448964 3.128151 12 H 4.302534 3.449055 3.128409 4.318249 4.934032 13 C 3.500511 3.558849 3.702348 3.254124 3.038209 14 H 4.154637 3.376014 3.503334 2.886286 2.379153 15 H 4.111724 4.661778 4.735157 4.322763 3.981687 16 C 4.004964 3.254059 3.038144 3.558849 3.702409 17 H 4.780547 2.886085 2.378918 3.375955 3.503403 18 H 4.739380 4.322675 3.981574 4.661776 4.735223 19 O 3.995359 1.404015 2.064247 2.260880 3.321530 20 O 3.199236 2.260879 3.321529 1.404014 2.064247 21 C 3.395404 2.289043 3.259148 2.289043 3.259148 22 H 2.687984 2.997813 3.899481 2.997813 3.899479 23 H 4.357490 2.991289 3.895967 2.991290 3.895970 11 12 13 14 15 11 H 0.000000 12 H 5.018205 0.000000 13 C 2.193014 3.543119 0.000000 14 H 2.500485 4.206323 1.109156 0.000000 15 H 2.516105 4.206276 1.111522 1.765619 0.000000 16 C 3.543119 2.193013 1.543258 2.179107 2.174801 17 H 4.206261 2.500513 2.179110 2.279778 2.877412 18 H 4.206339 2.516074 2.174800 2.877352 2.264220 19 O 4.938195 3.559738 4.494282 4.544209 5.589253 20 O 3.559828 4.938073 4.073917 3.915254 5.094648 21 C 4.545808 4.545606 4.782070 4.832574 5.843887 22 H 4.390362 4.390036 4.811818 5.092484 5.793848 23 H 5.486166 5.485983 5.805933 5.751152 6.876936 16 17 18 19 20 16 C 0.000000 17 H 1.109157 0.000000 18 H 1.111521 1.765617 0.000000 19 O 4.073791 3.914963 5.094500 0.000000 20 O 4.494253 4.544105 5.589237 2.334125 0.000000 21 C 4.781972 4.832350 5.843789 1.457973 1.457973 22 H 4.811699 5.092240 5.793738 2.083541 2.083541 23 H 5.805838 5.750927 6.876834 2.081961 2.081961 21 22 23 21 C 0.000000 22 H 1.097477 0.000000 23 H 1.097396 1.867475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941421 0.9070414 0.8626695 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0140902192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531867525532E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-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 0.001106930 -0.000000331 0.000549574 2 6 0.001419431 -0.000008304 0.000791020 3 6 0.001419380 0.000008361 0.000791019 4 6 0.001106943 0.000000325 0.000549596 5 1 0.000095494 0.000000829 0.000048447 6 1 0.000095502 -0.000000830 0.000048455 7 6 -0.001825736 0.000000743 -0.001134605 8 1 -0.000181198 0.000001455 -0.000120261 9 6 -0.001825712 -0.000000839 -0.001134613 10 1 -0.000181187 -0.000001465 -0.000120259 11 1 0.000153913 -0.000002473 0.000092056 12 1 0.000153919 0.000002482 0.000092052 13 6 0.001019370 0.000001101 0.000493183 14 1 0.000037373 -0.000005117 0.000059694 15 1 0.000083727 0.000002082 -0.000006587 16 6 0.001019438 -0.000001035 0.000493249 17 1 0.000037389 0.000005123 0.000059700 18 1 0.000083733 -0.000002077 -0.000006570 19 8 -0.001734283 0.000013832 -0.000893127 20 8 -0.001734321 -0.000013878 -0.000893237 21 6 -0.000408072 0.000000011 0.000150721 22 1 0.000084795 0.000000003 -0.000052947 23 1 -0.000026829 0.000000002 0.000143441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825736 RMS 0.000639064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004675349 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # 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 0.717753 -0.730832 1.477012 2 6 0 1.393874 -1.420933 0.546307 3 6 0 1.393993 1.421013 0.545966 4 6 0 0.717801 0.731192 1.476827 5 1 0 0.132078 -1.226308 2.248186 6 1 0 0.132134 1.226900 2.247858 7 6 0 -0.961791 -0.672738 -1.273284 8 1 0 -0.468360 -1.450513 -1.812182 9 6 0 -0.961786 0.672651 -1.273303 10 1 0 -0.468344 1.450407 -1.812218 11 1 0 1.382288 2.509270 0.517748 12 1 0 1.382090 -2.509197 0.518359 13 6 0 2.226090 0.771493 -0.520023 14 1 0 1.892102 1.139350 -1.511750 15 1 0 3.271543 1.132196 -0.409340 16 6 0 2.225982 -0.771739 -0.519872 17 1 0 1.891863 -1.139746 -1.511500 18 1 0 3.271394 -1.132565 -0.409204 19 8 0 -1.838947 -1.167081 -0.294848 20 8 0 -1.838941 1.167027 -0.294882 21 6 0 -2.421273 -0.000016 0.356815 22 1 0 -2.110994 -0.000001 1.409607 23 1 0 -3.501283 -0.000016 0.162606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 H 1.087760 2.127534 3.390913 2.184004 0.000000 6 H 2.184003 3.390912 2.127535 1.087760 2.453208 7 C 3.223100 3.069180 3.639118 3.514991 3.728773 8 H 3.569818 3.005206 4.156306 4.121213 4.110643 9 C 3.514946 3.639122 3.069117 3.222989 4.147707 10 H 4.121125 4.156332 3.005029 3.569599 4.900224 11 H 3.443844 3.930324 1.088686 2.126720 4.302556 12 H 2.126720 1.088686 3.930325 3.443844 2.490108 13 C 2.918940 2.576116 1.500198 2.502792 4.004881 14 H 3.716097 3.322481 2.135800 3.236846 4.778195 15 H 3.681174 3.310192 2.126316 3.200004 4.741437 16 C 2.502793 1.500198 2.576117 2.918941 3.500459 17 H 3.236811 2.135797 3.322428 3.716037 4.152057 18 H 3.200044 2.126320 3.310248 3.681241 4.114099 19 O 3.141101 3.350092 4.225766 3.644068 3.217992 20 O 3.643921 4.225663 3.350134 3.140993 4.010008 21 C 3.412099 4.075569 4.075703 3.412167 3.405978 22 H 2.922408 3.879231 3.879444 2.922541 2.690431 23 H 4.479065 5.111634 5.111752 4.479120 4.365175 6 7 8 9 10 6 H 0.000000 7 C 4.147739 0.000000 8 H 4.900312 1.067155 0.000000 9 C 3.728596 1.345388 2.245369 0.000000 10 H 4.110322 2.245369 2.900920 1.067155 0.000000 11 H 2.490108 4.339086 4.953115 3.475013 3.158286 12 H 4.302555 3.475104 3.158544 4.339120 4.953198 13 C 3.500459 3.579914 3.723848 3.277156 3.064420 14 H 4.152084 3.388986 3.517020 2.901610 2.399738 15 H 4.114068 4.682446 4.756598 4.344961 4.007004 16 C 4.004883 3.277091 3.064357 3.579914 3.723908 17 H 4.778120 2.901410 2.399508 3.388928 3.517088 18 H 4.741520 4.344874 4.006894 4.682444 4.756662 19 O 4.010194 1.403965 2.064254 2.260840 3.321477 20 O 3.217801 2.260840 3.321476 1.403965 2.064255 21 C 3.406061 2.289076 3.259196 2.289076 3.259197 22 H 2.690645 2.995188 3.896429 2.995187 3.896427 23 H 4.365239 2.993887 3.899019 2.993887 3.899022 11 12 13 14 15 11 H 0.000000 12 H 5.018467 0.000000 13 C 2.192907 3.543092 0.000000 14 H 2.501090 4.206346 1.109230 0.000000 15 H 2.514977 4.205995 1.111454 1.765848 0.000000 16 C 3.543091 2.192906 1.543232 2.178890 2.174944 17 H 4.206285 2.501118 2.178892 2.279097 2.877498 18 H 4.206058 2.514947 2.174943 2.877439 2.264761 19 O 4.955019 3.582968 4.509246 4.552054 5.605077 20 O 3.583057 4.954899 4.090429 3.924565 5.111884 21 C 4.559549 4.559349 4.791874 4.836827 5.854661 22 H 4.392593 4.392269 4.809259 5.085000 5.793284 23 H 5.501991 5.501807 5.819279 5.761095 6.890588 16 17 18 19 20 16 C 0.000000 17 H 1.109230 0.000000 18 H 1.111453 1.765846 0.000000 19 O 4.090303 3.924275 5.111737 0.000000 20 O 4.509216 4.551951 5.605061 2.334107 0.000000 21 C 4.791776 4.836603 5.854563 1.458015 1.458015 22 H 4.809140 5.084756 5.793175 2.083567 2.083567 23 H 5.819184 5.760871 6.890485 2.081986 2.081986 21 22 23 21 C 0.000000 22 H 1.097563 0.000000 23 H 1.097332 1.867596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903380 0.8990034 0.8562596 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4820807151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535660610168E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-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 0.001039433 0.000000478 0.000522059 2 6 0.001246986 -0.000005627 0.000681714 3 6 0.001246919 0.000005675 0.000681698 4 6 0.001039423 -0.000000479 0.000522066 5 1 0.000091073 0.000000770 0.000046961 6 1 0.000091076 -0.000000771 0.000046965 7 6 -0.001636162 0.000000623 -0.001001657 8 1 -0.000162219 0.000001420 -0.000106007 9 6 -0.001636137 -0.000000709 -0.001001664 10 1 -0.000162211 -0.000001429 -0.000106007 11 1 0.000129990 -0.000001648 0.000075907 12 1 0.000130001 0.000001655 0.000075907 13 6 0.000929547 0.000000716 0.000446969 14 1 0.000040159 -0.000003956 0.000051825 15 1 0.000076535 0.000001710 0.000000002 16 6 0.000929592 -0.000000657 0.000447011 17 1 0.000040167 0.000003963 0.000051830 18 1 0.000076538 -0.000001707 0.000000010 19 8 -0.001582741 0.000013797 -0.000807484 20 8 -0.001582752 -0.000013837 -0.000807563 21 6 -0.000393375 0.000000009 0.000107750 22 1 0.000070567 0.000000002 -0.000052728 23 1 -0.000022408 0.000000003 0.000124434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636162 RMS 0.000576097 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004980252 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21912 # 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 0.726393 -0.730828 1.481356 2 6 0 1.403938 -1.420954 0.551777 3 6 0 1.404056 1.421034 0.551436 4 6 0 0.726441 0.731187 1.481172 5 1 0 0.141166 -1.226235 2.252915 6 1 0 0.141221 1.226827 2.252587 7 6 0 -0.975091 -0.672736 -1.281430 8 1 0 -0.483859 -1.450442 -1.822428 9 6 0 -0.975086 0.672648 -1.281449 10 1 0 -0.483842 1.450336 -1.822464 11 1 0 1.394579 2.509365 0.524834 12 1 0 1.394383 -2.509291 0.525446 13 6 0 2.233702 0.771481 -0.516355 14 1 0 1.896097 1.139049 -1.507038 15 1 0 3.279360 1.132436 -0.409066 16 6 0 2.233594 -0.771727 -0.516203 17 1 0 1.895859 -1.139444 -1.506788 18 1 0 3.279211 -1.132804 -0.408930 19 8 0 -1.848646 -1.167069 -0.299835 20 8 0 -1.848639 1.167015 -0.299870 21 6 0 -2.424599 -0.000016 0.357572 22 1 0 -2.103726 -0.000001 1.407272 23 1 0 -3.506410 -0.000016 0.174042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 H 1.087760 2.127529 3.390863 2.183949 0.000000 6 H 2.183949 3.390863 2.127529 1.087760 2.453061 7 C 3.245213 3.095200 3.661095 3.535277 3.747531 8 H 3.591315 3.033397 4.176701 4.139819 4.129086 9 C 3.535232 3.661099 3.095136 3.245103 4.164554 10 H 4.139731 4.176726 3.033220 3.591096 4.915626 11 H 3.443872 3.930422 1.088697 2.126712 4.302558 12 H 2.126712 1.088697 3.930423 3.443872 2.490168 13 C 2.918863 2.576080 1.500136 2.502713 4.004801 14 H 3.714183 3.321831 2.135167 3.234787 4.776149 15 H 3.682810 3.310623 2.126645 3.201780 4.743177 16 C 2.502713 1.500136 2.576080 2.918864 3.500407 17 H 3.234752 2.135163 3.321777 3.714122 4.149921 18 H 3.201820 2.126649 3.310680 3.682877 4.116002 19 O 3.161293 3.371795 4.242995 3.661480 3.237188 20 O 3.661334 4.242894 3.371836 3.161186 4.025380 21 C 3.424285 4.088335 4.088468 3.424353 3.417469 22 H 2.923896 3.880037 3.880249 2.924029 2.694124 23 H 4.489963 5.125745 5.125864 4.490019 4.373801 6 7 8 9 10 6 H 0.000000 7 C 4.164585 0.000000 8 H 4.915714 1.067153 0.000000 9 C 3.747355 1.345384 2.245323 0.000000 10 H 4.128765 2.245323 2.900778 1.067153 0.000000 11 H 2.490168 4.359322 4.971744 3.500214 3.187447 12 H 4.302558 3.500306 3.187705 4.359356 4.971826 13 C 3.500407 3.601036 3.745385 3.300221 3.090601 14 H 4.149949 3.402527 3.531165 2.917553 2.420848 15 H 4.115971 4.703193 4.778145 4.367238 4.032424 16 C 4.004802 3.300157 3.090539 3.601035 3.745443 17 H 4.776075 2.917355 2.420621 3.402467 3.531231 18 H 4.743260 4.367151 4.032315 4.703190 4.778207 19 O 4.025564 1.403920 2.064275 2.260803 3.321430 20 O 3.236999 2.260803 3.321429 1.403919 2.064276 21 C 3.417552 2.289094 3.259235 2.289095 3.259235 22 H 2.694337 2.992576 3.893419 2.992575 3.893417 23 H 4.373866 2.996419 3.901980 2.996419 3.901983 11 12 13 14 15 11 H 0.000000 12 H 5.018655 0.000000 13 C 2.192815 3.543059 0.000000 14 H 2.501558 4.206316 1.109296 0.000000 15 H 2.514061 4.205785 1.111396 1.766070 0.000000 16 C 3.543059 2.192815 1.543208 2.178698 2.175072 17 H 4.206254 2.501586 2.178700 2.278494 2.877587 18 H 4.205847 2.514031 2.175071 2.877528 2.265240 19 O 4.971393 3.605535 4.524425 4.560550 5.621040 20 O 3.605621 4.971274 4.107167 3.934602 5.129279 21 C 4.572864 4.572665 4.801950 4.841762 5.865606 22 H 4.394741 4.394419 4.807162 5.078310 5.793023 23 H 5.517221 5.517038 5.832730 5.771532 6.904284 16 17 18 19 20 16 C 0.000000 17 H 1.109296 0.000000 18 H 1.111395 1.766069 0.000000 19 O 4.107042 3.934312 5.129131 0.000000 20 O 4.524395 4.560446 5.621024 2.334084 0.000000 21 C 4.801853 4.841538 5.865508 1.458053 1.458054 22 H 4.807044 5.078066 5.792914 2.083586 2.083586 23 H 5.832634 5.771308 6.904181 2.082008 2.082007 21 22 23 21 C 0.000000 22 H 1.097648 0.000000 23 H 1.097268 1.867720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866356 0.8909970 0.8498291 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9504874430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539069699626E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967189 0.000000888 0.000489998 2 6 0.001099495 -0.000003905 0.000591024 3 6 0.001099415 0.000003945 0.000590997 4 6 0.000967161 -0.000000884 0.000489991 5 1 0.000085740 0.000000710 0.000044710 6 1 0.000085739 -0.000000711 0.000044711 7 6 -0.001465486 0.000000511 -0.000884963 8 1 -0.000145183 0.000001372 -0.000093456 9 6 -0.001465466 -0.000000589 -0.000884972 10 1 -0.000145176 -0.000001381 -0.000093455 11 1 0.000110756 -0.000001080 0.000063226 12 1 0.000110768 0.000001086 0.000063228 13 6 0.000843243 0.000000492 0.000402491 14 1 0.000040693 -0.000003076 0.000045137 15 1 0.000069551 0.000001393 0.000004028 16 6 0.000843263 -0.000000440 0.000402508 17 1 0.000040694 0.000003085 0.000045142 18 1 0.000069551 -0.000001392 0.000004028 19 8 -0.001435105 0.000013447 -0.000724352 20 8 -0.001435093 -0.000013484 -0.000724405 21 6 -0.000379648 0.000000008 0.000069364 22 1 0.000057087 0.000000001 -0.000051301 23 1 -0.000019188 0.000000002 0.000106320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465486 RMS 0.000518335 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005233724 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # 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 0.735316 -0.730822 1.485870 2 6 0 1.413840 -1.420966 0.557079 3 6 0 1.413957 1.421047 0.556738 4 6 0 0.735364 0.731182 1.485686 5 1 0 0.150646 -1.226158 2.257896 6 1 0 0.150701 1.226751 2.257567 7 6 0 -0.988358 -0.672735 -1.289453 8 1 0 -0.499304 -1.450373 -1.832521 9 6 0 -0.988353 0.672647 -1.289472 10 1 0 -0.499286 1.450265 -1.832557 11 1 0 1.406301 2.509433 0.531453 12 1 0 1.406107 -2.509359 0.532066 13 6 0 2.241379 0.771471 -0.512685 14 1 0 1.900530 1.138782 -1.502421 15 1 0 3.287213 1.132650 -0.408424 16 6 0 2.241272 -0.771716 -0.512534 17 1 0 1.900292 -1.139176 -1.502169 18 1 0 3.287064 -1.133018 -0.408288 19 8 0 -1.858414 -1.167055 -0.304807 20 8 0 -1.858408 1.167000 -0.304842 21 6 0 -2.428179 -0.000016 0.358075 22 1 0 -2.097119 -0.000001 1.404693 23 1 0 -3.511622 -0.000015 0.184847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842012 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087759 2.127531 3.390809 2.183892 0.000000 6 H 2.183892 3.390809 2.127531 1.087760 2.452909 7 C 3.267544 3.120911 3.682861 3.555784 3.766602 8 H 3.612999 3.061237 4.196924 4.158615 4.147797 9 C 3.555740 3.682866 3.120847 3.267434 4.181698 10 H 4.158527 4.196949 3.061060 3.612780 4.931274 11 H 3.443892 3.930490 1.088707 2.126710 4.302548 12 H 2.126710 1.088708 3.930491 3.443892 2.490236 13 C 2.918790 2.576043 1.500080 2.502637 4.004723 14 H 3.712550 3.321252 2.134610 3.233037 4.774413 15 H 3.684163 3.310993 2.126922 3.203242 4.744606 16 C 2.502637 1.500080 2.576043 2.918791 3.500359 17 H 3.233002 2.134607 3.321198 3.712489 4.148122 18 H 3.203282 2.126926 3.311050 3.684230 4.117563 19 O 3.181864 3.393371 4.260157 3.679246 3.256879 20 O 3.679101 4.260057 3.393410 3.181758 4.041180 21 C 3.437106 4.101196 4.101328 3.437173 3.429735 22 H 2.926325 3.881292 3.881502 2.926456 2.698863 23 H 4.501469 5.139829 5.139947 4.501525 4.383283 6 7 8 9 10 6 H 0.000000 7 C 4.181729 0.000000 8 H 4.931361 1.067154 0.000000 9 C 3.766426 1.345382 2.245280 0.000000 10 H 4.147477 2.245281 2.900638 1.067154 0.000000 11 H 2.490236 4.379074 4.989967 3.524758 3.215843 12 H 4.302548 3.524852 3.216102 4.379109 4.990049 13 C 3.500359 3.622196 3.766948 3.323302 3.116741 14 H 4.148151 3.416523 3.545686 2.933987 2.442362 15 H 4.117532 4.723996 4.799767 4.389569 4.057907 16 C 4.004725 3.323238 3.116680 3.622195 3.767004 17 H 4.774337 2.933788 2.442137 3.416462 3.545749 18 H 4.744688 4.389481 4.057799 4.723992 4.799828 19 O 4.041362 1.403879 2.064306 2.260768 3.321387 20 O 3.256690 2.260768 3.321386 1.403878 2.064307 21 C 3.429818 2.289100 3.259264 2.289100 3.259265 22 H 2.699075 2.990040 3.890520 2.990040 3.890517 23 H 4.383347 2.998828 3.904788 2.998829 3.904792 11 12 13 14 15 11 H 0.000000 12 H 5.018792 0.000000 13 C 2.192736 3.543026 0.000000 14 H 2.501918 4.206248 1.109356 0.000000 15 H 2.513311 4.205628 1.111345 1.766283 0.000000 16 C 3.543025 2.192736 1.543187 2.178528 2.175188 17 H 4.206185 2.501946 2.178530 2.277957 2.877676 18 H 4.205691 2.513280 2.175186 2.877617 2.265668 19 O 4.987410 3.627565 4.539758 4.569554 5.637096 20 O 3.627649 4.987292 4.124063 3.945200 5.146778 21 C 4.585916 4.585719 4.812295 4.847270 5.876747 22 H 4.397017 4.396697 4.805629 5.072409 5.793213 23 H 5.532037 5.531855 5.846261 5.782311 6.918024 16 17 18 19 20 16 C 0.000000 17 H 1.109357 0.000000 18 H 1.111345 1.766282 0.000000 19 O 4.123938 3.944911 5.146631 0.000000 20 O 4.539728 4.569448 5.637079 2.334055 0.000000 21 C 4.812198 4.847045 5.876649 1.458089 1.458089 22 H 4.805511 5.072165 5.793103 2.083599 2.083599 23 H 5.846166 5.782086 6.917921 2.082028 2.082028 21 22 23 21 C 0.000000 22 H 1.097730 0.000000 23 H 1.097204 1.867845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830307 0.8830308 0.8433865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4197146903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542129054582E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892510 0.000001038 0.000454966 2 6 0.000972473 -0.000002789 0.000515264 3 6 0.000972382 0.000002824 0.000515226 4 6 0.000892468 -0.000001033 0.000454949 5 1 0.000079812 0.000000650 0.000041923 6 1 0.000079808 -0.000000650 0.000041922 7 6 -0.001311364 0.000000401 -0.000782041 8 1 -0.000129875 0.000001321 -0.000082374 9 6 -0.001311343 -0.000000473 -0.000782047 10 1 -0.000129870 -0.000001329 -0.000082375 11 1 0.000095222 -0.000000717 0.000053261 12 1 0.000095236 0.000000723 0.000053266 13 6 0.000761162 0.000000387 0.000360309 14 1 0.000039631 -0.000002419 0.000039451 15 1 0.000062840 0.000001124 0.000006186 16 6 0.000761163 -0.000000341 0.000360308 17 1 0.000039623 0.000002429 0.000039455 18 1 0.000062838 -0.000001125 0.000006178 19 8 -0.001293369 0.000012797 -0.000645314 20 8 -0.001293343 -0.000012831 -0.000645350 21 6 -0.000365811 0.000000007 0.000036217 22 1 0.000044743 0.000000000 -0.000048899 23 1 -0.000016934 0.000000003 0.000089520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311364 RMS 0.000465293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005419685 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744477 -0.730816 1.490524 2 6 0 1.423629 -1.420972 0.562253 3 6 0 1.423745 1.421053 0.561912 4 6 0 0.744524 0.731176 1.490339 5 1 0 0.160449 -1.226080 2.263080 6 1 0 0.160503 1.226673 2.262752 7 6 0 -1.001602 -0.672736 -1.297370 8 1 0 -0.514710 -1.450304 -1.842484 9 6 0 -1.001596 0.672647 -1.297389 10 1 0 -0.514693 1.450196 -1.842520 11 1 0 1.417600 2.509484 0.537717 12 1 0 1.417408 -2.509409 0.538330 13 6 0 2.249101 0.771462 -0.509028 14 1 0 1.905284 1.138542 -1.497885 15 1 0 3.295089 1.132842 -0.407525 16 6 0 2.248993 -0.771707 -0.508876 17 1 0 1.905044 -1.138935 -1.497633 18 1 0 3.294940 -1.133211 -0.407391 19 8 0 -1.868216 -1.167039 -0.309739 20 8 0 -1.868209 1.166984 -0.309775 21 6 0 -2.432026 -0.000016 0.358314 22 1 0 -2.091259 -0.000001 1.401893 23 1 0 -3.516937 -0.000015 0.194933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087758 2.127539 3.390753 2.183833 0.000000 6 H 2.183833 3.390753 2.127539 1.087759 2.452753 7 C 3.290064 3.146395 3.704482 3.576485 3.785943 8 H 3.634853 3.088815 4.217039 4.177587 4.166746 9 C 3.576442 3.704488 3.146330 3.289953 4.199102 10 H 4.177500 4.217064 3.088637 3.634634 4.947143 11 H 3.443906 3.930537 1.088718 2.126711 4.302529 12 H 2.126712 1.088718 3.930538 3.443906 2.490310 13 C 2.918723 2.576007 1.500030 2.502567 4.004651 14 H 3.711140 3.320734 2.134116 3.231531 4.772918 15 H 3.685301 3.311314 2.127158 3.204467 4.745801 16 C 2.502568 1.500030 2.576008 2.918723 3.500317 17 H 3.231494 2.134112 3.320679 3.711077 4.146585 18 H 3.204507 2.127163 3.311372 3.685368 4.118869 19 O 3.202718 3.414835 4.277265 3.697284 3.276945 20 O 3.697141 4.277166 3.414872 3.202611 4.057314 21 C 3.450528 4.114218 4.114348 3.450594 3.442717 22 H 2.929734 3.883116 3.883325 2.929865 2.704645 23 H 4.513566 5.153954 5.154071 4.513621 4.393591 6 7 8 9 10 6 H 0.000000 7 C 4.199132 0.000000 8 H 4.947229 1.067157 0.000000 9 C 3.785766 1.345383 2.245241 0.000000 10 H 4.166426 2.245241 2.900500 1.067157 0.000000 11 H 2.490310 4.398478 5.007904 3.548816 3.243667 12 H 4.302528 3.548911 3.243926 4.398514 5.007987 13 C 3.500317 3.643385 3.788536 3.346387 3.142838 14 H 4.146615 3.430877 3.560512 2.950798 2.464181 15 H 4.118837 4.744838 4.821444 4.411932 4.083425 16 C 4.004652 3.346324 3.142779 3.643383 3.788590 17 H 4.772841 2.950599 2.463957 3.430813 3.560571 18 H 4.745884 4.411844 4.083317 4.744833 4.821502 19 O 4.057495 1.403841 2.064345 2.260736 3.321349 20 O 3.276756 2.260735 3.321348 1.403841 2.064345 21 C 3.442798 2.289095 3.259286 2.289096 3.259287 22 H 2.704854 2.987633 3.887784 2.987632 3.887782 23 H 4.393655 3.001072 3.907399 3.001073 3.907403 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192667 3.542991 0.000000 14 H 2.502197 4.206155 1.109412 0.000000 15 H 2.512686 4.205511 1.111301 1.766487 0.000000 16 C 3.542991 2.192666 1.543169 2.178376 2.175292 17 H 4.206092 2.502225 2.178378 2.277477 2.877765 18 H 4.205575 2.512655 2.175291 2.877704 2.266053 19 O 5.003158 3.649178 4.555194 4.578940 5.653206 20 O 3.649259 5.003042 4.141060 3.956218 5.164337 21 C 4.598848 4.598653 4.822905 4.853251 5.888101 22 H 4.399592 4.399275 4.804737 5.067282 5.793969 23 H 5.546598 5.546417 5.859858 5.793309 6.931813 16 17 18 19 20 16 C 0.000000 17 H 1.109413 0.000000 18 H 1.111301 1.766486 0.000000 19 O 4.140936 3.955928 5.164190 0.000000 20 O 4.555164 4.578832 5.653188 2.334023 0.000000 21 C 4.822807 4.853025 5.888003 1.458123 1.458123 22 H 4.804619 5.067036 5.793860 2.083606 2.083606 23 H 5.859762 5.793082 6.931710 2.082048 2.082048 21 22 23 21 C 0.000000 22 H 1.097807 0.000000 23 H 1.097144 1.867970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795195 0.8751116 0.8369390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8900871664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544869183438E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 0.000817393 0.000001032 0.000418407 2 6 0.000861989 -0.000002052 0.000451242 3 6 0.000861889 0.000002083 0.000451195 4 6 0.000817338 -0.000001024 0.000418379 5 1 0.000073568 0.000000589 0.000038811 6 1 0.000073560 -0.000000588 0.000038807 7 6 -0.001171804 0.000000295 -0.000690827 8 1 -0.000116091 0.000001271 -0.000072556 9 6 -0.001171782 -0.000000359 -0.000690831 10 1 -0.000116086 -0.000001279 -0.000072556 11 1 0.000082530 -0.000000498 0.000045360 12 1 0.000082547 0.000000503 0.000045367 13 6 0.000683885 0.000000357 0.000320863 14 1 0.000037532 -0.000001930 0.000034591 15 1 0.000056464 0.000000900 0.000007072 16 6 0.000683860 -0.000000317 0.000320842 17 1 0.000037516 0.000001942 0.000034595 18 1 0.000056458 -0.000000902 0.000007057 19 8 -0.001159105 0.000011910 -0.000571494 20 8 -0.001159069 -0.000011940 -0.000571517 21 6 -0.000351012 0.000000005 0.000008639 22 1 0.000033805 0.000000000 -0.000045785 23 1 -0.000015389 0.000000003 0.000074341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171804 RMS 0.000416591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005535595 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753834 -0.730810 1.495291 2 6 0 1.433344 -1.420974 0.567334 3 6 0 1.433459 1.421055 0.566991 4 6 0 0.753881 0.731170 1.495106 5 1 0 0.170516 -1.226001 2.268428 6 1 0 0.170568 1.226593 2.268099 7 6 0 -1.014830 -0.672737 -1.305198 8 1 0 -0.530095 -1.450238 -1.852335 9 6 0 -1.014824 0.672647 -1.305217 10 1 0 -0.530076 1.450129 -1.852371 11 1 0 1.428596 2.509523 0.543718 12 1 0 1.428406 -2.509447 0.544332 13 6 0 2.256850 0.771454 -0.505391 14 1 0 1.910264 1.138326 -1.493417 15 1 0 3.302980 1.133017 -0.406461 16 6 0 2.256742 -0.771698 -0.505240 17 1 0 1.910021 -1.138717 -1.493164 18 1 0 3.302830 -1.133387 -0.406329 19 8 0 -1.878023 -1.167022 -0.314615 20 8 0 -1.878016 1.166967 -0.314651 21 6 0 -2.436151 -0.000016 0.358289 22 1 0 -2.086202 -0.000001 1.398902 23 1 0 -3.522371 -0.000015 0.204248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341330 0.000000 3 C 2.440114 2.842029 0.000000 4 C 1.461980 2.440114 1.341330 0.000000 5 H 1.087757 2.127551 3.390696 2.183772 0.000000 6 H 2.183772 3.390696 2.127551 1.087757 2.452594 7 C 3.312745 3.171717 3.726013 3.597359 3.805515 8 H 3.656863 3.116207 4.237099 4.196724 4.185908 9 C 3.597317 3.726020 3.171650 3.312634 4.216732 10 H 4.196637 4.237124 3.116028 3.656644 4.963213 11 H 3.443916 3.930570 1.088727 2.126716 4.302503 12 H 2.126716 1.088728 3.930571 3.443916 2.490388 13 C 2.918661 2.575973 1.499985 2.502504 4.004583 14 H 3.709903 3.320265 2.133673 3.230211 4.771608 15 H 3.686280 3.311598 2.127365 3.205518 4.746823 16 C 2.502504 1.499985 2.575974 2.918662 3.500281 17 H 3.230174 2.133669 3.320209 3.709838 4.145248 18 H 3.205559 2.127370 3.311657 3.686349 4.119987 19 O 3.223773 3.436201 4.294332 3.715527 3.297287 20 O 3.715385 4.294234 3.436236 3.223665 4.073705 21 C 3.464511 4.127447 4.127576 3.464576 3.456354 22 H 2.934140 3.885598 3.885806 2.934269 2.711443 23 H 4.526233 5.168179 5.168295 4.526287 4.404690 6 7 8 9 10 6 H 0.000000 7 C 4.216761 0.000000 8 H 4.963298 1.067162 0.000000 9 C 3.805338 1.345384 2.245204 0.000000 10 H 4.185587 2.245205 2.900367 1.067162 0.000000 11 H 2.490388 4.417646 5.025658 3.572530 3.271078 12 H 4.302502 3.572627 3.271340 4.417684 5.025742 13 C 3.500281 3.664596 3.810149 3.369471 3.168897 14 H 4.145278 3.445512 3.575590 2.967898 2.486228 15 H 4.119955 4.765706 4.843162 4.434313 4.108958 16 C 4.004584 3.369407 3.168839 3.664593 3.810201 17 H 4.771529 2.967696 2.486004 3.445444 3.575644 18 H 4.746908 4.434224 4.108848 4.765699 4.843217 19 O 4.073884 1.403807 2.064389 2.260705 3.321315 20 O 3.297097 2.260705 3.321314 1.403807 2.064390 21 C 3.456433 2.289082 3.259303 2.289082 3.259303 22 H 2.711650 2.985392 3.885254 2.985392 3.885251 23 H 4.404753 3.003123 3.909783 3.003123 3.909786 11 12 13 14 15 11 H 0.000000 12 H 5.018970 0.000000 13 C 2.192604 3.542958 0.000000 14 H 2.502419 4.206050 1.109465 0.000000 15 H 2.512155 4.205423 1.111262 1.766680 0.000000 16 C 3.542957 2.192604 1.543153 2.178241 2.175388 17 H 4.205986 2.502448 2.178243 2.277044 2.877853 18 H 4.205488 2.512123 2.175387 2.877790 2.266404 19 O 5.018710 3.670472 4.570695 4.588608 5.669339 20 O 3.670549 5.018596 4.158115 3.967540 5.181920 21 C 4.611772 4.611579 4.833773 4.859626 5.899681 22 H 4.402596 4.402281 4.804536 5.062908 5.795372 23 H 5.561033 5.560855 5.873512 5.804431 6.945656 16 17 18 19 20 16 C 0.000000 17 H 1.109465 0.000000 18 H 1.111261 1.766679 0.000000 19 O 4.157992 3.967248 5.181773 0.000000 20 O 4.570664 4.588497 5.669320 2.333990 0.000000 21 C 4.833676 4.859397 5.899582 1.458154 1.458154 22 H 4.804418 5.062660 5.795264 2.083607 2.083607 23 H 5.873416 5.804200 6.945553 2.082068 2.082068 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097088 1.868095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760984 0.8672451 0.8304929 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3618862710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000419 0.000000 0.000241 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547317656775E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743464 0.000000944 0.000381540 2 6 0.000764781 -0.000001556 0.000396339 3 6 0.000764673 0.000001584 0.000396286 4 6 0.000743396 -0.000000935 0.000381502 5 1 0.000067231 0.000000526 0.000035540 6 1 0.000067221 -0.000000525 0.000035534 7 6 -0.001045127 0.000000196 -0.000609635 8 1 -0.000103641 0.000001227 -0.000063819 9 6 -0.001045106 -0.000000255 -0.000609637 10 1 -0.000103636 -0.000001233 -0.000063820 11 1 0.000071978 -0.000000371 0.000038984 12 1 0.000071997 0.000000376 0.000038993 13 6 0.000611801 0.000000376 0.000284434 14 1 0.000034846 -0.000001565 0.000030404 15 1 0.000050471 0.000000710 0.000007165 16 6 0.000611751 -0.000000341 0.000284393 17 1 0.000034823 0.000001579 0.000030409 18 1 0.000050462 -0.000000715 0.000007142 19 8 -0.001033438 0.000010872 -0.000503573 20 8 -0.001033393 -0.000010899 -0.000503586 21 6 -0.000334678 0.000000004 -0.000013333 22 1 0.000024421 -0.000000001 -0.000042225 23 1 -0.000014297 0.000000003 0.000060962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045127 RMS 0.000371918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005591730 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25061 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763354 -0.730804 1.500149 2 6 0 1.443015 -1.420973 0.572345 3 6 0 1.443128 1.421055 0.572002 4 6 0 0.763400 0.731164 1.499963 5 1 0 0.180797 -1.225920 2.273904 6 1 0 0.180848 1.226513 2.273574 7 6 0 -1.028049 -0.672739 -1.312948 8 1 0 -0.545468 -1.450174 -1.862092 9 6 0 -1.028044 0.672648 -1.312967 10 1 0 -0.545449 1.450064 -1.862128 11 1 0 1.439380 2.509553 0.549526 12 1 0 1.439193 -2.509477 0.550142 13 6 0 2.264615 0.771447 -0.501779 14 1 0 1.915404 1.138130 -1.489006 15 1 0 3.310877 1.133177 -0.405295 16 6 0 2.264506 -0.771691 -0.501629 17 1 0 1.915156 -1.138519 -1.488754 18 1 0 3.310726 -1.133548 -0.405168 19 8 0 -1.887814 -1.167006 -0.319425 20 8 0 -1.887807 1.166950 -0.319460 21 6 0 -2.440553 -0.000016 0.358006 22 1 0 -2.081967 -0.000001 1.395746 23 1 0 -3.527934 -0.000014 0.212775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127568 3.390638 2.183710 0.000000 6 H 2.183710 3.390638 2.127568 1.087755 2.452433 7 C 3.335567 3.196927 3.747496 3.618383 3.825288 8 H 3.679018 3.143470 4.257145 4.216015 4.205261 9 C 3.618342 3.747503 3.196859 3.335456 4.234561 10 H 4.215929 4.257171 3.143290 3.678798 4.979467 11 H 3.443923 3.930593 1.088737 2.126722 4.302473 12 H 2.126722 1.088737 3.930594 3.443923 2.490468 13 C 2.918606 2.575942 1.499945 2.502447 4.004522 14 H 3.708798 3.319839 2.133271 3.229036 4.770440 15 H 3.687142 3.311853 2.127550 3.206441 4.747721 16 C 2.502448 1.499945 2.575942 2.918606 3.500251 17 H 3.228996 2.133267 3.319780 3.708731 4.144061 18 H 3.206484 2.127554 3.311914 3.687213 4.120973 19 O 3.244967 3.457481 4.311366 3.733919 3.317827 20 O 3.733778 4.311269 3.457514 3.244858 4.090293 21 C 3.479017 4.140913 4.141040 3.479080 3.470589 22 H 2.939528 3.888786 3.888991 2.939656 2.719217 23 H 4.539442 5.182543 5.182658 4.539495 4.416536 6 7 8 9 10 6 H 0.000000 7 C 4.234587 0.000000 8 H 4.979551 1.067169 0.000000 9 C 3.825109 1.345388 2.245171 0.000000 10 H 4.204939 2.245171 2.900238 1.067169 0.000000 11 H 2.490469 4.436665 5.043309 3.596008 3.298202 12 H 4.302472 3.596108 3.298466 4.436705 5.043393 13 C 3.500251 3.685825 3.831791 3.392548 3.194922 14 H 4.144093 3.460370 3.590878 2.985221 2.508449 15 H 4.120939 4.786591 4.864912 4.456701 4.134493 16 C 4.004523 3.392484 3.194864 3.685819 3.831840 17 H 4.770358 2.985015 2.508223 3.460297 3.590926 18 H 4.747808 4.456611 4.134382 4.786582 4.864963 19 O 4.090469 1.403774 2.064437 2.260676 3.321284 20 O 3.317636 2.260676 3.321284 1.403774 2.064437 21 C 3.470665 2.289063 3.259316 2.289063 3.259316 22 H 2.719421 2.983344 3.882956 2.983343 3.882953 23 H 4.416596 3.004964 3.911922 3.004965 3.911926 11 12 13 14 15 11 H 0.000000 12 H 5.019029 0.000000 13 C 2.192548 3.542926 0.000000 14 H 2.502601 4.205941 1.109514 0.000000 15 H 2.511692 4.205352 1.111226 1.766862 0.000000 16 C 3.542925 2.192548 1.543138 2.178119 2.175476 17 H 4.205874 2.502631 2.178121 2.276649 2.877938 18 H 4.205420 2.511659 2.175475 2.877873 2.266725 19 O 5.034121 3.691525 4.586231 4.598482 5.685473 20 O 3.691597 5.034010 4.175197 3.979080 5.199502 21 C 4.624769 4.624580 4.844893 4.866332 5.911489 22 H 4.406113 4.405802 4.805051 5.059260 5.797466 23 H 5.575440 5.575264 5.887220 5.815613 6.959560 16 17 18 19 20 16 C 0.000000 17 H 1.109515 0.000000 18 H 1.111225 1.766861 0.000000 19 O 4.175073 3.978784 5.199355 0.000000 20 O 4.586198 4.598365 5.685453 2.333956 0.000000 21 C 4.844794 4.866098 5.911390 1.458183 1.458183 22 H 4.804932 5.059008 5.797358 2.083604 2.083604 23 H 5.887123 5.815378 6.959455 2.082090 2.082089 21 22 23 21 C 0.000000 22 H 1.097948 0.000000 23 H 1.097037 1.868219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727646 0.8594361 0.8240538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8353741632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000412 0.000000 0.000231 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549499649065E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671951 0.000000824 0.000345310 2 6 0.000678275 -0.000001211 0.000348526 3 6 0.000678160 0.000001237 0.000348465 4 6 0.000671871 -0.000000813 0.000345262 5 1 0.000060978 0.000000466 0.000032246 6 1 0.000060965 -0.000000465 0.000032238 7 6 -0.000929954 0.000000104 -0.000537097 8 1 -0.000092365 0.000001189 -0.000056015 9 6 -0.000929932 -0.000000158 -0.000537097 10 1 -0.000092360 -0.000001195 -0.000056015 11 1 0.000063016 -0.000000299 0.000033716 12 1 0.000063037 0.000000303 0.000033728 13 6 0.000545113 0.000000418 0.000251152 14 1 0.000031910 -0.000001288 0.000026764 15 1 0.000044895 0.000000552 0.000006820 16 6 0.000545036 -0.000000389 0.000251091 17 1 0.000031879 0.000001305 0.000026769 18 1 0.000044882 -0.000000559 0.000006789 19 8 -0.000917028 0.000009779 -0.000441848 20 8 -0.000916979 -0.000009804 -0.000441852 21 6 -0.000316536 0.000000003 -0.000029931 22 1 0.000016624 -0.000000001 -0.000038461 23 1 -0.000013438 0.000000003 0.000049441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929954 RMS 0.000331000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005606176 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773009 -0.730798 1.505079 2 6 0 1.452662 -1.420970 0.577306 3 6 0 1.452773 1.421052 0.576962 4 6 0 0.773054 0.731158 1.504892 5 1 0 0.191254 -1.225840 2.279482 6 1 0 0.191302 1.226432 2.279149 7 6 0 -1.041266 -0.672742 -1.320630 8 1 0 -0.560842 -1.450113 -1.871768 9 6 0 -1.041260 0.672650 -1.320649 10 1 0 -0.560821 1.450002 -1.871804 11 1 0 1.450015 2.509576 0.555193 12 1 0 1.449833 -2.509500 0.555811 13 6 0 2.272389 0.771441 -0.498196 14 1 0 1.920656 1.137951 -1.484645 15 1 0 3.318778 1.133325 -0.404070 16 6 0 2.272279 -0.771684 -0.498047 17 1 0 1.920402 -1.138337 -1.484392 18 1 0 3.318625 -1.133697 -0.403949 19 8 0 -1.897576 -1.166989 -0.324162 20 8 0 -1.897568 1.166934 -0.324198 21 6 0 -2.445223 -0.000016 0.357478 22 1 0 -2.078545 -0.000001 1.392453 23 1 0 -3.533631 -0.000014 0.220525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 H 1.087753 2.127587 3.390581 2.183648 0.000000 6 H 2.183648 3.390581 2.127588 1.087753 2.452272 7 C 3.358511 3.222062 3.768960 3.639542 3.845234 8 H 3.701306 3.170648 4.277209 4.235452 4.224786 9 C 3.639502 3.768968 3.221992 3.358398 4.252563 10 H 4.235366 4.277234 3.170466 3.701086 4.995890 11 H 3.443928 3.930610 1.088745 2.126729 4.302439 12 H 2.126730 1.088745 3.930610 3.443929 2.490551 13 C 2.918556 2.575912 1.499910 2.502397 4.004466 14 H 3.707798 3.319449 2.132905 3.227972 4.769380 15 H 3.687918 3.312086 2.127718 3.207271 4.748527 16 C 2.502397 1.499910 2.575913 2.918557 3.500227 17 H 3.227930 2.132900 3.319387 3.707727 4.142989 18 H 3.207315 2.127723 3.312149 3.687993 4.121861 19 O 3.266254 3.478684 4.328374 3.752421 3.338508 20 O 3.752282 4.328279 3.478714 3.266144 4.107029 21 C 3.494002 4.154629 4.154754 3.494063 3.485363 22 H 2.945864 3.892691 3.892894 2.945989 2.727909 23 H 4.553161 5.197069 5.197182 4.553213 4.429077 6 7 8 9 10 6 H 0.000000 7 C 4.252587 0.000000 8 H 4.995972 1.067178 0.000000 9 C 3.845053 1.345392 2.245141 0.000000 10 H 4.224463 2.245141 2.900115 1.067178 0.000000 11 H 2.490551 4.455596 5.060911 3.619327 3.325127 12 H 4.302439 3.619431 3.325395 4.455639 5.060998 13 C 3.500227 3.707070 3.853466 3.415619 3.220920 14 H 4.143023 3.475413 3.606352 3.002723 2.530810 15 H 4.121825 4.807488 4.886690 4.479092 4.160026 16 C 4.004467 3.415554 3.220861 3.707063 3.853512 17 H 4.769294 3.002512 2.530580 3.475331 3.606391 18 H 4.748618 4.478999 4.159912 4.807476 4.886737 19 O 4.107202 1.403743 2.064486 2.260650 3.321257 20 O 3.338313 2.260649 3.321257 1.403743 2.064486 21 C 3.485435 2.289039 3.259327 2.289039 3.259328 22 H 2.728108 2.981501 3.880901 2.981500 3.880898 23 H 4.429134 3.006594 3.913816 3.006594 3.913820 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192496 3.542895 0.000000 14 H 2.502757 4.205833 1.109562 0.000000 15 H 2.511280 4.205294 1.111193 1.767033 0.000000 16 C 3.542894 2.192496 1.543125 2.178008 2.175557 17 H 4.205763 2.502789 2.178011 2.276288 2.878020 18 H 4.205365 2.511246 2.175556 2.877952 2.267022 19 O 5.049432 3.712389 4.601783 4.608511 5.701594 20 O 3.712456 5.049324 4.192283 3.990779 5.217066 21 C 4.637890 4.637705 4.856252 4.873324 5.923523 22 H 4.410184 4.409876 4.806278 5.056307 5.800260 23 H 5.589881 5.589709 5.900981 5.826819 6.973527 16 17 18 19 20 16 C 0.000000 17 H 1.109562 0.000000 18 H 1.111192 1.767033 0.000000 19 O 4.192159 3.990478 5.216917 0.000000 20 O 4.601748 4.608386 5.701573 2.333923 0.000000 21 C 4.856153 4.873084 5.923423 1.458210 1.458211 22 H 4.806158 5.056049 5.800153 2.083598 2.083598 23 H 5.900882 5.826577 6.973422 2.082112 2.082112 21 22 23 21 C 0.000000 22 H 1.098010 0.000000 23 H 1.096991 1.868339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695153 0.8516887 0.8176269 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3108042788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551438288214E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 0.000603702 0.000000687 0.000310384 2 6 0.000600558 -0.000000963 0.000306306 3 6 0.000600436 0.000000986 0.000306238 4 6 0.000603610 -0.000000675 0.000310325 5 1 0.000054930 0.000000403 0.000029019 6 1 0.000054912 -0.000000402 0.000029009 7 6 -0.000825143 0.000000026 -0.000472115 8 1 -0.000082130 0.000001157 -0.000049022 9 6 -0.000825117 -0.000000076 -0.000472112 10 1 -0.000082126 -0.000001162 -0.000049022 11 1 0.000055246 -0.000000259 0.000029254 12 1 0.000055269 0.000000263 0.000029267 13 6 0.000483843 0.000000467 0.000221017 14 1 0.000028950 -0.000001076 0.000023566 15 1 0.000039750 0.000000416 0.000006280 16 6 0.000483738 -0.000000441 0.000220932 17 1 0.000028913 0.000001095 0.000023572 18 1 0.000039733 -0.000000426 0.000006241 19 8 -0.000810134 0.000008715 -0.000386286 20 8 -0.000810080 -0.000008738 -0.000386282 21 6 -0.000296580 0.000000002 -0.000041611 22 1 0.000010358 -0.000000001 -0.000034695 23 1 -0.000012638 0.000000002 0.000039734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825143 RMS 0.000293584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005602923 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76636 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782778 -0.730792 1.510066 2 6 0 1.462294 -1.420966 0.582226 3 6 0 1.462404 1.421049 0.581880 4 6 0 0.782820 0.731152 1.509879 5 1 0 0.201854 -1.225759 2.285137 6 1 0 0.201898 1.226352 2.284803 7 6 0 -1.054483 -0.672745 -1.328252 8 1 0 -0.576221 -1.450056 -1.881372 9 6 0 -1.054476 0.672652 -1.328271 10 1 0 -0.576200 1.449943 -1.881408 11 1 0 1.460542 2.509595 0.560749 12 1 0 1.460364 -2.509518 0.561370 13 6 0 2.280170 0.771436 -0.494639 14 1 0 1.925998 1.137787 -1.480325 15 1 0 3.326680 1.133461 -0.402807 16 6 0 2.280058 -0.771678 -0.494492 17 1 0 1.925735 -1.138169 -1.480072 18 1 0 3.326524 -1.133837 -0.402695 19 8 0 -1.907301 -1.166974 -0.328827 20 8 0 -1.907292 1.166918 -0.328863 21 6 0 -2.450146 -0.000016 0.356724 22 1 0 -2.075898 -0.000001 1.389047 23 1 0 -3.539463 -0.000013 0.227539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 2.842015 0.000000 4 C 1.461943 2.440048 1.341258 0.000000 5 H 1.087750 2.127610 3.390525 2.183586 0.000000 6 H 2.183586 3.390525 2.127610 1.087750 2.452111 7 C 3.381560 3.247142 3.790422 3.660819 3.865332 8 H 3.723718 3.197766 4.297307 4.255026 4.244469 9 C 3.660781 3.790432 3.247070 3.381446 4.270721 10 H 4.254941 4.297333 3.197582 3.723496 5.012470 11 H 3.443933 3.930621 1.088753 2.126738 4.302404 12 H 2.126738 1.088753 3.930621 3.443933 2.490634 13 C 2.918512 2.575885 1.499878 2.502353 4.004415 14 H 3.706882 3.319090 2.132568 3.226999 4.768409 15 H 3.688626 3.312299 2.127873 3.208028 4.749264 16 C 2.502353 1.499878 2.575886 2.918513 3.500208 17 H 3.226954 2.132563 3.319024 3.706807 4.142009 18 H 3.208075 2.127878 3.312367 3.688705 4.122676 19 O 3.287599 3.499815 4.345361 3.771004 3.359286 20 O 3.770867 4.345267 3.499841 3.287487 4.123882 21 C 3.509420 4.168590 4.168712 3.509479 3.500619 22 H 2.953088 3.897295 3.897496 2.953211 2.737447 23 H 4.567349 5.211764 5.211875 4.567398 4.442254 6 7 8 9 10 6 H 0.000000 7 C 4.270741 0.000000 8 H 5.012548 1.067187 0.000000 9 C 3.865147 1.345397 2.245114 0.000000 10 H 4.244142 2.245114 2.899999 1.067188 0.000000 11 H 2.490634 4.474479 5.078503 3.642537 3.351911 12 H 4.302404 3.642646 3.352183 4.474526 5.078592 13 C 3.500208 3.728335 3.875181 3.438687 3.246898 14 H 4.142046 3.490619 3.621998 3.020380 2.553292 15 H 4.122637 4.828397 4.908498 4.501485 4.185558 16 C 4.004416 3.438620 3.246839 3.728324 3.875222 17 H 4.768317 3.020160 2.553057 3.490527 3.622026 18 H 4.749360 4.501388 4.185440 4.828381 4.908540 19 O 4.124050 1.403714 2.064535 2.260625 3.321234 20 O 3.359087 2.260624 3.321233 1.403713 2.064535 21 C 3.500686 2.289014 3.259338 2.289014 3.259339 22 H 2.737641 2.979864 3.879089 2.979863 3.879086 23 H 4.442307 3.008019 3.915473 3.008019 3.915476 11 12 13 14 15 11 H 0.000000 12 H 5.019113 0.000000 13 C 2.192449 3.542865 0.000000 14 H 2.502896 4.205731 1.109607 0.000000 15 H 2.510907 4.205244 1.111161 1.767194 0.000000 16 C 3.542865 2.192448 1.543114 2.177908 2.175634 17 H 4.205655 2.502929 2.177910 2.275956 2.878099 18 H 4.205319 2.510871 2.175632 2.878027 2.267298 19 O 5.064669 3.733101 4.617341 4.618663 5.717695 20 O 3.733162 5.064564 4.209362 4.002602 5.234602 21 C 4.651156 4.650976 4.867838 4.880571 5.935771 22 H 4.414811 4.414507 4.808192 5.054011 5.803734 23 H 5.604392 5.604224 5.914795 5.838034 6.987562 16 17 18 19 20 16 C 0.000000 17 H 1.109608 0.000000 18 H 1.111161 1.767193 0.000000 19 O 4.209237 4.002294 5.234451 0.000000 20 O 4.617303 4.618529 5.717671 2.333892 0.000000 21 C 4.867736 4.880322 5.935671 1.458236 1.458237 22 H 4.808072 5.053745 5.803627 2.083589 2.083589 23 H 5.914695 5.837783 6.987455 2.082136 2.082136 21 22 23 21 C 0.000000 22 H 1.098067 0.000000 23 H 1.096950 1.868455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663482 0.8440068 0.8112171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7884229898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553154889928E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539246 0.000000554 0.000277184 2 6 0.000530251 -0.000000776 0.000268635 3 6 0.000530118 0.000000799 0.000268560 4 6 0.000539140 -0.000000541 0.000277113 5 1 0.000049163 0.000000344 0.000025920 6 1 0.000049141 -0.000000343 0.000025906 7 6 -0.000729757 -0.000000038 -0.000413805 8 1 -0.000072832 0.000001132 -0.000042746 9 6 -0.000729730 -0.000000008 -0.000413798 10 1 -0.000072827 -0.000001136 -0.000042745 11 1 0.000048394 -0.000000235 0.000025391 12 1 0.000048420 0.000000239 0.000025407 13 6 0.000427873 0.000000511 0.000193915 14 1 0.000026107 -0.000000907 0.000020734 15 1 0.000035041 0.000000301 0.000005693 16 6 0.000427735 -0.000000490 0.000193807 17 1 0.000026060 0.000000930 0.000020741 18 1 0.000035018 -0.000000315 0.000005645 19 8 -0.000712643 0.000007735 -0.000336608 20 8 -0.000712585 -0.000007758 -0.000336599 21 6 -0.000275042 0.000000001 -0.000048990 22 1 0.000005491 -0.000000002 -0.000031074 23 1 -0.000011780 0.000000002 0.000031713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729757 RMS 0.000259430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005608146 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02423 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792640 -0.730786 1.515099 2 6 0 1.471919 -1.420962 0.587111 3 6 0 1.472025 1.421045 0.586764 4 6 0 0.792680 0.731146 1.514910 5 1 0 0.212572 -1.225679 2.290853 6 1 0 0.212610 1.226272 2.290515 7 6 0 -1.067704 -0.672748 -1.335823 8 1 0 -0.591613 -1.450002 -1.890914 9 6 0 -1.067697 0.672655 -1.335841 10 1 0 -0.591590 1.449888 -1.890949 11 1 0 1.470983 2.509610 0.566213 12 1 0 1.470811 -2.509533 0.566839 13 6 0 2.287958 0.771431 -0.491105 14 1 0 1.931420 1.137637 -1.476040 15 1 0 3.334586 1.133588 -0.401512 16 6 0 2.287843 -0.771673 -0.490960 17 1 0 1.931145 -1.138013 -1.475788 18 1 0 3.334426 -1.133967 -0.401412 19 8 0 -1.916985 -1.166960 -0.333422 20 8 0 -1.916975 1.166904 -0.333458 21 6 0 -2.455301 -0.000016 0.355767 22 1 0 -2.073968 -0.000001 1.385549 23 1 0 -3.545422 -0.000013 0.233872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127634 3.390470 2.183525 0.000000 6 H 2.183525 3.390470 2.127634 1.087747 2.451951 7 C 3.404703 3.272183 3.811893 3.682203 3.885565 8 H 3.746244 3.224843 4.317453 4.274729 4.264294 9 C 3.682167 3.811905 3.272107 3.404586 4.289017 10 H 4.274645 4.317479 3.224655 3.746020 5.029195 11 H 3.443937 3.930628 1.088760 2.126747 4.302368 12 H 2.126748 1.088760 3.930628 3.443937 2.490717 13 C 2.918473 2.575861 1.499849 2.502314 4.004369 14 H 3.706041 3.318760 2.132259 3.226104 4.767514 15 H 3.689278 3.312496 2.128017 3.208725 4.749942 16 C 2.502314 1.499849 2.575861 2.918474 3.500194 17 H 3.226055 2.132253 3.318688 3.705959 4.141107 18 H 3.208776 2.128022 3.312569 3.689364 4.123430 19 O 3.308979 3.520876 4.362328 3.789647 3.380130 20 O 3.789512 4.362236 3.520898 3.308864 4.140825 21 C 3.525222 4.182781 4.182901 3.525279 3.516298 22 H 2.961126 3.902556 3.902755 2.961247 2.747749 23 H 4.581959 5.226622 5.226730 4.582006 4.456001 6 7 8 9 10 6 H 0.000000 7 C 4.289033 0.000000 8 H 5.029270 1.067198 0.000000 9 C 3.885375 1.345403 2.245091 0.000000 10 H 4.263963 2.245091 2.899890 1.067199 0.000000 11 H 2.490717 4.493337 5.096106 3.665667 3.378589 12 H 4.302368 3.665782 3.378868 4.493388 5.096198 13 C 3.500194 3.749622 3.896942 3.461756 3.272868 14 H 4.141147 3.505981 3.637814 3.038185 2.575894 15 H 4.123388 4.849324 4.930344 4.523884 4.211096 16 C 4.004370 3.461687 3.272807 3.749607 3.896978 17 H 4.767415 3.037952 2.575649 3.505874 3.637826 18 H 4.750045 4.523781 4.210971 4.849302 4.930379 19 O 4.140988 1.403684 2.064583 2.260601 3.321213 20 O 3.379925 2.260601 3.321212 1.403684 2.064583 21 C 3.516359 2.288988 3.259351 2.288989 3.259351 22 H 2.747936 2.978426 3.877510 2.978425 3.877507 23 H 4.456048 3.009253 3.916908 3.009253 3.916912 11 12 13 14 15 11 H 0.000000 12 H 5.019143 0.000000 13 C 2.192405 3.542838 0.000000 14 H 2.503021 4.205635 1.109650 0.000000 15 H 2.510567 4.205198 1.111132 1.767343 0.000000 16 C 3.542837 2.192405 1.543104 2.177816 2.175704 17 H 4.205553 2.503058 2.177819 2.275650 2.878175 18 H 4.205280 2.510528 2.175703 2.878096 2.267555 19 O 5.079847 3.753683 4.632901 4.628927 5.733773 20 O 3.753735 5.079746 4.226431 4.014536 5.252108 21 C 4.664570 4.664395 4.879634 4.888056 5.948220 22 H 4.419971 4.419672 4.810753 5.052331 5.807846 23 H 5.618983 5.618821 5.928663 5.849260 7.001662 16 17 18 19 20 16 C 0.000000 17 H 1.109651 0.000000 18 H 1.111131 1.767343 0.000000 19 O 4.226304 4.014217 5.251955 0.000000 20 O 4.632859 4.628778 5.733746 2.333864 0.000000 21 C 4.879530 4.887794 5.948118 1.458261 1.458261 22 H 4.810630 5.052054 5.807739 2.083579 2.083579 23 H 5.928560 5.848997 7.001553 2.082162 2.082161 21 22 23 21 C 0.000000 22 H 1.098119 0.000000 23 H 1.096915 1.868565 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632613 0.8363936 0.8048288 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2684650024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554669133572E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-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 0.000478847 0.000000430 0.000245944 2 6 0.000466407 -0.000000631 0.000234811 3 6 0.000466262 0.000000652 0.000234726 4 6 0.000478724 -0.000000416 0.000245860 5 1 0.000043722 0.000000289 0.000022982 6 1 0.000043697 -0.000000287 0.000022967 7 6 -0.000643025 -0.000000089 -0.000361455 8 1 -0.000064384 0.000001112 -0.000037111 9 6 -0.000642996 0.000000047 -0.000361447 10 1 -0.000064380 -0.000001117 -0.000037111 11 1 0.000042280 -0.000000217 0.000021995 12 1 0.000042308 0.000000221 0.000022013 13 6 0.000376969 0.000000544 0.000169658 14 1 0.000023449 -0.000000769 0.000018206 15 1 0.000030756 0.000000206 0.000005140 16 6 0.000376796 -0.000000528 0.000169524 17 1 0.000023392 0.000000797 0.000018216 18 1 0.000030726 -0.000000223 0.000005082 19 8 -0.000624175 0.000006877 -0.000292375 20 8 -0.000624113 -0.000006898 -0.000292360 21 6 -0.000252308 -0.000000001 -0.000052761 22 1 0.000001848 -0.000000002 -0.000027697 23 1 -0.000010802 0.000000002 0.000025193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643025 RMS 0.000228311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005647376 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28211 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802579 -0.730780 1.520165 2 6 0 1.481535 -1.420957 0.591964 3 6 0 1.481638 1.421040 0.591615 4 6 0 0.802616 0.731141 1.519973 5 1 0 0.223382 -1.225600 2.296612 6 1 0 0.223414 1.226194 2.296269 7 6 0 -1.080931 -0.672751 -1.343347 8 1 0 -0.607022 -1.449951 -1.900400 9 6 0 -1.080924 0.672657 -1.343365 10 1 0 -0.606998 1.449836 -1.900435 11 1 0 1.481349 2.509623 0.571596 12 1 0 1.481185 -2.509545 0.572227 13 6 0 2.295758 0.771427 -0.487589 14 1 0 1.936927 1.137499 -1.471787 15 1 0 3.342500 1.133704 -0.400179 16 6 0 2.295639 -0.771668 -0.487447 17 1 0 1.936634 -1.137869 -1.471536 18 1 0 3.342334 -1.134090 -0.400096 19 8 0 -1.926627 -1.166948 -0.337952 20 8 0 -1.926616 1.166891 -0.337987 21 6 0 -2.460661 -0.000016 0.354631 22 1 0 -2.072685 -0.000002 1.381979 23 1 0 -3.551498 -0.000012 0.239596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 H 1.087744 2.127660 3.390417 2.183464 0.000000 6 H 2.183464 3.390417 2.127660 1.087744 2.451794 7 C 3.427926 3.297192 3.833380 3.703683 3.905915 8 H 3.768878 3.251890 4.337653 4.294554 4.284252 9 C 3.703650 3.833394 3.297112 3.427806 4.307439 10 H 4.294472 4.337681 3.251698 3.768651 5.046057 11 H 3.443940 3.930632 1.088767 2.126757 4.302331 12 H 2.126757 1.088767 3.930633 3.443940 2.490801 13 C 2.918439 2.575838 1.499824 2.502279 4.004327 14 H 3.705265 3.318456 2.131974 3.225278 4.766688 15 H 3.689880 3.312677 2.128150 3.209369 4.750568 16 C 2.502280 1.499824 2.575838 2.918439 3.500184 17 H 3.225224 2.131968 3.318377 3.705174 4.140274 18 H 3.209426 2.128156 3.312758 3.689975 4.124132 19 O 3.330376 3.541868 4.379275 3.808332 3.401015 20 O 3.808200 4.379185 3.541885 3.330256 4.157839 21 C 3.541359 4.197179 4.197295 3.541412 3.532342 22 H 2.969895 3.908416 3.908612 2.970012 2.758726 23 H 4.596940 5.241628 5.241733 4.596984 4.470246 6 7 8 9 10 6 H 0.000000 7 C 4.307448 0.000000 8 H 5.046128 1.067211 0.000000 9 C 3.905718 1.345409 2.245070 0.000000 10 H 4.283914 2.245070 2.899787 1.067211 0.000000 11 H 2.490800 4.512182 5.113735 3.688734 3.405184 12 H 4.302331 3.688858 3.405470 4.512239 5.113830 13 C 3.500184 3.770942 3.918761 3.484837 3.298843 14 H 4.140319 3.521502 3.653804 3.056140 2.598624 15 H 4.124085 4.870276 4.952238 4.546299 4.236654 16 C 4.004328 3.484763 3.298779 3.770921 3.918790 17 H 4.766578 3.055890 2.598366 3.521375 3.653797 18 H 4.750682 4.546189 4.236519 4.870246 4.952263 19 O 4.157995 1.403656 2.064629 2.260579 3.321194 20 O 3.400801 2.260579 3.321194 1.403655 2.064629 21 C 3.532394 2.288964 3.259364 2.288964 3.259365 22 H 2.758904 2.977174 3.876149 2.977173 3.876146 23 H 4.470284 3.010313 3.918143 3.010313 3.918146 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192364 3.542812 0.000000 14 H 2.503136 4.205547 1.109691 0.000000 15 H 2.510255 4.205155 1.111104 1.767482 0.000000 16 C 3.542811 2.192364 1.543095 2.177733 2.175770 17 H 4.205456 2.503176 2.177735 2.275368 2.878247 18 H 4.205245 2.510212 2.175769 2.878161 2.267794 19 O 5.094973 3.774145 4.648465 4.639300 5.749832 20 O 3.774188 5.094878 4.243491 4.026578 5.269587 21 C 4.678120 4.677952 4.891624 4.895766 5.960850 22 H 4.425618 4.425324 4.813905 5.051225 5.812538 23 H 5.633652 5.633497 5.942585 5.860509 7.015826 16 17 18 19 20 16 C 0.000000 17 H 1.109692 0.000000 18 H 1.111103 1.767482 0.000000 19 O 4.243362 4.026244 5.269430 0.000000 20 O 4.648418 4.639133 5.749801 2.333839 0.000000 21 C 4.891516 4.895487 5.960746 1.458285 1.458285 22 H 4.813779 5.050932 5.812433 2.083568 2.083568 23 H 5.942478 5.860228 7.015715 2.082188 2.082188 21 22 23 21 C 0.000000 22 H 1.098166 0.000000 23 H 1.096885 1.868669 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602529 0.8288518 0.7984662 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7511496811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000383 0.000000 0.000196 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.555999210234E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422608 0.000000321 0.000216782 2 6 0.000408370 -0.000000514 0.000204350 3 6 0.000408212 0.000000535 0.000204255 4 6 0.000422465 -0.000000305 0.000216684 5 1 0.000038620 0.000000241 0.000020215 6 1 0.000038589 -0.000000238 0.000020195 7 6 -0.000564269 -0.000000112 -0.000314506 8 1 -0.000056725 0.000001099 -0.000032055 9 6 -0.000564238 0.000000071 -0.000314495 10 1 -0.000056719 -0.000001103 -0.000032053 11 1 0.000036777 -0.000000199 0.000018976 12 1 0.000036808 0.000000204 0.000018996 13 6 0.000330838 0.000000562 0.000148028 14 1 0.000021003 -0.000000649 0.000015941 15 1 0.000026884 0.000000123 0.000004650 16 6 0.000330620 -0.000000551 0.000147862 17 1 0.000020933 0.000000683 0.000015953 18 1 0.000026846 -0.000000143 0.000004579 19 8 -0.000544193 0.000006149 -0.000253043 20 8 -0.000544125 -0.000006171 -0.000253021 21 6 -0.000228847 -0.000000002 -0.000053645 22 1 -0.000000768 -0.000000002 -0.000024611 23 1 -0.000009691 0.000000002 0.000019964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564269 RMS 0.000200011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005744825 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53999 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812579 -0.730775 1.525253 2 6 0 1.491141 -1.420952 0.596785 3 6 0 1.491240 1.421035 0.596433 4 6 0 0.812613 0.731136 1.525059 5 1 0 0.234263 -1.225523 2.302398 6 1 0 0.234285 1.226117 2.302048 7 6 0 -1.094171 -0.672755 -1.350832 8 1 0 -0.622458 -1.449904 -1.909841 9 6 0 -1.094162 0.672660 -1.350850 10 1 0 -0.622431 1.449788 -1.909875 11 1 0 1.491642 2.509633 0.576899 12 1 0 1.491488 -2.509554 0.577537 13 6 0 2.303576 0.771423 -0.484084 14 1 0 1.942530 1.137374 -1.467561 15 1 0 3.350426 1.133811 -0.398795 16 6 0 2.303450 -0.771664 -0.483947 17 1 0 1.942212 -1.137734 -1.467311 18 1 0 3.350253 -1.134205 -0.398735 19 8 0 -1.936228 -1.166937 -0.342419 20 8 0 -1.936216 1.166880 -0.342454 21 6 0 -2.466200 -0.000016 0.353342 22 1 0 -2.071970 -0.000002 1.378352 23 1 0 -3.557674 -0.000011 0.244787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 H 1.087741 2.127687 3.390366 2.183405 0.000000 6 H 2.183405 3.390366 2.127687 1.087741 2.451640 7 C 3.451221 3.322175 3.854886 3.725249 3.926369 8 H 3.791616 3.278919 4.357915 4.314499 4.304332 9 C 3.725220 3.854904 3.322090 3.451096 4.325972 10 H 4.314419 4.357944 3.278721 3.791383 5.063048 11 H 3.443943 3.930635 1.088773 2.126767 4.302294 12 H 2.126768 1.088773 3.930635 3.443943 2.490883 13 C 2.918408 2.575817 1.499801 2.502249 4.004289 14 H 3.704553 3.318178 2.131713 3.224519 4.765927 15 H 3.690435 3.312843 2.128274 3.209963 4.751145 16 C 2.502250 1.499801 2.575817 2.918409 3.500178 17 H 3.224457 2.131705 3.318089 3.704449 4.139505 18 H 3.210027 2.128281 3.312935 3.690541 4.124785 19 O 3.351772 3.562791 4.396201 3.827046 3.421918 20 O 3.826918 4.396114 3.562802 3.351647 4.174903 21 C 3.557777 4.211754 4.211866 3.557825 3.548688 22 H 2.979301 3.914805 3.914998 2.979413 2.770284 23 H 4.612237 5.256758 5.256859 4.612275 4.484911 6 7 8 9 10 6 H 0.000000 7 C 4.325973 0.000000 8 H 5.063112 1.067223 0.000000 9 C 3.926162 1.345415 2.245052 0.000000 10 H 4.303984 2.245052 2.899692 1.067224 0.000000 11 H 2.490883 4.531023 5.131396 3.711747 3.431708 12 H 4.302294 3.711882 3.432007 4.531087 5.131497 13 C 3.500177 3.792306 3.940654 3.507943 3.324842 14 H 4.139557 3.537195 3.669984 3.074262 2.621502 15 H 4.124731 4.891268 4.974199 4.568746 4.262253 16 C 4.004290 3.507863 3.324774 3.792277 3.940673 17 H 4.765802 3.073987 2.621224 3.537041 3.669949 18 H 4.751273 4.568624 4.262105 4.891228 4.974212 19 O 4.175050 1.403628 2.064672 2.260558 3.321179 20 O 3.421691 2.260558 3.321178 1.403627 2.064673 21 C 3.548729 2.288941 3.259380 2.288941 3.259381 22 H 2.770450 2.976093 3.874985 2.976092 3.874982 23 H 4.484938 3.011218 3.919198 3.011218 3.919201 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192326 3.542787 0.000000 14 H 2.503241 4.205467 1.109731 0.000000 15 H 2.509969 4.205114 1.111078 1.767610 0.000000 16 C 3.542786 2.192326 1.543087 2.177656 2.175832 17 H 4.205364 2.503287 2.177659 2.275108 2.878317 18 H 4.205217 2.509920 2.175830 2.878219 2.268015 19 O 5.110049 3.794492 4.664037 4.649791 5.765876 20 O 3.794523 5.109961 4.260549 4.038739 5.287046 21 C 4.691783 4.691625 4.903791 4.903698 5.973643 22 H 4.431695 4.431409 4.817589 5.050649 5.817746 23 H 5.648381 5.648236 5.956561 5.871800 7.030050 16 17 18 19 20 16 C 0.000000 17 H 1.109732 0.000000 18 H 1.111077 1.767610 0.000000 19 O 4.260415 4.038382 5.286882 0.000000 20 O 4.663983 4.649597 5.765840 2.333818 0.000000 21 C 4.903678 4.903394 5.973536 1.458308 1.458308 22 H 4.817460 5.050335 5.817641 2.083559 2.083559 23 H 5.956449 5.871494 7.029934 2.082215 2.082214 21 22 23 21 C 0.000000 22 H 1.098209 0.000000 23 H 1.096859 1.868766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573214 0.8213840 0.7921328 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2366765650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557161954330E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370473 0.000000224 0.000189687 2 6 0.000355648 -0.000000420 0.000176921 3 6 0.000355471 0.000000441 0.000176814 4 6 0.000370305 -0.000000208 0.000189566 5 1 0.000033876 0.000000193 0.000017643 6 1 0.000033838 -0.000000190 0.000017620 7 6 -0.000492958 -0.000000141 -0.000272409 8 1 -0.000049795 0.000001093 -0.000027527 9 6 -0.000492928 0.000000101 -0.000272398 10 1 -0.000049789 -0.000001096 -0.000027526 11 1 0.000031839 -0.000000182 0.000016297 12 1 0.000031876 0.000000188 0.000016321 13 6 0.000289159 0.000000565 0.000128776 14 1 0.000018771 -0.000000549 0.000013901 15 1 0.000023396 0.000000058 0.000004234 16 6 0.000288887 -0.000000558 0.000128568 17 1 0.000018686 0.000000589 0.000013917 18 1 0.000023346 -0.000000084 0.000004149 19 8 -0.000472012 0.000005559 -0.000218127 20 8 -0.000471936 -0.000005581 -0.000218097 21 6 -0.000205155 -0.000000003 -0.000052305 22 1 -0.000002549 -0.000000002 -0.000021841 23 1 -0.000008449 0.000000002 0.000015816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492958 RMS 0.000174323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005927533 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79787 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822624 -0.730770 1.530353 2 6 0 1.500735 -1.420946 0.601572 3 6 0 1.500828 1.421031 0.601217 4 6 0 0.822652 0.731131 1.530156 5 1 0 0.245190 -1.225448 2.308194 6 1 0 0.245199 1.226042 2.307834 7 6 0 -1.107429 -0.672759 -1.358285 8 1 0 -0.637931 -1.449862 -1.919247 9 6 0 -1.107420 0.672663 -1.358303 10 1 0 -0.637903 1.449743 -1.919280 11 1 0 1.501863 2.509641 0.582125 12 1 0 1.501722 -2.509562 0.582772 13 6 0 2.311420 0.771420 -0.480581 14 1 0 1.948248 1.137261 -1.463358 15 1 0 3.358375 1.133907 -0.397340 16 6 0 2.311286 -0.771660 -0.480451 17 1 0 1.947895 -1.137607 -1.463109 18 1 0 3.358190 -1.134313 -0.397313 19 8 0 -1.945788 -1.166928 -0.346829 20 8 0 -1.945774 1.166871 -0.346863 21 6 0 -2.471886 -0.000016 0.351927 22 1 0 -2.071741 -0.000003 1.374683 23 1 0 -3.563934 -0.000011 0.249526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439980 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087737 2.127715 3.390317 2.183348 0.000000 6 H 2.183348 3.390316 2.127715 1.087738 2.451490 7 C 3.474580 3.347140 3.876418 3.746894 3.946912 8 H 3.814454 3.305943 4.378248 4.334560 4.324526 9 C 3.746869 3.876439 3.347048 3.474448 4.344603 10 H 4.334483 4.378279 3.305737 3.814214 5.080161 11 H 3.443946 3.930635 1.088778 2.126778 4.302258 12 H 2.126778 1.088778 3.930636 3.443946 2.490964 13 C 2.918381 2.575798 1.499780 2.502222 4.004255 14 H 3.703901 3.317926 2.131474 3.223823 4.765229 15 H 3.690942 3.312994 2.128388 3.210508 4.751673 16 C 2.502223 1.499780 2.575798 2.918381 3.500173 17 H 3.223751 2.131465 3.317821 3.703780 4.138798 18 H 3.210583 2.128396 3.313101 3.691066 4.125390 19 O 3.373151 3.583644 4.413103 3.845771 3.442812 20 O 3.845648 4.413020 3.583646 3.373018 4.191996 21 C 3.574421 4.226474 4.226580 3.574463 3.565272 22 H 2.989248 3.921653 3.921841 2.989355 2.782324 23 H 4.627787 5.271988 5.272083 4.627820 4.499915 6 7 8 9 10 6 H 0.000000 7 C 4.344592 0.000000 8 H 5.080216 1.067237 0.000000 9 C 3.946691 1.345422 2.245036 0.000000 10 H 4.324165 2.245036 2.899605 1.067237 0.000000 11 H 2.490964 4.549865 5.149101 3.734716 3.458180 12 H 4.302258 3.734865 3.458494 4.549939 5.149209 13 C 3.500173 3.813732 3.962642 3.531093 3.350893 14 H 4.138859 3.553080 3.686375 3.092571 2.644558 15 H 4.125327 4.912318 4.996252 4.591244 4.287924 16 C 4.004255 3.531004 3.350817 3.813691 3.962648 17 H 4.765084 3.092261 2.644251 3.552888 3.686303 18 H 4.751822 4.591106 4.287755 4.912264 4.996248 19 O 4.192131 1.403600 2.064713 2.260539 3.321165 20 O 3.442568 2.260539 3.321164 1.403599 2.064713 21 C 3.565297 2.288920 3.259398 2.288920 3.259399 22 H 2.782475 2.975166 3.874000 2.975165 3.873997 23 H 4.499925 3.011986 3.920093 3.011987 3.920097 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192291 3.542764 0.000000 14 H 2.503336 4.205396 1.109768 0.000000 15 H 2.509708 4.205074 1.111054 1.767729 0.000000 16 C 3.542763 2.192291 1.543080 2.177587 2.175889 17 H 4.205276 2.503390 2.177590 2.274868 2.878384 18 H 4.205194 2.509651 2.175886 2.878270 2.268221 19 O 5.125076 3.814727 4.679626 4.660412 5.781915 20 O 3.814741 5.124998 4.277612 4.051031 5.304492 21 C 4.705534 4.705388 4.916117 4.911848 5.986579 22 H 4.438142 4.437865 4.821743 5.050561 5.823399 23 H 5.663150 5.663017 5.970590 5.883155 7.044329 16 17 18 19 20 16 C 0.000000 17 H 1.109769 0.000000 18 H 1.111053 1.767728 0.000000 19 O 4.277472 4.050643 5.304318 0.000000 20 O 4.679563 4.660181 5.781871 2.333799 0.000000 21 C 4.915997 4.911511 5.986467 1.458329 1.458329 22 H 4.821607 5.050216 5.823296 2.083550 2.083550 23 H 5.970470 5.882814 7.044206 2.082242 2.082242 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096838 1.868855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544655 0.8139921 0.7858319 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7252295350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558172962146E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322368 0.000000139 0.000164651 2 6 0.000307866 -0.000000344 0.000152263 3 6 0.000307656 0.000000365 0.000152137 4 6 0.000322167 -0.000000119 0.000164506 5 1 0.000029478 0.000000150 0.000015258 6 1 0.000029432 -0.000000146 0.000015231 7 6 -0.000428558 -0.000000163 -0.000234756 8 1 -0.000043548 0.000001095 -0.000023480 9 6 -0.000428520 0.000000124 -0.000234738 10 1 -0.000043541 -0.000001097 -0.000023478 11 1 0.000027402 -0.000000166 0.000013916 12 1 0.000027445 0.000000172 0.000013944 13 6 0.000251602 0.000000549 0.000111670 14 1 0.000016739 -0.000000459 0.000012064 15 1 0.000020268 0.000000007 0.000003886 16 6 0.000251259 -0.000000550 0.000111412 17 1 0.000016635 0.000000510 0.000012086 18 1 0.000020204 -0.000000039 0.000003779 19 8 -0.000406993 0.000005097 -0.000187108 20 8 -0.000406911 -0.000005121 -0.000187073 21 6 -0.000181671 -0.000000004 -0.000049344 22 1 -0.000003671 -0.000000003 -0.000019381 23 1 -0.000007108 0.000000002 0.000012552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428558 RMS 0.000151058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006219538 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05575 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832696 -0.730765 1.535452 2 6 0 1.510313 -1.420941 0.606326 3 6 0 1.510400 1.421026 0.605965 4 6 0 0.832716 0.731127 1.535249 5 1 0 0.256136 -1.225374 2.313980 6 1 0 0.256126 1.225970 2.313606 7 6 0 -1.120717 -0.672763 -1.365718 8 1 0 -0.653461 -1.449822 -1.928635 9 6 0 -1.120705 0.672666 -1.365735 10 1 0 -0.653429 1.449703 -1.928666 11 1 0 1.512010 2.509647 0.587274 12 1 0 1.511888 -2.509568 0.587934 13 6 0 2.319303 0.771417 -0.477071 14 1 0 1.954105 1.137161 -1.459173 15 1 0 3.366357 1.133993 -0.395791 16 6 0 2.319155 -0.771657 -0.476951 17 1 0 1.953701 -1.137488 -1.458927 18 1 0 3.366155 -1.134417 -0.395812 19 8 0 -1.955306 -1.166920 -0.351181 20 8 0 -1.955291 1.166862 -0.351214 21 6 0 -2.477687 -0.000016 0.350414 22 1 0 -2.071913 -0.000004 1.370987 23 1 0 -3.570252 -0.000009 0.253892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439966 2.841966 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127742 3.390270 2.183292 0.000000 6 H 2.183292 3.390269 2.127743 1.087734 2.451344 7 C 3.497995 3.372098 3.897982 3.768609 3.967528 8 H 3.837396 3.332984 4.398666 4.354740 4.344828 9 C 3.768591 3.898009 3.371996 3.497854 4.363319 10 H 4.354667 4.398700 3.332767 3.837146 5.097391 11 H 3.443948 3.930635 1.088783 2.126789 4.302223 12 H 2.126789 1.088784 3.930635 3.443949 2.491044 13 C 2.918356 2.575781 1.499761 2.502198 4.004223 14 H 3.703308 3.317698 2.131256 3.223188 4.764594 15 H 3.691404 3.313129 2.128493 3.211005 4.752152 16 C 2.502199 1.499761 2.575781 2.918357 3.500172 17 H 3.223101 2.131245 3.317572 3.703163 4.138149 18 H 3.211095 2.128503 3.313257 3.691553 4.125950 19 O 3.394492 3.604423 4.429979 3.864489 3.463666 20 O 3.864371 4.429900 3.604414 3.394347 4.209093 21 C 3.591232 4.241305 4.241404 3.591264 3.582023 22 H 2.999635 3.928882 3.929065 2.999735 2.794742 23 H 4.643528 5.287287 5.287374 4.643551 4.515167 6 7 8 9 10 6 H 0.000000 7 C 4.363291 0.000000 8 H 5.097433 1.067251 0.000000 9 C 3.967287 1.345429 2.245023 0.000000 10 H 4.344448 2.245023 2.899525 1.067251 0.000000 11 H 2.491043 4.568716 5.166863 3.757651 3.484619 12 H 4.302223 3.757820 3.484956 4.568805 5.166982 13 C 3.500171 3.835243 3.984755 3.554312 3.377031 14 H 4.138223 3.569186 3.703009 3.111100 2.667835 15 H 4.125874 4.933453 5.018432 4.613821 4.313706 16 C 4.004224 3.554210 3.376943 3.835185 3.984743 17 H 4.764420 3.110739 2.667485 3.568937 3.702882 18 H 4.752332 4.613660 4.313507 4.933378 5.018403 19 O 4.209210 1.403572 2.064750 2.260521 3.321153 20 O 3.463398 2.260520 3.321152 1.403572 2.064751 21 C 3.582024 2.288901 3.259418 2.288901 3.259419 22 H 2.794872 2.974379 3.873175 2.974378 3.873171 23 H 4.515154 3.012633 3.920848 3.012634 3.920852 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192258 3.542742 0.000000 14 H 2.503421 4.205334 1.109803 0.000000 15 H 2.509471 4.205034 1.111031 1.767837 0.000000 16 C 3.542741 2.192258 1.543074 2.177523 2.175941 17 H 4.205190 2.503486 2.177527 2.274648 2.878451 18 H 4.205178 2.509403 2.175938 2.878313 2.268410 19 O 5.140052 3.834850 4.695241 4.671181 5.797956 20 O 3.834841 5.139987 4.294691 4.063475 5.321936 21 C 4.719343 4.719213 4.928586 4.920220 5.999638 22 H 4.444892 4.444627 4.826302 5.050918 5.829429 23 H 5.677932 5.677818 5.984669 5.894597 7.058654 16 17 18 19 20 16 C 0.000000 17 H 1.109804 0.000000 18 H 1.111030 1.767837 0.000000 19 O 4.294540 4.063041 5.321748 0.000000 20 O 4.695163 4.670896 5.797901 2.333782 0.000000 21 C 4.928454 4.919833 5.999518 1.458350 1.458350 22 H 4.826158 5.050529 5.829327 2.083543 2.083544 23 H 5.984538 5.894206 7.058523 2.082269 2.082269 21 22 23 21 C 0.000000 22 H 1.098281 0.000000 23 H 1.096820 1.868936 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516842 0.8066779 0.7795667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2169808064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000368 0.000000 0.000179 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559046697185E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278174 0.000000075 0.000141635 2 6 0.000264683 -0.000000286 0.000130156 3 6 0.000264437 0.000000309 0.000130009 4 6 0.000277922 -0.000000053 0.000141452 5 1 0.000025418 0.000000112 0.000013061 6 1 0.000025361 -0.000000106 0.000013027 7 6 -0.000370585 -0.000000182 -0.000201149 8 1 -0.000037942 0.000001108 -0.000019866 9 6 -0.000370542 0.000000142 -0.000201125 10 1 -0.000037933 -0.000001109 -0.000019864 11 1 0.000023422 -0.000000147 0.000011803 12 1 0.000023475 0.000000155 0.000011837 13 6 0.000217849 0.000000520 0.000096502 14 1 0.000014896 -0.000000378 0.000010405 15 1 0.000017479 -0.000000033 0.000003594 16 6 0.000217410 -0.000000529 0.000096173 17 1 0.000014763 0.000000443 0.000010436 18 1 0.000017393 -0.000000007 0.000003459 19 8 -0.000348513 0.000004749 -0.000159557 20 8 -0.000348415 -0.000004775 -0.000159511 21 6 -0.000158769 -0.000000006 -0.000045261 22 1 -0.000004286 -0.000000003 -0.000017219 23 1 -0.000005697 0.000000002 0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370585 RMS 0.000130040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006654696 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31363 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842773 -0.730760 1.540536 2 6 0 1.519874 -1.420935 0.611045 3 6 0 1.519950 1.421021 0.610676 4 6 0 0.842783 0.731124 1.540324 5 1 0 0.267071 -1.225304 2.319735 6 1 0 0.267033 1.225900 2.319340 7 6 0 -1.134046 -0.672767 -1.373141 8 1 0 -0.669072 -1.449787 -1.938026 9 6 0 -1.134033 0.672669 -1.373157 10 1 0 -0.669034 1.449665 -1.938054 11 1 0 1.522082 2.509653 0.592345 12 1 0 1.521986 -2.509572 0.593025 13 6 0 2.327239 0.771415 -0.473542 14 1 0 1.960131 1.137074 -1.455001 15 1 0 3.374386 1.134067 -0.394118 16 6 0 2.327071 -0.771654 -0.473436 17 1 0 1.959650 -1.137372 -1.454758 18 1 0 3.374158 -1.134518 -0.394211 19 8 0 -1.964781 -1.166914 -0.355478 20 8 0 -1.964762 1.166855 -0.355509 21 6 0 -2.483568 -0.000016 0.348832 22 1 0 -2.072399 -0.000006 1.367275 23 1 0 -3.576604 -0.000008 0.257970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341179 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341179 0.000000 5 H 1.087730 2.127770 3.390225 2.183239 0.000000 6 H 2.183239 3.390224 2.127770 1.087731 2.451204 7 C 3.521462 3.397064 3.919589 3.790389 3.988203 8 H 3.860449 3.360071 4.419190 4.375042 4.365235 9 C 3.790380 3.919625 3.396948 3.521306 4.382105 10 H 4.374975 4.419228 3.359836 3.860183 5.114735 11 H 3.443951 3.930633 1.088788 2.126800 4.302189 12 H 2.126800 1.088788 3.930634 3.443951 2.491121 13 C 2.918335 2.575765 1.499744 2.502177 4.004194 14 H 3.702774 3.317496 2.131058 3.222613 4.764022 15 H 3.691819 3.313247 2.128588 3.211456 4.752582 16 C 2.502178 1.499744 2.575765 2.918335 3.500171 17 H 3.222504 2.131045 3.317338 3.702592 4.137554 18 H 3.211569 2.128601 3.313407 3.692006 4.126467 19 O 3.415766 3.625122 4.446821 3.883172 3.484442 20 O 3.883064 4.446749 3.625098 3.415605 4.226161 21 C 3.608142 4.256209 4.256298 3.608162 3.598861 22 H 3.010357 3.936413 3.936589 3.010445 2.807428 23 H 4.659385 5.302620 5.302696 4.659395 4.530569 6 7 8 9 10 6 H 0.000000 7 C 4.382052 0.000000 8 H 5.114759 1.067265 0.000000 9 C 3.987930 1.345436 2.245013 0.000000 10 H 4.364825 2.245013 2.899452 1.067266 0.000000 11 H 2.491120 4.587587 5.184698 3.780564 3.511052 12 H 4.302189 3.780763 3.511423 4.587697 5.184833 13 C 3.500171 3.856868 4.007035 3.577633 3.403303 14 H 4.137647 3.585549 3.719929 3.129892 2.691387 15 H 4.126371 4.954705 5.040784 4.636513 4.339653 16 C 4.004195 3.577510 3.403198 3.856787 4.006995 17 H 4.763804 3.129453 2.690972 3.585217 3.719721 18 H 4.752806 4.636315 4.339408 4.954598 5.040720 19 O 4.226251 1.403545 2.064785 2.260504 3.321143 20 O 3.484137 2.260503 3.321142 1.403545 2.064786 21 C 3.598830 2.288885 3.259440 2.288885 3.259441 22 H 2.807528 2.973718 3.872493 2.973717 3.872490 23 H 4.530523 3.013174 3.921479 3.013174 3.921483 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192228 3.542721 0.000000 14 H 2.503495 4.205283 1.109836 0.000000 15 H 2.509258 4.204990 1.111010 1.767936 0.000000 16 C 3.542721 2.192227 1.543069 2.177465 2.175990 17 H 4.205103 2.503577 2.177470 2.274446 2.878519 18 H 4.205171 2.509173 2.175986 2.878346 2.268586 19 O 5.154971 3.854858 4.710891 4.682120 5.814010 20 O 3.854818 5.154925 4.311795 4.076096 5.339389 21 C 4.733178 4.733072 4.941181 4.928818 6.012799 22 H 4.451875 4.451628 4.831201 5.051682 5.835760 23 H 5.692697 5.692608 5.998796 5.906154 7.073020 16 17 18 19 20 16 C 0.000000 17 H 1.109838 0.000000 18 H 1.111008 1.767936 0.000000 19 O 4.311628 4.075592 5.339178 0.000000 20 O 4.710791 4.681754 5.813939 2.333768 0.000000 21 C 4.941032 4.928357 6.012667 1.458370 1.458370 22 H 4.831044 5.051227 5.835660 2.083539 2.083539 23 H 5.998647 5.905687 7.072873 2.082297 2.082296 21 22 23 21 C 0.000000 22 H 1.098311 0.000000 23 H 1.096806 1.869008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489764 0.7994432 0.7733400 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7121014276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559796583183E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237750 0.000000026 0.000120584 2 6 0.000225800 -0.000000244 0.000110406 3 6 0.000225485 0.000000271 0.000110219 4 6 0.000237432 0.000000001 0.000120352 5 1 0.000021690 0.000000078 0.000011050 6 1 0.000021614 -0.000000070 0.000011007 7 6 -0.000318591 -0.000000197 -0.000171225 8 1 -0.000032936 0.000001134 -0.000016644 9 6 -0.000318536 0.000000154 -0.000171192 10 1 -0.000032924 -0.000001135 -0.000016640 11 1 0.000019864 -0.000000128 0.000009932 12 1 0.000019929 0.000000139 0.000009976 13 6 0.000187605 0.000000474 0.000083079 14 1 0.000013225 -0.000000302 0.000008908 15 1 0.000015002 -0.000000064 0.000003351 16 6 0.000187023 -0.000000496 0.000082646 17 1 0.000013052 0.000000387 0.000008951 18 1 0.000014886 0.000000012 0.000003175 19 8 -0.000295998 0.000004507 -0.000135110 20 8 -0.000295885 -0.000004537 -0.000135051 21 6 -0.000136729 -0.000000008 -0.000040460 22 1 -0.000004519 -0.000000005 -0.000015343 23 1 -0.000004239 0.000000002 0.000008027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318591 RMS 0.000111109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007280487 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57151 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852834 -0.730756 1.545587 2 6 0 1.529414 -1.420930 0.615728 3 6 0 1.529475 1.421017 0.615347 4 6 0 0.852827 0.731121 1.545363 5 1 0 0.277958 -1.225236 2.325432 6 1 0 0.277876 1.225834 2.325004 7 6 0 -1.147436 -0.672772 -1.380571 8 1 0 -0.684795 -1.449756 -1.947445 9 6 0 -1.147421 0.672671 -1.380586 10 1 0 -0.684751 1.449631 -1.947469 11 1 0 1.532075 2.509657 0.597337 12 1 0 1.532019 -2.509575 0.598046 13 6 0 2.335245 0.771413 -0.469979 14 1 0 1.966368 1.137003 -1.450834 15 1 0 3.382481 1.134126 -0.392282 16 6 0 2.335046 -0.771651 -0.469897 17 1 0 1.965766 -1.137257 -1.450597 18 1 0 3.382211 -1.134621 -0.392487 19 8 0 -1.974206 -1.166909 -0.359716 20 8 0 -1.974184 1.166848 -0.359745 21 6 0 -2.489487 -0.000016 0.347212 22 1 0 -2.073101 -0.000008 1.363562 23 1 0 -3.582954 -0.000006 0.261848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127798 3.390182 2.183188 0.000000 6 H 2.183189 3.390182 2.127798 1.087727 2.451070 7 C 3.544975 3.422057 3.941256 3.812225 4.008918 8 H 3.883625 3.387242 4.439846 4.395476 4.385748 9 C 3.812232 3.941304 3.421920 3.544796 4.400945 10 H 4.395418 4.439890 3.386981 3.883334 5.132193 11 H 3.443954 3.930631 1.088792 2.126811 4.302156 12 H 2.126811 1.088792 3.930631 3.443955 2.491196 13 C 2.918315 2.575751 1.499728 2.502158 4.004168 14 H 3.702300 3.317323 2.130879 3.222098 4.763516 15 H 3.692185 3.313344 2.128674 3.211858 4.752958 16 C 2.502159 1.499728 2.575751 2.918316 3.500172 17 H 3.221953 2.130862 3.317114 3.702060 4.137007 18 H 3.212007 2.128691 3.313555 3.692430 4.126945 19 O 3.436941 3.645733 4.463618 3.901789 3.505091 20 O 3.901694 4.463556 3.645686 3.436754 4.243157 21 C 3.625078 4.271143 4.271216 3.625078 3.615698 22 H 3.021295 3.944159 3.944324 3.021366 2.820258 23 H 4.675275 5.317947 5.318007 4.675266 4.546011 6 7 8 9 10 6 H 0.000000 7 C 4.400853 0.000000 8 H 5.132187 1.067280 0.000000 9 C 4.008598 1.345443 2.245005 0.000000 10 H 4.385290 2.245005 2.899387 1.067280 0.000000 11 H 2.491195 4.606491 5.202632 3.803471 3.537515 12 H 4.302156 3.803716 3.537939 4.606634 5.202791 13 C 3.500172 3.878650 4.029534 3.601099 3.429772 14 H 4.137131 3.602222 3.737193 3.149003 2.715293 15 H 4.126818 4.976118 5.063370 4.659366 4.365836 16 C 4.004169 3.600943 3.429638 3.878530 4.029453 17 H 4.763228 3.148441 2.714773 3.601760 3.736859 18 H 4.753252 4.659111 4.365518 4.975963 5.063250 19 O 4.243208 1.403519 2.064817 2.260487 3.321135 20 O 3.504729 2.260487 3.321134 1.403519 2.064818 21 C 3.615614 2.288872 3.259465 2.288872 3.259466 22 H 2.820311 2.973169 3.871942 2.973168 3.871938 23 H 4.545911 3.013619 3.921999 3.013620 3.922004 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 C 2.192199 3.542702 0.000000 14 H 2.503556 4.205248 1.109867 0.000000 15 H 2.509070 4.204940 1.110990 1.768026 0.000000 16 C 3.542701 2.192199 1.543064 2.177412 2.176035 17 H 4.205009 2.503664 2.177418 2.274261 2.878592 18 H 4.205177 2.508957 2.176030 2.878365 2.268747 19 O 5.169825 3.874749 4.726587 4.693259 5.830087 20 O 3.874660 5.169808 4.328937 4.088926 5.356863 21 C 4.746998 4.746927 4.953882 4.937655 6.026038 22 H 4.459016 4.458793 4.836371 5.052815 5.842313 23 H 5.707407 5.707357 6.012965 5.917859 7.087414 16 17 18 19 20 16 C 0.000000 17 H 1.109869 0.000000 18 H 1.110988 1.768027 0.000000 19 O 4.328744 4.088311 5.356615 0.000000 20 O 4.726454 4.692768 5.829991 2.333757 0.000000 21 C 4.953706 4.937076 6.025888 1.458389 1.458389 22 H 4.836193 5.052255 5.842216 2.083536 2.083537 23 H 6.012787 5.917272 7.087244 2.082324 2.082323 21 22 23 21 C 0.000000 22 H 1.098337 0.000000 23 H 1.096794 1.869072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463413 0.7922900 0.7671550 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2107784416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560435086877E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200967 -0.000000003 0.000101455 2 6 0.000190914 -0.000000219 0.000092831 3 6 0.000190501 0.000000252 0.000092587 4 6 0.000200536 0.000000035 0.000101137 5 1 0.000018281 0.000000048 0.000009224 6 1 0.000018180 -0.000000037 0.000009167 7 6 -0.000272146 -0.000000216 -0.000144643 8 1 -0.000028492 0.000001180 -0.000013767 9 6 -0.000272082 0.000000168 -0.000144601 10 1 -0.000028479 -0.000001178 -0.000013763 11 1 0.000016689 -0.000000108 0.000008282 12 1 0.000016777 0.000000122 0.000008341 13 6 0.000160594 0.000000413 0.000071236 14 1 0.000011718 -0.000000227 0.000007553 15 1 0.000012819 -0.000000087 0.000003154 16 6 0.000159795 -0.000000454 0.000070644 17 1 0.000011485 0.000000343 0.000007618 18 1 0.000012654 0.000000017 0.000002914 19 8 -0.000248942 0.000004373 -0.000113472 20 8 -0.000248796 -0.000004408 -0.000113395 21 6 -0.000115757 -0.000000014 -0.000035267 22 1 -0.000004474 -0.000000006 -0.000013745 23 1 -0.000002746 0.000000003 0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272146 RMS 0.000094115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008172876 at pt 191 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82939 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862849 -0.730751 1.550587 2 6 0 1.538930 -1.420924 0.620374 3 6 0 1.538966 1.421013 0.619974 4 6 0 0.862813 0.731119 1.550343 5 1 0 0.288756 -1.225171 2.331041 6 1 0 0.288600 1.225772 2.330560 7 6 0 -1.160912 -0.672777 -1.388028 8 1 0 -0.700678 -1.449728 -1.956931 9 6 0 -1.160892 0.672673 -1.388040 10 1 0 -0.700622 1.449600 -1.956948 11 1 0 1.541981 2.509661 0.602244 12 1 0 1.541990 -2.509577 0.603003 13 6 0 2.343348 0.771412 -0.466363 14 1 0 1.972872 1.136955 -1.446665 15 1 0 3.390665 1.134164 -0.390227 16 6 0 2.343096 -0.771648 -0.466319 17 1 0 1.972070 -1.137135 -1.446439 18 1 0 3.390326 -1.134731 -0.390620 19 8 0 -1.983574 -1.166905 -0.363891 20 8 0 -1.983544 1.166843 -0.363916 21 6 0 -2.495396 -0.000017 0.345591 22 1 0 -2.073911 -0.000012 1.359863 23 1 0 -3.589262 -0.000004 0.265626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087723 2.127825 3.390142 2.183140 0.000000 6 H 2.183141 3.390142 2.127825 1.087724 2.450943 7 C 3.568533 3.447107 3.963000 3.834111 4.029659 8 H 3.906946 3.414553 4.460673 4.416058 4.406372 9 C 3.834144 3.963069 3.446936 3.568318 4.419825 10 H 4.416013 4.460727 3.414249 3.906614 5.149769 11 H 3.443958 3.930628 1.088796 2.126822 4.302125 12 H 2.126822 1.088796 3.930628 3.443958 2.491268 13 C 2.918297 2.575737 1.499714 2.502141 4.004143 14 H 3.701892 3.317183 2.130719 3.221644 4.763083 15 H 3.692496 3.313414 2.128751 3.212210 4.753273 16 C 2.502142 1.499714 2.575737 2.918299 3.500174 17 H 3.221442 2.130695 3.316891 3.701557 4.136503 18 H 3.212418 2.128775 3.313708 3.692838 4.127391 19 O 3.457973 3.666243 4.480356 3.920293 3.525554 20 O 3.920222 4.480311 3.666159 3.457744 4.260032 21 C 3.641949 4.286055 4.286104 3.641916 3.632425 22 H 3.032312 3.952019 3.952168 3.032357 2.833090 23 H 4.691099 5.333218 5.333252 4.691057 4.561360 6 7 8 9 10 6 H 0.000000 7 C 4.419669 0.000000 8 H 5.149714 1.067295 0.000000 9 C 4.029259 1.345450 2.244999 0.000000 10 H 4.405835 2.244999 2.899328 1.067295 0.000000 11 H 2.491267 4.625443 5.220695 3.826392 3.564051 12 H 4.302125 3.826711 3.564562 4.625640 5.220895 13 C 3.500173 3.900639 4.052326 3.624767 3.456521 14 H 4.136677 3.619278 3.754886 3.168513 2.739654 15 H 4.127213 4.997749 5.086270 4.682444 4.392351 16 C 4.004144 3.624554 3.456338 3.900457 4.052177 17 H 4.762680 3.167747 2.738960 3.618600 3.754345 18 H 4.753683 4.682093 4.391909 4.997514 5.086060 19 O 4.260017 1.403493 2.064846 2.260472 3.321128 20 O 3.525098 2.260472 3.321127 1.403493 2.064847 21 C 3.632257 2.288862 3.259491 2.288862 3.259492 22 H 2.833066 2.972724 3.871507 2.972722 3.871502 23 H 4.561173 3.013981 3.922420 3.013982 3.922426 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192172 3.542684 0.000000 14 H 2.503601 4.205235 1.109895 0.000000 15 H 2.508909 4.204873 1.110972 1.768108 0.000000 16 C 3.542682 2.192172 1.543060 2.177364 2.176077 17 H 4.204902 2.503753 2.177372 2.274091 2.878679 18 H 4.205205 2.508752 2.176070 2.878362 2.268895 19 O 5.184601 3.894516 4.742344 4.704640 5.846200 20 O 3.894349 5.184630 4.346132 4.102008 5.374374 21 C 4.760753 4.760740 4.966670 4.946747 6.039330 22 H 4.466220 4.466039 4.841733 5.054280 5.848997 23 H 5.722009 5.722022 6.027168 5.929752 7.101822 16 17 18 19 20 16 C 0.000000 17 H 1.109899 0.000000 18 H 1.110969 1.768109 0.000000 19 O 4.345893 4.101209 5.374063 0.000000 20 O 4.742156 4.703941 5.846062 2.333747 0.000000 21 C 4.966449 4.945975 6.039148 1.458408 1.458408 22 H 4.841519 5.053548 5.848903 2.083537 2.083537 23 H 6.026944 5.928967 7.101614 2.082351 2.082350 21 22 23 21 C 0.000000 22 H 1.098360 0.000000 23 H 1.096786 1.869129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437781 0.7852209 0.7610155 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7132416169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000361 0.000000 0.000169 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560973794145E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-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 0.000167684 -0.000000015 0.000084193 2 6 0.000159768 -0.000000212 0.000077275 3 6 0.000159182 0.000000253 0.000076934 4 6 0.000167074 0.000000059 0.000083741 5 1 0.000015188 0.000000023 0.000007582 6 1 0.000015041 -0.000000006 0.000007502 7 6 -0.000230872 -0.000000238 -0.000121097 8 1 -0.000024579 0.000001251 -0.000011191 9 6 -0.000230781 0.000000181 -0.000121034 10 1 -0.000024563 -0.000001245 -0.000011188 11 1 0.000013862 -0.000000086 0.000006828 12 1 0.000013985 0.000000107 0.000006911 13 6 0.000136575 0.000000335 0.000060839 14 1 0.000010370 -0.000000146 0.000006321 15 1 0.000010914 -0.000000107 0.000003003 16 6 0.000135421 -0.000000406 0.000059986 17 1 0.000010037 0.000000315 0.000006422 18 1 0.000010669 0.000000008 0.000002659 19 8 -0.000206874 0.000004346 -0.000094399 20 8 -0.000206681 -0.000004394 -0.000094288 21 6 -0.000095977 -0.000000017 -0.000029933 22 1 -0.000004233 -0.000000008 -0.000012432 23 1 -0.000001212 0.000000002 0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230872 RMS 0.000078921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009463014 at pt 192 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08727 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872785 -0.730746 1.555515 2 6 0 1.548419 -1.420918 0.624984 3 6 0 1.548411 1.421010 0.624551 4 6 0 0.872700 0.731118 1.555234 5 1 0 0.299415 -1.225108 2.336532 6 1 0 0.299130 1.225715 2.335955 7 6 0 -1.174505 -0.672782 -1.395540 8 1 0 -0.716781 -1.449704 -1.966532 9 6 0 -1.174479 0.672675 -1.395547 10 1 0 -0.716707 1.449572 -1.966536 11 1 0 1.551783 2.509664 0.607058 12 1 0 1.551907 -2.509578 0.607903 13 6 0 2.351581 0.771411 -0.462666 14 1 0 1.979733 1.136944 -1.442482 15 1 0 3.398976 1.134167 -0.387868 16 6 0 2.351233 -0.771645 -0.462691 17 1 0 1.978572 -1.136991 -1.442275 18 1 0 3.398512 -1.134864 -0.388597 19 8 0 -1.992869 -1.166902 -0.367995 20 8 0 -1.992829 1.166838 -0.368013 21 6 0 -2.501230 -0.000018 0.344014 22 1 0 -2.074692 -0.000019 1.356193 23 1 0 -3.595470 0.000001 0.269424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439921 1.341159 0.000000 5 H 1.087720 2.127851 3.390105 2.183095 0.000000 6 H 2.183096 3.390105 2.127850 1.087720 2.450824 7 C 3.592142 3.472253 3.984848 3.856041 4.050416 8 H 3.930450 3.442080 4.481720 4.436808 4.427128 9 C 3.856118 3.984953 3.472021 3.591860 4.438734 10 H 4.436791 4.481794 3.441701 3.930045 5.167477 11 H 3.443961 3.930624 1.088800 2.126833 4.302096 12 H 2.126833 1.088800 3.930625 3.443961 2.491337 13 C 2.918282 2.575724 1.499700 2.502125 4.004121 14 H 3.701566 3.317093 2.130577 3.221260 4.762742 15 H 3.692734 3.313441 2.128817 3.212501 4.753506 16 C 2.502127 1.499701 2.575724 2.918283 3.500177 17 H 3.220954 2.130541 3.316651 3.701059 4.136027 18 H 3.212815 2.128854 3.313885 3.693250 4.127817 19 O 3.478806 3.686631 4.497010 3.938625 3.545761 20 O 3.938594 4.496994 3.686484 3.478503 4.276722 21 C 3.658644 4.300879 4.300886 3.658554 3.648916 22 H 3.043240 3.959868 3.959987 3.043238 2.845751 23 H 4.706731 5.348367 5.348355 4.706631 4.576457 6 7 8 9 10 6 H 0.000000 7 C 4.438462 0.000000 8 H 5.167334 1.067310 0.000000 9 C 4.049874 1.345457 2.244995 0.000000 10 H 4.426451 2.244995 2.899276 1.067311 0.000000 11 H 2.491335 4.644460 5.238926 3.849345 3.590714 12 H 4.302096 3.849796 3.591378 4.644752 5.239200 13 C 3.500175 3.922911 4.075514 3.648713 3.483664 14 H 4.136290 3.636830 3.773137 3.188542 2.764625 15 H 4.127546 5.019681 5.109601 4.705834 4.419334 16 C 4.004122 3.648398 3.483391 3.922617 4.075243 17 H 4.762134 3.187408 2.763614 3.635766 3.772225 18 H 4.754123 4.705310 4.418670 5.019302 5.109230 19 O 4.276589 1.403468 2.064872 2.260458 3.321123 20 O 3.545135 2.260457 3.321122 1.403467 2.064874 21 C 3.648598 2.288855 3.259520 2.288855 3.259521 22 H 2.845591 2.972369 3.871177 2.972368 3.871171 23 H 4.576115 3.014268 3.922753 3.014269 3.922761 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192147 3.542666 0.000000 14 H 2.503621 4.205263 1.109922 0.000000 15 H 2.508783 4.204771 1.110956 1.768182 0.000000 16 C 3.542665 2.192146 1.543056 2.177318 2.176117 17 H 4.204760 2.503851 2.177330 2.273935 2.878798 18 H 4.205273 2.508546 2.176106 2.878319 2.269031 19 O 5.199271 3.914153 4.758178 4.716332 5.862363 20 O 3.913849 5.199384 4.363395 4.115413 5.391940 21 C 4.774370 4.774458 4.979519 4.956136 6.052640 22 H 4.473369 4.473259 4.847189 5.056049 5.855695 23 H 5.736429 5.736553 6.041394 5.941898 7.116223 16 17 18 19 20 16 C 0.000000 17 H 1.109927 0.000000 18 H 1.110951 1.768184 0.000000 19 O 4.363074 4.114281 5.391515 0.000000 20 O 4.757893 4.715261 5.862151 2.333740 0.000000 21 C 4.979214 4.955013 6.052400 1.458426 1.458426 22 H 4.846912 5.055005 5.855607 2.083539 2.083540 23 H 6.041085 5.940758 7.115947 2.082378 2.082377 21 22 23 21 C 0.000000 22 H 1.098381 0.000000 23 H 1.096779 1.869179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412852 0.7782399 0.7549266 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2198091374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000360 0.000000 0.000167 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561423484133E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137794 -0.000000006 0.000068773 2 6 0.000132118 -0.000000220 0.000063605 3 6 0.000131222 0.000000279 0.000063086 4 6 0.000136858 0.000000067 0.000068080 5 1 0.000012408 0.000000003 0.000006127 6 1 0.000012179 0.000000023 0.000006004 7 6 -0.000194409 -0.000000269 -0.000100286 8 1 -0.000021178 0.000001358 -0.000008871 9 6 -0.000194289 0.000000196 -0.000100192 10 1 -0.000021151 -0.000001345 -0.000008866 11 1 0.000011347 -0.000000063 0.000005550 12 1 0.000011535 0.000000095 0.000005676 13 6 0.000115364 0.000000235 0.000051800 14 1 0.000009190 -0.000000049 0.000005199 15 1 0.000009278 -0.000000132 0.000002914 16 6 0.000113570 -0.000000358 0.000050475 17 1 0.000008673 0.000000313 0.000005362 18 1 0.000008891 -0.000000019 0.000002381 19 8 -0.000169374 0.000004451 -0.000077694 20 8 -0.000169098 -0.000004518 -0.000077540 21 6 -0.000077447 -0.000000032 -0.000024666 22 1 -0.000003872 -0.000000012 -0.000011423 23 1 0.000000390 0.000000004 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194409 RMS 0.000065403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011379382 at pt 288 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34515 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882603 -0.730740 1.560349 2 6 0 1.557879 -1.420911 0.629564 3 6 0 1.557786 1.421008 0.629065 4 6 0 0.882420 0.731119 1.559994 5 1 0 0.309891 -1.225048 2.341877 6 1 0 0.309349 1.225664 2.341110 7 6 0 -1.188263 -0.672789 -1.403147 8 1 0 -0.733194 -1.449685 -1.976321 9 6 0 -1.188223 0.672675 -1.403145 10 1 0 -0.733085 1.449545 -1.976302 11 1 0 1.561441 2.509667 0.611753 12 1 0 1.561790 -2.509578 0.612769 13 6 0 2.359996 0.771410 -0.458843 14 1 0 1.987107 1.137003 -1.438269 15 1 0 3.407471 1.134100 -0.385053 16 6 0 2.359459 -0.771642 -0.459007 17 1 0 1.985233 -1.136788 -1.438099 18 1 0 3.406759 -1.135056 -0.386447 19 8 0 -2.002068 -1.166902 -0.372018 20 8 0 -2.002009 1.166832 -0.372023 21 6 0 -2.506902 -0.000021 0.342537 22 1 0 -2.075265 -0.000031 1.352572 23 1 0 -3.601496 0.000008 0.273397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127875 3.390071 2.183053 0.000000 6 H 2.183054 3.390070 2.127874 1.087716 2.450713 7 C 3.615819 3.497555 4.006826 3.878001 4.071199 8 H 3.954202 3.469940 4.503055 4.457762 4.448070 9 C 3.878168 4.007004 3.497205 3.615408 4.457678 10 H 4.457800 4.503173 3.469415 3.953654 5.185356 11 H 3.443965 3.930620 1.088803 2.126844 4.302070 12 H 2.126844 1.088804 3.930621 3.443965 2.491402 13 C 2.918267 2.575712 1.499687 2.502111 4.004100 14 H 3.701365 3.317091 2.130457 3.220971 4.762546 15 H 3.692855 3.313384 2.128870 3.212707 4.753602 16 C 2.502114 1.499688 2.575712 2.918270 3.500180 17 H 3.220459 2.130396 3.316353 3.700518 4.135551 18 H 3.213231 2.128931 3.314126 3.693715 4.128250 19 O 3.499372 3.706873 4.513536 3.956694 3.565637 20 O 3.956744 4.513579 3.706606 3.498924 4.293161 21 C 3.675018 4.315525 4.315450 3.674816 3.665021 22 H 3.053864 3.967540 3.967603 3.053769 2.858035 23 H 4.722010 5.363302 5.363201 4.721796 4.591113 6 7 8 9 10 6 H 0.000000 7 C 4.457176 0.000000 8 H 5.185036 1.067326 0.000000 9 C 4.070376 1.345464 2.244994 0.000000 10 H 4.447115 2.244993 2.899230 1.067327 0.000000 11 H 2.491399 4.663552 5.257371 3.872338 3.617559 12 H 4.302070 3.873048 3.618524 4.664034 5.257793 13 C 3.500176 3.945575 4.099248 3.673053 3.511367 14 H 4.135993 3.655072 3.792162 3.209292 2.790449 15 H 4.127797 5.042036 5.133535 4.729675 4.446996 16 C 4.004102 3.672533 3.510910 3.945060 4.098741 17 H 4.761532 3.207428 2.788805 3.653246 3.790518 18 H 4.754631 4.728805 4.445886 5.041372 5.132846 19 O 4.292794 1.403443 2.064896 2.260444 3.321120 20 O 3.564678 2.260443 3.321118 1.403442 2.064898 21 C 3.664406 2.288850 3.259550 2.288851 3.259552 22 H 2.857607 2.972097 3.870940 2.972095 3.870932 23 H 4.590466 3.014490 3.923009 3.014491 3.923020 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192123 3.542650 0.000000 14 H 2.503595 4.205378 1.109945 0.000000 15 H 2.508712 4.204590 1.110942 1.768249 0.000000 16 C 3.542648 2.192122 1.543053 2.177275 2.176155 17 H 4.204537 2.503980 2.177295 2.273792 2.878993 18 H 4.205427 2.508317 2.176137 2.878193 2.269157 19 O 5.213785 3.933658 4.774117 4.728465 5.878596 20 O 3.933090 5.214065 4.380752 4.129264 5.409595 21 C 4.787737 4.788022 4.992396 4.965905 6.065923 22 H 4.480293 4.480324 4.852616 5.058113 5.862251 23 H 5.750547 5.750888 6.055628 5.954414 7.130591 16 17 18 19 20 16 C 0.000000 17 H 1.109954 0.000000 18 H 1.110933 1.768251 0.000000 19 O 4.380264 4.127469 5.408940 0.000000 20 O 4.773641 4.726657 5.878237 2.333734 0.000000 21 C 4.991928 4.964089 6.065568 1.458443 1.458444 22 H 4.852213 5.056452 5.862172 2.083544 2.083546 23 H 6.055150 5.952568 7.130176 2.082404 2.082404 21 22 23 21 C 0.000000 22 H 1.098400 0.000000 23 H 1.096775 1.869224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388595 0.7713534 0.7488962 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7309737332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_finalfinal_ircPM6_reversedorder_3.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 -0.000001 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561794209896E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111247 0.000000030 0.000055219 2 6 0.000107796 -0.000000235 0.000051729 3 6 0.000106284 0.000000326 0.000050856 4 6 0.000109654 0.000000067 0.000054034 5 1 0.000009953 -0.000000008 0.000004866 6 1 0.000009566 0.000000053 0.000004657 7 6 -0.000162489 -0.000000317 -0.000081937 8 1 -0.000018277 0.000001522 -0.000006745 9 6 -0.000162301 0.000000211 -0.000081782 10 1 -0.000018238 -0.000001493 -0.000006747 11 1 0.000009096 -0.000000034 0.000004415 12 1 0.000009415 0.000000089 0.000004628 13 6 0.000096894 0.000000103 0.000044120 14 1 0.000008219 0.000000086 0.000004168 15 1 0.000007916 -0.000000181 0.000002932 16 6 0.000093822 -0.000000326 0.000041858 17 1 0.000007338 0.000000362 0.000004450 18 1 0.000007251 -0.000000076 0.000002023 19 8 -0.000136043 0.000004717 -0.000063234 20 8 -0.000135605 -0.000004829 -0.000062979 21 6 -0.000060164 -0.000000051 -0.000019645 22 1 -0.000003459 -0.000000017 -0.000010773 23 1 0.000002122 0.000000002 0.000003888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162489 RMS 0.000053452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014349114 at pt 385 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60303 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001297 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60303 2 -0.04999 -11.34515 3 -0.04994 -11.08727 4 -0.04989 -10.82939 5 -0.04983 -10.57151 6 -0.04975 -10.31363 7 -0.04966 -10.05575 8 -0.04956 -9.79787 9 -0.04945 -9.53999 10 -0.04931 -9.28211 11 -0.04916 -9.02423 12 -0.04899 -8.76636 13 -0.04880 -8.50848 14 -0.04858 -8.25061 15 -0.04833 -7.99273 16 -0.04806 -7.73486 17 -0.04775 -7.47699 18 -0.04741 -7.21912 19 -0.04703 -6.96126 20 -0.04661 -6.70341 21 -0.04614 -6.44556 22 -0.04562 -6.18772 23 -0.04504 -5.92989 24 -0.04440 -5.67206 25 -0.04368 -5.41423 26 -0.04288 -5.15641 27 -0.04198 -4.89858 28 -0.04097 -4.64075 29 -0.03985 -4.38291 30 -0.03860 -4.12507 31 -0.03720 -3.86722 32 -0.03564 -3.60937 33 -0.03392 -3.35152 34 -0.03200 -3.09367 35 -0.02990 -2.83582 36 -0.02759 -2.57797 37 -0.02507 -2.32012 38 -0.02233 -2.06229 39 -0.01939 -1.80446 40 -0.01626 -1.54665 41 -0.01297 -1.28884 42 -0.00961 -1.03105 43 -0.00629 -0.77328 44 -0.00327 -0.51551 45 -0.00095 -0.25776 46 0.00000 0.00000 47 -0.00122 0.25787 48 -0.00506 0.51569 49 -0.01119 0.77352 50 -0.01891 1.03134 51 -0.02760 1.28916 52 -0.03683 1.54698 53 -0.04629 1.80481 54 -0.05572 2.06265 55 -0.06493 2.32048 56 -0.07371 2.57832 57 -0.08186 2.83616 58 -0.08916 3.09398 59 -0.09540 3.35176 60 -0.10037 3.60942 61 -0.10390 3.86661 62 -0.10601 4.12182 63 -0.10712 4.37499 64 -0.10767 4.63003 65 -0.10785 4.87029 66 -0.10790 5.12135 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 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 0.882603 -0.730740 1.560349 2 6 0 1.557879 -1.420911 0.629564 3 6 0 1.557786 1.421008 0.629065 4 6 0 0.882420 0.731119 1.559994 5 1 0 0.309891 -1.225048 2.341877 6 1 0 0.309349 1.225664 2.341110 7 6 0 -1.188263 -0.672789 -1.403147 8 1 0 -0.733194 -1.449685 -1.976321 9 6 0 -1.188223 0.672675 -1.403145 10 1 0 -0.733085 1.449545 -1.976302 11 1 0 1.561441 2.509667 0.611753 12 1 0 1.561790 -2.509578 0.612769 13 6 0 2.359996 0.771410 -0.458843 14 1 0 1.987107 1.137003 -1.438269 15 1 0 3.407471 1.134100 -0.385053 16 6 0 2.359459 -0.771642 -0.459007 17 1 0 1.985233 -1.136788 -1.438099 18 1 0 3.406759 -1.135056 -0.386447 19 8 0 -2.002068 -1.166902 -0.372018 20 8 0 -2.002009 1.166832 -0.372023 21 6 0 -2.506902 -0.000021 0.342537 22 1 0 -2.075265 -0.000031 1.352572 23 1 0 -3.601496 0.000008 0.273397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127875 3.390071 2.183053 0.000000 6 H 2.183054 3.390070 2.127874 1.087716 2.450713 7 C 3.615819 3.497555 4.006826 3.878001 4.071199 8 H 3.954202 3.469940 4.503055 4.457762 4.448070 9 C 3.878168 4.007004 3.497205 3.615408 4.457678 10 H 4.457800 4.503173 3.469415 3.953654 5.185356 11 H 3.443965 3.930620 1.088803 2.126844 4.302070 12 H 2.126844 1.088804 3.930621 3.443965 2.491402 13 C 2.918267 2.575712 1.499687 2.502111 4.004100 14 H 3.701365 3.317091 2.130457 3.220971 4.762546 15 H 3.692855 3.313384 2.128870 3.212707 4.753602 16 C 2.502114 1.499688 2.575712 2.918270 3.500180 17 H 3.220459 2.130396 3.316353 3.700518 4.135551 18 H 3.213231 2.128931 3.314126 3.693715 4.128250 19 O 3.499372 3.706873 4.513536 3.956694 3.565637 20 O 3.956744 4.513579 3.706606 3.498924 4.293161 21 C 3.675018 4.315525 4.315450 3.674816 3.665021 22 H 3.053864 3.967540 3.967603 3.053769 2.858035 23 H 4.722010 5.363302 5.363201 4.721796 4.591113 6 7 8 9 10 6 H 0.000000 7 C 4.457176 0.000000 8 H 5.185036 1.067326 0.000000 9 C 4.070376 1.345464 2.244994 0.000000 10 H 4.447115 2.244993 2.899230 1.067327 0.000000 11 H 2.491399 4.663552 5.257371 3.872338 3.617559 12 H 4.302070 3.873048 3.618524 4.664034 5.257793 13 C 3.500176 3.945575 4.099248 3.673053 3.511367 14 H 4.135993 3.655072 3.792162 3.209292 2.790449 15 H 4.127797 5.042036 5.133535 4.729675 4.446996 16 C 4.004102 3.672533 3.510910 3.945060 4.098741 17 H 4.761532 3.207428 2.788805 3.653246 3.790518 18 H 4.754631 4.728805 4.445886 5.041372 5.132846 19 O 4.292794 1.403443 2.064896 2.260444 3.321120 20 O 3.564678 2.260443 3.321118 1.403442 2.064898 21 C 3.664406 2.288850 3.259550 2.288851 3.259552 22 H 2.857607 2.972097 3.870940 2.972095 3.870932 23 H 4.590466 3.014490 3.923009 3.014491 3.923020 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192123 3.542650 0.000000 14 H 2.503595 4.205378 1.109945 0.000000 15 H 2.508712 4.204590 1.110942 1.768249 0.000000 16 C 3.542648 2.192122 1.543053 2.177275 2.176155 17 H 4.204537 2.503980 2.177295 2.273792 2.878993 18 H 4.205427 2.508317 2.176137 2.878193 2.269157 19 O 5.213785 3.933658 4.774117 4.728465 5.878596 20 O 3.933090 5.214065 4.380752 4.129264 5.409595 21 C 4.787737 4.788022 4.992396 4.965905 6.065923 22 H 4.480293 4.480324 4.852616 5.058113 5.862251 23 H 5.750547 5.750888 6.055628 5.954414 7.130591 16 17 18 19 20 16 C 0.000000 17 H 1.109954 0.000000 18 H 1.110933 1.768251 0.000000 19 O 4.380264 4.127469 5.408940 0.000000 20 O 4.773641 4.726657 5.878237 2.333734 0.000000 21 C 4.991928 4.964089 6.065568 1.458443 1.458444 22 H 4.852213 5.056452 5.862172 2.083544 2.083546 23 H 6.055150 5.952568 7.130176 2.082404 2.082404 21 22 23 21 C 0.000000 22 H 1.098400 0.000000 23 H 1.096775 1.869224 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388595 0.7713534 0.7488962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163054 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859978 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.021492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.814850 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814847 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866068 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866069 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866647 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861617 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254874 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866638 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861635 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396646 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396648 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869915 Mulliken charges: 1 1 C -0.163054 2 C -0.127552 3 C -0.127565 4 C -0.163040 5 H 0.140021 6 H 0.140022 7 C -0.021492 8 H 0.185150 9 C -0.021470 10 H 0.185153 11 H 0.133932 12 H 0.133931 13 C -0.254881 14 H 0.133353 15 H 0.138383 16 C -0.254874 17 H 0.133362 18 H 0.138365 19 O -0.396646 20 O -0.396648 21 C 0.202991 22 H 0.132477 23 H 0.130085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023033 2 C 0.006379 3 C 0.006366 4 C -0.023018 7 C 0.163658 9 C 0.163682 13 C 0.016855 16 C 0.016853 19 O -0.396646 20 O -0.396648 21 C 0.465553 APT charges: 1 1 C -0.163054 2 C -0.127552 3 C -0.127565 4 C -0.163040 5 H 0.140021 6 H 0.140022 7 C -0.021492 8 H 0.185150 9 C -0.021470 10 H 0.185153 11 H 0.133932 12 H 0.133931 13 C -0.254881 14 H 0.133353 15 H 0.138383 16 C -0.254874 17 H 0.133362 18 H 0.138365 19 O -0.396646 20 O -0.396648 21 C 0.202991 22 H 0.132477 23 H 0.130085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023033 2 C 0.006379 3 C 0.006366 4 C -0.023018 7 C 0.163658 9 C 0.163682 13 C 0.016855 16 C 0.016853 19 O -0.396646 20 O -0.396648 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8726 Y= -0.0001 Z= -0.8204 Tot= 1.1978 N-N= 3.607309737332D+02 E-N=-6.454749971621D+02 KE=-3.713616631399D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.452 -0.002 77.951 -24.594 -0.001 53.047 This type of calculation cannot be archived. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 22:43:22 2018.