Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4420. 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\ex2\fp16 15_ex2_exo_ircPM6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,phase=(15,17)) pm6 geom=c onnectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17,131=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 -4.70588 0.82043 0. C -5.09694 0.23562 -1.33319 C -5.09688 2.94525 -1.3342 C -4.70579 2.3614 -0.00057 H -5.42462 0.44901 0.76017 H -3.71453 0.43062 0.30698 H -5.42435 2.7335 0.75943 H -3.71433 2.75132 0.30597 C -6.02626 0.88701 -2.13696 H -6.62098 0.34167 -2.86283 C -6.02622 2.29334 -2.13743 H -6.62097 2.83821 -2.86364 H -4.93765 4.01911 -1.42735 H -4.93745 -0.83824 -1.42573 C -3.37457 2.29085 -2.43093 H -3.63444 3.00694 -3.1872 C -3.37454 0.88996 -2.43093 H -3.63504 0.17379 -3.18689 O -2.3055 2.7554 -1.6333 O -2.30539 0.42534 -1.63358 C -1.64137 1.59035 -1.07569 H -0.59947 1.59041 -1.42275 H -1.78418 1.59022 0.01255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.705882 0.820433 0.000000 2 6 0 -5.096941 0.235615 -1.333189 3 6 0 -5.096875 2.945249 -1.334203 4 6 0 -4.705789 2.361400 -0.000565 5 1 0 -5.424620 0.449007 0.760167 6 1 0 -3.714530 0.430621 0.306982 7 1 0 -5.424348 2.733501 0.759426 8 1 0 -3.714331 2.751319 0.305971 9 6 0 -6.026263 0.887013 -2.136956 10 1 0 -6.620983 0.341668 -2.862825 11 6 0 -6.026216 2.293338 -2.137432 12 1 0 -6.620966 2.838205 -2.863639 13 1 0 -4.937650 4.019112 -1.427354 14 1 0 -4.937445 -0.838238 -1.425734 15 6 0 -3.374567 2.290852 -2.430927 16 1 0 -3.634441 3.006938 -3.187204 17 6 0 -3.374538 0.889956 -2.430934 18 1 0 -3.635042 0.173790 -3.186886 19 8 0 -2.305498 2.755403 -1.633297 20 8 0 -2.305388 0.425342 -1.633576 21 6 0 -1.641372 1.590347 -1.075687 22 1 0 -0.599465 1.590412 -1.422752 23 1 0 -1.784181 1.590217 0.012550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507426 0.000000 3 C 2.539255 2.709634 0.000000 4 C 1.540967 2.539261 1.507454 0.000000 5 H 1.110133 2.129565 3.274909 2.180064 0.000000 6 H 1.108589 2.153891 3.305710 2.192051 1.769215 7 H 2.180080 3.275006 2.129638 1.110123 2.284494 8 H 2.192057 3.305635 2.153882 1.108598 2.903795 9 C 2.512851 1.390683 2.396771 2.912325 2.991178 10 H 3.477441 2.161883 3.382044 3.992470 3.816920 11 C 2.912275 2.396786 1.390626 2.512839 3.487055 12 H 3.992415 3.382071 2.161825 3.477418 4.502386 13 H 3.510357 3.788019 1.089592 2.199431 4.215215 14 H 2.199438 1.089570 3.787951 3.510335 2.583119 15 C 3.137505 2.897516 2.144151 2.771965 4.216419 16 H 4.010868 3.640949 2.361383 3.423328 5.032841 17 C 2.772499 2.144733 2.897153 3.137526 3.818429 18 H 3.423607 2.361602 3.640106 4.010583 4.342529 19 O 3.489070 3.772473 2.813767 2.929582 4.558185 20 O 2.930365 2.814071 3.772526 3.489552 3.931943 21 C 3.337827 3.720560 3.720630 3.337823 4.357291 22 H 4.413587 4.697956 4.697885 4.413495 5.417570 23 H 3.021434 3.823655 3.824107 3.021703 3.887684 6 7 8 9 10 6 H 0.000000 7 H 2.903694 0.000000 8 H 2.320698 1.769208 0.000000 9 C 3.394884 3.487241 3.845590 0.000000 10 H 4.301518 4.502611 4.929129 1.085347 0.000000 11 C 3.845617 2.991283 3.394816 1.406325 2.165400 12 H 4.929165 3.816996 4.301454 2.165385 2.496537 13 H 4.169078 2.582959 2.471482 3.390967 4.291594 14 H 2.471402 4.215367 4.168900 2.160521 2.508328 15 C 3.327489 3.817839 2.796083 3.014743 3.811177 16 H 4.342022 4.342168 3.503426 3.364211 4.016008 17 C 2.796921 4.216489 3.327278 2.667972 3.320626 18 H 3.504197 5.032605 4.341658 2.707209 3.008163 19 O 3.339860 3.931009 2.396996 4.193882 5.095220 20 O 2.398223 4.558724 3.340229 3.783047 4.488030 21 C 2.748585 4.357218 2.748453 4.565987 5.435953 22 H 3.747096 5.417384 3.746809 5.518604 6.316000 23 H 2.271035 3.887896 2.271505 4.807300 5.763793 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160436 2.508188 0.000000 14 H 3.390974 4.291625 4.857350 0.000000 15 C 2.667843 3.320533 2.537178 3.639259 0.000000 16 H 2.707736 3.008737 2.412451 4.425604 1.073438 17 C 3.014469 3.810801 3.638971 2.537668 1.400896 18 H 3.363265 4.014890 4.424844 2.412905 2.263023 19 O 3.783041 4.488191 2.927046 4.459202 1.412420 20 O 4.193786 5.095015 4.459430 2.927039 2.293260 21 C 4.566000 5.436017 4.109503 4.109094 2.308971 22 H 5.518559 6.315981 4.971766 4.971561 3.034506 23 H 4.807459 5.764063 4.232874 4.231918 2.998466 16 17 18 19 20 16 H 0.000000 17 C 2.262986 0.000000 18 H 2.833148 1.073415 0.000000 19 O 2.060094 2.293243 3.293334 0.000000 20 O 3.293141 1.412348 2.060104 2.330061 0.000000 21 C 3.230721 2.308919 3.230869 1.452359 1.452375 22 H 3.785620 3.034485 3.785989 2.076555 2.076538 23 H 3.958407 2.998369 3.958326 2.082845 2.082864 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097567 1.861087 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): 1.9000628 1.0978151 1.0231804 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 383.3654806743 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) = -0.543299141208E-02 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258274 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857472 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.862210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857430 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201282 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857859 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.870186 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870171 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993096 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823269 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993073 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823251 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425885 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425804 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871853 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876213 Mulliken charges: 1 1 C -0.258236 2 C -0.080874 3 C -0.080719 4 C -0.258274 5 H 0.137796 6 H 0.142528 7 H 0.137790 8 H 0.142570 9 C -0.201282 10 H 0.142127 11 C -0.201453 12 H 0.142141 13 H 0.129814 14 H 0.129829 15 C 0.006904 16 H 0.176731 17 C 0.006927 18 H 0.176749 19 O -0.425885 20 O -0.425804 21 C 0.208687 22 H 0.128147 23 H 0.123787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.048955 3 C 0.049095 4 C 0.022086 9 C -0.059155 11 C -0.059312 15 C 0.183636 17 C 0.183676 19 O -0.425885 20 O -0.425804 21 C 0.460621 APT charges: 1 1 C -0.258236 2 C -0.080874 3 C -0.080719 4 C -0.258274 5 H 0.137796 6 H 0.142528 7 H 0.137790 8 H 0.142570 9 C -0.201282 10 H 0.142127 11 C -0.201453 12 H 0.142141 13 H 0.129814 14 H 0.129829 15 C 0.006904 16 H 0.176731 17 C 0.006927 18 H 0.176749 19 O -0.425885 20 O -0.425804 21 C 0.208687 22 H 0.128147 23 H 0.123787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.048955 3 C 0.049095 4 C 0.022086 9 C -0.059155 11 C -0.059312 15 C 0.183636 17 C 0.183676 19 O -0.425885 20 O -0.425804 21 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0001 Z= 0.2344 Tot= 0.2441 N-N= 3.833654806743D+02 E-N=-6.904648738190D+02 KE=-3.754907337018D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.523 -0.004 83.840 10.161 -0.010 46.266 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 -0.000001342 0.000000477 0.000001080 2 6 0.000000955 0.000017561 -0.000020904 3 6 0.000053722 0.000026367 0.000040520 4 6 -0.000003099 -0.000001338 0.000000221 5 1 0.000001764 -0.000000717 0.000001118 6 1 0.000000275 0.000000466 -0.000001771 7 1 -0.000001165 -0.000000041 -0.000001939 8 1 -0.000000975 0.000000340 0.000003058 9 6 0.000017525 -0.000004325 0.000011746 10 1 0.000001297 -0.000000138 0.000000322 11 6 -0.000045551 -0.000035171 -0.000036487 12 1 -0.000000308 -0.000000224 -0.000001745 13 1 0.000001662 -0.000000655 -0.000000753 14 1 -0.000002943 0.000000865 -0.000001918 15 6 -0.000005899 -0.000013482 0.000004889 16 1 -0.000002833 -0.000003515 0.000000749 17 6 -0.000014141 0.000017022 0.000009401 18 1 0.000003890 -0.000000161 -0.000001816 19 8 -0.000000331 -0.000002944 -0.000012012 20 8 -0.000003331 -0.000000492 0.000002598 21 6 0.000000613 0.000000383 0.000003777 22 1 0.000000164 0.000000060 -0.000000025 23 1 0.000000051 -0.000000339 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053722 RMS 0.000013287 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: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723154 -0.770140 1.455001 2 6 0 -1.097101 -1.351093 0.114487 3 6 0 -1.097024 1.351045 0.113470 4 6 0 -0.723061 0.771067 1.454437 5 1 0 -1.443643 -1.142265 2.212153 6 1 0 0.267979 -1.159327 1.764884 7 1 0 -1.443372 1.143864 2.211411 8 1 0 0.268178 1.160362 1.763876 9 6 0 -2.045212 -0.697747 -0.685444 10 1 0 -2.645654 -1.251441 -1.400355 11 6 0 -2.045163 0.697191 -0.685915 12 1 0 -2.645634 1.250416 -1.401168 13 1 0 -0.954020 2.427775 0.025561 14 1 0 -0.953808 -2.427807 0.027176 15 6 0 0.594944 0.707586 -0.966791 16 1 0 0.364746 1.409718 -1.747700 17 6 0 0.594984 -0.707682 -0.966795 18 1 0 0.364128 -1.409915 -1.747381 19 8 0 1.677496 1.164603 -0.179745 20 8 0 1.677607 -1.164764 -0.180026 21 6 0 2.340822 -0.000106 0.377878 22 1 0 3.382766 -0.000040 0.030761 23 1 0 2.198690 -0.000238 1.466278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508085 0.000000 3 C 2.537501 2.702138 0.000000 4 C 1.541207 2.537506 1.508116 0.000000 5 H 1.109441 2.136330 3.277378 2.180415 0.000000 6 H 1.108980 2.150355 3.300358 2.192021 1.769178 7 H 2.180432 3.277469 2.136408 1.109430 2.286129 8 H 2.192027 3.300284 2.150344 1.108990 2.904026 9 C 2.516859 1.402021 2.394759 2.912831 2.992582 10 H 3.475732 2.168568 3.385683 3.992084 3.808801 11 C 2.912781 2.394771 1.401967 2.516847 3.484856 12 H 3.992026 3.385706 2.168513 3.475707 4.497309 13 H 3.510450 3.782620 1.089736 2.199934 4.214984 14 H 2.199942 1.089711 3.782550 3.510430 2.581992 15 C 3.128280 2.875819 2.108023 2.757447 4.205172 16 H 4.024004 3.636869 2.367312 3.441640 5.046120 17 C 2.757986 2.108625 2.875451 3.128307 3.801391 18 H 3.441910 2.367530 3.636018 4.023717 4.360915 19 O 3.489806 3.756819 2.796193 2.930545 4.558983 20 O 2.931330 2.796509 3.756862 3.490289 3.932586 21 C 3.337828 3.703222 3.703283 3.337824 4.357897 22 H 4.413626 4.679910 4.679827 4.413533 5.418244 23 H 3.021597 3.809775 3.810221 3.021867 3.889362 6 7 8 9 10 6 H 0.000000 7 H 2.903928 0.000000 8 H 2.319689 1.769170 0.000000 9 C 3.401178 3.485041 3.847533 0.000000 10 H 4.303077 4.497534 4.931487 1.085451 0.000000 11 C 3.847557 2.992686 3.401111 1.394938 2.160597 12 H 4.931519 3.808873 4.303012 2.160580 2.501857 13 H 4.169631 2.581827 2.474236 3.386017 4.293191 14 H 2.474153 4.215138 4.169453 2.166125 2.506795 15 C 3.324804 3.800795 2.787172 3.004087 3.811461 16 H 4.352884 4.360566 3.521743 3.373084 4.032979 17 C 2.788007 4.205248 3.324599 2.655163 3.314419 18 H 3.522505 5.045877 4.352523 2.727601 3.033863 19 O 3.342001 3.931650 2.400804 4.193165 5.100665 20 O 2.402032 4.559523 3.342373 3.785886 4.493027 21 C 2.750319 4.357825 2.750187 4.566689 5.439935 22 H 3.748737 5.418059 3.748450 5.519301 6.321071 23 H 2.271629 3.889577 2.272098 4.809067 5.766347 11 12 13 14 15 11 C 0.000000 12 H 1.085453 0.000000 13 H 2.166036 2.506649 0.000000 14 H 3.386025 4.293223 4.855582 0.000000 15 C 2.655027 3.314317 2.518552 3.635560 0.000000 16 H 2.728140 3.034444 2.433113 4.428925 1.075081 17 C 3.003820 3.811093 3.635282 2.519041 1.415268 18 H 3.372134 4.031859 4.428171 2.433539 2.268569 19 O 3.785878 4.493183 2.926197 4.457801 1.414294 20 O 4.193068 5.100460 4.458033 2.926185 2.301489 21 C 4.566699 5.439996 4.107884 4.107471 2.314531 22 H 5.519254 6.321049 4.970113 4.969904 3.044305 23 H 4.809224 5.766616 4.232079 4.231117 2.998807 16 17 18 19 20 16 H 0.000000 17 C 2.268525 0.000000 18 H 2.819633 1.075053 0.000000 19 O 2.059582 2.301463 3.287942 0.000000 20 O 3.287729 1.414214 2.059594 2.329367 0.000000 21 C 3.226541 2.314468 3.226703 1.451720 1.451737 22 H 3.776081 3.044274 3.776468 2.075729 2.075712 23 H 3.959922 2.998699 3.959850 2.082760 2.082779 21 22 23 21 C 0.000000 22 H 1.098243 0.000000 23 H 1.097641 1.860846 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): 1.9037627 1.1009572 1.0258562 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 383.5226641610 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= 7.527270 -3.005523 2.747812 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670026360638E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561915 -0.000123761 0.000748975 2 6 0.015037677 0.002760402 -0.005212585 3 6 0.015099240 -0.002719844 -0.005153306 4 6 -0.000563716 0.000123320 0.000748866 5 1 -0.000126803 -0.000049974 -0.000122572 6 1 -0.000059108 0.000040121 0.000220811 7 1 -0.000129836 0.000049123 -0.000125728 8 1 -0.000060365 -0.000039241 0.000225906 9 6 -0.002430813 0.005233555 -0.002760848 10 1 -0.000575531 -0.000175469 0.000663784 11 6 -0.002492279 -0.005273831 -0.002804986 12 1 -0.000576921 0.000175769 0.000661735 13 1 -0.000065808 -0.000071871 -0.000030426 14 1 -0.000069863 0.000071995 -0.000032028 15 6 -0.011903620 0.007585389 0.008270505 16 1 0.001241321 -0.000760636 -0.000857486 17 6 -0.011904223 -0.007579313 0.008278920 18 1 0.001247178 0.000755625 -0.000860659 19 8 -0.000107213 -0.000433632 -0.000662701 20 8 -0.000109001 0.000431644 -0.000650970 21 6 -0.000798418 0.000000869 -0.000462721 22 1 -0.000077392 0.000000211 -0.000054572 23 1 -0.000012590 -0.000000451 -0.000027912 ------------------------------------------------------------------- Cartesian Forces: Max 0.015099240 RMS 0.004086820 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 = 0.000014980 at pt 45 Maximum DWI gradient std dev = 0.024090517 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # 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 -0.723826 -0.770278 1.455875 2 6 0 -1.080271 -1.347925 0.108504 3 6 0 -1.080161 1.347897 0.107516 4 6 0 -0.723737 0.771204 1.455319 5 1 0 -1.445294 -1.142972 2.210723 6 1 0 0.267384 -1.158708 1.767900 7 1 0 -1.445074 1.144551 2.209957 8 1 0 0.267558 1.159749 1.766968 9 6 0 -2.047875 -0.691929 -0.688465 10 1 0 -2.653906 -1.254255 -1.391712 11 6 0 -2.047856 0.691356 -0.688951 12 1 0 -2.653906 1.253219 -1.392542 13 1 0 -0.955170 2.427427 0.025362 14 1 0 -0.954998 -2.427449 0.026957 15 6 0 0.581609 0.715791 -0.957294 16 1 0 0.380892 1.401794 -1.761894 17 6 0 0.581652 -0.715884 -0.957289 18 1 0 0.380335 -1.402024 -1.761593 19 8 0 1.677468 1.164254 -0.180291 20 8 0 1.677575 -1.164415 -0.180559 21 6 0 2.339919 -0.000105 0.377343 22 1 0 3.381827 -0.000038 0.030007 23 1 0 2.198556 -0.000238 1.465918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508687 0.000000 3 C 2.536082 2.695823 0.000000 4 C 1.541482 2.536086 1.508703 0.000000 5 H 1.108699 2.143495 3.280432 2.180676 0.000000 6 H 1.109385 2.146059 3.294817 2.191937 1.769069 7 H 2.180690 3.280492 2.143541 1.108690 2.287524 8 H 2.191945 3.294780 2.146049 1.109395 2.904015 9 C 2.521396 1.414831 2.393940 2.913745 2.995302 10 H 3.473930 2.176178 3.390510 3.991694 3.801403 11 C 2.913710 2.393913 1.414864 2.521420 3.483669 12 H 3.991644 3.390489 2.176192 3.473931 4.492882 13 H 3.510727 3.778339 1.089842 2.200321 4.214709 14 H 2.200332 1.089823 3.778279 3.510709 2.580524 15 C 3.120247 2.855993 2.072405 2.743666 4.195196 16 H 4.036377 3.632402 2.373242 3.459525 5.058901 17 C 2.744192 2.073012 2.855631 3.120280 3.785131 18 H 3.459822 2.373512 3.631623 4.036139 4.379420 19 O 3.490797 3.741600 2.778683 2.931808 4.559812 20 O 2.932574 2.779020 3.741632 3.491278 3.933320 21 C 3.338102 3.685999 3.686036 3.338104 4.358355 22 H 4.413928 4.661897 4.661789 4.413841 5.418756 23 H 3.022149 3.795991 3.796408 3.022422 3.890787 6 7 8 9 10 6 H 0.000000 7 H 2.903951 0.000000 8 H 2.318457 1.769061 0.000000 9 C 3.407643 3.483803 3.849557 0.000000 10 H 4.304209 4.493058 4.933521 1.085376 0.000000 11 C 3.849569 2.995397 3.407649 1.383285 2.155591 12 H 4.933530 3.801458 4.304206 2.155597 2.507474 13 H 4.170304 2.580355 2.476947 3.381410 4.295182 14 H 2.476853 4.214837 4.170164 2.172151 2.505054 15 C 3.322524 3.784542 2.778009 2.994684 3.812920 16 H 4.362167 4.379033 3.538969 3.381543 4.049893 17 C 2.778761 4.195270 3.322384 2.643340 3.308686 18 H 3.539672 5.058693 4.361897 2.748098 3.060273 19 O 3.343641 3.932422 2.404098 4.193070 5.106616 20 O 2.405237 4.560354 3.344062 3.789484 4.498522 21 C 2.751619 4.358312 2.751545 4.568074 5.444331 22 H 3.750006 5.418602 3.749775 5.520560 6.326486 23 H 2.272152 3.891038 2.272654 4.811651 5.769316 11 12 13 14 15 11 C 0.000000 12 H 1.085370 0.000000 13 H 2.172130 2.504979 0.000000 14 H 3.381391 4.295181 4.854876 0.000000 15 C 2.643235 3.308599 2.501400 3.634538 0.000000 16 H 2.748590 3.060800 2.455864 4.432572 1.076229 17 C 2.994435 3.812564 3.634258 2.501897 1.431675 18 H 3.380667 4.048844 4.431871 2.456323 2.274324 19 O 3.789513 4.498696 2.927231 4.457932 1.416248 20 O 4.192992 5.106426 4.458147 2.927245 2.310764 21 C 4.568114 5.444410 4.107847 4.107462 2.320650 22 H 5.520542 6.326482 4.970126 4.969949 3.054242 23 H 4.811837 5.769604 4.232582 4.231651 2.999862 16 17 18 19 20 16 H 0.000000 17 C 2.274259 0.000000 18 H 2.803818 1.076206 0.000000 19 O 2.058884 2.310727 3.281593 0.000000 20 O 3.281377 1.416170 2.058873 2.328668 0.000000 21 C 3.221714 2.320579 3.221862 1.451044 1.451059 22 H 3.765854 3.054206 3.766212 2.074763 2.074750 23 H 3.960855 2.999744 3.960778 2.082685 2.082695 21 22 23 21 C 0.000000 22 H 1.098279 0.000000 23 H 1.097715 1.860637 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): 1.9066639 1.1037307 1.0281436 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 383.6424791918 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= 0.000089 -0.000001 -0.000109 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106427865967E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001103869 -0.000215312 0.001509233 2 6 0.029920154 0.005836740 -0.011172385 3 6 0.029940163 -0.005835969 -0.011165156 4 6 -0.001108637 0.000215165 0.001516996 5 1 -0.000276319 -0.000129352 -0.000271463 6 1 -0.000105455 0.000108096 0.000496645 7 1 -0.000278855 0.000127903 -0.000272440 8 1 -0.000106992 -0.000107661 0.000500268 9 6 -0.004409248 0.008982864 -0.005146539 10 1 -0.001232686 -0.000415334 0.001372377 11 6 -0.004413415 -0.008986767 -0.005142286 12 1 -0.001232930 0.000416001 0.001371959 13 1 -0.000149645 -0.000120976 -0.000049651 14 1 -0.000149904 0.000121288 -0.000051083 15 6 -0.023933748 0.014290901 0.016997538 16 1 0.002387195 -0.001395288 -0.001835876 17 6 -0.023922710 -0.014288569 0.017007642 18 1 0.002388231 0.001393124 -0.001836611 19 8 -0.000163799 -0.000857515 -0.001322607 20 8 -0.000165744 0.000859329 -0.001314018 21 6 -0.001709458 0.000000987 -0.001016701 22 1 -0.000152556 0.000000226 -0.000121131 23 1 -0.000019773 0.000000119 -0.000054710 ------------------------------------------------------------------- Cartesian Forces: Max 0.029940163 RMS 0.008111982 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 = 0.000015078 at pt 13 Maximum DWI gradient std dev = 0.011044896 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # 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 -0.724441 -0.770387 1.456696 2 6 0 -1.063357 -1.344617 0.102099 3 6 0 -1.063237 1.344589 0.101115 4 6 0 -0.724355 0.771312 1.456145 5 1 0 -1.447251 -1.143925 2.208743 6 1 0 0.266670 -1.157948 1.771352 7 1 0 -1.447045 1.145495 2.207972 8 1 0 0.266836 1.158992 1.770441 9 6 0 -2.050306 -0.687033 -0.691318 10 1 0 -2.662485 -1.257283 -1.382450 11 6 0 -2.050288 0.686458 -0.691801 12 1 0 -2.662484 1.256253 -1.383282 13 1 0 -0.956086 2.426822 0.025057 14 1 0 -0.955913 -2.426842 0.026643 15 6 0 0.568103 0.723716 -0.947572 16 1 0 0.396372 1.392984 -1.774779 17 6 0 0.568151 -0.723808 -0.947561 18 1 0 0.395819 -1.393230 -1.774484 19 8 0 1.677393 1.163885 -0.180849 20 8 0 1.677499 -1.164045 -0.181114 21 6 0 2.338927 -0.000104 0.376756 22 1 0 3.380787 -0.000036 0.029141 23 1 0 2.198442 -0.000237 1.465540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509814 0.000000 3 C 2.534858 2.689206 0.000000 4 C 1.541699 2.534861 1.509832 0.000000 5 H 1.107952 2.150721 3.283635 2.181081 0.000000 6 H 1.109736 2.142480 3.289534 2.191696 1.768907 7 H 2.181095 3.283683 2.150766 1.107943 2.289420 8 H 2.191704 3.289503 2.142473 1.109746 2.904070 9 C 2.525634 1.426883 2.393688 2.914878 2.997128 10 H 3.471863 2.183741 3.395335 3.991136 3.792929 11 C 2.914842 2.393654 1.426927 2.525662 3.482400 12 H 3.991085 3.395304 2.183765 3.471867 4.487793 13 H 3.510754 3.773751 1.090181 2.200551 4.214257 14 H 2.200562 1.090160 3.773692 3.510738 2.578536 15 C 3.111835 2.835749 2.036295 2.729572 4.184741 16 H 4.047076 3.626009 2.377347 3.475827 5.069842 17 C 2.730095 2.036912 2.835387 3.111874 3.768368 18 H 3.476124 2.377629 3.625240 4.046849 4.396038 19 O 3.491671 3.726171 2.761016 2.932959 4.560650 20 O 2.933719 2.761359 3.726196 3.492152 3.933940 21 C 3.338237 3.668608 3.668637 3.338242 4.358858 22 H 4.414097 4.643666 4.643549 4.414013 5.419326 23 H 3.022656 3.782282 3.782692 3.022931 3.892485 6 7 8 9 10 6 H 0.000000 7 H 2.904016 0.000000 8 H 2.316940 1.768899 0.000000 9 C 3.413924 3.482523 3.851910 0.000000 10 H 4.305378 4.487958 4.935588 1.085178 0.000000 11 C 3.851915 2.997215 3.413939 1.373491 2.151723 12 H 4.935588 3.792976 4.305386 2.151729 2.513536 13 H 4.170762 2.578363 2.479777 3.377366 4.297151 14 H 2.479679 4.214380 4.170629 2.177177 2.503158 15 C 3.320251 3.767781 2.769083 2.985288 3.814469 16 H 4.370254 4.395650 3.555294 3.389188 4.066257 17 C 2.769812 4.184818 3.320130 2.631222 3.303140 18 H 3.555979 5.069637 4.370007 2.766855 3.086324 19 O 3.345464 3.933054 2.407743 4.193115 5.112772 20 O 2.408858 4.561194 3.345899 3.792674 4.504149 21 C 2.753134 4.358823 2.753075 4.569247 5.448800 22 H 3.751504 5.419180 3.751289 5.521576 6.332014 23 H 2.272786 3.892747 2.273296 4.814102 5.772332 11 12 13 14 15 11 C 0.000000 12 H 1.085171 0.000000 13 H 2.177161 2.503087 0.000000 14 H 3.377344 4.297146 4.853664 0.000000 15 C 2.631117 3.303049 2.483893 3.632868 0.000000 16 H 2.767339 3.086838 2.477372 4.434508 1.077814 17 C 2.985044 3.814118 3.632596 2.484385 1.447524 18 H 3.388324 4.065220 4.433823 2.477819 2.279238 19 O 3.792705 4.504321 2.927903 4.457653 1.418498 20 O 4.193037 5.112583 4.457870 2.927913 2.319883 21 C 4.569287 5.448879 4.107404 4.107018 2.326709 22 H 5.521558 6.332009 4.969721 4.969543 3.064144 23 H 4.814288 5.772621 4.232806 4.231878 3.000870 16 17 18 19 20 16 H 0.000000 17 C 2.279168 0.000000 18 H 2.786214 1.077787 0.000000 19 O 2.057696 2.319838 3.274284 0.000000 20 O 3.274057 1.418416 2.057682 2.327930 0.000000 21 C 3.216102 2.326631 3.216255 1.450318 1.450332 22 H 3.755178 3.064101 3.755541 2.073731 2.073720 23 H 3.960831 3.000744 3.960762 2.082611 2.082619 21 22 23 21 C 0.000000 22 H 1.098321 0.000000 23 H 1.097810 1.860426 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): 1.9097521 1.1066341 1.0304544 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 383.7782382575 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= 0.000062 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168456123012E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.91D-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 -0.001359075 -0.000226135 0.001895086 2 6 0.040968556 0.008422852 -0.016349740 3 6 0.040987401 -0.008426326 -0.016344046 4 6 -0.001364667 0.000226061 0.001903199 5 1 -0.000443736 -0.000225745 -0.000488761 6 1 -0.000162838 0.000170953 0.000771669 7 1 -0.000446246 0.000224141 -0.000489597 8 1 -0.000164311 -0.000170314 0.000775128 9 6 -0.005339052 0.010198061 -0.006527511 10 1 -0.001748826 -0.000624823 0.001982642 11 6 -0.005336837 -0.010199601 -0.006519592 12 1 -0.001748480 0.000626304 0.001982251 13 1 -0.000135640 -0.000188566 -0.000090489 14 1 -0.000134997 0.000188648 -0.000092258 15 6 -0.033054498 0.018550485 0.023828490 16 1 0.003059227 -0.001985086 -0.002305132 17 6 -0.033042475 -0.018548042 0.023844188 18 1 0.003059602 0.001982223 -0.002306907 19 8 -0.000388055 -0.001220618 -0.001847634 20 8 -0.000388439 0.001223881 -0.001840581 21 6 -0.002568744 0.000001171 -0.001513579 22 1 -0.000223404 0.000000323 -0.000187496 23 1 -0.000024466 0.000000153 -0.000079329 ------------------------------------------------------------------- Cartesian Forces: Max 0.040987401 RMS 0.011084850 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 = 0.000017969 at pt 19 Maximum DWI gradient std dev = 0.006530100 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77306 # 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 -0.724960 -0.770463 1.457422 2 6 0 -1.046395 -1.341047 0.095141 3 6 0 -1.046269 1.341018 0.094159 4 6 0 -0.724876 0.771389 1.456874 5 1 0 -1.449650 -1.145161 2.205975 6 1 0 0.265793 -1.157082 1.775384 7 1 0 -1.449456 1.146724 2.205200 8 1 0 0.265951 1.158129 1.774489 9 6 0 -2.052367 -0.683133 -0.693907 10 1 0 -2.671285 -1.260541 -1.372513 11 6 0 -2.052347 0.682558 -0.694387 12 1 0 -2.671282 1.259518 -1.373348 13 1 0 -0.956443 2.425882 0.024507 14 1 0 -0.956266 -2.425901 0.026085 15 6 0 0.554384 0.731141 -0.937558 16 1 0 0.410720 1.383376 -1.785965 17 6 0 0.554436 -0.731233 -0.937541 18 1 0 0.410168 -1.383635 -1.785679 19 8 0 1.677231 1.163496 -0.181428 20 8 0 1.677337 -1.163656 -0.181692 21 6 0 2.337813 -0.000104 0.376106 22 1 0 3.379632 -0.000035 0.028164 23 1 0 2.198319 -0.000236 1.465131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511522 0.000000 3 C 2.533787 2.682065 0.000000 4 C 1.541852 2.533787 1.511543 0.000000 5 H 1.107206 2.157917 3.286878 2.181653 0.000000 6 H 1.110029 2.139836 3.284589 2.191317 1.768698 7 H 2.181667 3.286916 2.157963 1.107197 2.291885 8 H 2.191325 3.284562 2.139832 1.110039 2.904240 9 C 2.529397 1.437854 2.393840 2.916114 2.997674 10 H 3.469422 2.191063 3.399987 3.990323 3.783025 11 C 2.916077 2.393799 1.437903 2.529425 3.480790 12 H 3.990269 3.399949 2.191092 3.469426 4.481787 13 H 3.510477 3.768665 1.090802 2.200601 4.213597 14 H 2.200615 1.090779 3.768609 3.510464 2.575974 15 C 3.102816 2.814769 1.999620 2.715038 4.173543 16 H 4.055657 3.617213 2.378965 3.490001 5.078391 17 C 2.715555 2.000241 2.814406 3.102859 3.750918 18 H 3.490301 2.379258 3.616453 4.055441 4.410112 19 O 3.492356 3.710440 2.743158 2.933922 4.561466 20 O 2.934677 2.743506 3.710460 3.492839 3.934380 21 C 3.338155 3.651019 3.651043 3.338162 4.359409 22 H 4.414070 4.625205 4.625081 4.413988 5.419976 23 H 3.023057 3.768663 3.769069 3.023333 3.894532 6 7 8 9 10 6 H 0.000000 7 H 2.904193 0.000000 8 H 2.315210 1.768690 0.000000 9 C 3.419925 3.480905 3.854584 0.000000 10 H 4.306551 4.481944 4.937706 1.084881 0.000000 11 C 3.854583 2.997754 3.419945 1.365692 2.149087 12 H 4.937699 3.783066 4.306564 2.149091 2.520059 13 H 4.170978 2.575797 2.482717 3.373891 4.299076 14 H 2.482615 4.213719 4.170851 2.181069 2.501086 15 C 3.317940 3.750335 2.760563 2.975683 3.815878 16 H 4.377001 4.409723 3.570507 3.395563 4.081666 17 C 2.761272 4.173622 3.317833 2.618604 3.297672 18 H 3.571181 5.078191 4.376774 2.783297 3.111464 19 O 3.347589 3.933503 2.411918 4.193158 5.119007 20 O 2.413016 4.562011 3.348034 3.795255 4.509763 21 C 2.754967 4.359381 2.754921 4.570025 5.453204 22 H 3.753336 5.419837 3.753132 5.522193 6.337536 23 H 2.273589 3.894802 2.274105 4.816235 5.775261 11 12 13 14 15 11 C 0.000000 12 H 1.084874 0.000000 13 H 2.181053 2.501014 0.000000 14 H 3.373869 4.299070 4.851783 0.000000 15 C 2.618499 3.297577 2.465829 3.630095 0.000000 16 H 2.783772 3.111965 2.496750 4.434272 1.079742 17 C 2.975440 3.815530 3.629829 2.466312 1.462374 18 H 3.394709 4.080638 4.433601 2.497188 2.283065 19 O 3.795284 4.509928 2.927843 4.456696 1.421073 20 O 4.193079 5.118819 4.456915 2.927850 2.328651 21 C 4.570064 5.453280 4.106233 4.105845 2.332607 22 H 5.522174 6.337528 4.968564 4.968384 3.073966 23 H 4.816418 5.775548 4.232489 4.231561 3.001725 16 17 18 19 20 16 H 0.000000 17 C 2.282992 0.000000 18 H 2.767012 1.079713 0.000000 19 O 2.055951 2.328599 3.266029 0.000000 20 O 3.265790 1.420988 2.055938 2.327152 0.000000 21 C 3.209713 2.332520 3.209873 1.449544 1.449558 22 H 3.744239 3.073918 3.744608 2.072656 2.072646 23 H 3.959737 3.001590 3.959677 2.082538 2.082545 21 22 23 21 C 0.000000 22 H 1.098385 0.000000 23 H 1.097923 1.860208 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): 1.9132213 1.1097533 1.0328628 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 383.9400819047 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245820182205E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.37D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308375 -0.000174950 0.001885383 2 6 0.047974454 0.010491350 -0.020507158 3 6 0.047990773 -0.010495960 -0.020498610 4 6 -0.001314328 0.000174765 0.001893445 5 1 -0.000627447 -0.000327153 -0.000765972 6 1 -0.000232688 0.000215852 0.001034840 7 1 -0.000629942 0.000325366 -0.000766828 8 1 -0.000234164 -0.000215015 0.001038220 9 6 -0.005241163 0.009498691 -0.006921684 10 1 -0.002087299 -0.000783316 0.002464509 11 6 -0.005235781 -0.009499206 -0.006913894 12 1 -0.002086501 0.000785434 0.002464009 13 1 -0.000008214 -0.000291168 -0.000164621 14 1 -0.000007141 0.000291169 -0.000166658 15 6 -0.039087257 0.020275850 0.028630741 16 1 0.003255073 -0.002451056 -0.002309612 17 6 -0.039078540 -0.020275059 0.028651670 18 1 0.003255657 0.002448146 -0.002311896 19 8 -0.000816482 -0.001496900 -0.002231313 20 8 -0.000815373 0.001501346 -0.002225106 21 6 -0.003345623 0.000001229 -0.001933385 22 1 -0.000287934 0.000000395 -0.000244852 23 1 -0.000031703 0.000000191 -0.000101229 ------------------------------------------------------------------- Cartesian Forces: Max 0.047990773 RMS 0.012980842 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 = 0.000015273 at pt 45 Maximum DWI gradient std dev = 0.004538480 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03072 # 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 -0.725368 -0.770508 1.458014 2 6 0 -1.029427 -1.337229 0.087672 3 6 0 -1.029296 1.337197 0.086693 4 6 0 -0.725286 0.771434 1.457468 5 1 0 -1.452554 -1.146664 2.202312 6 1 0 0.264711 -1.156168 1.780014 7 1 0 -1.452369 1.148219 2.201534 8 1 0 0.264864 1.157219 1.779133 9 6 0 -2.054039 -0.680101 -0.696223 10 1 0 -2.680194 -1.263989 -1.361915 11 6 0 -2.054017 0.679525 -0.696700 12 1 0 -2.680187 1.262976 -1.362752 13 1 0 -0.956077 2.424575 0.023659 14 1 0 -0.955896 -2.424595 0.025228 15 6 0 0.540511 0.738026 -0.927275 16 1 0 0.423594 1.373142 -1.795255 17 6 0 0.540565 -0.738117 -0.927249 18 1 0 0.423045 -1.373412 -1.794978 19 8 0 1.676956 1.163090 -0.182028 20 8 0 1.677063 -1.163248 -0.182290 21 6 0 2.336568 -0.000104 0.375395 22 1 0 3.378353 -0.000033 0.027082 23 1 0 2.198171 -0.000235 1.464684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513758 0.000000 3 C 2.532847 2.674426 0.000000 4 C 1.541942 2.532845 1.513781 0.000000 5 H 1.106468 2.164961 3.290069 2.182386 0.000000 6 H 1.110259 2.138130 3.280040 2.190840 1.768452 7 H 2.182399 3.290098 2.165007 1.106459 2.294883 8 H 2.190847 3.280015 2.138128 1.110268 2.904562 9 C 2.532642 1.447804 2.394274 2.917349 2.996827 10 H 3.466535 2.198112 3.404424 3.989177 3.771549 11 C 2.917311 2.394227 1.447858 2.532670 3.478649 12 H 3.989122 3.404380 2.198145 3.466539 4.474721 13 H 3.509866 3.763064 1.091662 2.200444 4.212691 14 H 2.200460 1.091637 3.763010 3.509856 2.572834 15 C 3.093174 2.793116 1.962506 2.700066 4.161571 16 H 4.061909 3.605938 2.377795 3.501740 5.084279 17 C 2.700577 1.963128 2.792754 3.093218 3.732772 18 H 3.502043 2.378099 3.605189 4.061704 4.421268 19 O 3.492807 3.694433 2.725128 2.934639 4.562222 20 O 2.935390 2.725479 3.694449 3.493291 3.934603 21 C 3.337819 3.633264 3.633285 3.337829 4.360008 22 H 4.413810 4.606548 4.606420 4.413730 5.420705 23 H 3.023317 3.755144 3.755546 3.023595 3.896945 6 7 8 9 10 6 H 0.000000 7 H 2.904522 0.000000 8 H 2.313388 1.768444 0.000000 9 C 3.425638 3.478758 3.857517 0.000000 10 H 4.307646 4.474871 4.939817 1.084501 0.000000 11 C 3.857511 2.996901 3.425660 1.359626 2.147523 12 H 4.939804 3.771583 4.307661 2.147526 2.526965 13 H 4.170952 2.572651 2.485675 3.370870 4.300918 14 H 2.485571 4.212813 4.170831 2.183957 2.498875 15 C 3.315637 3.732194 2.752516 2.965831 3.817056 16 H 4.382374 4.420876 3.584419 3.400344 4.095821 17 C 2.753205 4.161651 3.315541 2.605515 3.292228 18 H 3.585085 5.084084 4.382167 2.797121 3.135221 19 O 3.350075 3.933734 2.416648 4.193098 5.125193 20 O 2.417732 4.562767 3.350530 3.797193 4.515235 21 C 2.757178 4.359986 2.757142 4.570360 5.457431 22 H 3.755554 5.420572 3.755360 5.522367 6.342940 23 H 2.274617 3.897222 2.275138 4.817990 5.777991 11 12 13 14 15 11 C 0.000000 12 H 1.084494 0.000000 13 H 2.183939 2.498800 0.000000 14 H 3.370848 4.300912 4.849171 0.000000 15 C 2.605410 3.292128 2.447141 3.626108 0.000000 16 H 2.797585 3.135706 2.513454 4.431699 1.081865 17 C 2.965589 3.816710 3.625850 2.447614 1.476143 18 H 3.399501 4.094803 4.431042 2.513884 2.285799 19 O 3.797220 4.515393 2.926861 4.454924 1.423931 20 O 4.193017 5.125005 4.455145 2.926863 2.337005 21 C 4.570396 5.457504 4.104181 4.103790 2.338291 22 H 5.522346 6.342928 4.966490 4.966308 3.083646 23 H 4.818170 5.778276 4.231495 4.230567 3.002388 16 17 18 19 20 16 H 0.000000 17 C 2.285723 0.000000 18 H 2.746555 1.081834 0.000000 19 O 2.053664 2.336948 3.256953 0.000000 20 O 3.256703 1.423843 2.053653 2.326338 0.000000 21 C 3.202654 2.338199 3.202822 1.448733 1.448746 22 H 3.733245 3.083595 3.733620 2.071554 2.071544 23 H 3.957587 3.002245 3.957536 2.082463 2.082469 21 22 23 21 C 0.000000 22 H 1.098471 0.000000 23 H 1.098046 1.859981 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): 1.9171343 1.1131104 1.0353897 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 384.1315425721 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332499528031E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063078 -0.000096280 0.001576732 2 6 0.052000686 0.012076519 -0.023669913 3 6 0.052011848 -0.012080901 -0.023656907 4 6 -0.001069248 0.000095838 0.001584770 5 1 -0.000815170 -0.000419514 -0.001071413 6 1 -0.000310711 0.000237840 0.001272893 7 1 -0.000817645 0.000417516 -0.001072263 8 1 -0.000312184 -0.000236809 0.001276182 9 6 -0.004505704 0.007970712 -0.006686476 10 1 -0.002280846 -0.000894883 0.002838460 11 6 -0.004498040 -0.007970071 -0.006679728 12 1 -0.002279689 0.000897489 0.002837820 13 1 0.000195169 -0.000405570 -0.000260755 14 1 0.000196441 0.000405527 -0.000262981 15 6 -0.042723664 0.020306109 0.031846192 16 1 0.003108809 -0.002772276 -0.002032233 17 6 -0.042720747 -0.020308123 0.031872275 18 1 0.003109821 0.002769522 -0.002034739 19 8 -0.001402277 -0.001693898 -0.002499053 20 8 -0.001400002 0.001699335 -0.002493281 21 6 -0.004035526 0.000001239 -0.002273007 22 1 -0.000345490 0.000000433 -0.000292435 23 1 -0.000042750 0.000000248 -0.000120139 ------------------------------------------------------------------- Cartesian Forces: Max 0.052011848 RMS 0.014097662 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 = 0.000010981 at pt 45 Maximum DWI gradient std dev = 0.003256766 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28839 # 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 -0.725656 -0.770525 1.458440 2 6 0 -1.012480 -1.333189 0.079757 3 6 0 -1.012346 1.333156 0.078784 4 6 0 -0.725576 0.771450 1.457896 5 1 0 -1.456001 -1.148403 2.197686 6 1 0 0.263389 -1.155266 1.785232 7 1 0 -1.455826 1.149950 2.196904 8 1 0 0.263536 1.156321 1.784362 9 6 0 -2.055320 -0.677780 -0.698271 10 1 0 -2.689120 -1.267590 -1.350654 11 6 0 -2.055296 0.677205 -0.698746 12 1 0 -2.689108 1.266588 -1.351493 13 1 0 -0.954882 2.422905 0.022470 14 1 0 -0.954695 -2.422924 0.024031 15 6 0 0.526553 0.744360 -0.916747 16 1 0 0.434758 1.362472 -1.802609 17 6 0 0.526607 -0.744453 -0.916713 18 1 0 0.434214 -1.362753 -1.802342 19 8 0 1.676542 1.162668 -0.182647 20 8 0 1.676650 -1.162825 -0.182908 21 6 0 2.335186 -0.000103 0.374628 22 1 0 3.376940 -0.000031 0.025896 23 1 0 2.197982 -0.000234 1.464198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516451 0.000000 3 C 2.532018 2.666345 0.000000 4 C 1.541975 2.532012 1.516477 0.000000 5 H 1.105749 2.171745 3.293131 2.183264 0.000000 6 H 1.110418 2.137321 3.275929 2.190304 1.768181 7 H 2.183278 3.293152 2.171790 1.105740 2.298354 8 H 2.190310 3.275905 2.137322 1.110427 2.905064 9 C 2.535352 1.456847 2.394884 2.918483 2.994534 10 H 3.463130 2.204881 3.408628 3.987624 3.758391 11 C 2.918444 2.394831 1.456904 2.535378 3.475819 12 H 3.987567 3.408577 2.204916 3.463133 4.466475 13 H 3.508923 3.756972 1.092715 2.200076 4.211522 14 H 2.200094 1.092688 3.756922 3.508916 2.569141 15 C 3.082923 2.770893 1.925090 2.684677 4.148827 16 H 4.065793 3.592268 2.373733 3.510923 5.087418 17 C 2.685180 1.925707 2.770532 3.082968 3.713944 18 H 3.511229 2.374045 3.591531 4.065598 4.429342 19 O 3.492987 3.678178 2.706942 2.935065 4.562878 20 O 2.935813 2.707293 3.678193 3.493472 3.934582 21 C 3.337207 3.615374 3.615395 3.337219 4.360645 22 H 4.413291 4.587724 4.587594 4.413213 5.421507 23 H 3.023416 3.741726 3.742127 3.023695 3.899729 6 7 8 9 10 6 H 0.000000 7 H 2.905029 0.000000 8 H 2.311587 1.768173 0.000000 9 C 3.431062 3.475922 3.860633 0.000000 10 H 4.308562 4.466619 4.941847 1.084058 0.000000 11 C 3.860621 2.994603 3.431087 1.354985 2.146845 12 H 4.941827 3.758419 4.308579 2.146847 2.534178 13 H 4.170709 2.568954 2.488582 3.368186 4.302651 14 H 2.488476 4.211644 4.170593 2.186006 2.496554 15 C 3.313386 3.713375 2.744974 2.955720 3.817954 16 H 4.386454 4.428948 3.596968 3.403334 4.108541 17 C 2.745643 4.148905 3.313300 2.592008 3.286773 18 H 3.597626 5.087229 4.386264 2.808191 3.157260 19 O 3.352964 3.933721 2.421932 4.192841 5.131218 20 O 2.423002 4.563424 3.353428 3.798482 4.520459 21 C 2.759809 4.360629 2.759783 4.570219 5.461389 22 H 3.758195 5.421380 3.758010 5.522066 6.348124 23 H 2.275920 3.900013 2.276446 4.819328 5.780428 11 12 13 14 15 11 C 0.000000 12 H 1.084052 0.000000 13 H 2.185985 2.496474 0.000000 14 H 3.368164 4.302644 4.845829 0.000000 15 C 2.591906 3.286670 2.427815 3.620890 0.000000 16 H 2.808643 3.157727 2.527158 4.426784 1.084085 17 C 2.955476 3.817609 3.620639 2.428274 1.488814 18 H 3.402500 4.107533 4.426141 2.527581 2.287516 19 O 3.798506 4.520608 2.924835 4.452257 1.427011 20 O 4.192758 5.131031 4.452482 2.924833 2.344909 21 C 4.570253 5.461459 4.101162 4.100768 2.343721 22 H 5.522041 6.348107 4.963397 4.963212 3.093121 23 H 4.819504 5.780709 4.229744 4.228816 3.002831 16 17 18 19 20 16 H 0.000000 17 C 2.287440 0.000000 18 H 2.725225 1.084053 0.000000 19 O 2.050908 2.344849 3.247236 0.000000 20 O 3.246976 1.426921 2.050899 2.325492 0.000000 21 C 3.195090 2.343625 3.195263 1.447896 1.447908 22 H 3.722402 3.093069 3.722781 2.070437 2.070428 23 H 3.954485 3.002681 3.954443 2.082388 2.082393 21 22 23 21 C 0.000000 22 H 1.098574 0.000000 23 H 1.098174 1.859745 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): 1.9215243 1.1167166 1.0380476 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 384.3545590108 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424333850182E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723647 -0.000013150 0.001065345 2 6 0.053953059 0.013189642 -0.025887832 3 6 0.053956909 -0.013192677 -0.025869256 4 6 -0.000730043 0.000012368 0.001073499 5 1 -0.000995517 -0.000494063 -0.001378620 6 1 -0.000393026 0.000236949 0.001475445 7 1 -0.000997939 0.000491834 -0.001379393 8 1 -0.000394491 -0.000235735 0.001478593 9 6 -0.003461042 0.006323045 -0.006118919 10 1 -0.002366035 -0.000966969 0.003128042 11 6 -0.003451839 -0.006321160 -0.006113436 12 1 -0.002364603 0.000969949 0.003127247 13 1 0.000435437 -0.000512943 -0.000365966 14 1 0.000436790 0.000512912 -0.000368329 15 6 -0.044560747 0.019371855 0.033847326 16 1 0.002748780 -0.002959309 -0.001620482 17 6 -0.044565166 -0.019377523 0.033878559 18 1 0.002750168 0.002956767 -0.001622885 19 8 -0.002093915 -0.001825292 -0.002676238 20 8 -0.002090886 0.001831508 -0.002670630 21 6 -0.004638162 0.000001238 -0.002534459 22 1 -0.000396673 0.000000438 -0.000331598 23 1 -0.000057411 0.000000316 -0.000136014 ------------------------------------------------------------------- Cartesian Forces: Max 0.053956909 RMS 0.014669431 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 = 0.000007960 at pt 45 Maximum DWI gradient std dev = 0.002424824 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54605 # 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 -0.725826 -0.770516 1.458675 2 6 0 -0.995573 -1.328967 0.071474 3 6 0 -0.995440 1.328933 0.070507 4 6 0 -0.725748 0.771441 1.458134 5 1 0 -1.460012 -1.150340 2.192059 6 1 0 0.261794 -1.154426 1.791007 7 1 0 -1.459846 1.151879 2.191275 8 1 0 0.261935 1.155486 1.790149 9 6 0 -2.056221 -0.676015 -0.700063 10 1 0 -2.697994 -1.271312 -1.338713 11 6 0 -2.056193 0.675441 -0.700537 12 1 0 -2.697977 1.270321 -1.339556 13 1 0 -0.952805 2.420898 0.020918 14 1 0 -0.952613 -2.420917 0.022469 15 6 0 0.512577 0.750166 -0.906005 16 1 0 0.444089 1.351539 -1.808113 17 6 0 0.512628 -0.750261 -0.905960 18 1 0 0.443550 -1.351828 -1.807855 19 8 0 1.675969 1.162232 -0.183284 20 8 0 1.676078 -1.162387 -0.183543 21 6 0 2.333662 -0.000103 0.373809 22 1 0 3.375382 -0.000030 0.024606 23 1 0 2.197737 -0.000233 1.463670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519526 0.000000 3 C 2.531282 2.657900 0.000000 4 C 1.541956 2.531273 1.519553 0.000000 5 H 1.105056 2.178186 3.295998 2.184269 0.000000 6 H 1.110506 2.137342 3.272282 2.189750 1.767901 7 H 2.184282 3.296013 2.178228 1.105047 2.302219 8 H 2.189755 3.272259 2.137346 1.110515 2.905764 9 C 2.537525 1.465124 2.395590 2.919435 2.990789 10 H 3.459136 2.211377 3.412605 3.985593 3.743472 11 C 2.919394 2.395530 1.465182 2.537551 3.472178 12 H 3.985535 3.412547 2.211412 3.459138 4.456956 13 H 3.507675 3.750449 1.093921 2.199512 4.210089 14 H 2.199532 1.093893 3.750403 3.507670 2.564944 15 C 3.072104 2.748231 1.887502 2.668905 4.135339 16 H 4.067397 3.576392 2.366848 3.517585 5.087865 17 C 2.669396 1.888107 2.747873 3.072148 3.694468 18 H 3.517894 2.367165 3.575670 4.067212 4.434349 19 O 3.492873 3.661709 2.688611 2.935169 4.563400 20 O 2.935913 2.688959 3.661725 3.493359 3.934297 21 C 3.336306 3.597373 3.597395 3.336320 4.361312 22 H 4.412494 4.568755 4.568625 4.412418 5.422370 23 H 3.023340 3.728402 3.728803 3.023620 3.902874 6 7 8 9 10 6 H 0.000000 7 H 2.905735 0.000000 8 H 2.309912 1.767894 0.000000 9 C 3.436205 3.472275 3.863858 0.000000 10 H 4.309195 4.457093 4.943714 1.083571 0.000000 11 C 3.863841 2.990853 3.436231 1.351455 2.146864 12 H 4.943689 3.743496 4.309213 2.146864 2.541633 13 H 4.170300 2.564751 2.491394 3.365740 4.304265 14 H 2.491287 4.210210 4.170189 2.187393 2.494146 15 C 3.311229 3.693910 2.737947 2.945356 3.818557 16 H 4.389392 4.433953 3.608200 3.404453 4.119754 17 C 2.738595 4.135415 3.311151 2.578157 3.281290 18 H 3.608852 5.087681 4.389218 2.816519 3.177401 19 O 3.356281 3.933443 2.427751 4.192309 5.136994 20 O 2.428809 4.563947 3.356754 3.799132 4.525350 21 C 2.762888 4.361302 2.762871 4.569588 5.465004 22 H 3.761281 5.422248 3.761104 5.521269 6.353007 23 H 2.277540 3.903164 2.278070 4.820227 5.782489 11 12 13 14 15 11 C 0.000000 12 H 1.083565 0.000000 13 H 2.187369 2.494061 0.000000 14 H 3.365718 4.304259 4.841815 0.000000 15 C 2.578058 3.281186 2.407878 3.614500 0.000000 16 H 2.816957 3.177848 2.537754 4.419642 1.086342 17 C 2.945109 3.818211 3.614256 2.408320 1.500426 18 H 3.403628 4.118757 4.419013 2.538170 2.288335 19 O 3.799152 4.525489 2.921710 4.448678 1.430247 20 O 4.192224 5.136807 4.448905 2.921704 2.352348 21 C 4.569618 5.465069 4.097151 4.096753 2.348867 22 H 5.521241 6.352984 4.959244 4.959056 3.102335 23 H 4.820400 5.782767 4.227212 4.226284 3.003036 16 17 18 19 20 16 H 0.000000 17 C 2.288261 0.000000 18 H 2.703367 1.086310 0.000000 19 O 2.047788 2.352287 3.237065 0.000000 20 O 3.236796 1.430157 2.047779 2.324619 0.000000 21 C 3.187194 2.348768 3.187372 1.447044 1.447053 22 H 3.711883 3.102283 3.712265 2.069317 2.069308 23 H 3.950587 3.002879 3.950552 2.082312 2.082317 21 22 23 21 C 0.000000 22 H 1.098691 0.000000 23 H 1.098305 1.859503 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): 1.9263958 1.1205746 1.0408412 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 384.6096337904 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518381331442E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.83D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357466 0.000062451 0.000430167 2 6 0.054379113 0.013842234 -0.027214206 3 6 0.054373885 -0.013842927 -0.027189288 4 6 -0.000364184 -0.000063613 0.000438662 5 1 -0.001160094 -0.000546603 -0.001669363 6 1 -0.000476390 0.000216198 0.001637082 7 1 -0.001162429 0.000544132 -0.001669966 8 1 -0.000477831 -0.000214818 0.001640028 9 6 -0.002300683 0.004861825 -0.005392461 10 1 -0.002370250 -0.001006493 0.003349533 11 6 -0.002290671 -0.004858662 -0.005388150 12 1 -0.002368627 0.001009755 0.003348578 13 1 0.000682679 -0.000600963 -0.000470493 14 1 0.000684062 0.000601007 -0.000472952 15 6 -0.044981846 0.017915558 0.034861723 16 1 0.002272844 -0.003032530 -0.001171090 17 6 -0.044994547 -0.017925491 0.034898136 18 1 0.002274422 0.003030148 -0.001173095 19 8 -0.002846088 -0.001901024 -0.002781110 20 8 -0.002842722 0.001907772 -0.002775465 21 6 -0.005155873 0.000001237 -0.002723510 22 1 -0.000442233 0.000000415 -0.000363759 23 1 -0.000075071 0.000000393 -0.000148998 ------------------------------------------------------------------- Cartesian Forces: Max 0.054379113 RMS 0.014829422 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 = 0.000006224 at pt 45 Maximum DWI gradient std dev = 0.001904831 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80373 # 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 -0.725883 -0.770485 1.458701 2 6 0 -0.978719 -1.324607 0.062900 3 6 0 -0.978589 1.324574 0.061942 4 6 0 -0.725807 0.771410 1.458163 5 1 0 -1.464604 -1.152432 2.185404 6 1 0 0.259894 -1.153693 1.797311 7 1 0 -1.464447 1.153961 2.184618 8 1 0 0.260031 1.154758 1.796464 9 6 0 -2.056755 -0.674670 -0.701617 10 1 0 -2.706774 -1.275135 -1.326054 11 6 0 -2.056724 0.674097 -0.702090 12 1 0 -2.706749 1.274156 -1.326900 13 1 0 -0.949832 2.418601 0.018990 14 1 0 -0.949635 -2.418620 0.020532 15 6 0 0.498646 0.755474 -0.895078 16 1 0 0.451561 1.340470 -1.811932 17 6 0 0.498692 -0.755573 -0.895021 18 1 0 0.451028 -1.340768 -1.811680 19 8 0 1.675217 1.161784 -0.183939 20 8 0 1.675326 -1.161938 -0.184197 21 6 0 2.331988 -0.000102 0.372941 22 1 0 3.373664 -0.000028 0.023208 23 1 0 2.197422 -0.000231 1.463099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522904 0.000000 3 C 2.530625 2.649180 0.000000 4 C 1.541895 2.530614 1.522931 0.000000 5 H 1.104396 2.184205 3.298614 2.185376 0.000000 6 H 1.110523 2.138120 3.269121 2.189212 1.767629 7 H 2.185389 3.298624 2.184244 1.104388 2.306393 8 H 2.189217 3.269097 2.138125 1.110532 2.906676 9 C 2.539168 1.472775 2.396339 2.920140 2.985597 10 H 3.454483 2.217614 3.416378 3.983018 3.726711 11 C 2.920098 2.396272 1.472834 2.539193 3.467626 12 H 3.982959 3.416314 2.217649 3.454484 4.446069 13 H 3.506165 3.743577 1.095248 2.198783 4.208399 14 H 2.198805 1.095220 3.743535 3.506162 2.560292 15 C 3.060767 2.725264 1.849861 2.652787 4.121143 16 H 4.066883 3.558557 2.357326 3.521866 5.085758 17 C 2.653264 1.850447 2.724913 3.060808 3.674377 18 H 3.522176 2.357644 3.557852 4.066707 4.436416 19 O 3.492450 3.645057 2.670139 2.934928 4.563754 20 O 2.935668 2.670481 3.645077 3.492938 3.933733 21 C 3.335107 3.579276 3.579303 3.335124 4.361995 22 H 4.411409 4.549650 4.549525 4.411335 5.423280 23 H 3.023081 3.715158 3.715561 3.023363 3.906370 6 7 8 9 10 6 H 0.000000 7 H 2.906652 0.000000 8 H 2.308452 1.767622 0.000000 9 C 3.441071 3.467719 3.867132 0.000000 10 H 4.309440 4.446200 4.945344 1.083053 0.000000 11 C 3.867111 2.985657 3.441099 1.348767 2.147417 12 H 4.945313 3.726731 4.309460 2.147415 2.549291 13 H 4.169791 2.560096 2.494089 3.363462 4.305772 14 H 2.493982 4.208520 4.169684 2.188282 2.491664 15 C 3.309212 3.673833 2.731439 2.934760 3.818878 16 H 4.391380 4.436021 3.618244 3.403709 4.129472 17 C 2.732064 4.121215 3.309141 2.564032 3.275782 18 H 3.618887 5.085579 4.391222 2.822215 3.195599 19 O 3.360048 3.932888 2.434090 4.191440 5.142455 20 O 2.435136 4.564301 3.360529 3.799155 4.529840 21 C 2.766438 4.361990 2.766429 4.568455 5.468218 22 H 3.764831 5.423164 3.764662 5.519960 6.357525 23 H 2.279514 3.906665 2.280047 4.820673 5.784106 11 12 13 14 15 11 C 0.000000 12 H 1.083048 0.000000 13 H 2.188255 2.491573 0.000000 14 H 3.363440 4.305766 4.837222 0.000000 15 C 2.563939 3.275677 2.387384 3.607040 0.000000 16 H 2.822640 3.196026 2.545299 4.410446 1.088604 17 C 2.934507 3.818531 3.606802 2.387805 1.511048 18 H 3.402894 4.128486 4.409832 2.545707 2.288375 19 O 3.799171 4.529969 2.917473 4.444204 1.433571 20 O 4.191352 5.142267 4.444435 2.917462 2.359321 21 C 4.568482 5.468279 4.092158 4.091757 2.353701 22 H 5.519929 6.357497 4.954030 4.953838 3.111231 23 H 4.820842 5.784381 4.223910 4.222982 3.002987 16 17 18 19 20 16 H 0.000000 17 C 2.288306 0.000000 18 H 2.681238 1.088572 0.000000 19 O 2.044412 2.359260 3.226600 0.000000 20 O 3.226324 1.433482 2.044404 2.323722 0.000000 21 C 3.179120 2.353601 3.179302 1.446183 1.446191 22 H 3.701804 3.111182 3.702188 2.068198 2.068188 23 H 3.946053 3.002825 3.946025 2.082237 2.082242 21 22 23 21 C 0.000000 22 H 1.098818 0.000000 23 H 1.098433 1.859256 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): 1.9317351 1.1246839 1.0437719 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 384.8964766199 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612345983729E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007440 0.000125141 -0.000266078 2 6 0.053564269 0.014041061 -0.027689527 3 6 0.053548594 -0.014038547 -0.027657812 4 6 -0.000014622 -0.000126680 -0.000256984 5 1 -0.001303106 -0.000575659 -0.001930627 6 1 -0.000557976 0.000179698 0.001755636 7 1 -0.001305307 0.000572937 -0.001930951 8 1 -0.000559381 -0.000178175 0.001758316 9 6 -0.001128157 0.003669644 -0.004596570 10 1 -0.002312256 -0.001018944 0.003511761 11 6 -0.001118072 -0.003665194 -0.004593240 12 1 -0.002310528 0.001022397 0.003510641 13 1 0.000915520 -0.000661936 -0.000566916 14 1 0.000916924 0.000662125 -0.000569442 15 6 -0.044205222 0.016172753 0.035003487 16 1 0.001751843 -0.003013778 -0.000742834 17 6 -0.044226720 -0.016187351 0.035045062 18 1 0.001753382 0.003011432 -0.000744206 19 8 -0.003618403 -0.001926589 -0.002824786 20 8 -0.003615103 0.001933593 -0.002818945 21 6 -0.005590696 0.000001233 -0.002846855 22 1 -0.000482482 0.000000364 -0.000389866 23 1 -0.000095061 0.000000474 -0.000159264 ------------------------------------------------------------------- Cartesian Forces: Max 0.053564269 RMS 0.014643154 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= -0.0010561478 Current lowest Hessian eigenvalue = 0.0006212026 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579232 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06141 # 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 -0.725836 -0.770436 1.458502 2 6 0 -0.961920 -1.320156 0.054110 3 6 0 -0.961797 1.320124 0.053163 4 6 0 -0.725762 0.771360 1.457967 5 1 0 -1.469800 -1.154638 2.177684 6 1 0 0.257655 -1.153107 1.804128 7 1 0 -1.469650 1.156157 2.176898 8 1 0 0.257786 1.154178 1.803290 9 6 0 -2.056931 -0.673638 -0.702946 10 1 0 -2.715438 -1.279049 -1.312601 11 6 0 -2.056897 0.673066 -0.703418 12 1 0 -2.715407 1.278084 -1.313453 13 1 0 -0.945962 2.416073 0.016677 14 1 0 -0.945759 -2.416090 0.018210 15 6 0 0.484820 0.760320 -0.883993 16 1 0 0.457223 1.329339 -1.814268 17 6 0 0.484858 -0.760425 -0.883922 18 1 0 0.456695 -1.329647 -1.814020 19 8 0 1.674264 1.161326 -0.184612 20 8 0 1.674374 -1.161478 -0.184868 21 6 0 2.330151 -0.000102 0.372023 22 1 0 3.371766 -0.000027 0.021689 23 1 0 2.197020 -0.000229 1.462483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526514 0.000000 3 C 2.530039 2.640280 0.000000 4 C 1.541796 2.530024 1.526541 0.000000 5 H 1.103774 2.189728 3.300925 2.186562 0.000000 6 H 1.110472 2.139587 3.266467 2.188723 1.767384 7 H 2.186576 3.300931 2.189760 1.103767 2.310795 8 H 2.188728 3.266441 2.139594 1.110480 2.907810 9 C 2.540284 1.479922 2.397104 2.920543 2.978946 10 H 3.449089 2.223604 3.419981 3.979829 3.707990 11 C 2.920500 2.397031 1.479981 2.540308 3.462071 12 H 3.979769 3.419911 2.223636 3.449090 4.433702 13 H 3.504447 3.736450 1.096670 2.197927 4.206463 14 H 2.197950 1.096642 3.736412 3.504445 2.555232 15 C 3.048964 2.702124 1.812276 2.636362 4.106272 16 H 4.064444 3.539015 2.345422 3.523963 5.081264 17 C 2.636821 1.812835 2.701781 3.049001 3.653700 18 H 3.524271 2.345733 3.538330 4.064275 4.435731 19 O 3.491705 3.628251 2.651522 2.934325 4.563909 20 O 2.935061 2.651855 3.628279 3.492195 3.932878 21 C 3.333603 3.561088 3.561122 3.333622 4.362682 22 H 4.410023 4.530412 4.530294 4.409951 5.424224 23 H 3.022635 3.701975 3.702383 3.022917 3.910210 6 7 8 9 10 6 H 0.000000 7 H 2.907789 0.000000 8 H 2.307285 1.767378 0.000000 9 C 3.445667 3.462160 3.870406 0.000000 10 H 4.309193 4.433827 4.946659 1.082513 0.000000 11 C 3.870380 2.979003 3.445694 1.346704 2.148380 12 H 4.946625 3.708009 4.309213 2.148377 2.557133 13 H 4.169258 2.555033 2.496672 3.361312 4.307198 14 H 2.496564 4.206584 4.169154 2.188815 2.489113 15 C 3.307386 3.653176 2.725464 2.923955 3.818951 16 H 4.392625 4.435340 3.627282 3.401165 4.137770 17 C 2.726065 4.106337 3.307321 2.549701 3.270265 18 H 3.627916 5.081088 4.392480 2.825446 3.211916 19 O 3.364293 3.932042 2.440945 4.190176 5.147551 20 O 2.441981 4.564456 3.364782 3.798556 4.533878 21 C 2.770485 4.362683 2.770485 4.566804 5.470982 22 H 3.768869 5.424113 3.768708 5.518116 6.361626 23 H 2.281882 3.910510 2.282418 4.820649 5.785215 11 12 13 14 15 11 C 0.000000 12 H 1.082508 0.000000 13 H 2.188786 2.489016 0.000000 14 H 3.361289 4.307192 4.832163 0.000000 15 C 2.549618 3.270164 2.366402 3.598627 0.000000 16 H 2.825860 3.212324 2.549956 4.399384 1.090851 17 C 2.923696 3.818601 3.598397 2.366799 1.520745 18 H 3.400359 4.136794 4.398785 2.550353 2.287729 19 O 3.798568 4.533997 2.912127 4.438870 1.436912 20 O 4.190087 5.147363 4.439104 2.912111 2.365824 21 C 4.566829 5.471038 4.086207 4.085801 2.358191 22 H 5.518081 6.361592 4.947761 4.947565 3.119750 23 H 4.820816 5.785486 4.219858 4.218930 3.002667 16 17 18 19 20 16 H 0.000000 17 C 2.287667 0.000000 18 H 2.658987 1.090821 0.000000 19 O 2.040881 2.365766 3.215959 0.000000 20 O 3.215676 1.436825 2.040872 2.322805 0.000000 21 C 3.170985 2.358091 3.171169 1.445319 1.445326 22 H 3.692223 3.119707 3.692608 2.067079 2.067069 23 H 3.941033 3.002500 3.941009 2.082163 2.082168 21 22 23 21 C 0.000000 22 H 1.098952 0.000000 23 H 1.098556 1.859009 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): 1.9375205 1.1290460 1.0468404 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 385.2145882657 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704220018869E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.39D-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 0.000297524 0.000172410 -0.000972500 2 6 0.051629822 0.013782739 -0.027333471 3 6 0.051602846 -0.013776300 -0.027294952 4 6 0.000289710 -0.000174287 -0.000962540 5 1 -0.001420060 -0.000580799 -0.002152263 6 1 -0.000635311 0.000131638 0.001830242 7 1 -0.001422090 0.000577824 -0.002152188 8 1 -0.000636657 -0.000130002 0.001832600 9 6 0.000000545 0.002732986 -0.003773617 10 1 -0.002204514 -0.001007950 0.003617677 11 6 0.000009980 -0.002727259 -0.003771021 12 1 -0.002202788 0.001011513 0.003616387 13 1 0.001118740 -0.000690764 -0.000649135 14 1 0.001120187 0.000691150 -0.000651713 15 6 -0.042336501 0.014256296 0.034308434 16 1 0.001236233 -0.002922245 -0.000369999 17 6 -0.042366893 -0.014275766 0.034354958 18 1 0.001237531 0.002919804 -0.000370592 19 8 -0.004372643 -0.001903843 -0.002812657 20 8 -0.004369751 0.001910814 -0.002806435 21 6 -0.005941933 0.000001194 -0.002909983 22 1 -0.000517208 0.000000293 -0.000410290 23 1 -0.000116768 0.000000555 -0.000166940 ------------------------------------------------------------------- Cartesian Forces: Max 0.051629822 RMS 0.014135591 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387234 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31910 # 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 -0.725695 -0.770372 1.458062 2 6 0 -0.945180 -1.315664 0.045172 3 6 0 -0.945068 1.315635 0.044240 4 6 0 -0.725625 0.771295 1.457530 5 1 0 -1.475645 -1.156921 2.168835 6 1 0 0.255024 -1.152702 1.811466 7 1 0 -1.475503 1.158427 2.168051 8 1 0 0.255150 1.153780 1.810636 9 6 0 -2.056750 -0.672837 -0.704059 10 1 0 -2.723993 -1.283061 -1.298234 11 6 0 -2.056713 0.672268 -0.704529 12 1 0 -2.723956 1.282110 -1.299091 13 1 0 -0.941187 2.413375 0.013971 14 1 0 -0.940979 -2.413391 0.015493 15 6 0 0.471160 0.764729 -0.872775 16 1 0 0.461168 1.318164 -1.815340 17 6 0 0.471186 -0.764841 -0.872688 18 1 0 0.460644 -1.318482 -1.815093 19 8 0 1.673085 1.160860 -0.185306 20 8 0 1.673196 -1.161010 -0.185560 21 6 0 2.328128 -0.000102 0.371052 22 1 0 3.369657 -0.000026 0.020032 23 1 0 2.196511 -0.000227 1.461813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530285 0.000000 3 C 2.529514 2.631299 0.000000 4 C 1.541667 2.529498 1.530311 0.000000 5 H 1.103197 2.194661 3.302870 2.187808 0.000000 6 H 1.110352 2.141691 3.264353 2.188312 1.767186 7 H 2.187821 3.302875 2.194687 1.103190 2.315348 8 H 2.188316 3.264324 2.141700 1.110359 2.909175 9 C 2.540863 1.486661 2.397876 2.920596 2.970781 10 H 3.442850 2.229345 3.423454 3.975940 3.687120 11 C 2.920551 2.397797 1.486719 2.540887 3.455401 12 H 3.975880 3.423378 2.229373 3.442851 4.419691 13 H 3.502582 3.729171 1.098164 2.196988 4.204295 14 H 2.197012 1.098136 3.729139 3.502581 2.549797 15 C 3.036741 2.678933 1.774856 2.619668 4.090744 16 H 4.060269 3.518006 2.331425 3.524092 5.074539 17 C 2.620105 1.775378 2.678603 3.036772 3.632457 18 H 3.524396 2.331723 3.517345 4.060106 4.432493 19 O 3.490624 3.611315 2.632749 2.933339 4.563835 20 O 2.934070 2.633068 3.611354 3.491116 3.931716 21 C 3.331778 3.542802 3.542850 3.331800 4.363364 22 H 4.408318 4.511025 4.510920 4.408250 5.425192 23 H 3.021990 3.688830 3.689244 3.022274 3.914403 6 7 8 9 10 6 H 0.000000 7 H 2.909157 0.000000 8 H 2.306483 1.767181 0.000000 9 C 3.449990 3.455486 3.873642 0.000000 10 H 4.308338 4.419810 4.947582 1.081958 0.000000 11 C 3.873613 2.970837 3.450018 1.345105 2.149665 12 H 4.947545 3.687140 4.308358 2.149662 2.565172 13 H 4.168791 2.549598 2.499162 3.359278 4.308587 14 H 2.499055 4.204414 4.168689 2.189115 2.486497 15 C 3.305815 3.631958 2.720059 2.912969 3.818830 16 H 4.393336 4.432112 3.635543 3.396902 4.144758 17 C 2.720633 4.090801 3.305754 2.535224 3.264784 18 H 3.636164 5.074364 4.393202 2.826398 3.226501 19 O 3.369060 3.930890 2.448341 4.188462 5.152248 20 O 2.449366 4.564381 3.369556 3.797321 4.537423 21 C 2.775075 4.363371 2.775083 4.564602 5.473247 22 H 3.773439 5.425088 3.773286 5.515693 6.365263 23 H 2.284695 3.914708 2.285234 4.820127 5.785748 11 12 13 14 15 11 C 0.000000 12 H 1.081954 0.000000 13 H 2.189085 2.486394 0.000000 14 H 3.359254 4.308581 4.826766 0.000000 15 C 2.535152 3.264689 2.345011 3.589374 0.000000 16 H 2.826801 3.226891 2.551953 4.386624 1.093077 17 C 2.912702 3.818476 3.589153 2.345377 1.529570 18 H 3.396104 4.143792 4.386041 2.552335 2.286447 19 O 3.797329 4.537531 2.905671 4.432710 1.440194 20 O 4.188371 5.152060 4.432949 2.905648 2.371840 21 C 4.564624 5.473299 4.079314 4.078903 2.362288 22 H 5.515656 6.365224 4.940437 4.940236 3.127817 23 H 4.820290 5.786015 4.215076 4.214148 3.002048 16 17 18 19 20 16 H 0.000000 17 C 2.286395 0.000000 18 H 2.636646 1.093049 0.000000 19 O 2.037278 2.371788 3.205207 0.000000 20 O 3.204917 1.440111 2.037266 2.321869 0.000000 21 C 3.162859 2.362192 3.163045 1.444454 1.444459 22 H 3.683140 3.127782 3.683526 2.065956 2.065946 23 H 3.935645 3.001878 3.935624 2.082089 2.082094 21 22 23 21 C 0.000000 22 H 1.099089 0.000000 23 H 1.098672 1.858764 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): 1.9437294 1.1336688 1.0500504 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 385.5637085629 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792069868476E-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-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 0.000535083 0.000202572 -0.001646031 2 6 0.048596459 0.013052299 -0.026144819 3 6 0.048558080 -0.013041490 -0.026100046 4 6 0.000526450 -0.000204711 -0.001634960 5 1 -0.001506922 -0.000561750 -0.002324489 6 1 -0.000706001 0.000075902 0.001860165 7 1 -0.001508744 0.000558524 -0.002323898 8 1 -0.000707273 -0.000074187 0.001862157 9 6 0.001051314 0.002006866 -0.002940339 10 1 -0.002055053 -0.000975129 0.003665337 11 6 0.001059343 -0.001999863 -0.002938226 12 1 -0.002053440 0.000978707 0.003663883 13 1 0.001280878 -0.000683831 -0.000711731 14 1 0.001282396 0.000684460 -0.000714340 15 6 -0.039406063 0.012210736 0.032758201 16 1 0.000761739 -0.002772639 -0.000071912 17 6 -0.039444784 -0.012234978 0.032809048 18 1 0.000762629 0.002769955 -0.000071653 19 8 -0.005069634 -0.001831416 -0.002745299 20 8 -0.005067444 0.001838027 -0.002738539 21 6 -0.006203754 0.000001112 -0.002915763 22 1 -0.000545581 0.000000198 -0.000424770 23 1 -0.000139678 0.000000636 -0.000171976 ------------------------------------------------------------------- Cartesian Forces: Max 0.048596459 RMS 0.013307342 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307785 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57678 # 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 -0.725475 -0.770295 1.457359 2 6 0 -0.928497 -1.311191 0.036153 3 6 0 -0.928401 1.311167 0.035237 4 6 0 -0.725407 0.771218 1.456832 5 1 0 -1.482227 -1.159240 2.158740 6 1 0 0.251925 -1.152518 1.819374 7 1 0 -1.482092 1.160732 2.157959 8 1 0 0.252046 1.153604 1.818552 9 6 0 -2.056195 -0.672210 -0.704951 10 1 0 -2.732470 -1.287190 -1.282757 11 6 0 -2.056156 0.671643 -0.705422 12 1 0 -2.732426 1.286253 -1.283620 13 1 0 -0.935478 2.410582 0.010851 14 1 0 -0.935263 -2.410595 0.012362 15 6 0 0.457735 0.768711 -0.861452 16 1 0 0.463513 1.306899 -1.815371 17 6 0 0.457746 -0.768832 -0.861346 18 1 0 0.462992 -1.307229 -1.815121 19 8 0 1.671645 1.160386 -0.186024 20 8 0 1.671756 -1.160534 -0.186277 21 6 0 2.325882 -0.000101 0.370019 22 1 0 3.367289 -0.000025 0.018206 23 1 0 2.195865 -0.000224 1.461079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534149 0.000000 3 C 2.529050 2.622358 0.000000 4 C 1.541513 2.529031 1.534172 0.000000 5 H 1.102673 2.198882 3.304375 2.189091 0.000000 6 H 1.110162 2.144400 3.262830 2.188007 1.767059 7 H 2.189104 3.304381 2.198898 1.102666 2.319972 8 H 2.188012 3.262797 2.144410 1.110169 2.910786 9 C 2.540871 1.493062 2.398663 2.920238 2.960974 10 H 3.435615 2.234819 3.426840 3.971233 3.663793 11 C 2.920192 2.398578 1.493117 2.540895 3.447456 12 H 3.971173 3.426759 2.234841 3.435617 4.403781 13 H 3.500638 3.721865 1.099709 2.196021 4.201903 14 H 2.196044 1.099682 3.721838 3.500637 2.544012 15 C 3.024138 2.655810 1.737724 2.602743 4.074556 16 H 4.054528 3.495744 2.315642 3.522471 5.065699 17 C 2.603154 1.738197 2.655496 3.024162 3.610656 18 H 3.522766 2.315918 3.495111 4.054370 4.426889 19 O 3.489186 3.594272 2.613796 2.931943 4.563495 20 O 2.932668 2.614095 3.594328 3.489680 3.930231 21 C 3.329607 3.524401 3.524466 3.329634 4.364036 22 H 4.406268 4.491465 4.491377 4.406203 5.426184 23 H 3.021133 3.675688 3.676112 3.021418 3.918980 6 7 8 9 10 6 H 0.000000 7 H 2.910770 0.000000 8 H 2.306122 1.767055 0.000000 9 C 3.454032 3.447539 3.876809 0.000000 10 H 4.306735 4.403895 4.948023 1.081391 0.000000 11 C 3.876777 2.961032 3.454060 1.343853 2.151219 12 H 4.947983 3.663818 4.306756 2.151214 2.573443 13 H 4.168497 2.543813 2.501598 3.357378 4.310002 14 H 2.501493 4.202021 4.168397 2.189295 2.483813 15 C 3.304589 3.610188 2.715304 2.901826 3.818590 16 H 4.393732 4.426523 3.643298 3.390993 4.150576 17 C 2.715850 4.074604 3.304531 2.520654 3.259411 18 H 3.643905 5.065526 4.393607 2.825249 3.239566 19 O 3.374426 3.929417 2.456346 4.186226 5.156518 20 O 2.457361 4.564042 3.374930 3.795406 4.540431 21 C 2.780286 4.364050 2.780301 4.561786 5.474960 22 H 3.778616 5.426085 3.778471 5.512619 6.368387 23 H 2.288025 3.919289 2.288566 4.819052 5.785620 11 12 13 14 15 11 C 0.000000 12 H 1.081388 0.000000 13 H 2.189263 2.483705 0.000000 14 H 3.357351 4.309994 4.821177 0.000000 15 C 2.520599 3.259326 2.323294 3.579382 0.000000 16 H 2.825645 3.239940 2.551545 4.372293 1.095282 17 C 2.901549 3.818231 3.579172 2.323623 1.537543 18 H 3.390203 4.149619 4.371729 2.551907 2.284522 19 O 3.795411 4.540529 2.898076 4.425746 1.443326 20 O 4.186134 5.156331 4.425992 2.898044 2.377329 21 C 4.561806 5.475008 4.071470 4.071052 2.365918 22 H 5.512580 6.368343 4.932027 4.931818 3.135324 23 H 4.819213 5.785883 4.209567 4.208637 3.001084 16 17 18 19 20 16 H 0.000000 17 C 2.284482 0.000000 18 H 2.614128 1.095256 0.000000 19 O 2.033672 2.377286 3.194358 0.000000 20 O 3.194061 1.443249 2.033658 2.320920 0.000000 21 C 3.154774 2.365827 3.154962 1.443586 1.443589 22 H 3.674503 3.135301 3.674890 2.064818 2.064806 23 H 3.929979 3.000911 3.929962 2.082011 2.082016 21 22 23 21 C 0.000000 22 H 1.099228 0.000000 23 H 1.098779 1.858526 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): 1.9503435 1.1385711 1.0534108 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 385.9441874506 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873911205737E-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=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-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 0.000684060 0.000213373 -0.002247090 2 6 0.044424423 0.011825618 -0.024106271 3 6 0.044375660 -0.011810407 -0.024056618 4 6 0.000674437 -0.000215669 -0.002234735 5 1 -0.001559102 -0.000517710 -0.002435978 6 1 -0.000767530 0.000016098 0.001843731 7 1 -0.001560682 0.000514252 -0.002434762 8 1 -0.000768711 -0.000014341 0.001845325 9 6 0.001996861 0.001442618 -0.002099051 10 1 -0.001868614 -0.000919711 0.003648022 11 6 0.002002738 -0.001434337 -0.002097176 12 1 -0.001867239 0.000923199 0.003646428 13 1 0.001392261 -0.000638264 -0.000749418 14 1 0.001393869 0.000639151 -0.000752023 15 6 -0.035396980 0.010045848 0.030296169 16 1 0.000353777 -0.002574223 0.000141037 17 6 -0.035442484 -0.010074329 0.030350014 18 1 0.000354164 0.002571166 0.000142133 19 8 -0.005665191 -0.001704340 -0.002618865 20 8 -0.005663924 0.001710241 -0.002611399 21 6 -0.006362453 0.000000969 -0.002863065 22 1 -0.000565975 0.000000084 -0.000432302 23 1 -0.000163365 0.000000715 -0.000174105 ------------------------------------------------------------------- Cartesian Forces: Max 0.044424423 RMS 0.012144781 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351467 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83447 # 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 -0.725192 -0.770210 1.456361 2 6 0 -0.911873 -1.306815 0.027122 3 6 0 -0.911798 1.306798 0.026227 4 6 0 -0.725129 0.771132 1.455839 5 1 0 -1.489698 -1.161549 2.147199 6 1 0 0.248236 -1.152603 1.827961 7 1 0 -1.489571 1.163024 2.146426 8 1 0 0.248351 1.153697 1.827146 9 6 0 -2.055228 -0.671714 -0.705603 10 1 0 -2.740933 -1.291466 -1.265857 11 6 0 -2.055187 0.671151 -0.706073 12 1 0 -2.740883 1.290545 -1.266728 13 1 0 -0.928756 2.407785 0.007282 14 1 0 -0.928533 -2.407793 0.008781 15 6 0 0.444644 0.772250 -0.850058 16 1 0 0.464381 1.295434 -1.814589 17 6 0 0.444636 -0.772383 -0.849930 18 1 0 0.463860 -1.295779 -1.814332 19 8 0 1.669892 1.159907 -0.186774 20 8 0 1.670003 -1.160054 -0.187025 21 6 0 2.323350 -0.000101 0.368907 22 1 0 3.364590 -0.000025 0.016164 23 1 0 2.195034 -0.000220 1.460263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538024 0.000000 3 C 2.528649 2.613612 0.000000 4 C 1.541342 2.528629 1.538042 0.000000 5 H 1.102213 2.202206 3.305333 2.190388 0.000000 6 H 1.109898 2.147709 3.261990 2.187846 1.767033 7 H 2.190401 3.305342 2.202212 1.102207 2.324572 8 H 2.187850 3.261951 2.147719 1.109905 2.912664 9 C 2.540234 1.499167 2.399482 2.919384 2.949279 10 H 3.427154 2.239975 3.430187 3.965526 3.637501 11 C 2.919337 2.399393 1.499216 2.540259 3.437983 12 H 3.965468 3.430102 2.239988 3.427160 4.385559 13 H 3.498703 3.714691 1.101281 2.195089 4.199291 14 H 2.195111 1.101257 3.714669 3.498701 2.537886 15 C 3.011190 2.632887 1.701044 2.585639 4.057685 16 H 4.047355 3.472416 2.298391 3.519308 5.054795 17 C 2.586016 1.701457 2.632595 3.011205 3.588298 18 H 3.519588 2.298634 3.471815 4.047201 4.419065 19 O 3.487359 3.577147 2.594623 2.930093 4.562850 20 O 2.930811 2.594896 3.577224 3.487856 3.928399 21 C 3.327046 3.505851 3.505937 3.327078 4.364702 22 H 4.403825 4.471684 4.471620 4.403766 5.427206 23 H 3.020036 3.662506 3.662944 3.020323 3.924005 6 7 8 9 10 6 H 0.000000 7 H 2.912648 0.000000 8 H 2.306300 1.767031 0.000000 9 C 3.457767 3.438066 3.879874 0.000000 10 H 4.304198 4.385669 4.947858 1.080818 0.000000 11 C 3.879841 2.949340 3.457794 1.342864 2.153014 12 H 4.947818 3.637535 4.304219 2.153008 2.582011 13 H 4.168519 2.537692 2.504042 3.355660 4.311533 14 H 2.503938 4.199407 4.168419 2.189465 2.481064 15 C 3.303850 3.587869 2.711356 2.890546 3.818338 16 H 4.394062 4.418721 3.650889 3.383481 4.155381 17 C 2.711871 4.057721 3.303793 2.506050 3.254273 18 H 3.651479 5.054622 4.393944 2.822152 3.251390 19 O 3.380528 3.927599 2.465094 4.183365 5.160332 20 O 2.466100 4.563397 3.381038 3.792723 4.542852 21 C 2.786253 4.364722 2.786276 4.558244 5.476042 22 H 3.784536 5.427115 3.784399 5.508770 6.370934 23 H 2.291989 3.924317 2.292532 4.817324 5.784705 11 12 13 14 15 11 C 0.000000 12 H 1.080815 0.000000 13 H 2.189434 2.480953 0.000000 14 H 3.355631 4.311524 4.815578 0.000000 15 C 2.506015 3.254201 2.301355 3.568738 0.000000 16 H 2.822545 3.251752 2.548994 4.356463 1.097466 17 C 2.890260 3.817974 3.568541 2.301639 1.544633 18 H 3.382699 4.154434 4.355921 2.549328 2.281872 19 O 3.792726 4.542940 2.889261 4.417979 1.446187 20 O 4.183272 5.160147 4.418233 2.889218 2.382208 21 C 4.558262 5.476087 4.062620 4.062194 2.368953 22 H 5.508729 6.370886 4.922444 4.922226 3.142107 23 H 4.817482 5.784966 4.203297 4.202366 2.999693 16 17 18 19 20 16 H 0.000000 17 C 2.281846 0.000000 18 H 2.591213 1.097445 0.000000 19 O 2.030125 2.382178 3.183372 0.000000 20 O 3.183066 1.446118 2.030107 2.319961 0.000000 21 C 3.146718 2.368871 3.146906 1.442709 1.442710 22 H 3.666209 3.142099 3.666597 2.063645 2.063632 23 H 3.924097 2.999519 3.924081 2.081922 2.081929 21 22 23 21 C 0.000000 22 H 1.099367 0.000000 23 H 1.098873 1.858301 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): 1.9573525 1.1437900 1.0569395 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 386.3573706259 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.947643428162E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-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 0.000719715 0.000200957 -0.002734684 2 6 0.039045199 0.010076163 -0.021195675 3 6 0.038988737 -0.010057163 -0.021143678 4 6 0.000708967 -0.000203271 -0.002721000 5 1 -0.001570145 -0.000446855 -0.002471563 6 1 -0.000816802 -0.000044146 0.001777316 7 1 -0.001571468 0.000443203 -0.002469641 8 1 -0.000817873 0.000045901 0.001778500 9 6 0.002806377 0.000997542 -0.001242817 10 1 -0.001647196 -0.000838082 0.003553050 11 6 0.002809400 -0.000987987 -0.001240923 12 1 -0.001646200 0.000841370 0.003551361 13 1 0.001443156 -0.000551868 -0.000756480 14 1 0.001444849 0.000552983 -0.000759029 15 6 -0.030273793 0.007761523 0.026840345 16 1 0.000031043 -0.002329966 0.000263614 17 6 -0.030323092 -0.007793068 0.026894803 18 1 0.000030925 0.002326461 0.000265435 19 8 -0.006103490 -0.001512934 -0.002424393 20 8 -0.006103243 0.001517749 -0.002416047 21 6 -0.006392097 0.000000747 -0.002745006 22 1 -0.000575567 -0.000000046 -0.000430807 23 1 -0.000187404 0.000000785 -0.000172682 ------------------------------------------------------------------- Cartesian Forces: Max 0.039045199 RMS 0.010628860 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563977 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09214 # 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 -0.724880 -0.770122 1.455008 2 6 0 -0.895314 -1.302656 0.018164 3 6 0 -0.895266 1.302649 0.017293 4 6 0 -0.724822 0.771043 1.454493 5 1 0 -1.498338 -1.163771 2.133871 6 1 0 0.243739 -1.153033 1.837435 7 1 0 -1.498217 1.165226 2.133111 8 1 0 0.243850 1.154136 1.836625 9 6 0 -2.053766 -0.671321 -0.705956 10 1 0 -2.749496 -1.295931 -1.247020 11 6 0 -2.053724 0.670763 -0.706425 12 1 0 -2.749442 1.295027 -1.247900 13 1 0 -0.920856 2.405113 0.003194 14 1 0 -0.920624 -2.405114 0.004679 15 6 0 0.432044 0.775290 -0.838653 16 1 0 0.463884 1.283576 -1.813243 17 6 0 0.432014 -0.775437 -0.838501 18 1 0 0.463361 -1.283942 -1.812975 19 8 0 1.667740 1.159432 -0.187564 20 8 0 1.667851 -1.159577 -0.187811 21 6 0 2.320432 -0.000101 0.367686 22 1 0 3.361441 -0.000026 0.013831 23 1 0 2.193936 -0.000216 1.459335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541804 0.000000 3 C 2.528327 2.605305 0.000000 4 C 1.541166 2.528307 1.541817 0.000000 5 H 1.101840 2.204347 3.305575 2.191663 0.000000 6 H 1.109546 2.151645 3.261996 2.187881 1.767151 7 H 2.191676 3.305591 2.204341 1.101836 2.328997 8 H 2.187884 3.261950 2.151652 1.109553 2.914835 9 C 2.538793 1.504973 2.400369 2.917884 2.935239 10 H 3.417089 2.244711 3.433551 3.958517 3.607393 11 C 2.917837 2.400277 1.505016 2.538819 3.426551 12 H 3.958460 3.433463 2.244714 3.417100 4.364325 13 H 3.496897 3.707887 1.102851 2.194284 4.196451 14 H 2.194303 1.102830 3.707870 3.496894 2.531431 15 C 2.997942 2.610340 1.665084 2.568438 4.040079 16 H 4.038849 3.448198 2.280025 3.514798 5.041779 17 C 2.568777 1.665423 2.610076 2.997948 3.565397 18 H 3.515059 2.280223 3.447637 4.038699 4.409115 19 O 3.485090 3.559978 2.575165 2.927720 4.561840 20 O 2.928428 2.575406 3.560083 3.485590 3.926192 21 C 3.324023 3.487096 3.487212 3.324061 4.365380 22 H 4.400916 4.451610 4.451576 4.400863 5.428290 23 H 3.018652 3.649217 3.649672 3.018942 3.929599 6 7 8 9 10 6 H 0.000000 7 H 2.914817 0.000000 8 H 2.307168 1.767151 0.000000 9 C 3.461129 3.426637 3.882789 0.000000 10 H 4.300434 4.364432 4.946898 1.080244 0.000000 11 C 3.882756 2.935310 3.461155 1.342085 2.155047 12 H 4.946860 3.607443 4.300458 2.155039 2.590958 13 H 4.169067 2.531246 2.506581 3.354225 4.313314 14 H 2.506480 4.196565 4.168966 2.189760 2.478268 15 C 3.303836 3.565016 2.708515 2.879157 3.818234 16 H 4.394652 4.408804 3.658784 3.374354 4.159360 17 C 2.708995 4.040104 3.303779 2.491487 3.249585 18 H 3.659352 5.041607 4.394540 2.817218 3.262345 19 O 3.387608 3.925410 2.474839 4.179712 5.163644 20 O 2.475835 4.562387 3.388124 3.789103 4.544609 21 C 2.793218 4.365408 2.793248 4.553773 5.476369 22 H 3.791440 5.428207 3.791312 5.503926 6.372807 23 H 2.296783 3.929913 2.297327 4.814752 5.782797 11 12 13 14 15 11 C 0.000000 12 H 1.080243 0.000000 13 H 2.189730 2.478155 0.000000 14 H 3.354192 4.313302 4.810226 0.000000 15 C 2.491476 3.249533 2.279335 3.557511 0.000000 16 H 2.817612 3.262699 2.544561 4.339140 1.099633 17 C 2.878860 3.817865 3.557331 2.279567 1.550727 18 H 3.373580 4.158425 4.338623 2.544858 2.278315 19 O 3.789104 4.544689 2.879051 4.409372 1.448594 20 O 4.179620 5.163463 4.409637 2.878995 2.386320 21 C 4.553791 5.476413 4.052635 4.052197 2.371180 22 H 5.503884 6.372756 4.911504 4.911274 3.147890 23 H 4.814908 5.783058 4.196174 4.195239 2.997736 16 17 18 19 20 16 H 0.000000 17 C 2.278305 0.000000 18 H 2.567518 1.099618 0.000000 19 O 2.026700 2.386306 3.172155 0.000000 20 O 3.171839 1.448535 2.026677 2.319009 0.000000 21 C 3.138638 2.371109 3.138828 1.441813 1.441813 22 H 3.658097 3.147901 3.658487 2.062408 2.062393 23 H 3.918031 2.997563 3.918016 2.081812 2.081820 21 22 23 21 C 0.000000 22 H 1.099506 0.000000 23 H 1.098953 1.858104 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): 1.9647534 1.1493924 1.0606684 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 386.8060423982 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000378 0.000000 0.000240 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) = -0.101105032389 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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 0.000608533 0.000158948 -0.003059286 2 6 0.032401690 0.007790981 -0.017409958 3 6 0.032342493 -0.007769756 -0.017359645 4 6 0.000596648 -0.000161115 -0.003044471 5 1 -0.001529641 -0.000346045 -0.002408989 6 1 -0.000849373 -0.000100462 0.001653831 7 1 -0.001530711 0.000342284 -0.002406348 8 1 -0.000850327 0.000102164 0.001654624 9 6 0.003434664 0.000636896 -0.000357875 10 1 -0.001390014 -0.000722750 0.003358930 11 6 0.003434248 -0.000626093 -0.000355721 12 1 -0.001389535 0.000725712 0.003357238 13 1 0.001421752 -0.000423864 -0.000726020 14 1 0.001423473 0.000425122 -0.000728420 15 6 -0.024026989 0.005376014 0.022300659 16 1 -0.000191468 -0.002035282 0.000294104 17 6 -0.024075106 -0.005408511 0.022351894 18 1 -0.000191981 0.002031338 0.000296414 19 8 -0.006305285 -0.001240876 -0.002145913 20 8 -0.006305981 0.001244189 -0.002136510 21 6 -0.006246425 0.000000452 -0.002545718 22 1 -0.000569524 -0.000000184 -0.000416410 23 1 -0.000211140 0.000000837 -0.000166409 ------------------------------------------------------------------- Cartesian Forces: Max 0.032401690 RMS 0.008747854 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002059125 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34979 # 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 -0.724610 -0.770047 1.453194 2 6 0 -0.878849 -1.298934 0.009410 3 6 0 -0.878834 1.298938 0.008566 4 6 0 -0.724559 0.770966 1.452687 5 1 0 -1.508664 -1.165754 2.118172 6 1 0 0.238031 -1.153938 1.848185 7 1 0 -1.508549 1.167183 2.117431 8 1 0 0.238135 1.155053 1.847379 9 6 0 -2.051642 -0.671020 -0.705866 10 1 0 -2.758357 -1.300618 -1.225366 11 6 0 -2.051602 0.670468 -0.706333 12 1 0 -2.758301 1.299733 -1.226257 13 1 0 -0.911451 2.402781 -0.001536 14 1 0 -0.911207 -2.402774 -0.000066 15 6 0 0.420231 0.777701 -0.827381 16 1 0 0.462125 1.271027 -1.811659 17 6 0 0.420174 -0.777868 -0.827201 18 1 0 0.461597 -1.271422 -1.811374 19 8 0 1.665042 1.158980 -0.188404 20 8 0 1.665153 -1.159124 -0.188647 21 6 0 2.316947 -0.000101 0.366311 22 1 0 3.357635 -0.000028 0.011086 23 1 0 2.192406 -0.000210 1.458245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545323 0.000000 3 C 2.528128 2.597872 0.000000 4 C 1.541013 2.528110 1.545329 0.000000 5 H 1.101599 2.204831 3.304819 2.192846 0.000000 6 H 1.109085 2.156279 3.263156 2.188208 1.767478 7 H 2.192859 3.304846 2.204816 1.101596 2.332937 8 H 2.188211 3.263102 2.156283 1.109092 2.917324 9 C 2.536210 1.510411 2.401380 2.915446 2.918009 10 H 3.404749 2.248827 3.436988 3.949654 3.571997 11 C 2.915398 2.401287 1.510444 2.536240 3.412378 12 H 3.949601 3.436900 2.248819 3.404768 4.338828 13 H 3.495424 3.701875 1.104371 2.193744 4.193360 14 H 2.193760 1.104355 3.701864 3.495419 2.524699 15 C 2.984494 2.588482 1.630357 2.551333 4.021683 16 H 4.029092 3.423332 2.261010 3.509164 5.026478 17 C 2.551625 1.630610 2.588252 2.984491 3.542046 18 H 3.509397 2.261152 3.422819 4.028946 4.397093 19 O 3.482301 3.542859 2.555326 2.924710 4.560383 20 O 2.925404 2.555527 3.542998 3.482808 3.923592 21 C 3.320422 3.468063 3.468213 3.320469 4.366127 22 H 4.397423 4.431135 4.431138 4.397380 5.429511 23 H 3.016895 3.635714 3.636189 3.017189 3.935977 6 7 8 9 10 6 H 0.000000 7 H 2.917300 0.000000 8 H 2.308991 1.767479 0.000000 9 C 3.463956 3.412469 3.885445 0.000000 10 H 4.294947 4.338935 4.944800 1.079685 0.000000 11 C 3.885414 2.918094 3.463981 1.341488 2.157331 12 H 4.944766 3.572073 4.294974 2.157323 2.600352 13 H 4.170495 2.524530 2.509354 3.353263 4.315552 14 H 2.509257 4.193471 4.170392 2.190370 2.475494 15 C 3.305008 3.541723 2.707377 2.867702 3.818537 16 H 4.396036 4.396827 3.667721 3.363532 4.162764 17 C 2.707821 4.021698 3.304950 2.477098 3.245745 18 H 3.668263 5.026308 4.395928 2.810517 3.272975 19 O 3.396122 3.922834 2.486059 4.174974 5.166369 20 O 2.487044 4.560930 3.396645 3.784221 4.545574 21 C 2.801639 4.366165 2.801678 4.547997 5.475719 22 H 3.799785 5.429440 3.799666 5.497684 6.373830 23 H 2.302764 3.936293 2.303309 4.810957 5.779523 11 12 13 14 15 11 C 0.000000 12 H 1.079685 0.000000 13 H 2.190341 2.475382 0.000000 14 H 3.353227 4.315537 4.805556 0.000000 15 C 2.477117 3.245718 2.257494 3.545786 0.000000 16 H 2.810914 3.273326 2.538527 4.320269 1.101784 17 C 2.867397 3.818164 3.545628 2.257664 1.555569 18 H 3.362770 4.161844 4.319785 2.538776 2.273513 19 O 3.784222 4.545648 2.867103 4.399843 1.450248 20 O 4.174886 5.166194 4.400122 2.867029 2.389374 21 C 4.548016 5.475764 4.041251 4.040798 2.372216 22 H 5.497645 6.373780 4.898851 4.898604 3.152179 23 H 4.811114 5.779785 4.187990 4.187051 2.994969 16 17 18 19 20 16 H 0.000000 17 C 2.273519 0.000000 18 H 2.542449 1.101775 0.000000 19 O 2.023492 2.389380 3.160564 0.000000 20 O 3.160234 1.450200 2.023462 2.318104 0.000000 21 C 3.130445 2.372160 3.130638 1.440888 1.440885 22 H 3.649926 3.152211 3.650320 2.061059 2.061042 23 H 3.911801 2.994799 3.911788 2.081655 2.081666 21 22 23 21 C 0.000000 22 H 1.099643 0.000000 23 H 1.099014 1.857964 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): 1.9725374 1.1554974 1.0646499 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 387.2947194214 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000458 0.000000 0.000264 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) = -0.106191404981 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-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 0.000301979 0.000078109 -0.003150049 2 6 0.024529958 0.005011695 -0.012822298 3 6 0.024475771 -0.004991054 -0.012779379 4 6 0.000289202 -0.000079959 -0.003134740 5 1 -0.001419089 -0.000211370 -0.002213861 6 1 -0.000857847 -0.000146019 0.001460006 7 1 -0.001419961 0.000207665 -0.002210634 8 1 -0.000858683 0.000147605 0.001460476 9 6 0.003803222 0.000333601 0.000573176 10 1 -0.001092436 -0.000560520 0.003029547 11 6 0.003799089 -0.000321683 0.000575830 12 1 -0.001092596 0.000563040 0.003028013 13 1 0.001311494 -0.000257607 -0.000648873 14 1 0.001313095 0.000258830 -0.000650979 15 6 -0.016769288 0.002976192 0.016619695 16 1 -0.000299817 -0.001675581 0.000235301 17 6 -0.016808985 -0.003006354 0.016662212 18 1 -0.000300466 0.001671383 0.000237708 19 8 -0.006144257 -0.000863016 -0.001756613 20 8 -0.006145517 0.000864367 -0.001745981 21 6 -0.005842668 0.000000131 -0.002234007 22 1 -0.000539238 -0.000000307 -0.000381772 23 1 -0.000232965 0.000000853 -0.000152780 ------------------------------------------------------------------- Cartesian Forces: Max 0.024529958 RMS 0.006525189 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003135922 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60734 # 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 -0.724588 -0.770021 1.450709 2 6 0 -0.862588 -1.296114 0.001112 3 6 0 -0.862612 1.296134 0.000298 4 6 0 -0.724547 0.770939 1.450214 5 1 0 -1.521705 -1.167106 2.099101 6 1 0 0.230265 -1.155580 1.860955 7 1 0 -1.521597 1.168501 2.098392 8 1 0 0.230361 1.156709 1.860152 9 6 0 -2.048515 -0.670816 -0.704945 10 1 0 -2.767853 -1.305463 -1.199323 11 6 0 -2.048480 0.670275 -0.705410 12 1 0 -2.767802 1.304599 -1.200227 13 1 0 -0.899906 2.401233 -0.007121 14 1 0 -0.899648 -2.401214 -0.005669 15 6 0 0.409847 0.779225 -0.816669 16 1 0 0.459251 1.257395 -1.810402 17 6 0 0.409764 -0.779413 -0.816461 18 1 0 0.458718 -1.257829 -1.810095 19 8 0 1.661536 1.158622 -0.189295 20 8 0 1.661646 -1.158766 -0.189532 21 6 0 2.312560 -0.000101 0.364709 22 1 0 3.352791 -0.000031 0.007740 23 1 0 2.190079 -0.000202 1.456910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548273 0.000000 3 C 2.528189 2.592249 0.000000 4 C 1.540959 2.528173 1.548273 0.000000 5 H 1.101584 2.202871 3.302565 2.193749 0.000000 6 H 1.108468 2.161734 3.266088 2.189029 1.768119 7 H 2.193760 3.302606 2.202851 1.101580 2.335607 8 H 2.189031 3.266024 2.161733 1.108475 2.920094 9 C 2.531693 1.515235 2.402630 2.911402 2.895947 10 H 3.388849 2.251925 3.440544 3.937841 3.528687 11 C 2.911355 2.402540 1.515258 2.531728 3.393927 12 H 3.937795 3.440460 2.251906 3.388882 4.306698 13 H 3.494689 3.697545 1.105753 2.193726 4.189970 14 H 2.193735 1.105742 3.697539 3.494683 2.517943 15 C 2.971213 2.568052 1.598055 2.534892 4.002601 16 H 4.018299 3.398419 2.242199 3.502804 5.008653 17 C 2.535133 1.598213 2.567865 2.971206 3.518719 18 H 3.503000 2.242273 3.397964 4.018163 4.383164 19 O 3.478916 3.526072 2.534990 2.920904 4.558376 20 O 2.921579 2.535146 3.526251 3.479431 3.920668 21 C 3.316087 3.448683 3.448874 3.316148 4.367105 22 H 4.393183 4.410135 4.410184 4.393155 5.431074 23 H 3.014621 3.621811 3.622310 3.014921 3.943529 6 7 8 9 10 6 H 0.000000 7 H 2.920060 0.000000 8 H 2.312289 1.768121 0.000000 9 C 3.465787 3.394028 3.887525 0.000000 10 H 4.286780 4.306806 4.940847 1.079182 0.000000 11 C 3.887500 2.896056 3.465811 1.341091 2.159858 12 H 4.940822 3.528801 4.286814 2.159848 2.610062 13 H 4.173477 2.517798 2.512578 3.353170 4.318584 14 H 2.512487 4.190079 4.173371 2.191612 2.472989 15 C 3.308382 3.518465 2.709259 2.856335 3.819703 16 H 4.399290 4.382959 3.679062 3.350959 4.166037 17 C 2.709664 4.002611 3.308325 2.463203 3.243542 18 H 3.679573 5.008492 4.399188 2.802171 3.284216 19 O 3.406992 3.919942 2.499700 4.168599 5.168303 20 O 2.500672 4.558926 3.407522 3.777439 4.545510 21 C 2.812443 4.367155 2.812492 4.540154 5.473643 22 H 3.810495 5.431018 3.810387 5.489261 6.373652 23 H 2.310633 3.943845 2.311178 4.805104 5.774113 11 12 13 14 15 11 C 0.000000 12 H 1.079183 0.000000 13 H 2.191585 2.472882 0.000000 14 H 3.353132 4.318567 4.802448 0.000000 15 C 2.463254 3.243546 2.236455 3.533793 0.000000 16 H 2.802576 3.284572 2.531304 4.299895 1.103899 17 C 2.856027 3.819334 3.533663 2.236556 1.558638 18 H 3.350217 4.165142 4.299455 2.531491 2.266908 19 O 3.777443 4.545583 2.852762 4.389284 1.450609 20 O 4.168520 5.168141 4.389580 2.852667 2.390839 21 C 4.540179 5.473696 4.027977 4.027506 2.371354 22 H 5.489228 6.373610 4.883822 4.883554 3.154015 23 H 4.805263 5.774381 4.178311 4.177369 2.990970 16 17 18 19 20 16 H 0.000000 17 C 2.266927 0.000000 18 H 2.515224 1.103897 0.000000 19 O 2.020701 2.390868 3.148491 0.000000 20 O 3.148144 1.450571 2.020662 2.317388 0.000000 21 C 3.122044 2.371313 3.122240 1.439927 1.439923 22 H 3.641337 3.154069 3.641736 2.059525 2.059504 23 H 3.905464 2.990804 3.905453 2.081399 2.081414 21 22 23 21 C 0.000000 22 H 1.099776 0.000000 23 H 1.099047 1.857954 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): 1.9806071 1.1623076 1.0689557 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 387.8276785173 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000579 0.000000 0.000297 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) = -0.109840220901 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-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 -0.000263376 -0.000049770 -0.002889720 2 6 0.015781165 0.001955108 -0.007738221 3 6 0.015741881 -0.001939105 -0.007709244 4 6 -0.000276229 0.000048366 -0.002875383 5 1 -0.001203546 -0.000043430 -0.001834176 6 1 -0.000828088 -0.000166790 0.001171734 7 1 -0.001204361 0.000040104 -0.001830811 8 1 -0.000828831 0.000168175 0.001172038 9 6 0.003757099 0.000071069 0.001552726 10 1 -0.000744036 -0.000331566 0.002504715 11 6 0.003749686 -0.000058468 0.001556032 12 1 -0.000744858 0.000333553 0.002503631 13 1 0.001088260 -0.000069243 -0.000512917 14 1 0.001089454 0.000070176 -0.000514511 15 6 -0.008992325 0.000831747 0.009910518 16 1 -0.000280008 -0.001223111 0.000101432 17 6 -0.009015196 -0.000855239 0.009937874 18 1 -0.000280374 0.001219151 0.000103359 19 8 -0.005399431 -0.000350439 -0.001215155 20 8 -0.005400397 0.000349341 -0.001203197 21 6 -0.005029944 -0.000000060 -0.001751689 22 1 -0.000468591 -0.000000368 -0.000312192 23 1 -0.000247956 0.000000800 -0.000126843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015781165 RMS 0.004096758 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 = 0.000006123 at pt 28 Maximum DWI gradient std dev = 0.005677317 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86454 # 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 -0.725547 -0.770159 1.447190 2 6 0 -0.847001 -1.295345 -0.006123 3 6 0 -0.847065 1.295382 -0.006908 4 6 0 -0.725523 0.771076 1.446713 5 1 0 -1.539450 -1.166732 2.075404 6 1 0 0.218575 -1.158420 1.876995 7 1 0 -1.539354 1.168080 2.074740 8 1 0 0.218658 1.159569 1.876197 9 6 0 -2.043711 -0.670762 -0.702003 10 1 0 -2.778393 -1.309788 -1.166517 11 6 0 -2.043687 0.670238 -0.702462 12 1 0 -2.778357 1.308950 -1.167431 13 1 0 -0.885180 2.401499 -0.013771 14 1 0 -0.884909 -2.401469 -0.012339 15 6 0 0.402502 0.779445 -0.808126 16 1 0 0.455879 1.242774 -1.810796 17 6 0 0.402401 -0.779659 -0.807892 18 1 0 0.455346 -1.243262 -1.810464 19 8 0 1.656840 1.158617 -0.190144 20 8 0 1.656950 -1.158764 -0.190367 21 6 0 2.306685 -0.000100 0.362845 22 1 0 3.346297 -0.000036 0.003720 23 1 0 2.186040 -0.000191 1.455242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550061 0.000000 3 C 2.528958 2.590727 0.000000 4 C 1.541235 2.528949 1.550059 0.000000 5 H 1.101980 2.197448 3.298094 2.193816 0.000000 6 H 1.107630 2.168025 3.271975 2.190757 1.769205 7 H 2.193826 3.298152 2.197437 1.101977 2.334812 8 H 2.190758 3.271905 2.168017 1.107638 2.922722 9 C 2.523186 1.518706 2.404338 2.904048 2.866051 10 H 3.367023 2.253219 3.444072 3.920872 3.473542 11 C 2.904005 2.404259 1.518718 2.523228 3.368272 12 H 3.920838 3.443999 2.253195 3.367074 4.263786 13 H 3.495612 3.697049 1.106795 2.194717 4.186286 14 H 2.194719 1.106790 3.697048 3.495608 2.512303 15 C 2.959766 2.551318 1.571482 2.521270 3.984159 16 H 4.007760 3.375854 2.225857 3.497080 4.988948 17 C 2.521458 1.571551 2.551183 2.959769 3.497714 18 H 3.497234 2.225864 3.375470 4.007644 4.368642 19 O 3.475170 3.510700 2.514323 2.916357 4.555899 20 O 2.917001 2.514433 3.510923 3.475699 3.918003 21 C 3.311076 3.429218 3.429450 3.311158 4.368826 22 H 4.388235 4.388813 4.388907 4.388230 5.433560 23 H 3.011686 3.607264 3.607785 3.011996 3.952808 6 7 8 9 10 6 H 0.000000 7 H 2.922674 0.000000 8 H 2.317989 1.769209 0.000000 9 C 3.465109 3.368385 3.887871 0.000000 10 H 4.274073 4.263894 4.933371 1.078835 0.000000 11 C 3.887856 2.866191 3.465131 1.341001 2.162324 12 H 4.933361 3.473708 4.274119 2.162311 2.618739 13 H 4.179269 2.512199 2.516511 3.354795 4.322816 14 H 2.516432 4.186392 4.179165 2.194038 2.471675 15 C 3.316477 3.497536 2.717330 2.845755 3.822490 16 H 4.407022 4.368515 3.695553 3.337514 4.170274 17 C 2.717696 3.984177 3.316429 2.450823 3.244549 18 H 3.696026 4.988809 4.406936 2.793158 3.297903 19 O 3.422035 3.917326 2.517564 4.159652 5.168909 20 O 2.518513 4.556454 3.422577 3.767600 4.544001 21 C 2.827465 4.368896 2.827529 4.528756 5.469209 22 H 3.825396 5.433527 3.825308 5.477236 6.371557 23 H 2.321699 3.953125 2.322248 4.795223 5.764916 11 12 13 14 15 11 C 0.000000 12 H 1.078837 0.000000 13 H 2.194015 2.471582 0.000000 14 H 3.354761 4.322799 4.802968 0.000000 15 C 2.450904 3.244587 2.218148 3.522629 0.000000 16 H 2.793570 3.298270 2.523961 4.279330 1.105835 17 C 2.845464 3.822144 3.522536 2.218184 1.559104 18 H 3.336813 4.169427 4.278948 2.524080 2.258056 19 O 3.767610 4.544080 2.835088 4.377935 1.448805 20 O 4.159592 5.168773 4.378251 2.834970 2.389962 21 C 4.528793 5.469279 4.012171 4.011683 2.367441 22 H 5.477216 6.371534 4.865498 4.865207 3.151606 23 H 4.795389 5.765198 4.166353 4.165412 2.985243 16 17 18 19 20 16 H 0.000000 17 C 2.258077 0.000000 18 H 2.486037 1.105840 0.000000 19 O 2.018886 2.390009 3.136566 0.000000 20 O 3.136199 1.448775 2.018837 2.317381 0.000000 21 C 3.113669 2.367411 3.113868 1.439000 1.438993 22 H 3.632019 3.151675 3.632420 2.057748 2.057721 23 H 3.899413 2.985082 3.899405 2.080909 2.080927 21 22 23 21 C 0.000000 22 H 1.099893 0.000000 23 H 1.099039 1.858255 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): 1.9882975 1.1700219 1.0735512 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 388.3873972837 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112020190101 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-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 -0.001075623 -0.000200505 -0.002098686 2 6 0.007494615 -0.000606728 -0.003139429 3 6 0.007477137 0.000614498 -0.003127383 4 6 -0.001086673 0.000199523 -0.002088151 5 1 -0.000826805 0.000120725 -0.001224988 6 1 -0.000730276 -0.000130273 0.000758049 7 1 -0.000827807 -0.000123139 -0.001222519 8 1 -0.000731021 0.000131333 0.000758483 9 6 0.002984611 -0.000133807 0.002440830 10 1 -0.000339460 -0.000033548 0.001712192 11 6 0.002976086 0.000145820 0.002444754 12 1 -0.000340659 0.000034988 0.001712020 13 1 0.000731492 0.000083980 -0.000312425 14 1 0.000731896 -0.000083560 -0.000313290 15 6 -0.002285224 -0.000387815 0.003036819 16 1 -0.000132200 -0.000654373 -0.000056245 17 6 -0.002287836 0.000374410 0.003045839 18 1 -0.000131817 0.000651625 -0.000055413 19 8 -0.003726333 0.000252250 -0.000504193 20 8 -0.003725586 -0.000255987 -0.000491162 21 6 -0.003577740 0.000000209 -0.001014408 22 1 -0.000330582 -0.000000266 -0.000180873 23 1 -0.000240195 0.000000642 -0.000079820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007494615 RMS 0.001941046 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 = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012348908 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.12000 # 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 -0.729619 -0.770662 1.442758 2 6 0 -0.833705 -1.298234 -0.011259 3 6 0 -0.833796 1.298283 -0.012024 4 6 0 -0.729621 0.771576 1.442302 5 1 0 -1.562650 -1.163214 2.049490 6 1 0 0.201059 -1.162102 1.895732 7 1 0 -1.562589 1.164502 2.048870 8 1 0 0.201111 1.163280 1.894953 9 6 0 -2.037229 -0.670931 -0.694217 10 1 0 -2.788824 -1.310962 -1.128957 11 6 0 -2.037225 0.670437 -0.694665 12 1 0 -2.788823 1.310161 -1.129858 13 1 0 -0.867808 2.404905 -0.020616 14 1 0 -0.867539 -2.404865 -0.019203 15 6 0 0.401000 0.778683 -0.806638 16 1 0 0.454866 1.231545 -1.815284 17 6 0 0.400906 -0.778924 -0.806395 18 1 0 0.454358 -1.232089 -1.814936 19 8 0 1.651596 1.159579 -0.190487 20 8 0 1.651710 -1.159736 -0.190682 21 6 0 2.299423 -0.000098 0.361391 22 1 0 3.338679 -0.000040 0.001058 23 1 0 2.178693 -0.000172 1.453748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550269 0.000000 3 C 2.531359 2.596518 0.000000 4 C 1.542237 2.531361 1.550271 0.000000 5 H 1.102797 2.190041 3.292421 2.192265 0.000000 6 H 1.106604 2.173910 3.280846 2.193370 1.770399 7 H 2.192275 3.292488 2.190051 1.102793 2.327716 8 H 2.193370 3.280785 2.173896 1.106611 2.923579 9 C 2.507280 1.519345 2.406541 2.890567 2.827631 10 H 3.338558 2.252088 3.446423 3.897263 3.409965 11 C 2.890533 2.406485 1.519352 2.507327 3.334349 12 H 3.897243 3.446372 2.252071 3.338622 4.210622 13 H 3.499255 3.703308 1.107177 2.197041 4.183254 14 H 2.197037 1.107176 3.703309 3.499256 2.510849 15 C 2.956104 2.543759 1.557600 2.517158 3.972953 16 H 4.003334 3.363734 2.217397 3.496634 4.974105 17 C 2.517309 1.557622 2.543679 2.956143 3.487020 18 H 3.496754 2.217370 3.363423 4.003259 4.359685 19 O 3.473256 3.499956 2.495649 2.913201 4.554585 20 O 2.913801 2.495729 3.500217 3.473808 3.917971 21 C 3.307297 3.411821 3.412081 3.307409 4.372428 22 H 4.384450 4.369697 4.369825 4.384477 5.438021 23 H 3.008662 3.592458 3.592988 3.008989 3.962981 6 7 8 9 10 6 H 0.000000 7 H 2.923524 0.000000 8 H 2.325382 1.770404 0.000000 9 C 3.458181 3.334461 3.883079 0.000000 10 H 4.255620 4.210720 4.919921 1.078672 0.000000 11 C 3.883075 2.827785 3.458203 1.341368 2.163204 12 H 4.919926 3.410159 4.255675 2.163193 2.621123 13 H 4.187888 2.510796 2.520640 3.358876 4.327399 14 H 2.520582 4.183348 4.187800 2.197805 2.473766 15 C 3.333080 3.486899 2.736140 2.838834 3.826942 16 H 4.423302 4.359623 3.719531 3.329676 4.178148 17 C 2.736467 3.973004 3.333070 2.443101 3.249844 18 H 3.719961 4.974005 4.423257 2.789070 3.315874 19 O 3.441885 3.917363 2.540272 4.148728 5.167362 20 O 2.541164 4.555151 3.442458 3.755096 4.541099 21 C 2.847382 4.372530 2.847485 4.513410 5.461663 22 H 3.845105 5.438026 3.845060 5.462041 6.367240 23 H 2.335908 3.963310 2.336474 4.778877 5.750196 11 12 13 14 15 11 C 0.000000 12 H 1.078675 0.000000 13 H 2.197784 2.473697 0.000000 14 H 3.358854 4.327391 4.809770 0.000000 15 C 2.443194 3.249910 2.207329 3.516280 0.000000 16 H 2.789471 3.316249 2.519340 4.265928 1.106957 17 C 2.838594 3.826653 3.516227 2.207330 1.557608 18 H 3.329054 4.177391 4.265610 2.519419 2.250048 19 O 3.755111 4.541191 2.815509 4.368140 1.445238 20 O 4.148708 5.167280 4.368474 2.815381 2.387707 21 C 4.513468 5.461763 3.995163 3.994672 2.361102 22 H 5.462043 6.367251 4.845489 4.845190 3.144637 23 H 4.779054 5.750496 4.152025 4.151103 2.979286 16 17 18 19 20 16 H 0.000000 17 C 2.250057 0.000000 18 H 2.463635 1.106965 0.000000 19 O 2.019235 2.387753 3.129264 0.000000 20 O 3.128897 1.445210 2.019180 2.319315 0.000000 21 C 3.107612 2.361072 3.107807 1.438437 1.438428 22 H 3.623849 3.144703 3.624236 2.056126 2.056094 23 H 3.895545 2.979132 3.895541 2.079991 2.080011 21 22 23 21 C 0.000000 22 H 1.099952 0.000000 23 H 1.099008 1.858999 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): 1.9929432 1.1775492 1.0774507 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 388.8278386808 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 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) = -0.113072650517 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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 -0.001475966 -0.000222091 -0.000926176 2 6 0.002630613 -0.001045883 -0.000907252 3 6 0.002626983 0.001047759 -0.000903282 4 6 -0.001483260 0.000221264 -0.000921354 5 1 -0.000349557 0.000133557 -0.000571939 6 1 -0.000518268 -0.000020828 0.000306257 7 1 -0.000350618 -0.000134901 -0.000571371 8 1 -0.000519240 0.000021409 0.000306975 9 6 0.001356874 -0.000169909 0.002462317 10 1 -0.000022483 0.000148964 0.000818936 11 6 0.001351411 0.000178848 0.002466482 12 1 -0.000023210 -0.000148104 0.000819779 13 1 0.000340288 0.000082244 -0.000119769 14 1 0.000340010 -0.000082189 -0.000120133 15 6 0.000411593 -0.000183068 -0.000910928 16 1 0.000031237 -0.000139934 -0.000114761 17 6 0.000416399 0.000177017 -0.000911020 18 1 0.000032125 0.000138965 -0.000114728 19 8 -0.001389994 0.000457813 0.000022507 20 8 -0.001387657 -0.000462340 0.000035078 21 6 -0.001694243 0.000000939 -0.000131333 22 1 -0.000138765 0.000000009 0.000000724 23 1 -0.000184276 0.000000459 -0.000015009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630613 RMS 0.000871382 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 = 0.000000694 at pt 31 Maximum DWI gradient std dev = 0.025685798 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37137 # 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 -0.737174 -0.771264 1.438816 2 6 0 -0.823352 -1.301756 -0.015395 3 6 0 -0.823453 1.301810 -0.016137 4 6 0 -0.737213 0.772169 1.438381 5 1 0 -1.585120 -1.160059 2.028085 6 1 0 0.181828 -1.164037 1.911682 7 1 0 -1.585138 1.161271 2.027472 8 1 0 0.181812 1.165250 1.910962 9 6 0 -2.033022 -0.671146 -0.681660 10 1 0 -2.797753 -1.309204 -1.095380 11 6 0 -2.033039 0.670696 -0.682082 12 1 0 -2.797791 1.308461 -1.096221 13 1 0 -0.852008 2.408543 -0.026492 14 1 0 -0.851766 -2.408497 -0.025104 15 6 0 0.404023 0.778454 -0.813164 16 1 0 0.458827 1.229153 -1.822787 17 6 0 0.403950 -0.778723 -0.812921 18 1 0 0.458379 -1.229738 -1.822431 19 8 0 1.649010 1.160770 -0.190712 20 8 0 1.649131 -1.160942 -0.190850 21 6 0 2.292929 -0.000091 0.362892 22 1 0 3.333665 -0.000035 0.006839 23 1 0 2.166669 -0.000139 1.454652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550349 0.000000 3 C 2.534161 2.603566 0.000000 4 C 1.543432 2.534176 1.550349 0.000000 5 H 1.103363 2.185447 3.289344 2.190936 0.000000 6 H 1.105639 2.177839 3.287473 2.194890 1.770782 7 H 2.190947 3.289396 2.185464 1.103360 2.321330 8 H 2.194890 3.287450 2.177824 1.105646 2.922812 9 C 2.487100 1.518182 2.408015 2.873474 2.789690 10 H 3.310214 2.250484 3.446741 3.872710 3.353917 11 C 2.873452 2.407982 1.518185 2.487132 3.301106 12 H 3.872701 3.446712 2.250475 3.310257 4.162385 13 H 3.503068 3.710426 1.107149 2.199262 4.182542 14 H 2.199256 1.107148 3.710426 3.503076 2.512367 15 C 2.962325 2.543650 1.554300 2.524265 3.973313 16 H 4.008758 3.363948 2.216643 3.503508 4.971445 17 C 2.524390 1.554310 2.543620 2.962412 3.489001 18 H 3.503610 2.216619 3.363707 4.008737 4.359727 19 O 3.475916 3.493901 2.482628 2.915307 4.557291 20 O 2.915838 2.482697 3.494187 3.476485 3.922250 21 C 3.306637 3.398330 3.398595 3.306785 4.376946 22 H 4.383730 4.356118 4.356256 4.383796 5.442935 23 H 3.004529 3.577077 3.577586 3.004872 3.968647 6 7 8 9 10 6 H 0.000000 7 H 2.922778 0.000000 8 H 2.329287 1.770791 0.000000 9 C 3.445856 3.301174 3.872923 0.000000 10 H 4.235729 4.162438 4.902941 1.078469 0.000000 11 C 3.872918 2.789796 3.445871 1.341842 2.162315 12 H 4.902944 3.354050 4.235764 2.162308 2.617665 13 H 4.193884 2.512356 2.523547 3.362814 4.330137 14 H 2.523517 4.182600 4.193841 2.201095 2.478064 15 C 3.353718 3.488914 2.760408 2.838629 3.832666 16 H 4.444136 4.359689 3.744557 3.335058 4.192575 17 C 2.760665 3.973397 3.353792 2.442874 3.257621 18 H 3.744917 4.971382 4.444174 2.796509 3.337261 19 O 3.460839 3.921740 2.563147 4.141775 5.166516 20 O 2.563908 4.557863 3.461475 3.746871 4.540367 21 C 2.865357 4.377098 2.865546 4.500584 5.454849 22 H 3.862306 5.442997 3.862351 5.452133 6.365776 23 H 2.345875 3.969011 2.346488 4.759358 5.732522 11 12 13 14 15 11 C 0.000000 12 H 1.078472 0.000000 13 H 2.201078 2.478018 0.000000 14 H 3.362805 4.330137 4.817040 0.000000 15 C 2.442962 3.257705 2.203101 3.514925 0.000000 16 H 2.796869 3.337626 2.517126 4.264014 1.107010 17 C 2.838459 3.832459 3.514906 2.203098 1.557177 18 H 3.334548 4.191954 4.263754 2.517209 2.248201 19 O 3.746879 4.540463 2.799820 4.361303 1.443470 20 O 4.141809 5.166504 4.361643 2.799705 2.387221 21 C 4.500659 5.454975 3.980422 3.979959 2.357373 22 H 5.452156 6.365820 4.829308 4.829031 3.140264 23 H 4.759538 5.732823 4.136175 4.135313 2.975923 16 17 18 19 20 16 H 0.000000 17 C 2.248201 0.000000 18 H 2.458891 1.107017 0.000000 19 O 2.021109 2.387248 3.129638 0.000000 20 O 3.129313 1.443447 2.021059 2.321712 0.000000 21 C 3.106794 2.357340 3.106967 1.438300 1.438292 22 H 3.622586 3.140318 3.622936 2.055373 2.055345 23 H 3.894803 2.975780 3.894797 2.079159 2.079179 21 22 23 21 C 0.000000 22 H 1.099957 0.000000 23 H 1.099036 1.859581 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): 1.9944567 1.1819360 1.0791122 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 389.0027936561 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 0.000088 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) = -0.113524588933 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=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-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 -0.000682882 -0.000097008 -0.000245807 2 6 0.000746384 -0.000187380 -0.000373789 3 6 0.000746452 0.000187814 -0.000370848 4 6 -0.000686874 0.000095761 -0.000243441 5 1 -0.000056478 0.000043914 -0.000200985 6 1 -0.000235846 0.000021279 0.000056223 7 1 -0.000056869 -0.000044825 -0.000201353 8 1 -0.000237024 -0.000021260 0.000056736 9 6 0.000069555 -0.000076800 0.001133677 10 1 0.000024466 0.000080009 0.000304842 11 6 0.000067854 0.000081561 0.001136571 12 1 0.000024506 -0.000079721 0.000305672 13 1 0.000100198 0.000001119 -0.000039991 14 1 0.000099853 -0.000001208 -0.000040312 15 6 0.000354195 -0.000023677 -0.000710838 16 1 0.000042975 0.000001653 -0.000052080 17 6 0.000356577 0.000020795 -0.000710597 18 1 0.000043612 -0.000001986 -0.000051974 19 8 -0.000012189 0.000057333 -0.000141293 20 8 -0.000012165 -0.000058966 -0.000131477 21 6 -0.000544098 0.000001162 0.000397457 22 1 -0.000026632 0.000000054 0.000106349 23 1 -0.000125572 0.000000375 0.000017255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136571 RMS 0.000326835 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038431380 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62512 # 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 -0.741239 -0.771601 1.435901 2 6 0 -0.817436 -1.302403 -0.019067 3 6 0 -0.817514 1.302451 -0.019753 4 6 0 -0.741323 0.772444 1.435502 5 1 0 -1.596528 -1.159090 2.015714 6 1 0 0.171121 -1.165244 1.919191 7 1 0 -1.596668 1.160150 2.015085 8 1 0 0.170992 1.166435 1.918602 9 6 0 -2.034273 -0.671202 -0.670675 10 1 0 -2.807552 -1.308643 -1.068769 11 6 0 -2.034295 0.670821 -0.671053 12 1 0 -2.807598 1.308007 -1.069511 13 1 0 -0.842954 2.409230 -0.031561 14 1 0 -0.842793 -2.409190 -0.030264 15 6 0 0.407284 0.778320 -0.819351 16 1 0 0.462396 1.229865 -1.828469 17 6 0 0.407236 -0.778625 -0.819093 18 1 0 0.462078 -1.230512 -1.828077 19 8 0 1.652326 1.159838 -0.196234 20 8 0 1.652417 -1.160008 -0.196203 21 6 0 2.282897 -0.000057 0.375065 22 1 0 3.332014 -0.000034 0.044078 23 1 0 2.129825 -0.000033 1.463717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550641 0.000000 3 C 2.535043 2.604855 0.000000 4 C 1.544046 2.535065 1.550639 0.000000 5 H 1.103562 2.183543 3.287731 2.190626 0.000000 6 H 1.104954 2.180115 3.290353 2.195710 1.770292 7 H 2.190634 3.287727 2.183552 1.103561 2.319240 8 H 2.195712 3.290397 2.180107 1.104959 2.922605 9 C 2.473798 1.517795 2.408217 2.862134 2.765202 10 H 3.291114 2.249994 3.446520 3.856371 3.317074 11 C 2.862137 2.408204 1.517796 2.473798 3.280081 12 H 3.856385 3.446509 2.249991 3.291111 4.131813 13 H 3.504494 3.711742 1.107134 2.200379 4.182357 14 H 2.200374 1.107133 3.711742 3.504505 2.513343 15 C 2.967747 2.543581 1.553769 2.530552 3.975728 16 H 4.013816 3.365158 2.216955 3.508801 4.972325 17 C 2.530621 1.553772 2.543587 2.967862 3.492271 18 H 3.508864 2.216944 3.365010 4.013845 4.360928 19 O 3.481878 3.491954 2.480241 2.922703 4.563462 20 O 2.923049 2.480288 3.492192 3.482359 3.930423 21 C 3.296370 3.385781 3.385995 3.296543 4.368641 22 H 4.373086 4.349493 4.349613 4.373198 5.433349 23 H 2.973063 3.546994 3.547388 2.973384 3.941297 6 7 8 9 10 6 H 0.000000 7 H 2.922623 0.000000 8 H 2.331679 1.770302 0.000000 9 C 3.437331 3.280039 3.865806 0.000000 10 H 4.221487 4.131747 4.891024 1.078319 0.000000 11 C 3.865793 2.765195 3.437330 1.342022 2.162032 12 H 4.891020 3.317070 4.221477 2.162029 2.616651 13 H 4.196503 2.513373 2.525027 3.364040 4.331054 14 H 2.525034 4.182340 4.196538 2.202352 2.479913 15 C 3.366426 3.492226 2.775401 2.843311 3.840937 16 H 4.457168 4.360908 3.758921 3.344832 4.208768 17 C 2.775505 3.975808 3.366607 2.448374 3.267739 18 H 3.759114 4.972283 4.457319 2.807877 3.357548 19 O 3.474910 3.930126 2.582039 4.143526 5.171579 20 O 2.582472 4.563933 3.475538 3.749099 4.546954 21 C 2.863841 4.368841 2.864150 4.492434 5.450663 22 H 3.855517 5.433489 3.855717 5.455124 6.375356 23 H 2.324155 3.941673 2.324779 4.727136 5.701196 11 12 13 14 15 11 C 0.000000 12 H 1.078320 0.000000 13 H 2.202342 2.479892 0.000000 14 H 3.364038 4.331056 4.818420 0.000000 15 C 2.448439 3.267815 2.200812 3.513626 0.000000 16 H 2.808132 3.357825 2.514700 4.263776 1.106910 17 C 2.843217 3.840821 3.513630 2.200811 1.556945 18 H 3.344495 4.208359 4.263601 2.514777 2.248541 19 O 3.749101 4.547031 2.795446 4.357880 1.443593 20 O 4.143581 5.171606 4.358147 2.795365 2.386585 21 C 4.492503 5.450778 3.967487 3.967134 2.355934 22 H 5.455156 6.375414 4.820854 4.820641 3.147283 23 H 4.727281 5.701436 4.108262 4.107612 2.964015 16 17 18 19 20 16 H 0.000000 17 C 2.248536 0.000000 18 H 2.460377 1.106914 0.000000 19 O 2.021145 2.386596 3.129437 0.000000 20 O 3.129207 1.443579 2.021112 2.319846 0.000000 21 C 3.111671 2.355904 3.111790 1.438527 1.438519 22 H 3.640576 3.147316 3.640821 2.055336 2.055315 23 H 3.889918 2.963907 3.889906 2.080564 2.080576 21 22 23 21 C 0.000000 22 H 1.100090 0.000000 23 H 1.099361 1.860278 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): 1.9962131 1.1828970 1.0794480 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 389.0506250722 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000869 0.000000 0.000797 Rot= 1.000000 -0.000001 0.000175 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) = -0.113645189204 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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 0.000041238 -0.000019126 0.000010336 2 6 0.000008575 0.000009600 -0.000026063 3 6 0.000009481 -0.000009864 -0.000024558 4 6 0.000041146 0.000017448 0.000011385 5 1 0.000028279 0.000008379 -0.000017512 6 1 -0.000028295 0.000006468 -0.000010569 7 1 0.000028644 -0.000008769 -0.000017767 8 1 -0.000028936 -0.000006892 -0.000010596 9 6 -0.000037447 -0.000034714 0.000074684 10 1 0.000053174 0.000035358 0.000050901 11 6 -0.000037286 0.000036258 0.000075359 12 1 0.000053503 -0.000035410 0.000051219 13 1 0.000000353 -0.000007666 -0.000000787 14 1 0.000000167 0.000007549 -0.000001045 15 6 0.000019950 0.000000782 -0.000069134 16 1 -0.000002015 -0.000000104 -0.000005512 17 6 0.000020338 -0.000001165 -0.000068458 18 1 -0.000001701 -0.000000008 -0.000005394 19 8 0.000186310 -0.000141012 -0.000154726 20 8 0.000184140 0.000140577 -0.000149253 21 6 -0.000287534 0.000001784 0.000320150 22 1 -0.000182127 0.000000169 0.000129920 23 1 -0.000069956 0.000000359 -0.000162579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320150 RMS 0.000082686 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136400405 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22599 NET REACTION COORDINATE UP TO THIS POINT = 4.85111 # 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 -0.737924 -0.771727 1.435804 2 6 0 -0.815590 -1.302363 -0.019205 3 6 0 -0.815605 1.302380 -0.019798 4 6 0 -0.737953 0.772417 1.435454 5 1 0 -1.593360 -1.158787 2.015763 6 1 0 0.173638 -1.166340 1.919406 7 1 0 -1.593415 1.159709 2.015220 8 1 0 0.173587 1.167284 1.918892 9 6 0 -2.034265 -0.671169 -0.667298 10 1 0 -2.808708 -1.308576 -1.062788 11 6 0 -2.034267 0.670872 -0.667613 12 1 0 -2.808712 1.308090 -1.063404 13 1 0 -0.840982 2.409163 -0.031516 14 1 0 -0.840949 -2.409152 -0.030408 15 6 0 0.407228 0.778563 -0.822594 16 1 0 0.460257 1.230582 -1.831517 17 6 0 0.407206 -0.778900 -0.822288 18 1 0 0.460148 -1.231319 -1.831038 19 8 0 1.655917 1.157841 -0.204972 20 8 0 1.655933 -1.157967 -0.204625 21 6 0 2.267191 0.000025 0.391927 22 1 0 3.327059 -0.000018 0.097141 23 1 0 2.076269 0.000189 1.474955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550695 0.000000 3 C 2.535100 2.604743 0.000000 4 C 1.544144 2.535107 1.550694 0.000000 5 H 1.103603 2.183262 3.287211 2.190439 0.000000 6 H 1.104779 2.180662 3.291458 2.196357 1.769639 7 H 2.190441 3.287201 2.183264 1.103602 2.318496 8 H 2.196358 3.291480 2.180659 1.104779 2.922685 9 C 2.472579 1.517762 2.408170 2.861106 2.762424 10 H 3.289272 2.249805 3.446357 3.854837 3.313153 11 C 2.861112 2.408166 1.517762 2.472576 3.277584 12 H 3.854846 3.446354 2.249805 3.289268 4.128417 13 H 3.504527 3.711633 1.107136 2.200354 4.181829 14 H 2.200352 1.107136 3.711633 3.504531 2.513235 15 C 2.969028 2.543810 1.553765 2.531849 3.976423 16 H 4.015005 3.365720 2.217048 3.509804 4.972724 17 C 2.531868 1.553765 2.543813 2.969070 3.493009 18 H 3.509822 2.217046 3.365674 4.015018 4.361196 19 O 3.485090 3.492199 2.482660 2.927485 4.566862 20 O 2.927583 2.482671 3.492273 3.485245 3.935483 21 C 3.273530 3.371762 3.371836 3.273596 4.345520 22 H 4.348752 4.344097 4.344143 4.348800 5.406883 23 H 2.918402 3.505995 3.506127 2.918517 3.886113 6 7 8 9 10 6 H 0.000000 7 H 2.922697 0.000000 8 H 2.333624 1.769641 0.000000 9 C 3.436724 3.277554 3.865604 0.000000 10 H 4.219964 4.128377 4.890233 1.078175 0.000000 11 C 3.865600 2.762409 3.436721 1.342041 2.161975 12 H 4.890233 3.313139 4.219955 2.161974 2.616666 13 H 4.197592 2.513248 2.525016 3.364014 4.330942 14 H 2.525024 4.181814 4.197612 2.202321 2.479748 15 C 3.369833 3.492997 2.778747 2.843717 3.841365 16 H 4.460584 4.361190 3.761882 3.345848 4.210036 17 C 2.778769 3.976448 3.369908 2.448757 3.268104 18 H 3.761933 4.972708 4.460649 2.808941 3.358808 19 O 3.480223 3.935405 2.590018 4.144450 5.172227 20 O 2.590131 4.567012 3.480441 3.750813 4.548862 21 C 2.841930 4.345598 2.842058 4.480511 5.439980 22 H 3.824268 5.406945 3.824364 5.456978 6.380078 23 H 2.275594 3.886252 2.275828 4.683637 5.658268 11 12 13 14 15 11 C 0.000000 12 H 1.078176 0.000000 13 H 2.202318 2.479742 0.000000 14 H 3.364013 4.330942 4.818315 0.000000 15 C 2.448778 3.268128 2.200611 3.513834 0.000000 16 H 2.809021 3.358894 2.514415 4.264363 1.106824 17 C 2.843687 3.841328 3.513836 2.200611 1.557463 18 H 3.345742 4.209905 4.264308 2.514441 2.249307 19 O 3.750817 4.548889 2.798285 4.357551 1.443791 20 O 4.144464 5.172233 4.357633 2.798256 2.385644 21 C 4.480536 5.440020 3.955248 3.955128 2.353857 22 H 5.456992 6.380102 4.815939 4.815858 3.158720 23 H 4.683687 5.658349 4.072219 4.072002 2.944537 16 17 18 19 20 16 H 0.000000 17 C 2.249305 0.000000 18 H 2.461901 1.106825 0.000000 19 O 2.020035 2.385649 3.127625 0.000000 20 O 3.127552 1.443786 2.020025 2.315808 0.000000 21 C 3.118170 2.353845 3.118203 1.438917 1.438908 22 H 3.667786 3.158726 3.667855 2.055389 2.055376 23 H 3.880480 2.944499 3.880470 2.083029 2.083026 21 22 23 21 C 0.000000 22 H 1.100100 0.000000 23 H 1.099728 1.860873 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): 1.9947733 1.1846591 1.0819641 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 389.1597234024 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000548 -0.000001 0.000829 Rot= 1.000000 -0.000002 0.000216 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) = -0.113670891694 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=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-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 -0.000005064 -0.000003934 0.000000208 2 6 0.000006649 0.000000013 -0.000002149 3 6 0.000007137 -0.000000164 -0.000001870 4 6 -0.000004901 0.000003213 0.000000389 5 1 0.000000721 0.000000210 0.000000000 6 1 0.000005737 -0.000000203 0.000001613 7 1 0.000000766 -0.000000250 0.000000038 8 1 0.000005907 0.000000094 0.000001704 9 6 0.000001071 -0.000001048 0.000009307 10 1 0.000002067 0.000001222 0.000002370 11 6 0.000001167 0.000001423 0.000009591 12 1 0.000002135 -0.000001215 0.000002452 13 1 0.000000048 -0.000000561 0.000000025 14 1 -0.000000028 0.000000537 -0.000000025 15 6 0.000029462 0.000008153 -0.000013572 16 1 -0.000003612 -0.000003774 0.000000067 17 6 0.000028928 -0.000007623 -0.000013222 18 1 -0.000003469 0.000003629 -0.000000058 19 8 0.000132830 -0.000212291 0.000148008 20 8 0.000131535 0.000209062 0.000148142 21 6 -0.000006619 0.000002621 -0.000017953 22 1 -0.000366490 0.000000440 0.000086786 23 1 0.000034024 0.000000446 -0.000361851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366490 RMS 0.000080270 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 = 0.000000658 at pt 37 Maximum DWI gradient std dev = 0.548248707 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25351 NET REACTION COORDINATE UP TO THIS POINT = 5.10463 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000243 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 -0.722215 -0.769901 1.453327 2 6 0 -1.130386 -1.358584 0.127464 3 6 0 -1.130332 1.358546 0.126453 4 6 0 -0.722122 0.770826 1.452761 5 1 0 -1.439203 -1.140628 2.216509 6 1 0 0.269356 -1.160338 1.757409 7 1 0 -1.438929 1.142231 2.215770 8 1 0 0.269555 1.161370 1.756394 9 6 0 -2.040920 -0.709134 -0.680140 10 1 0 -2.629918 -1.246130 -1.416967 11 6 0 -2.040874 0.708579 -0.680620 12 1 0 -2.629903 1.245088 -1.417782 13 1 0 -0.954885 2.429543 0.028059 14 1 0 -0.954687 -2.429575 0.029685 15 6 0 0.622316 0.693211 -0.986734 16 1 0 0.332767 1.423251 -1.718379 17 6 0 0.622335 -0.693313 -0.986744 18 1 0 0.332183 -1.423412 -1.718062 19 8 0 1.677903 1.165296 -0.178521 20 8 0 1.678012 -1.165459 -0.178797 21 6 0 2.342829 -0.000107 0.379076 22 1 0 3.384699 -0.000043 0.032064 23 1 0 2.199343 -0.000235 1.467150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507006 0.000000 3 C 2.541150 2.717131 0.000000 4 C 1.540727 2.541158 1.507032 0.000000 5 H 1.110836 2.122966 3.272554 2.179719 0.000000 6 H 1.108206 2.157615 3.311181 2.192085 1.769275 7 H 2.179735 3.272659 2.123033 1.110826 2.282860 8 H 2.192091 3.311105 2.157607 1.108215 2.903576 9 C 2.508856 1.379522 2.398971 2.911834 2.989787 10 H 3.479183 2.155576 3.378645 3.992886 3.825060 11 C 2.911785 2.398989 1.379461 2.508844 3.489260 12 H 3.992833 3.378675 2.155516 3.479162 4.507492 13 H 3.510265 3.793493 1.089723 2.198930 4.215448 14 H 2.198937 1.089703 3.793426 3.510243 2.584249 15 C 3.146802 2.919464 2.180282 2.786517 4.227718 16 H 3.997827 3.645073 2.355472 3.405081 5.019631 17 C 2.787047 2.180843 2.919105 3.146817 3.835474 18 H 3.405370 2.355691 3.644239 3.997545 4.324191 19 O 3.488335 3.788150 2.831348 2.928618 4.557390 20 O 2.929400 2.831641 3.788215 3.488814 3.931302 21 C 3.337827 3.737913 3.737994 3.337823 4.356686 22 H 4.413549 4.716008 4.715949 4.413457 5.416896 23 H 3.021271 3.837573 3.838032 3.021539 3.886007 6 7 8 9 10 6 H 0.000000 7 H 2.903473 0.000000 8 H 2.321708 1.769268 0.000000 9 C 3.388599 3.489446 3.843666 0.000000 10 H 4.299978 4.507715 4.926785 1.085448 0.000000 11 C 3.843696 2.989894 3.388531 1.417712 2.170268 12 H 4.926826 3.825140 4.299914 2.170253 2.491217 13 H 4.168532 2.584095 2.468736 3.395925 4.290035 14 H 2.468659 4.215597 4.168355 2.154918 2.509929 15 C 3.330247 3.834890 2.805061 3.025458 3.810928 16 H 4.331288 4.323818 3.485201 3.355502 3.999243 17 C 2.805901 4.227780 3.330031 2.680892 3.326837 18 H 3.485980 5.019402 4.330920 2.686837 2.982638 19 O 3.337724 3.930369 2.393189 4.194609 5.089798 20 O 2.394417 4.557927 3.338090 3.780215 4.483060 21 C 2.746857 4.356612 2.746725 4.565294 5.431993 22 H 3.745459 5.416710 3.745173 5.517915 6.310946 23 H 2.270449 3.886217 2.270918 4.805540 5.761263 11 12 13 14 15 11 C 0.000000 12 H 1.085451 0.000000 13 H 2.154835 2.509796 0.000000 14 H 3.395931 4.290065 4.859118 0.000000 15 C 2.680770 3.326755 2.555820 3.643054 0.000000 16 H 2.687354 2.983205 2.391802 4.422390 1.073360 17 C 3.025177 3.810544 3.642757 2.556313 1.386524 18 H 3.354560 3.998126 4.421622 2.392284 2.258121 19 O 3.780211 4.483227 2.927895 4.460603 1.410792 20 O 4.194515 5.089592 4.460826 2.927893 2.285150 21 C 4.565309 5.432060 4.111123 4.110718 2.303539 22 H 5.517872 6.310930 4.973419 4.973219 3.024782 23 H 4.805702 5.761534 4.233669 4.232719 2.998237 16 17 18 19 20 16 H 0.000000 17 C 2.258092 0.000000 18 H 2.846663 1.073340 0.000000 19 O 2.060848 2.285142 3.298872 0.000000 20 O 3.298699 1.410728 2.060857 2.330755 0.000000 21 C 3.235061 2.303497 3.235195 1.452999 1.453014 22 H 3.795274 3.024772 3.795626 2.077382 2.077363 23 H 3.957021 2.998151 3.956931 2.082930 2.082949 21 22 23 21 C 0.000000 22 H 1.098140 0.000000 23 H 1.097494 1.861328 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): 1.8963127 1.0946143 1.0204503 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 383.2028246958 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= 0.006331 0.000003 -0.004124 Rot= 1.000000 0.000004 -0.000283 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643468481701E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094218 0.000041929 -0.000511177 2 6 -0.010244046 -0.003148130 0.005014879 3 6 -0.010199245 0.003196263 0.005078045 4 6 0.000092446 -0.000043092 -0.000512832 5 1 0.000174557 0.000069229 0.000184232 6 1 0.000033593 -0.000033434 -0.000284075 7 1 0.000171754 -0.000069856 0.000181264 8 1 0.000032288 0.000034094 -0.000279511 9 6 0.000587889 -0.002803729 0.001075737 10 1 0.000441594 0.000171609 -0.000420310 11 6 0.000523651 0.002763834 0.001025132 12 1 0.000439901 -0.000172435 -0.000422455 13 1 -0.000148863 0.000058395 0.000151019 14 1 -0.000153783 -0.000058230 0.000150139 15 6 0.009025095 -0.002886977 -0.007078197 16 1 -0.000750418 0.000107714 0.000968432 17 6 0.009009199 0.002888648 -0.007074694 18 1 -0.000742457 -0.000110516 0.000965164 19 8 0.000372276 0.000283770 0.000611507 20 8 0.000368597 -0.000288518 0.000628906 21 6 0.000790507 -0.000000282 0.000487589 22 1 0.000051348 -0.000000020 0.000033426 23 1 0.000029901 -0.000000265 0.000027778 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244046 RMS 0.002910833 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 = 0.000021411 at pt 17 Maximum DWI gradient std dev = 0.029377006 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.25762 # 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 -0.722160 -0.769847 1.452655 2 6 0 -1.146762 -1.363247 0.135012 3 6 0 -1.146697 1.363240 0.134035 4 6 0 -0.722073 0.770770 1.452097 5 1 0 -1.435708 -1.139384 2.220535 6 1 0 0.270335 -1.160753 1.752117 7 1 0 -1.435494 1.140964 2.219772 8 1 0 0.270500 1.161789 1.751185 9 6 0 -2.039773 -0.713758 -0.678210 10 1 0 -2.622451 -1.243574 -1.425164 11 6 0 -2.039762 0.713189 -0.678710 12 1 0 -2.622464 1.242502 -1.425996 13 1 0 -0.958504 2.431555 0.031294 14 1 0 -0.958368 -2.431578 0.032909 15 6 0 0.636547 0.687924 -0.997594 16 1 0 0.318433 1.428893 -1.704729 17 6 0 0.636548 -0.688031 -0.997600 18 1 0 0.317960 -1.429058 -1.704441 19 8 0 1.678487 1.165665 -0.177782 20 8 0 1.678590 -1.165832 -0.178035 21 6 0 2.344080 -0.000108 0.379813 22 1 0 3.385861 -0.000045 0.032713 23 1 0 2.199967 -0.000230 1.467716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506185 0.000000 3 C 2.543433 2.726488 0.000000 4 C 1.540617 2.543444 1.506192 0.000000 5 H 1.111463 2.117313 3.271107 2.179097 0.000000 6 H 1.107940 2.159676 3.316129 2.192183 1.769309 7 H 2.179108 3.271187 2.117336 1.111457 2.280348 8 H 2.192193 3.316090 2.159677 1.107948 2.902901 9 C 2.505960 1.371362 2.402342 2.911763 2.991451 10 H 3.481001 2.150844 3.377045 3.993451 3.835406 11 C 2.911733 2.402328 1.371381 2.505985 3.493212 12 H 3.993411 3.377036 2.150851 3.481011 4.514307 13 H 3.510712 3.800885 1.089619 2.198361 4.215698 14 H 2.198368 1.089609 3.800834 3.510693 2.585213 15 C 3.158307 2.944536 2.217340 2.802445 4.241422 16 H 3.985771 3.650684 2.352014 3.388411 5.008070 17 C 2.802950 2.217864 2.944193 3.158317 3.854135 18 H 3.388755 2.352302 3.649951 3.985555 4.308678 19 O 3.488214 3.804638 2.849199 2.928334 4.556687 20 O 2.929087 2.849488 3.804713 3.488688 3.930991 21 C 3.338460 3.755536 3.755616 3.338464 4.355801 22 H 4.414144 4.734285 4.734226 4.414060 5.415920 23 H 3.021814 3.851559 3.852002 3.022086 3.883624 6 7 8 9 10 6 H 0.000000 7 H 2.902835 0.000000 8 H 2.322542 1.769299 0.000000 9 C 3.382735 3.493343 3.841484 0.000000 10 H 4.297696 4.514471 4.923833 1.085430 0.000000 11 C 3.841501 2.991544 3.382742 1.426947 2.173854 12 H 4.923853 3.835471 4.297701 2.173860 2.486077 13 H 4.168448 2.585069 2.465924 3.400814 4.289122 14 H 2.465843 4.215812 4.168318 2.150821 2.511275 15 C 3.333562 3.853576 2.813241 3.037994 3.812424 16 H 4.319534 4.308233 3.466553 3.347511 3.983596 17 C 2.813987 4.241469 3.333413 2.695434 3.333544 18 H 3.467283 5.007900 4.319270 2.669027 2.959462 19 O 3.334611 3.930108 2.388171 4.196203 5.085122 20 O 2.389288 4.557225 3.335030 3.778990 4.478875 21 C 2.744218 4.355763 2.744158 4.565837 5.428681 22 H 3.743006 5.415772 3.742790 5.518360 6.306471 23 H 2.269620 3.883874 2.270129 4.805155 5.759373 11 12 13 14 15 11 C 0.000000 12 H 1.085426 0.000000 13 H 2.150816 2.511235 0.000000 14 H 3.400790 4.289112 4.863134 0.000000 15 C 2.695359 3.333502 2.577411 3.651984 0.000000 16 H 2.669463 2.959950 2.376905 4.421860 1.072507 17 C 3.037720 3.812039 3.651662 2.577918 1.375955 18 H 3.346670 3.982569 4.421139 2.377487 2.254495 19 O 3.779027 4.479076 2.932561 4.465148 1.409243 20 O 4.196133 5.084933 4.465342 2.932602 2.279022 21 C 4.565888 5.428773 4.116007 4.115646 2.299197 22 H 5.518352 6.306482 4.978573 4.978421 3.015553 23 H 4.805353 5.759669 4.237078 4.236177 2.999265 16 17 18 19 20 16 H 0.000000 17 C 2.254462 0.000000 18 H 2.857952 1.072494 0.000000 19 O 2.061699 2.279019 3.303681 0.000000 20 O 3.303547 1.409195 2.061678 2.331497 0.000000 21 C 3.238920 2.299167 3.239008 1.453600 1.453611 22 H 3.803904 3.015558 3.804182 2.078055 2.078040 23 H 3.955626 2.999189 3.955513 2.083007 2.083017 21 22 23 21 C 0.000000 22 H 1.098083 0.000000 23 H 1.097407 1.861607 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): 1.8911688 1.0906924 1.0170956 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 382.9627853021 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000119 0.000000 0.000183 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) = -0.887778871379E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120642 0.000016198 -0.000603097 2 6 -0.015953514 -0.005016500 0.008024820 3 6 -0.015969028 0.005023854 0.008027992 4 6 -0.000126502 -0.000018131 -0.000598257 5 1 0.000337591 0.000125016 0.000385382 6 1 0.000076794 -0.000038100 -0.000502663 7 1 0.000335533 -0.000125856 0.000385153 8 1 0.000075483 0.000038256 -0.000500467 9 6 0.000613574 -0.003794535 0.001494726 10 1 0.000636848 0.000237907 -0.000659966 11 6 0.000611193 0.003798913 0.001498071 12 1 0.000636218 -0.000238921 -0.000659762 13 1 -0.000409592 0.000189762 0.000337508 14 1 -0.000410829 -0.000189899 0.000337894 15 6 0.014171633 -0.004026846 -0.011225818 16 1 -0.001042599 0.000272312 0.001237956 17 6 0.014159699 0.004022295 -0.011223139 18 1 -0.001039289 -0.000272066 0.001235492 19 8 0.000950343 0.000486271 0.001042328 20 8 0.000944845 -0.000489322 0.001059906 21 6 0.001360499 -0.000000880 0.000799381 22 1 0.000100719 -0.000000208 0.000057959 23 1 0.000061020 0.000000478 0.000048603 ------------------------------------------------------------------- Cartesian Forces: Max 0.015969028 RMS 0.004544723 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 = 0.000016895 at pt 45 Maximum DWI gradient std dev = 0.018740760 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51521 # 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 -0.722423 -0.769847 1.452165 2 6 0 -1.162939 -1.368275 0.143103 3 6 0 -1.162889 1.368275 0.142130 4 6 0 -0.722342 0.770769 1.451611 5 1 0 -1.431301 -1.137861 2.225878 6 1 0 0.271499 -1.161097 1.745764 7 1 0 -1.431105 1.139432 2.225113 8 1 0 0.271649 1.162134 1.744849 9 6 0 -2.039205 -0.717499 -0.676701 10 1 0 -2.615263 -1.241033 -1.433213 11 6 0 -2.039197 0.716932 -0.677199 12 1 0 -2.615282 1.239953 -1.434042 13 1 0 -0.964623 2.434338 0.035961 14 1 0 -0.964498 -2.434360 0.037582 15 6 0 0.650941 0.683812 -1.008933 16 1 0 0.306196 1.433836 -1.692517 17 6 0 0.650930 -0.683924 -1.008936 18 1 0 0.305759 -1.433988 -1.692247 19 8 0 1.679359 1.166044 -0.176965 20 8 0 1.679458 -1.166214 -0.177206 21 6 0 2.345510 -0.000109 0.380631 22 1 0 3.387215 -0.000048 0.033447 23 1 0 2.200786 -0.000225 1.468358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505261 0.000000 3 C 2.545931 2.736550 0.000000 4 C 1.540616 2.545943 1.505268 0.000000 5 H 1.112013 2.112595 3.270285 2.178298 0.000000 6 H 1.107771 2.160800 3.320667 2.192339 1.769343 7 H 2.178308 3.270363 2.112611 1.112009 2.277293 8 H 2.192349 3.320633 2.160810 1.107779 2.901966 9 C 2.503742 1.365075 2.406006 2.911834 2.995199 10 H 3.482853 2.147140 3.376327 3.994084 3.847253 11 C 2.911803 2.405995 1.365088 2.503765 3.498235 12 H 3.994046 3.376320 2.147145 3.482865 4.522258 13 H 3.511566 3.809287 1.089528 2.197777 4.215937 14 H 2.197783 1.089519 3.809242 3.511548 2.586011 15 C 3.171160 2.971263 2.254643 2.819174 4.256550 16 H 3.975336 3.657825 2.351263 3.373883 4.998633 17 C 2.819663 2.255138 2.970927 3.171166 3.873727 18 H 3.374251 2.351574 3.657122 3.975146 4.296134 19 O 3.488595 3.821501 2.867244 2.928595 4.556077 20 O 2.929332 2.867515 3.821589 3.489066 3.930958 21 C 3.339594 3.773262 3.773356 3.339605 4.354734 22 H 4.415255 4.752680 4.752637 4.415179 5.414745 23 H 3.022867 3.865553 3.866003 3.023142 3.880735 6 7 8 9 10 6 H 0.000000 7 H 2.901908 0.000000 8 H 2.323231 1.769333 0.000000 9 C 3.377050 3.498357 3.838876 0.000000 10 H 4.294843 4.522410 4.920320 1.085468 0.000000 11 C 3.838888 2.995279 3.377060 1.434431 2.176473 12 H 4.920336 3.847310 4.294854 2.176476 2.480986 13 H 4.168762 2.585879 2.463162 3.405390 4.288523 14 H 2.463082 4.216042 4.168644 2.147745 2.512428 15 C 3.337067 3.873184 2.820632 3.051382 3.814857 16 H 4.307743 4.295662 3.448260 3.340812 3.969519 17 C 2.821353 4.256591 3.336932 2.710780 3.340419 18 H 3.448994 4.998490 4.307510 2.653968 2.938827 19 O 3.330847 3.930098 2.382232 4.198236 5.080941 20 O 2.383314 4.556615 3.331280 3.778795 4.475241 21 C 2.740985 4.354708 2.740948 4.567091 5.425789 22 H 3.740020 5.414612 3.739828 5.519518 6.302450 23 H 2.268639 3.880995 2.269161 4.805546 5.757868 11 12 13 14 15 11 C 0.000000 12 H 1.085465 0.000000 13 H 2.147740 2.512397 0.000000 14 H 3.405369 4.288513 4.868698 0.000000 15 C 2.710717 3.340392 2.601190 3.664401 0.000000 16 H 2.654372 2.939291 2.367197 4.423895 1.071761 17 C 3.051103 3.814466 3.664065 2.601698 1.367735 18 H 3.340000 3.968515 4.423180 2.367827 2.251920 19 O 3.778835 4.475449 2.940161 4.472015 1.407964 20 O 4.198169 5.080754 4.472200 2.940209 2.274249 21 C 4.567145 5.425886 4.123386 4.123034 2.295691 22 H 5.519513 6.302467 4.986455 4.986311 3.006894 23 H 4.805745 5.758165 4.242484 4.241598 3.001149 16 17 18 19 20 16 H 0.000000 17 C 2.251894 0.000000 18 H 2.867823 1.071752 0.000000 19 O 2.062568 2.274253 3.308024 0.000000 20 O 3.307910 1.407924 2.062547 2.332258 0.000000 21 C 3.242366 2.295670 3.242440 1.454161 1.454169 22 H 3.811515 3.006910 3.811768 2.078657 2.078642 23 H 3.954381 3.001080 3.954267 2.083064 2.083073 21 22 23 21 C 0.000000 22 H 1.098038 0.000000 23 H 1.097312 1.861877 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): 1.8852777 1.0862993 1.0133902 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 382.6733564807 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120560655909E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.64D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 -0.000538330 -0.000044371 -0.000437270 2 6 -0.018420233 -0.006090145 0.009776243 3 6 -0.018436171 0.006099791 0.009782199 4 6 -0.000545571 0.000042797 -0.000433686 5 1 0.000490858 0.000167184 0.000583098 6 1 0.000111270 -0.000029020 -0.000687796 7 1 0.000489197 -0.000168010 0.000583163 8 1 0.000109925 0.000029173 -0.000686421 9 6 0.000181024 -0.003601411 0.001363397 10 1 0.000696608 0.000259250 -0.000748088 11 6 0.000176499 0.003603778 0.001364530 12 1 0.000696130 -0.000259927 -0.000747834 13 1 -0.000743869 0.000311942 0.000542336 14 1 -0.000744640 -0.000311836 0.000542586 15 6 0.016639268 -0.003584824 -0.013491583 16 1 -0.000996122 0.000300581 0.001204080 17 6 0.016626129 0.003579470 -0.013488977 18 1 -0.000992979 -0.000299709 0.001201996 19 8 0.001594665 0.000572828 0.001303034 20 8 0.001588399 -0.000576869 0.001321087 21 6 0.001786562 -0.000000903 0.001012593 22 1 0.000140020 -0.000000290 0.000076684 23 1 0.000091361 0.000000521 0.000064629 ------------------------------------------------------------------- Cartesian Forces: Max 0.018436171 RMS 0.005306798 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 = 0.000011149 at pt 45 Maximum DWI gradient std dev = 0.010336757 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.77282 # 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 -0.723049 -0.769901 1.451913 2 6 0 -1.178909 -1.373511 0.151590 3 6 0 -1.178873 1.373519 0.150622 4 6 0 -0.722974 0.770822 1.451362 5 1 0 -1.425867 -1.136158 2.232607 6 1 0 0.272857 -1.161291 1.738277 7 1 0 -1.425687 1.137721 2.231844 8 1 0 0.272993 1.162330 1.737374 9 6 0 -2.039137 -0.720451 -0.675563 10 1 0 -2.608495 -1.238604 -1.440921 11 6 0 -2.039133 0.719886 -0.676060 12 1 0 -2.608518 1.237518 -1.441748 13 1 0 -0.973637 2.437937 0.042245 14 1 0 -0.973517 -2.437957 0.043867 15 6 0 0.665406 0.680776 -1.020650 16 1 0 0.296572 1.437984 -1.682330 17 6 0 0.665384 -0.680892 -1.020652 18 1 0 0.296165 -1.438124 -1.682079 19 8 0 1.680553 1.166415 -0.176105 20 8 0 1.680648 -1.166587 -0.176335 21 6 0 2.347128 -0.000110 0.381525 22 1 0 3.388794 -0.000051 0.034299 23 1 0 2.201814 -0.000220 1.469075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504325 0.000000 3 C 2.548604 2.747030 0.000000 4 C 1.540723 2.548616 1.504331 0.000000 5 H 1.112466 2.109018 3.270190 2.177378 0.000000 6 H 1.107708 2.161073 3.324670 2.192501 1.769366 7 H 2.177387 3.270266 2.109028 1.112462 2.273880 8 H 2.192511 3.324638 2.161087 1.107715 2.900764 9 C 2.502137 1.360390 2.409843 2.912042 3.001061 10 H 3.484693 2.144297 3.376391 3.994782 3.860559 11 C 2.912012 2.409834 1.360399 2.502158 3.504474 12 H 3.994747 3.376385 2.144300 3.484705 4.531433 13 H 3.512860 3.818537 1.089428 2.197206 4.216201 14 H 2.197212 1.089420 3.818497 3.512844 2.586481 15 C 3.185254 2.999290 2.291973 2.836644 4.272980 16 H 3.967098 3.666716 2.353892 3.362232 4.991967 17 C 2.837119 2.292442 2.998962 3.185257 3.894135 18 H 3.362622 2.354222 3.666043 3.966931 4.287347 19 O 3.489565 3.838637 2.885475 2.929520 4.555610 20 O 2.930240 2.885727 3.838737 3.490035 3.931203 21 C 3.341301 3.791047 3.791155 3.341319 4.353458 22 H 4.416961 4.771170 4.771143 4.416893 5.413341 23 H 3.024487 3.879560 3.880016 3.024765 3.877294 6 7 8 9 10 6 H 0.000000 7 H 2.900710 0.000000 8 H 2.323622 1.769356 0.000000 9 C 3.371391 3.504588 3.835762 0.000000 10 H 4.291325 4.531574 4.916200 1.085553 0.000000 11 C 3.835773 3.001134 3.371402 1.440337 2.178272 12 H 4.916214 3.860612 4.291337 2.178274 2.476122 13 H 4.169498 2.586359 2.460634 3.409685 4.288297 14 H 2.460558 4.216299 4.169391 2.145450 2.513205 15 C 3.340507 3.893608 2.827115 3.065465 3.818256 16 H 4.296202 4.286851 3.430877 3.335859 3.957501 17 C 2.827817 4.273015 3.340381 2.726735 3.347529 18 H 3.431620 4.991848 4.295993 2.642303 2.921475 19 O 3.326362 3.930365 2.375425 4.200692 5.077382 20 O 2.376477 4.556147 3.326804 3.779559 4.472260 21 C 2.737100 4.353443 2.737083 4.568987 5.423410 22 H 3.736454 5.413220 3.736282 5.521351 6.299029 23 H 2.267473 3.877562 2.268007 4.806648 5.756800 11 12 13 14 15 11 C 0.000000 12 H 1.085550 0.000000 13 H 2.145447 2.513180 0.000000 14 H 3.409664 4.288286 4.875894 0.000000 15 C 2.726684 3.347516 2.627512 3.680457 0.000000 16 H 2.642681 2.921919 2.363788 4.428973 1.071085 17 C 3.065182 3.817860 3.680113 2.628017 1.361668 18 H 3.335072 3.956514 4.428266 2.364455 2.250237 19 O 3.779605 4.472476 2.951130 4.481515 1.406992 20 O 4.200629 5.077197 4.481695 2.951180 2.270756 21 C 4.569045 5.423511 4.133601 4.133255 2.293009 22 H 5.521351 6.299051 4.997464 4.997323 2.998880 23 H 4.806848 5.757098 4.250169 4.249295 3.003836 16 17 18 19 20 16 H 0.000000 17 C 2.250217 0.000000 18 H 2.876108 1.071078 0.000000 19 O 2.063461 2.270765 3.311814 0.000000 20 O 3.311718 1.406958 2.063441 2.333002 0.000000 21 C 3.245365 2.292996 3.245427 1.454666 1.454673 22 H 3.817931 2.998905 3.818162 2.079182 2.079167 23 H 3.953445 3.003776 3.953332 2.083114 2.083122 21 22 23 21 C 0.000000 22 H 1.098014 0.000000 23 H 1.097214 1.862123 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): 1.8787264 1.0814444 1.0093659 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 382.3358005806 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155360642733E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001002079 -0.000106808 -0.000142095 2 6 -0.019077115 -0.006437384 0.010519107 3 6 -0.019093832 0.006447360 0.010525116 4 6 -0.001010030 0.000105424 -0.000138832 5 1 0.000617470 0.000185613 0.000739515 6 1 0.000132208 -0.000010362 -0.000827788 7 1 0.000616065 -0.000186328 0.000739794 8 1 0.000130918 0.000010475 -0.000826832 9 6 -0.000272736 -0.002986331 0.001089764 10 1 0.000676751 0.000252441 -0.000741069 11 6 -0.000277373 0.002988282 0.001091099 12 1 0.000676355 -0.000253014 -0.000740818 13 1 -0.001073965 0.000410207 0.000728036 14 1 -0.001074333 -0.000409938 0.000728244 15 6 0.017433337 -0.002743761 -0.014424214 16 1 -0.000774663 0.000269198 0.001002052 17 6 0.017421053 0.002738810 -0.014421280 18 1 -0.000771879 -0.000268382 0.000999949 19 8 0.002181397 0.000564941 0.001389438 20 8 0.002174277 -0.000569647 0.001407529 21 6 0.002081994 -0.000000973 0.001134099 22 1 0.000170815 -0.000000343 0.000094214 23 1 0.000115365 0.000000522 0.000074972 ------------------------------------------------------------------- Cartesian Forces: Max 0.019093832 RMS 0.005550982 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 = 0.000006722 at pt 34 Maximum DWI gradient std dev = 0.007210347 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03044 # 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 -0.724043 -0.769998 1.451925 2 6 0 -1.194697 -1.378759 0.160298 3 6 0 -1.194675 1.378775 0.159335 4 6 0 -0.723975 0.770918 1.451376 5 1 0 -1.419452 -1.134423 2.240560 6 1 0 0.274356 -1.161295 1.729726 7 1 0 -1.419284 1.135980 2.239800 8 1 0 0.274480 1.162334 1.728831 9 6 0 -2.039441 -0.722757 -0.674706 10 1 0 -2.602237 -1.236332 -1.448132 11 6 0 -2.039442 0.722194 -0.675202 12 1 0 -2.602264 1.235240 -1.448957 13 1 0 -0.985589 2.442258 0.050118 14 1 0 -0.985471 -2.442276 0.051743 15 6 0 0.679860 0.678574 -1.032599 16 1 0 0.289761 1.441348 -1.674433 17 6 0 0.679828 -0.678694 -1.032598 18 1 0 0.289382 -1.441479 -1.674199 19 8 0 1.682063 1.166751 -0.175251 20 8 0 1.682153 -1.166926 -0.175470 21 6 0 2.348927 -0.000111 0.382480 22 1 0 3.390609 -0.000054 0.035310 23 1 0 2.203024 -0.000215 1.469853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503464 0.000000 3 C 2.551374 2.757534 0.000000 4 C 1.540916 2.551387 1.503469 0.000000 5 H 1.112809 2.106585 3.270808 2.176425 0.000000 6 H 1.107739 2.160674 3.328083 2.192621 1.769367 7 H 2.176434 3.270884 2.106592 1.112806 2.270404 8 H 2.192632 3.328052 2.160689 1.107745 2.899374 9 C 2.501013 1.356895 2.413648 2.912344 3.008759 10 H 3.486462 2.142079 3.376977 3.995507 3.875025 11 C 2.912316 2.413640 1.356902 2.501032 3.511849 12 H 3.995474 3.376972 2.142082 3.486474 4.541683 13 H 3.514550 3.828320 1.089331 2.196667 4.216506 14 H 2.196672 1.089324 3.828286 3.514537 2.586452 15 C 3.200338 3.028132 2.329135 2.854717 4.290412 16 H 3.961309 3.677344 2.360121 3.353777 4.988304 17 C 2.855178 2.329579 3.027812 3.200338 3.915128 18 H 3.354187 2.360467 3.676698 3.961163 4.282491 19 O 3.491138 3.855900 2.903881 2.931146 4.555320 20 O 2.931850 2.904114 3.856012 3.491607 3.931692 21 C 3.343588 3.808846 3.808967 3.343613 4.351988 22 H 4.419273 4.789727 4.789717 4.419213 5.411710 23 H 3.026649 3.893562 3.894024 3.026930 3.873338 6 7 8 9 10 6 H 0.000000 7 H 2.899322 0.000000 8 H 2.323629 1.769356 0.000000 9 C 3.365600 3.511957 3.832074 0.000000 10 H 4.287097 4.541815 4.911435 1.085673 0.000000 11 C 3.832084 3.008829 3.365610 1.444952 2.179446 12 H 4.911451 3.875077 4.287109 2.179447 2.471572 13 H 4.170628 2.586341 2.458466 3.413693 4.288395 14 H 2.458394 4.216598 4.170529 2.143671 2.513535 15 C 3.343649 3.914616 2.832640 3.080002 3.822525 16 H 4.285124 4.281974 3.414716 3.332865 3.947764 17 C 2.833327 4.290443 3.343528 2.743074 3.354934 18 H 3.415470 4.988209 4.284936 2.634191 2.907688 19 O 3.321201 3.930875 2.367876 4.203485 5.074472 20 O 2.368901 4.555855 3.321650 3.781109 4.469954 21 C 2.732629 4.351983 2.732630 4.571393 5.421569 22 H 3.732367 5.411601 3.732214 5.523755 6.296284 23 H 2.266142 3.873613 2.266687 4.808296 5.756141 11 12 13 14 15 11 C 0.000000 12 H 1.085671 0.000000 13 H 2.143669 2.513515 0.000000 14 H 3.413674 4.288385 4.884534 0.000000 15 C 2.743034 3.354932 2.656422 3.699841 0.000000 16 H 2.634546 2.908115 2.366942 4.437165 1.070492 17 C 3.079715 3.822124 3.699491 2.656922 1.357268 18 H 3.332101 3.946793 4.436467 2.367640 2.249166 19 O 3.781161 4.470176 2.965481 4.493588 1.406333 20 O 4.203424 5.074288 4.493768 2.965529 2.268288 21 C 4.571454 5.421673 4.146640 4.146295 2.291036 22 H 5.523760 6.296311 5.011609 5.011466 2.991509 23 H 4.808497 5.756439 4.260114 4.259248 3.007166 16 17 18 19 20 16 H 0.000000 17 C 2.249152 0.000000 18 H 2.882828 1.070487 0.000000 19 O 2.064328 2.268300 3.315007 0.000000 20 O 3.314927 1.406305 2.064311 2.333677 0.000000 21 C 3.247900 2.291029 3.247953 1.455107 1.455113 22 H 3.823103 2.991540 3.823315 2.079640 2.079625 23 H 3.952873 3.007111 3.952762 2.083165 2.083172 21 22 23 21 C 0.000000 22 H 1.098012 0.000000 23 H 1.097117 1.862330 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): 1.8717252 1.0761917 1.0050946 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 381.9589717359 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190716398334E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001430713 -0.000152604 0.000188189 2 6 -0.018765239 -0.006269097 0.010585346 3 6 -0.018781537 0.006278975 0.010591233 4 6 -0.001439000 0.000151488 0.000191376 5 1 0.000710033 0.000180330 0.000841769 6 1 0.000139095 0.000012401 -0.000922696 7 1 0.000708811 -0.000180965 0.000842177 8 1 0.000137856 -0.000012339 -0.000921973 9 6 -0.000612932 -0.002323352 0.000823920 10 1 0.000613786 0.000230227 -0.000680569 11 6 -0.000617727 0.002324842 0.000825435 12 1 0.000613422 -0.000230737 -0.000680345 13 1 -0.001357732 0.000475292 0.000878226 14 1 -0.001357780 -0.000474884 0.000878346 15 6 0.017264926 -0.001953820 -0.014476253 16 1 -0.000491803 0.000215362 0.000734120 17 6 0.017254410 0.001949592 -0.014473238 18 1 -0.000489363 -0.000214690 0.000732100 19 8 0.002655821 0.000484808 0.001324368 20 8 0.002647890 -0.000489911 0.001342224 21 6 0.002272904 -0.000001037 0.001184790 22 1 0.000194250 -0.000000384 0.000111360 23 1 0.000130619 0.000000501 0.000080094 ------------------------------------------------------------------- Cartesian Forces: Max 0.018781537 RMS 0.005497718 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 = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005234255 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.28807 # 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 -0.725398 -0.770126 1.452207 2 6 0 -1.210330 -1.383861 0.169102 3 6 0 -1.210321 1.383886 0.168144 4 6 0 -0.725337 0.771045 1.451661 5 1 0 -1.412155 -1.132805 2.249508 6 1 0 0.275927 -1.161085 1.720216 7 1 0 -1.411999 1.134356 2.248752 8 1 0 0.276038 1.162125 1.719327 9 6 0 -2.040012 -0.724553 -0.674060 10 1 0 -2.596565 -1.234249 -1.454738 11 6 0 -2.040017 0.723991 -0.674554 12 1 0 -2.596595 1.233153 -1.455560 13 1 0 -1.000378 2.447168 0.059503 14 1 0 -1.000260 -2.447181 0.061129 15 6 0 0.694255 0.676985 -1.044639 16 1 0 0.285765 1.443987 -1.668905 17 6 0 0.694215 -0.677109 -1.044636 18 1 0 0.285409 -1.444110 -1.668689 19 8 0 1.683873 1.167028 -0.174457 20 8 0 1.683957 -1.167206 -0.174664 21 6 0 2.350898 -0.000111 0.383481 22 1 0 3.392667 -0.000059 0.036516 23 1 0 2.204371 -0.000210 1.470674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502727 0.000000 3 C 2.554160 2.767747 0.000000 4 C 1.541171 2.554172 1.502730 0.000000 5 H 1.113040 2.105196 3.272085 2.175528 0.000000 6 H 1.107849 2.159755 3.330876 2.192665 1.769341 7 H 2.175536 3.272160 2.105200 1.113038 2.267161 8 H 2.192675 3.330846 2.159771 1.107855 2.897894 9 C 2.500259 1.354246 2.417273 2.912709 3.017966 10 H 3.488123 2.140301 3.377876 3.996230 3.890315 11 C 2.912683 2.417266 1.354251 2.500277 3.520233 12 H 3.996200 3.377872 2.140302 3.488135 4.552821 13 H 3.516564 3.838343 1.089242 2.196165 4.216857 14 H 2.196170 1.089237 3.838314 3.516552 2.585777 15 C 3.216175 3.057400 2.366001 2.873256 4.308561 16 H 3.958041 3.689620 2.369944 3.348599 4.987659 17 C 2.873704 2.366421 3.057088 3.216174 3.936475 18 H 3.349027 2.370304 3.689001 3.957917 4.281460 19 O 3.493306 3.873174 2.922458 2.933489 4.555241 20 O 2.934174 2.922672 3.873298 3.493773 3.932392 21 C 3.346445 3.826625 3.826760 3.346478 4.350358 22 H 4.422177 4.808333 4.808340 4.422126 5.409877 23 H 3.029300 3.907526 3.907995 3.029585 3.868929 6 7 8 9 10 6 H 0.000000 7 H 2.897843 0.000000 8 H 2.323211 1.769331 0.000000 9 C 3.359567 3.520337 3.827786 0.000000 10 H 4.282160 4.552947 4.906032 1.085817 0.000000 11 C 3.827797 3.018033 3.359575 1.448544 2.180169 12 H 4.906049 3.890368 4.282170 2.180170 2.467402 13 H 4.172099 2.585676 2.456744 3.417422 4.288773 14 H 2.456677 4.216946 4.172008 2.142203 2.513413 15 C 3.346330 3.935977 2.837213 3.094811 3.827596 16 H 4.274651 4.280924 3.399950 3.331895 3.940386 17 C 2.837887 4.308590 3.346214 2.759633 3.362710 18 H 3.400716 4.987587 4.274483 2.629570 2.897515 19 O 3.315450 3.931594 2.359755 4.206543 5.072218 20 O 2.360754 4.555775 3.315905 3.783291 4.468328 21 C 2.727678 4.350361 2.727695 4.574199 5.420288 22 H 3.727855 5.409779 3.727721 5.526646 6.294280 23 H 2.264686 3.869208 2.265241 4.810337 5.755855 11 12 13 14 15 11 C 0.000000 12 H 1.085816 0.000000 13 H 2.142202 2.513396 0.000000 14 H 3.417405 4.288763 4.894350 0.000000 15 C 2.759604 3.362718 2.687835 3.722165 0.000000 16 H 2.629903 2.897925 2.376538 4.448378 1.069983 17 C 3.094522 3.827191 3.721811 2.688329 1.354094 18 H 3.331152 3.939430 4.447690 2.377260 2.248475 19 O 3.783350 4.468558 2.983069 4.508057 1.405953 20 O 4.206483 5.072036 4.508236 2.983112 2.266586 21 C 4.574264 5.420396 4.162354 4.162009 2.289640 22 H 5.526656 6.294312 5.028747 5.028600 2.984747 23 H 4.810540 5.756154 4.272175 4.271316 3.010954 16 17 18 19 20 16 H 0.000000 17 C 2.248464 0.000000 18 H 2.888097 1.069979 0.000000 19 O 2.065136 2.266600 3.317600 0.000000 20 O 3.317533 1.405929 2.065121 2.334234 0.000000 21 C 3.249997 2.289638 3.250042 1.455483 1.455488 22 H 3.827083 2.984784 3.827279 2.080043 2.080029 23 H 3.952684 3.010905 3.952577 2.083223 2.083231 21 22 23 21 C 0.000000 22 H 1.098030 0.000000 23 H 1.097023 1.862487 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): 1.8644691 1.0706029 1.0006367 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 381.5517408981 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000061 0.000000 0.000197 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) = -0.225263344516E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787057 -0.000176137 0.000497055 2 6 -0.017947188 -0.005781343 0.010241107 3 6 -0.017962477 0.005790704 0.010246721 4 6 -0.001795426 0.000175299 0.000500263 5 1 0.000766863 0.000157266 0.000891156 6 1 0.000133020 0.000034915 -0.000976128 7 1 0.000765770 -0.000157839 0.000891618 8 1 0.000131831 -0.000034892 -0.000975529 9 6 -0.000827331 -0.001751512 0.000605197 10 1 0.000530507 0.000200556 -0.000595018 11 6 -0.000832174 0.001752656 0.000606879 12 1 0.000530155 -0.000201008 -0.000594803 13 1 -0.001575091 0.000506754 0.000987387 14 1 -0.001574896 -0.000506217 0.000987421 15 6 0.016568719 -0.001345711 -0.013966799 16 1 -0.000214488 0.000159826 0.000462524 17 6 0.016560373 0.001342254 -0.013963972 18 1 -0.000212390 -0.000159327 0.000460669 19 8 0.003009761 0.000359915 0.001142484 20 8 0.003001080 -0.000365139 0.001159869 21 6 0.002382747 -0.000001072 0.001183295 22 1 0.000211303 -0.000000417 0.000127897 23 1 0.000136388 0.000000470 0.000080708 ------------------------------------------------------------------- Cartesian Forces: Max 0.017962477 RMS 0.005277100 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 = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003939921 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54572 # 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 -0.727101 -0.770269 1.452753 2 6 0 -1.225831 -1.388700 0.177923 3 6 0 -1.225835 1.388733 0.176970 4 6 0 -0.727047 0.771187 1.452210 5 1 0 -1.404115 -1.131420 2.259203 6 1 0 0.277486 -1.160661 1.709882 7 1 0 -1.403970 1.132965 2.258453 8 1 0 0.277586 1.161701 1.708999 9 6 0 -2.040774 -0.725953 -0.673574 10 1 0 -2.591527 -1.232379 -1.460682 11 6 0 -2.040783 0.725392 -0.674067 12 1 0 -2.591561 1.231278 -1.461503 13 1 0 -1.017792 2.452510 0.070281 14 1 0 -1.017671 -2.452517 0.071906 15 6 0 0.708566 0.675834 -1.056650 16 1 0 0.284428 1.445990 -1.665677 17 6 0 0.708520 -0.675961 -1.056644 18 1 0 0.284093 -1.446107 -1.665479 19 8 0 1.685970 1.167228 -0.173774 20 8 0 1.686048 -1.167410 -0.173970 21 6 0 2.353033 -0.000112 0.384512 22 1 0 3.394972 -0.000063 0.037949 23 1 0 2.205796 -0.000205 1.471519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502125 0.000000 3 C 2.556883 2.777434 0.000000 4 C 1.541457 2.556894 1.502128 0.000000 5 H 1.113167 2.104687 3.273935 2.174759 0.000000 6 H 1.108024 2.158440 3.333047 2.192606 1.769292 7 H 2.174766 3.274009 2.104690 1.113165 2.264386 8 H 2.192616 3.333017 2.158456 1.108029 2.896419 9 C 2.499793 1.352188 2.420629 2.913119 3.028353 10 H 3.489661 2.138829 3.378941 3.996936 3.906109 11 C 2.913095 2.420624 1.352192 2.499810 3.529471 12 H 3.996910 3.378938 2.138829 3.489673 4.564649 13 H 3.518812 3.848345 1.089167 2.195702 4.217248 14 H 2.195706 1.089163 3.848321 3.518802 2.584358 15 C 3.232562 3.086805 2.402489 2.892137 4.327178 16 H 3.957222 3.703406 2.383175 3.346589 4.989881 17 C 2.892572 2.402887 3.086502 3.232559 3.957969 18 H 3.347034 2.383547 3.702812 3.957118 4.283947 19 O 3.496054 3.890378 2.941206 2.936549 4.555413 20 O 2.937215 2.941401 3.890513 3.496520 3.933285 21 C 3.349852 3.844363 3.844511 3.349892 4.348619 22 H 4.425649 4.826979 4.827001 4.425608 5.407881 23 H 3.032364 3.921399 3.921874 3.032654 3.864136 6 7 8 9 10 6 H 0.000000 7 H 2.896368 0.000000 8 H 2.322362 1.769281 0.000000 9 C 3.353232 3.529571 3.822915 0.000000 10 H 4.276547 4.564768 4.900031 1.085972 0.000000 11 C 3.822928 3.028418 3.353237 1.451345 2.180584 12 H 4.900049 3.906162 4.276555 2.180585 2.463657 13 H 4.173852 2.584265 2.455522 3.420882 4.289393 14 H 2.455461 4.217333 4.173767 2.140912 2.512884 15 C 3.348468 3.957484 2.840884 3.109763 3.833423 16 H 4.264865 4.283394 3.386637 3.332892 3.935327 17 C 2.841547 4.327204 3.348356 2.776303 3.370928 18 H 3.387415 4.989831 4.264716 2.628213 2.890815 19 O 3.309237 3.932509 2.351257 4.209816 5.070623 20 O 2.352230 4.555943 3.309697 3.785986 4.467382 21 C 2.722384 4.348631 2.722418 4.577328 5.419585 22 H 3.723045 5.407794 3.722929 5.529965 6.293065 23 H 2.263151 3.864421 2.263717 4.812638 5.755898 11 12 13 14 15 11 C 0.000000 12 H 1.085971 0.000000 13 H 2.140911 2.512870 0.000000 14 H 3.420868 4.289384 4.905027 0.000000 15 C 2.776283 3.370944 2.721555 3.747014 0.000000 16 H 2.628528 2.891211 2.392155 4.462400 1.069555 17 C 3.109473 3.833015 3.746657 2.722042 1.351795 18 H 3.332169 3.934385 4.461724 2.392897 2.247996 19 O 3.786053 4.467619 3.003638 4.524664 1.405793 20 O 4.209758 5.070442 4.524846 3.003673 2.265424 21 C 4.577397 5.419696 4.180498 4.180150 2.288694 22 H 5.529980 6.293102 5.048628 5.048475 2.978550 23 H 4.812843 5.756197 4.286117 4.285264 3.015023 16 17 18 19 20 16 H 0.000000 17 C 2.247989 0.000000 18 H 2.892098 1.069553 0.000000 19 O 2.065867 2.265439 3.319633 0.000000 20 O 3.319577 1.405773 2.065853 2.334638 0.000000 21 C 3.251710 2.288696 3.251750 1.455795 1.455800 22 H 3.830000 2.978590 3.830180 2.080405 2.080392 23 H 3.952865 3.014978 3.952763 2.083293 2.083300 21 22 23 21 C 0.000000 22 H 1.098063 0.000000 23 H 1.096934 1.862596 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): 1.8571220 1.0647329 0.9960383 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 381.1219563708 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258255605643E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002060336 -0.000179087 0.000756781 2 6 -0.016876449 -0.005128039 0.009674038 3 6 -0.016890426 0.005136659 0.009679283 4 6 -0.002068603 0.000178511 0.000760011 5 1 0.000790314 0.000124616 0.000896257 6 1 0.000116162 0.000054208 -0.000993454 7 1 0.000789302 -0.000125142 0.000896718 8 1 0.000115023 -0.000054211 -0.000992913 9 6 -0.000945241 -0.001299728 0.000431870 10 1 0.000441444 0.000168426 -0.000502767 11 6 -0.000950001 0.001300621 0.000433722 12 1 0.000441089 -0.000168814 -0.000502557 13 1 -0.001720839 0.000508140 0.001056390 14 1 -0.001720458 -0.000507522 0.001056339 15 6 0.015598932 -0.000914950 -0.013119688 16 1 0.000024273 0.000112080 0.000221359 17 6 0.015592713 0.000912177 -0.013117288 18 1 0.000026066 -0.000111727 0.000219710 19 8 0.003259738 0.000218327 0.000881881 20 8 0.003250485 -0.000223440 0.000898676 21 6 0.002430584 -0.000001104 0.001144471 22 1 0.000223000 -0.000000439 0.000143404 23 1 0.000133227 0.000000438 0.000077758 ------------------------------------------------------------------- Cartesian Forces: Max 0.016890426 RMS 0.004967267 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090506 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80338 # 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 -0.729133 -0.770415 1.453548 2 6 0 -1.241223 -1.393200 0.186718 3 6 0 -1.241240 1.393240 0.185770 4 6 0 -0.729087 0.771332 1.453008 5 1 0 -1.395495 -1.130342 2.269411 6 1 0 0.278948 -1.160036 1.698875 7 1 0 -1.395361 1.131881 2.268666 8 1 0 0.279034 1.161076 1.697999 9 6 0 -2.041677 -0.727047 -0.673217 10 1 0 -2.587143 -1.230733 -1.465959 11 6 0 -2.041690 0.726487 -0.673708 12 1 0 -2.587182 1.229628 -1.466777 13 1 0 -1.037550 2.458116 0.082306 14 1 0 -1.037424 -2.458116 0.083931 15 6 0 0.722784 0.674992 -1.068533 16 1 0 0.285500 1.447465 -1.664571 17 6 0 0.722733 -0.675121 -1.068526 18 1 0 0.285184 -1.447577 -1.664389 19 8 0 1.688346 1.167341 -0.173249 20 8 0 1.688418 -1.167527 -0.173434 21 6 0 2.355327 -0.000113 0.385560 22 1 0 3.397526 -0.000068 0.039640 23 1 0 2.207232 -0.000200 1.472367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.559476 2.786440 0.000000 4 C 1.541747 2.559487 1.501653 0.000000 5 H 1.113202 2.104877 3.276251 2.174161 0.000000 6 H 1.108250 2.156827 3.334618 2.192435 1.769224 7 H 2.174168 3.276324 2.104879 1.113200 2.262223 8 H 2.192445 3.334588 2.156843 1.108255 2.895022 9 C 2.499556 1.350546 2.423670 2.913566 3.039615 10 H 3.491076 2.137578 3.380074 3.997625 3.922129 11 C 2.913544 2.423665 1.350549 2.499571 3.539397 12 H 3.997601 3.380071 2.137578 3.491088 4.576972 13 H 3.521198 3.858111 1.089108 2.195270 4.217651 14 H 2.195275 1.089104 3.858090 3.521191 2.582155 15 C 3.249332 3.116151 2.438554 2.911250 4.346056 16 H 3.958679 3.718539 2.399507 3.347513 4.994702 17 C 2.911675 2.438933 3.115857 3.249329 3.979439 18 H 3.347972 2.399890 3.717970 3.958594 4.289534 19 O 3.499368 3.907470 2.960135 2.940327 4.555877 20 O 2.940973 2.960310 3.907614 3.499831 3.934386 21 C 3.353783 3.862046 3.862207 3.353832 4.346835 22 H 4.429660 4.845662 4.845700 4.429628 5.405780 23 H 3.035758 3.935121 3.935602 3.036051 3.859034 6 7 8 9 10 6 H 0.000000 7 H 2.894971 0.000000 8 H 2.321112 1.769213 0.000000 9 C 3.346580 3.539493 3.817509 0.000000 10 H 4.270322 4.577085 4.893501 1.086128 0.000000 11 C 3.817523 3.039679 3.346584 1.453534 2.180801 12 H 4.893521 3.922183 4.270328 2.180801 2.460361 13 H 4.175822 2.582072 2.454826 3.424084 4.290218 14 H 2.454769 4.217733 4.175743 2.139719 2.512023 15 C 3.350055 3.978967 2.843745 3.124777 3.839969 16 H 4.255805 4.288967 3.374750 3.335721 3.932464 17 C 2.844397 4.346082 3.349947 2.793013 3.379636 18 H 3.375539 4.994673 4.255674 2.629803 2.887328 19 O 3.302717 3.933632 2.342599 4.213282 5.069681 20 O 2.343545 4.556404 3.303182 3.789118 4.467107 21 C 2.716904 4.346857 2.716955 4.580730 5.419462 22 H 3.718080 5.405704 3.717983 5.533678 6.292665 23 H 2.261593 3.859323 2.262171 4.815087 5.756214 11 12 13 14 15 11 C 0.000000 12 H 1.086126 0.000000 13 H 2.139718 2.512011 0.000000 14 H 3.424072 4.290210 4.916233 0.000000 15 C 2.793001 3.379659 2.757306 3.773973 0.000000 16 H 2.630101 2.887711 2.413184 4.478945 1.069203 17 C 3.124487 3.839559 3.773617 2.757785 1.350114 18 H 3.335018 3.931535 4.478282 2.413939 2.247630 19 O 3.789193 4.467352 3.026866 4.543116 1.405791 20 O 4.213225 5.069501 4.543302 3.026891 2.264625 21 C 4.580803 5.419577 4.200770 4.200419 2.288089 22 H 5.533698 6.292708 5.070936 5.070773 2.972877 23 H 4.815293 5.756513 4.301651 4.300802 3.019212 16 17 18 19 20 16 H 0.000000 17 C 2.247625 0.000000 18 H 2.895042 1.069201 0.000000 19 O 2.066516 2.264641 3.321168 0.000000 20 O 3.321123 1.405774 2.066505 2.334868 0.000000 21 C 3.253108 2.288092 3.253143 1.456050 1.456055 22 H 3.832023 2.972919 3.832189 2.080736 2.080724 23 H 3.953375 3.019171 3.953278 2.083374 2.083381 21 22 23 21 C 0.000000 22 H 1.098107 0.000000 23 H 1.096850 1.862662 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): 1.8498104 1.0586257 0.9913302 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 380.6759408905 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289302455977E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002254286 -0.000166758 0.000958409 2 6 -0.015696457 -0.004416166 0.009003197 3 6 -0.015709015 0.004423936 0.009008042 4 6 -0.002262305 0.000166405 0.000961626 5 1 0.000785036 0.000089921 0.000868189 6 1 0.000091223 0.000068639 -0.000980812 7 1 0.000784071 -0.000090407 0.000868615 8 1 0.000090138 -0.000068652 -0.000980286 9 6 -0.000999708 -0.000957276 0.000294931 10 1 0.000355842 0.000136977 -0.000414808 11 6 -0.001004292 0.000957990 0.000296908 12 1 0.000355478 -0.000137297 -0.000414590 13 1 -0.001798845 0.000485125 0.001089141 14 1 -0.001798334 -0.000484457 0.001089016 15 6 0.014501752 -0.000621019 -0.012090029 16 1 0.000212657 0.000075105 0.000025656 17 6 0.014497410 0.000618787 -0.012088164 18 1 0.000214190 -0.000074872 0.000024216 19 8 0.003430536 0.000083332 0.000577628 20 8 0.003420880 -0.000088147 0.000593710 21 6 0.002431256 -0.000001120 0.001079766 22 1 0.000230243 -0.000000450 0.000157545 23 1 0.000122531 0.000000404 0.000072095 ------------------------------------------------------------------- Cartesian Forces: Max 0.015709015 RMS 0.004615949 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 = 0.000000843 at pt 34 Maximum DWI gradient std dev = 0.002567163 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06105 # 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 -0.731479 -0.770551 1.454575 2 6 0 -1.256526 -1.397313 0.195469 3 6 0 -1.256555 1.397360 0.194526 4 6 0 -0.731441 0.771469 1.454038 5 1 0 -1.386467 -1.129594 2.279927 6 1 0 0.280223 -1.159240 1.687357 7 1 0 -1.386344 1.131128 2.279187 8 1 0 0.280296 1.160279 1.686487 9 6 0 -2.042691 -0.727907 -0.672969 10 1 0 -2.583403 -1.229316 -1.470599 11 6 0 -2.042709 0.727347 -0.673458 12 1 0 -2.583446 1.228208 -1.471415 13 1 0 -1.059333 2.463824 0.095423 14 1 0 -1.059200 -2.463816 0.097045 15 6 0 0.736904 0.674368 -1.080213 16 1 0 0.288693 1.448519 -1.665343 17 6 0 0.736849 -0.674500 -1.080204 18 1 0 0.288395 -1.448628 -1.665176 19 8 0 1.691006 1.167368 -0.172925 20 8 0 1.691071 -1.167557 -0.173097 21 6 0 2.357774 -0.000115 0.386613 22 1 0 3.400333 -0.000074 0.041617 23 1 0 2.208609 -0.000196 1.473195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501283 0.000000 3 C 2.561888 2.794673 0.000000 4 C 1.542020 2.561898 1.501285 0.000000 5 H 1.113161 2.105593 3.278914 2.173750 0.000000 6 H 1.108516 2.154995 3.335631 2.192153 1.769145 7 H 2.173757 3.278985 2.105596 1.113159 2.260722 8 H 2.192163 3.335601 2.155009 1.108521 2.893750 9 C 2.499507 1.349201 2.426379 2.914045 3.051488 10 H 3.492382 2.136495 3.381212 3.998300 3.938153 11 C 2.914026 2.426375 1.349204 2.499521 3.549840 12 H 3.998279 3.381209 2.136495 3.492393 4.589614 13 H 3.523629 3.867463 1.089065 2.194861 4.218024 14 H 2.194865 1.089061 3.867446 3.523624 2.579191 15 C 3.266357 3.145312 2.474177 2.930511 4.365034 16 H 3.962185 3.734847 2.418578 3.351061 5.001798 17 C 2.930924 2.474539 3.145027 3.266356 4.000758 18 H 3.351533 2.418970 3.734302 3.962120 4.297765 19 O 3.503244 3.924442 2.979267 2.944825 4.556683 20 O 2.945450 2.979422 3.924594 3.503705 3.935735 21 C 3.358214 3.879673 3.879846 3.358271 4.345078 22 H 4.434181 4.864389 4.864443 4.434160 5.403638 23 H 3.039394 3.948630 3.949116 3.039692 3.853690 6 7 8 9 10 6 H 0.000000 7 H 2.893699 0.000000 8 H 2.319519 1.769134 0.000000 9 C 3.339628 3.549933 3.811633 0.000000 10 H 4.263561 4.589721 4.886526 1.086276 0.000000 11 C 3.811649 3.051551 3.339629 1.455254 2.180898 12 H 4.886547 3.938208 4.263564 2.180898 2.457524 13 H 4.177949 2.579116 2.454653 3.427034 4.291211 14 H 2.454601 4.218103 4.177876 2.138588 2.510915 15 C 3.351137 4.000297 2.845914 3.139805 3.847188 16 H 4.247479 4.297185 3.364211 3.340208 3.931623 17 C 2.846555 4.365060 3.351035 2.809722 3.388850 18 H 3.365010 5.001789 4.247365 2.633985 2.886725 19 O 3.296068 3.935003 2.334002 4.216942 5.069381 20 O 2.334920 4.557207 3.296537 3.792643 4.467488 21 C 2.711407 4.345108 2.711475 4.584374 5.419908 22 H 3.713114 5.403575 3.713038 5.537769 6.293086 23 H 2.260071 3.853986 2.260661 4.817586 5.756739 11 12 13 14 15 11 C 0.000000 12 H 1.086275 0.000000 13 H 2.138587 2.510905 0.000000 14 H 3.427023 4.291204 4.927640 0.000000 15 C 2.809716 3.388879 2.794770 3.802648 0.000000 16 H 2.634266 2.887096 2.438916 4.497688 1.068916 17 C 3.139516 3.846778 3.802294 2.795240 1.348868 18 H 3.339524 3.930708 4.497039 2.439681 2.247322 19 O 3.792727 4.467742 3.052405 4.563115 1.405891 20 O 4.216886 5.069202 4.563305 3.052418 2.264063 21 C 4.584452 5.420027 4.222843 4.222486 2.287733 22 H 5.537795 6.293135 5.095323 5.095149 2.967697 23 H 4.817794 5.757039 4.318460 4.317615 3.023383 16 17 18 19 20 16 H 0.000000 17 C 2.247319 0.000000 18 H 2.897148 1.068915 0.000000 19 O 2.067085 2.264077 3.322283 0.000000 20 O 3.322246 1.405876 2.067075 2.334925 0.000000 21 C 3.254253 2.287738 3.254283 1.456254 1.456259 22 H 3.833333 2.967740 3.833486 2.081045 2.081033 23 H 3.954147 3.023345 3.954055 2.083466 2.083472 21 22 23 21 C 0.000000 22 H 1.098159 0.000000 23 H 1.096773 1.862693 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): 1.8426263 1.0523149 0.9865305 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 380.2184483565 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318220647824E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002379936 -0.000145226 0.001103641 2 6 -0.014489990 -0.003713882 0.008298415 3 6 -0.014501133 0.003720789 0.008302863 4 6 -0.002387598 0.000145056 0.001106797 5 1 0.000756674 0.000058518 0.000817730 6 1 0.000061017 0.000077663 -0.000944586 7 1 0.000755735 -0.000058972 0.000818103 8 1 0.000059990 -0.000077675 -0.000944053 9 6 -0.001016615 -0.000703303 0.000187796 10 1 0.000279237 0.000108190 -0.000336793 11 6 -0.001020958 0.000703889 0.000189851 12 1 0.000278864 -0.000108443 -0.000336564 13 1 -0.001817864 0.000444127 0.001090794 14 1 -0.001817272 -0.000443444 0.001090610 15 6 0.013361120 -0.000423419 -0.010982855 16 1 0.000350657 0.000048506 -0.000121661 17 6 0.013358309 0.000421579 -0.010981554 18 1 0.000351974 -0.000048364 -0.000122909 19 8 0.003545624 -0.000029487 0.000258199 20 8 0.003535755 0.000025097 0.000273470 21 6 0.002396436 -0.000001121 0.000998088 22 1 0.000233828 -0.000000452 0.000170128 23 1 0.000106145 0.000000373 0.000064492 ------------------------------------------------------------------- Cartesian Forces: Max 0.014501133 RMS 0.004252229 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305635 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31873 # 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 -0.734126 -0.770671 1.455815 2 6 0 -1.271762 -1.401017 0.204173 3 6 0 -1.271802 1.401072 0.203234 4 6 0 -0.734097 0.771588 1.455282 5 1 0 -1.377202 -1.129163 2.290586 6 1 0 0.281226 -1.158309 1.675486 7 1 0 -1.377091 1.130692 2.289850 8 1 0 0.281287 1.159349 1.674623 9 6 0 -2.043804 -0.728584 -0.672812 10 1 0 -2.580267 -1.228122 -1.474661 11 6 0 -2.043826 0.728025 -0.673299 12 1 0 -2.580315 1.227011 -1.475474 13 1 0 -1.082815 2.469480 0.109464 14 1 0 -1.082674 -2.469464 0.111083 15 6 0 0.750925 0.673899 -1.091634 16 1 0 0.293713 1.449253 -1.667720 17 6 0 0.750867 -0.674032 -1.091625 18 1 0 0.293432 -1.449359 -1.667567 19 8 0 1.693963 1.167316 -0.172835 20 8 0 1.694019 -1.167508 -0.172995 21 6 0 2.360369 -0.000116 0.387657 22 1 0 3.403398 -0.000079 0.043909 23 1 0 2.209860 -0.000191 1.473984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500999 0.000000 3 C 2.564084 2.802090 0.000000 4 C 1.542259 2.564093 1.501001 0.000000 5 H 1.113061 2.106690 3.281805 2.173516 0.000000 6 H 1.108810 2.153008 3.336144 2.191774 1.769062 7 H 2.173522 3.281874 2.106693 1.113059 2.259855 8 H 2.191784 3.336114 2.153021 1.108816 2.892625 9 C 2.499616 1.348079 2.428761 2.914555 3.063748 10 H 3.493593 2.135547 3.382318 3.998969 3.954016 11 C 2.914538 2.428757 1.348081 2.499629 3.560639 12 H 3.998950 3.382315 2.135547 3.493603 4.602417 13 H 3.526021 3.876263 1.089037 2.194463 4.218316 14 H 2.194467 1.089035 3.876249 3.526016 2.575536 15 C 3.283544 3.174217 2.509360 2.949850 4.383991 16 H 3.967491 3.752164 2.440005 3.356898 5.010826 17 C 2.950254 2.509706 3.173942 3.283545 4.021837 18 H 3.357382 2.440405 3.751642 3.967444 4.308192 19 O 3.507693 3.941318 2.998638 2.950057 4.557885 20 O 2.950660 2.998773 3.941478 3.508151 3.937398 21 C 3.363126 3.897251 3.897436 3.363193 4.343423 22 H 4.439189 4.883178 4.883248 4.439179 5.401530 23 H 3.043193 3.961871 3.962362 3.043497 3.848172 6 7 8 9 10 6 H 0.000000 7 H 2.892575 0.000000 8 H 2.317658 1.769052 0.000000 9 C 3.332407 3.560727 3.805363 0.000000 10 H 4.256342 4.602518 4.879190 1.086413 0.000000 11 C 3.805380 3.063809 3.332405 1.456609 2.180931 12 H 4.879213 3.954072 4.256342 2.180931 2.455133 13 H 4.180178 2.575468 2.454983 3.429732 4.292327 14 H 2.454935 4.218391 4.180110 2.137504 2.509641 15 C 3.351800 4.021386 2.847525 3.154818 3.855027 16 H 4.239878 4.307601 3.354915 3.346162 3.932603 17 C 2.848155 4.384017 3.351703 2.826405 3.398557 18 H 3.355721 5.010835 4.239781 2.640403 2.888651 19 O 3.289475 3.936690 2.325686 4.220819 5.069705 20 O 2.326575 4.558404 3.289949 3.796550 4.468504 21 C 2.706058 4.343463 2.706145 4.588246 5.420896 22 H 3.708301 5.401479 3.708245 5.542239 6.294314 23 H 2.258643 3.848474 2.259244 4.820056 5.757398 11 12 13 14 15 11 C 0.000000 12 H 1.086412 0.000000 13 H 2.137504 2.509633 0.000000 14 H 3.429723 4.292320 4.938943 0.000000 15 C 2.826405 3.398591 2.833610 3.832668 0.000000 16 H 2.640669 2.889011 2.468618 4.518287 1.068686 17 C 3.154532 3.854618 3.832319 2.834070 1.347931 18 H 3.345497 3.931701 4.517653 2.469388 2.247048 19 O 3.796644 4.468767 3.079906 4.584374 1.406049 20 O 4.220763 5.069527 4.584569 3.079905 2.263649 21 C 4.588328 5.421019 4.246388 4.246024 2.287556 22 H 5.542272 6.294370 5.121438 5.121251 2.962992 23 H 4.820266 5.757699 4.336231 4.335387 3.027422 16 17 18 19 20 16 H 0.000000 17 C 2.247046 0.000000 18 H 2.898612 1.068686 0.000000 19 O 2.067576 2.263662 3.323056 0.000000 20 O 3.323025 1.406035 2.067567 2.334824 0.000000 21 C 3.255198 2.287561 3.255224 1.456415 1.456420 22 H 3.834107 2.963034 3.834248 2.081336 2.081325 23 H 3.955099 3.027387 3.955013 2.083563 2.083569 21 22 23 21 C 0.000000 22 H 1.098213 0.000000 23 H 1.096703 1.862699 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): 1.8356328 1.0458239 0.9816465 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 379.7528232670 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344950702242E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002451118 -0.000119953 0.001199310 2 6 -0.013304027 -0.003060813 0.007597734 3 6 -0.013313826 0.003066898 0.007601795 4 6 -0.002458343 0.000119925 0.001202366 5 1 0.000710979 0.000033216 0.000753909 6 1 0.000028149 0.000081583 -0.000890974 7 1 0.000710053 -0.000033639 0.000754224 8 1 0.000027187 -0.000081587 -0.000890427 9 6 -0.001013659 -0.000517243 0.000107305 10 1 0.000214279 0.000083150 -0.000270939 11 6 -0.001017722 0.000517738 0.000109393 12 1 0.000213895 -0.000083343 -0.000270701 13 1 -0.001788739 0.000391528 0.001066908 14 1 -0.001788105 -0.000390859 0.001066679 15 6 0.012225548 -0.000290911 -0.009866917 16 1 0.000444048 0.000030403 -0.000224576 17 6 0.012223905 0.000289335 -0.009866134 18 1 0.000445190 -0.000030326 -0.000225659 19 8 0.003623097 -0.000112504 -0.000055462 20 8 0.003613199 0.000108610 -0.000041083 21 6 0.002335552 -0.000001107 0.000906549 22 1 0.000234441 -0.000000445 0.000181056 23 1 0.000086013 0.000000343 0.000055641 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313826 RMS 0.003893414 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002252777 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57642 # 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 -0.737070 -0.770769 1.457254 2 6 0 -1.286952 -1.404310 0.212829 3 6 0 -1.287003 1.404372 0.211895 4 6 0 -0.737049 0.771686 1.456724 5 1 0 -1.367865 -1.129010 2.301258 6 1 0 0.281881 -1.157284 1.663412 7 1 0 -1.367768 1.130533 2.300526 8 1 0 0.281927 1.158324 1.662556 9 6 0 -2.045013 -0.729120 -0.672731 10 1 0 -2.577676 -1.227138 -1.478217 11 6 0 -2.045040 0.728562 -0.673216 12 1 0 -2.577730 1.226024 -1.479026 13 1 0 -1.107676 2.474950 0.124259 14 1 0 -1.107526 -2.474925 0.125876 15 6 0 0.764845 0.673541 -1.102759 16 1 0 0.300285 1.449749 -1.671433 17 6 0 0.764786 -0.673676 -1.102749 18 1 0 0.300019 -1.449854 -1.671294 19 8 0 1.697239 1.167198 -0.173010 20 8 0 1.697286 -1.167394 -0.173158 21 6 0 2.363110 -0.000117 0.388683 22 1 0 3.406727 -0.000086 0.046548 23 1 0 2.210919 -0.000186 1.474713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500779 0.000000 3 C 2.566044 2.808681 0.000000 4 C 1.542454 2.566052 1.500780 0.000000 5 H 1.112916 2.108050 3.284813 2.173433 0.000000 6 H 1.109124 2.150918 3.336222 2.191315 1.768985 7 H 2.173438 3.284880 2.108053 1.112914 2.259543 8 H 2.191324 3.336193 2.150930 1.109130 2.891652 9 C 2.499857 1.347128 2.430829 2.915093 3.076208 10 H 3.494724 2.134713 3.383365 3.999636 3.969598 11 C 2.915077 2.430826 1.347130 2.499869 3.571643 12 H 3.999619 3.383362 2.134713 3.494733 4.615247 13 H 3.528302 3.884410 1.089025 2.194068 4.218477 14 H 2.194072 1.089023 3.884399 3.528299 2.571294 15 C 3.300825 3.202828 2.544113 2.969221 4.402838 16 H 3.974353 3.770333 2.463425 3.364698 5.021453 17 C 2.969615 2.544445 3.202563 3.300830 4.042623 18 H 3.365193 2.463832 3.769833 3.974323 4.320411 19 O 3.512739 3.958146 3.018294 2.956048 4.559544 20 O 2.956627 3.018408 3.958311 3.513194 3.939462 21 C 3.368511 3.914797 3.914993 3.368587 4.341949 22 H 4.444671 4.902052 4.902137 4.444672 5.399530 23 H 3.047088 3.974797 3.975293 3.047397 3.842541 6 7 8 9 10 6 H 0.000000 7 H 2.891602 0.000000 8 H 2.315608 1.768975 0.000000 9 C 3.324955 3.571726 3.798771 0.000000 10 H 4.248739 4.615343 4.871573 1.086535 0.000000 11 C 3.798790 3.076267 3.324952 1.457682 2.180937 12 H 4.871596 3.969652 4.248737 2.180937 2.453161 13 H 4.182462 2.571233 2.455781 3.432180 4.293517 14 H 2.455737 4.218549 4.182399 2.136467 2.508273 15 C 3.352146 4.042181 2.848718 3.169809 3.863418 16 H 4.232984 4.319809 3.346752 3.353401 3.935189 17 C 2.849337 4.402866 3.352057 2.843055 3.408717 18 H 3.347565 5.021480 4.232904 2.648728 2.892752 19 O 3.283124 3.938780 2.317863 4.224949 5.070632 20 O 2.318720 4.560058 3.283603 3.800850 4.470129 21 C 2.701016 4.342000 2.701122 4.592341 5.422386 22 H 3.703785 5.399493 3.703751 5.547101 6.296321 23 H 2.257360 3.842850 2.257973 4.822429 5.758112 11 12 13 14 15 11 C 0.000000 12 H 1.086535 0.000000 13 H 2.136467 2.508266 0.000000 14 H 3.432172 4.293511 4.949875 0.000000 15 C 2.843060 3.408757 2.873497 3.863697 0.000000 16 H 2.648981 2.893102 2.501580 4.540409 1.068506 17 C 3.169526 3.863011 3.863355 2.873947 1.347217 18 H 3.352754 3.934301 4.539791 2.502354 2.246798 19 O 3.800955 4.470402 3.109040 4.606636 1.406232 20 O 4.224892 5.070454 4.606836 3.109024 2.263326 21 C 4.592428 5.422514 4.271093 4.270721 2.287503 22 H 5.547140 6.296384 5.148949 5.148748 2.958753 23 H 4.822640 5.758414 4.354664 4.353823 3.031238 16 17 18 19 20 16 H 0.000000 17 C 2.246796 0.000000 18 H 2.899603 1.068505 0.000000 19 O 2.067990 2.263338 3.323558 0.000000 20 O 3.323534 1.406220 2.067982 2.334592 0.000000 21 C 3.255985 2.287508 3.256008 1.456541 1.456545 22 H 3.834509 2.958794 3.834637 2.081612 2.081603 23 H 3.956143 3.031204 3.956063 2.083662 2.083668 21 22 23 21 C 0.000000 22 H 1.098268 0.000000 23 H 1.096641 1.862690 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): 1.8288709 1.0391680 0.9766773 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 379.2812371589 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369508538906E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-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 -0.002481610 -0.000095039 0.001253990 2 6 -0.012163677 -0.002477256 0.006920152 3 6 -0.012172241 0.002482576 0.006923859 4 6 -0.002488342 0.000095113 0.001256906 5 1 0.000653250 0.000014716 0.000683626 6 1 -0.000005142 0.000081269 -0.000825599 7 1 0.000652337 -0.000015110 0.000683889 8 1 -0.000006034 -0.000081259 -0.000825040 9 6 -0.001002142 -0.000381894 0.000051989 10 1 0.000161487 0.000062298 -0.000217184 11 6 -0.001005907 0.000382328 0.000054051 12 1 0.000161101 -0.000062441 -0.000216938 13 1 -0.001722535 0.000333075 0.001022969 14 1 -0.001721892 -0.000332436 0.001022711 15 6 0.011123383 -0.000201549 -0.008785242 16 1 0.000500714 0.000018570 -0.000290289 17 6 0.011122591 0.000200140 -0.008784885 18 1 0.000501711 -0.000018543 -0.000291231 19 8 0.003674872 -0.000164615 -0.000349216 20 8 0.003665102 0.000161243 -0.000335818 21 6 0.002256374 -0.000001070 0.000810893 22 1 0.000232653 -0.000000431 0.000190291 23 1 0.000063948 0.000000316 0.000046117 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172241 RMS 0.003549371 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352414 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83411 # 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 -0.740314 -0.770843 1.458876 2 6 0 -1.302114 -1.407198 0.221441 3 6 0 -1.302175 1.407266 0.220511 4 6 0 -0.740301 0.771761 1.458350 5 1 0 -1.358613 -1.129082 2.311847 6 1 0 0.282115 -1.156203 1.651274 7 1 0 -1.358530 1.130599 2.311118 8 1 0 0.282148 1.157243 1.650426 9 6 0 -2.046326 -0.729546 -0.672707 10 1 0 -2.575563 -1.226343 -1.481344 11 6 0 -2.046358 0.728988 -0.673188 12 1 0 -2.575623 1.225227 -1.482149 13 1 0 -1.133616 2.480125 0.139643 14 1 0 -1.133456 -2.480091 0.141256 15 6 0 0.778664 0.673264 -1.113560 16 1 0 0.308162 1.450072 -1.676232 17 6 0 0.778604 -0.673400 -1.113549 18 1 0 0.307911 -1.450177 -1.676107 19 8 0 1.700863 1.167032 -0.173477 20 8 0 1.700901 -1.167231 -0.173611 21 6 0 2.365999 -0.000118 0.389681 22 1 0 3.410331 -0.000092 0.049564 23 1 0 2.211731 -0.000182 1.475364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500604 0.000000 3 C 2.567761 2.814464 0.000000 4 C 1.542604 2.567769 1.500605 0.000000 5 H 1.112739 2.109583 3.287846 2.173469 0.000000 6 H 1.109450 2.148767 3.335931 2.190798 1.768921 7 H 2.173474 3.287909 2.109587 1.112738 2.259681 8 H 2.190807 3.335902 2.148779 1.109455 2.890823 9 C 2.500204 1.346315 2.432604 2.915652 3.088712 10 H 3.495785 2.133977 3.384335 4.000301 3.984812 11 C 2.915638 2.432601 1.346317 2.500214 3.582716 12 H 4.000286 3.384333 2.133977 3.495794 4.627990 13 H 3.530419 3.891833 1.089026 2.193672 4.218468 14 H 2.193676 1.089025 3.891824 3.530417 2.566591 15 C 3.318157 3.231127 2.578448 2.988591 4.421517 16 H 3.982546 3.789214 2.488504 3.374164 5.033384 17 C 2.988976 2.578768 3.230872 3.318166 4.063088 18 H 3.374668 2.488918 3.788736 3.982533 4.334072 19 O 3.518420 3.974983 3.038286 2.962833 4.561729 20 O 2.963388 3.038380 3.975153 3.518871 3.942029 21 C 3.374369 3.932331 3.932537 3.374455 4.340739 22 H 4.450625 4.921038 4.921137 4.450638 5.397719 23 H 3.051025 3.987370 3.987869 3.051339 3.836858 6 7 8 9 10 6 H 0.000000 7 H 2.890774 0.000000 8 H 2.313447 1.768911 0.000000 9 C 3.317312 3.582794 3.791927 0.000000 10 H 4.240818 4.628079 4.863741 1.086643 0.000000 11 C 3.791946 3.088767 3.317307 1.458533 2.180938 12 H 4.863766 3.984864 4.240814 2.180938 2.451571 13 H 4.184759 2.566537 2.457005 3.434376 4.294731 14 H 2.456964 4.218536 4.184702 2.135480 2.506868 15 C 3.352285 4.062655 2.849628 3.184775 3.872287 16 H 4.226777 4.333461 3.339623 3.361757 3.939169 17 C 2.850236 4.421550 3.352206 2.859672 3.419277 18 H 3.340441 5.033427 4.226715 2.658675 2.898699 19 O 3.277191 3.941373 2.310729 4.229381 5.072138 20 O 2.311554 4.562239 3.277675 3.805572 4.472338 21 C 2.696427 4.340801 2.696553 4.596666 5.424334 22 H 3.699703 5.397696 3.699691 5.552376 6.299071 23 H 2.256268 3.837175 2.256893 4.824648 5.758800 11 12 13 14 15 11 C 0.000000 12 H 1.086643 0.000000 13 H 2.135480 2.506863 0.000000 14 H 3.434369 4.294726 4.960216 0.000000 15 C 2.859682 3.419321 2.914117 3.895434 0.000000 16 H 2.658914 2.899040 2.537151 4.563738 1.068365 17 C 3.184497 3.871885 3.895099 2.914556 1.346664 18 H 3.361128 3.938296 4.563137 2.537926 2.246568 19 O 3.805688 4.472621 3.139511 4.629679 1.406419 20 O 4.229323 5.071961 4.629884 3.139478 2.263061 21 C 4.596757 5.424467 4.296677 4.296296 2.287533 22 H 5.552421 6.299142 5.177552 5.177335 2.954985 23 H 4.824861 5.759102 4.373490 4.372650 3.034754 16 17 18 19 20 16 H 0.000000 17 C 2.246567 0.000000 18 H 2.900249 1.068365 0.000000 19 O 2.068334 2.263071 3.323853 0.000000 20 O 3.323834 1.406408 2.068326 2.334263 0.000000 21 C 3.256646 2.287538 3.256666 1.456637 1.456642 22 H 3.834684 2.955023 3.834800 2.081875 2.081866 23 H 3.957192 3.034723 3.957118 2.083758 2.083763 21 22 23 21 C 0.000000 22 H 1.098321 0.000000 23 H 1.096588 1.862672 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): 1.8223654 1.0323559 0.9716161 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 378.8049423632 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000101 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 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) = -0.391956973230E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002483381 -0.000073057 0.001276059 2 6 -0.011080776 -0.001971042 0.006274075 3 6 -0.011088225 0.001975667 0.006277447 4 6 -0.002489586 0.000073202 0.001278810 5 1 0.000588041 0.000002363 0.000611771 6 1 -0.000037089 0.000077878 -0.000753245 7 1 0.000587147 -0.000002727 0.000611988 8 1 -0.000037905 -0.000077853 -0.000752680 9 6 -0.000988903 -0.000283814 0.000020612 10 1 0.000119913 0.000045585 -0.000174192 11 6 -0.000992363 0.000284211 0.000022605 12 1 0.000119529 -0.000045686 -0.000173942 13 1 -0.001629474 0.000273500 0.000964108 14 1 -0.001628848 -0.000272907 0.000963833 15 6 0.010071319 -0.000140728 -0.007763379 16 1 0.000528626 0.000011027 -0.000326760 17 6 0.010071097 0.000139420 -0.007763328 18 1 0.000529500 -0.000011039 -0.000327580 19 8 0.003707593 -0.000189086 -0.000614185 20 8 0.003698105 0.000186225 -0.000601834 21 6 0.002165264 -0.000001016 0.000715618 22 1 0.000228928 -0.000000413 0.000197812 23 1 0.000041491 0.000000290 0.000036387 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088225 RMS 0.003225333 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550181 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09181 # 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 -0.743867 -0.770895 1.460672 2 6 0 -1.317260 -1.409699 0.230006 3 6 0 -1.317332 1.409773 0.229082 4 6 0 -0.743863 0.771813 1.460150 5 1 0 -1.349593 -1.129328 2.322280 6 1 0 0.281867 -1.155098 1.639196 7 1 0 -1.349524 1.130840 2.321554 8 1 0 0.281886 1.156138 1.638358 9 6 0 -2.047757 -0.729884 -0.672715 10 1 0 -2.573859 -1.225715 -1.484112 11 6 0 -2.047793 0.729327 -0.673195 12 1 0 -2.573925 1.224598 -1.484913 13 1 0 -1.160358 2.484920 0.155449 14 1 0 -1.160188 -2.484876 0.157058 15 6 0 0.792379 0.673047 -1.124016 16 1 0 0.317129 1.450272 -1.681900 17 6 0 0.792319 -0.673185 -1.124006 18 1 0 0.316893 -1.450376 -1.681787 19 8 0 1.704872 1.166835 -0.174257 20 8 0 1.704901 -1.167037 -0.174379 21 6 0 2.369036 -0.000120 0.390644 22 1 0 3.414219 -0.000099 0.052990 23 1 0 2.212244 -0.000177 1.475920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500462 0.000000 3 C 2.569239 2.819472 0.000000 4 C 1.542708 2.569247 1.500463 0.000000 5 H 1.112540 2.111223 3.290829 2.173595 0.000000 6 H 1.109781 2.146589 3.335330 2.190243 1.768878 7 H 2.173599 3.290888 2.111227 1.112539 2.260168 8 H 2.190251 3.335302 2.146599 1.109786 2.890126 9 C 2.500630 1.345615 2.434110 2.916221 3.101127 10 H 3.496782 2.133329 3.385217 4.000960 3.999593 11 C 2.916209 2.434108 1.345617 2.500640 3.593737 12 H 4.000947 3.385214 2.133330 3.496790 4.640547 13 H 3.532337 3.898491 1.089038 2.193274 4.218265 14 H 2.193277 1.089036 3.898484 3.532336 2.561557 15 C 3.335511 3.259108 2.612378 3.007941 4.439995 16 H 3.991873 3.808680 2.514946 3.385038 5.046360 17 C 3.008318 2.612686 3.258863 3.335526 4.083226 18 H 3.385551 2.515366 3.808223 3.991878 4.348885 19 O 3.524786 3.991897 3.058663 2.970460 4.564517 20 O 2.970990 3.058736 3.992070 3.525232 3.945207 21 C 3.380713 3.949873 3.950090 3.380808 4.339876 22 H 4.457059 4.940162 4.940275 4.457083 5.396178 23 H 3.054968 3.999556 4.000059 3.055288 3.831186 6 7 8 9 10 6 H 0.000000 7 H 2.890080 0.000000 8 H 2.311237 1.768869 0.000000 9 C 3.309515 3.593810 3.784888 0.000000 10 H 4.232636 4.640629 4.855752 1.086737 0.000000 11 C 3.784907 3.101179 3.309509 1.459211 2.180945 12 H 4.855776 3.999642 4.232631 2.180945 2.450314 13 H 4.187034 2.561509 2.458607 3.436321 4.295924 14 H 2.458570 4.218328 4.186982 2.134549 2.505472 15 C 3.352324 4.082802 2.850384 3.199728 3.881562 16 H 4.221240 4.348265 3.333446 3.371085 3.944343 17 C 2.850979 4.440031 3.352255 2.876266 3.430178 18 H 3.334268 5.046420 4.221197 2.670000 2.906200 19 O 3.271839 3.944579 2.304468 4.234174 5.074206 20 O 2.305259 4.565022 3.272327 3.810758 4.475112 21 C 2.692421 4.339950 2.692567 4.601234 5.426694 22 H 3.696173 5.396170 3.696185 5.558094 6.302531 23 H 2.255406 3.831512 2.256043 4.826667 5.759385 11 12 13 14 15 11 C 0.000000 12 H 1.086736 0.000000 13 H 2.134549 2.505468 0.000000 14 H 3.436315 4.295919 4.969797 0.000000 15 C 2.876280 3.430227 2.955182 3.927613 0.000000 16 H 2.670226 2.906532 2.574746 4.587986 1.068258 17 C 3.199454 3.881164 3.927287 2.955610 1.346232 18 H 3.370475 3.943485 4.587403 2.575521 2.246357 19 O 3.810886 4.475407 3.171057 4.653315 1.406597 20 O 4.234114 5.074029 4.653524 3.171007 2.262833 21 C 4.601329 5.426833 4.322889 4.322499 2.287618 22 H 5.558145 6.302610 5.206974 5.206740 2.951697 23 H 4.826882 5.759689 4.392470 4.391631 3.037913 16 17 18 19 20 16 H 0.000000 17 C 2.246357 0.000000 18 H 2.900648 1.068258 0.000000 19 O 2.068612 2.262842 3.323993 0.000000 20 O 3.323979 1.406587 2.068605 2.333873 0.000000 21 C 3.257207 2.287623 3.257224 1.456713 1.456717 22 H 3.834759 2.951732 3.834864 2.082124 2.082116 23 H 3.958167 3.037884 3.958099 2.083849 2.083853 21 22 23 21 C 0.000000 22 H 1.098370 0.000000 23 H 1.096543 1.862652 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): 1.8161305 1.0253922 0.9664517 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 378.3245131296 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000119 0.000000 0.000173 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) = -0.412388323334E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-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 -0.002465654 -0.000055219 0.001272858 2 6 -0.010059538 -0.001542380 0.005662434 3 6 -0.010065996 0.001546386 0.005665490 4 6 -0.002471310 0.000055410 0.001275425 5 1 0.000519051 -0.000005143 0.000541605 6 1 -0.000066407 0.000072599 -0.000677727 7 1 0.000518187 0.000004809 0.000541788 8 1 -0.000067143 -0.000072562 -0.000677169 9 6 -0.000977882 -0.000212959 0.000011284 10 1 0.000087736 0.000032646 -0.000140033 11 6 -0.000981033 0.000213335 0.000013173 12 1 0.000087363 -0.000032714 -0.000139788 13 1 -0.001518377 0.000216392 0.000894917 14 1 -0.001517785 -0.000215855 0.000894635 15 6 0.009079125 -0.000098921 -0.006815398 16 1 0.000534876 0.000006264 -0.000341311 17 6 0.009079252 0.000097680 -0.006815547 18 1 0.000535643 -0.000006303 -0.000342023 19 8 0.003724069 -0.000191512 -0.000845177 20 8 0.003715002 0.000189120 -0.000833907 21 6 0.002067312 -0.000000950 0.000624083 22 1 0.000223634 -0.000000389 0.000203588 23 1 0.000019874 0.000000265 0.000026801 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065996 RMS 0.002923717 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002803887 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34950 # 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 -0.747750 -0.770927 1.462633 2 6 0 -1.332396 -1.411836 0.238519 3 6 0 -1.332477 1.411916 0.237599 4 6 0 -0.747754 0.771845 1.462114 5 1 0 -1.340942 -1.129702 2.332503 6 1 0 0.281083 -1.153992 1.627293 7 1 0 -1.340888 1.131208 2.331779 8 1 0 0.281089 1.155032 1.626465 9 6 0 -2.049325 -0.730153 -0.672731 10 1 0 -2.572508 -1.225229 -1.486580 11 6 0 -2.049367 0.729597 -0.673207 12 1 0 -2.572581 1.224111 -1.487377 13 1 0 -1.187648 2.489276 0.171520 14 1 0 -1.187467 -2.489222 0.173124 15 6 0 0.805986 0.672874 -1.134115 16 1 0 0.327004 1.450381 -1.688246 17 6 0 0.805927 -0.673015 -1.134105 18 1 0 0.326781 -1.450486 -1.688146 19 8 0 1.709304 1.166625 -0.175370 20 8 0 1.709322 -1.166829 -0.175479 21 6 0 2.372229 -0.000121 0.391567 22 1 0 3.418405 -0.000106 0.056858 23 1 0 2.212418 -0.000172 1.476365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500343 0.000000 3 C 2.570490 2.823752 0.000000 4 C 1.542772 2.570497 1.500344 0.000000 5 H 1.112327 2.112922 3.293709 2.173782 0.000000 6 H 1.110112 2.144409 3.334473 2.189666 1.768863 7 H 2.173786 3.293764 2.112926 1.112325 2.260910 8 H 2.189673 3.334447 2.144419 1.110117 2.889547 9 C 2.501108 1.345011 2.435372 2.916788 3.113339 10 H 3.497712 2.132761 3.386002 4.001604 4.013885 11 C 2.916777 2.435369 1.345013 2.501116 3.604601 12 H 4.001592 3.385999 2.132761 3.497719 4.652833 13 H 3.534035 3.904371 1.089057 2.192877 4.217861 14 H 2.192880 1.089056 3.904365 3.534035 2.556319 15 C 3.352873 3.286764 2.645904 3.027261 4.458253 16 H 4.002167 3.828618 2.542486 3.397100 5.060168 17 C 3.027630 2.646201 3.286530 3.352894 4.103045 18 H 3.397620 2.542912 3.828182 4.002190 4.364610 19 O 3.531894 4.008953 3.079471 2.978983 4.567991 20 O 2.979488 3.079524 4.009127 3.532335 3.949109 21 C 3.387564 3.967444 3.967670 3.387668 4.339450 22 H 4.463990 4.959444 4.959571 4.464026 5.394991 23 H 3.058896 4.011329 4.011834 3.059220 3.825595 6 7 8 9 10 6 H 0.000000 7 H 2.889504 0.000000 8 H 2.309024 1.768854 0.000000 9 C 3.301598 3.604668 3.777705 0.000000 10 H 4.224247 4.652908 4.847650 1.086817 0.000000 11 C 3.777724 3.113386 3.301592 1.459750 2.180962 12 H 4.847673 4.013932 4.224241 2.180962 2.449341 13 H 4.189254 2.556276 2.460540 3.438019 4.297055 14 H 2.460506 4.217920 4.189206 2.133681 2.504123 15 C 3.352363 4.102629 2.851104 3.214680 3.891176 16 H 4.216357 4.363982 3.328160 3.381264 3.950535 17 C 2.851686 4.458294 3.352306 2.892853 3.441366 18 H 3.328984 5.060244 4.216333 2.682504 2.915004 19 O 3.267211 3.948509 2.299248 4.239390 5.076825 20 O 2.300004 4.568490 3.267705 3.816461 4.478444 21 C 2.689113 4.339536 2.689279 4.606064 5.429434 22 H 3.693305 5.394998 3.693340 5.564292 6.306676 23 H 2.254802 3.825930 2.255451 4.828452 5.759803 11 12 13 14 15 11 C 0.000000 12 H 1.086816 0.000000 13 H 2.133681 2.504120 0.000000 14 H 3.438014 4.297051 4.978499 0.000000 15 C 2.892870 3.441420 2.996427 3.959998 0.000000 16 H 2.682717 2.915328 2.613848 4.612895 1.068177 17 C 3.214412 3.890784 3.959682 2.996845 1.345889 18 H 3.380672 3.949693 4.612329 2.614622 2.246163 19 O 3.816601 4.478750 3.203447 4.677387 1.406756 20 O 4.239328 5.076648 4.677601 3.203379 2.262632 21 C 4.606163 5.429578 4.349511 4.349113 2.287738 22 H 5.564349 6.306764 5.236974 5.236723 2.948906 23 H 4.828668 5.760108 4.411397 4.410559 3.040666 16 17 18 19 20 16 H 0.000000 17 C 2.246164 0.000000 18 H 2.900867 1.068178 0.000000 19 O 2.068832 2.262639 3.324023 0.000000 20 O 3.324012 1.406747 2.068826 2.333454 0.000000 21 C 3.257687 2.287742 3.257702 1.456772 1.456776 22 H 3.834848 2.948939 3.834942 2.082359 2.082351 23 H 3.958997 3.040640 3.958935 2.083931 2.083935 21 22 23 21 C 0.000000 22 H 1.098414 0.000000 23 H 1.096507 1.862634 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): 1.8101734 1.0182783 0.9611707 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 377.8400452900 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000140 0.000000 0.000174 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) = -0.430913234102E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-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 -0.002434697 -0.000041715 0.001250431 2 6 -0.009100255 -0.001186999 0.005085740 3 6 -0.009105836 0.001190452 0.005088499 4 6 -0.002439793 0.000041932 0.001252800 5 1 0.000449171 -0.000009189 0.000475096 6 1 -0.000092225 0.000066436 -0.000601922 7 1 0.000448349 0.000008886 0.000475255 8 1 -0.000092880 -0.000066389 -0.000601383 9 6 -0.000971223 -0.000161843 0.000021221 10 1 0.000062809 0.000022944 -0.000112710 11 6 -0.000974066 0.000162213 0.000022976 12 1 0.000062452 -0.000022988 -0.000112475 13 1 -0.001396467 0.000164238 0.000819335 14 1 -0.001395917 -0.000163760 0.000819052 15 6 0.008152369 -0.000069895 -0.005947975 16 1 0.000525333 0.000003249 -0.000340039 17 6 0.008152674 0.000068705 -0.005948219 18 1 0.000526003 -0.000003307 -0.000340652 19 8 0.003724596 -0.000178264 -0.001039462 20 8 0.003716068 0.000176287 -0.001029294 21 6 0.001966458 -0.000000871 0.000538552 22 1 0.000217041 -0.000000361 0.000207577 23 1 0.000000034 0.000000240 0.000017598 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105836 RMS 0.002645268 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003084557 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60720 # 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 -0.751985 -0.770942 1.464752 2 6 0 -1.347516 -1.413637 0.246966 3 6 0 -1.347606 1.413723 0.246050 4 6 0 -0.751998 0.771860 1.464238 5 1 0 -1.332794 -1.130167 2.342473 6 1 0 0.279716 -1.152898 1.615672 7 1 0 -1.332756 1.131668 2.341752 8 1 0 0.279708 1.153940 1.614854 9 6 0 -2.051059 -0.730368 -0.672722 10 1 0 -2.571470 -1.224861 -1.488790 11 6 0 -2.051105 0.729812 -0.673195 12 1 0 -2.571550 1.223741 -1.489582 13 1 0 -1.215251 2.493156 0.187701 14 1 0 -1.215059 -2.493093 0.189300 15 6 0 0.819483 0.672737 -1.143845 16 1 0 0.337627 1.450425 -1.695109 17 6 0 0.819424 -0.672879 -1.143835 18 1 0 0.337417 -1.450531 -1.695021 19 8 0 1.714197 1.166416 -0.176834 20 8 0 1.714204 -1.166622 -0.176930 21 6 0 2.375586 -0.000123 0.392444 22 1 0 3.422902 -0.000114 0.061200 23 1 0 2.212220 -0.000167 1.476687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500239 0.000000 3 C 2.571529 2.827360 0.000000 4 C 1.542802 2.571535 1.500239 0.000000 5 H 1.112105 2.114645 3.296451 2.174013 0.000000 6 H 1.110439 2.142248 3.333404 2.189077 1.768883 7 H 2.174016 3.296501 2.114649 1.112103 2.261835 8 H 2.189084 3.333381 2.142257 1.110444 2.889072 9 C 2.501606 1.344490 2.436414 2.917336 3.125244 10 H 3.498568 2.132263 3.386685 4.002218 4.027637 11 C 2.917326 2.436412 1.344491 2.501613 3.615211 12 H 4.002208 3.386683 2.132264 3.498574 4.664767 13 H 3.535507 3.909480 1.089081 2.192489 4.217266 14 H 2.192492 1.089080 3.909476 3.535507 2.550997 15 C 3.370237 3.314090 2.679019 3.046550 4.476290 16 H 4.013284 3.848924 2.570886 3.410162 5.074627 17 C 3.046911 2.679305 3.313866 3.370264 4.122560 18 H 3.410690 2.571318 3.848508 4.013323 4.381050 19 O 3.539804 4.026209 3.100747 2.988462 4.572237 20 O 2.988941 3.100779 4.026385 3.540239 3.953848 21 C 3.394953 3.985056 3.985292 3.395067 4.339550 22 H 4.471445 4.978900 4.979041 4.471492 5.394244 23 H 3.062801 4.022665 4.023173 3.063130 3.820158 6 7 8 9 10 6 H 0.000000 7 H 2.889031 0.000000 8 H 2.306838 1.768875 0.000000 9 C 3.293598 3.615271 3.770424 0.000000 10 H 4.215700 4.664835 4.839475 1.086884 0.000000 11 C 3.770442 3.125287 3.293591 1.460180 2.180990 12 H 4.839497 4.027680 4.215693 2.180989 2.448602 13 H 4.191388 2.550959 2.462756 3.439478 4.298093 14 H 2.462724 4.217320 4.191346 2.132880 2.502848 15 C 3.352495 4.122152 2.851900 3.229654 3.901080 16 H 4.212115 4.380415 3.323720 3.392190 3.957596 17 C 2.852469 4.476336 3.352451 2.909454 3.452801 18 H 3.324545 5.074718 4.212110 2.696024 2.924908 19 O 3.263438 3.953278 2.295225 4.245096 5.079997 20 O 2.295945 4.572730 3.263936 3.822738 4.482340 21 C 2.686605 4.339649 2.686792 4.611184 5.432530 22 H 3.691194 5.394268 3.691253 5.571011 6.311495 23 H 2.254479 3.820503 2.255140 4.829979 5.760002 11 12 13 14 15 11 C 0.000000 12 H 1.086884 0.000000 13 H 2.132880 2.502846 0.000000 14 H 3.439475 4.298089 4.986249 0.000000 15 C 2.909474 3.452860 3.037611 3.992382 0.000000 16 H 2.696225 2.925224 2.653996 4.638229 1.068118 17 C 3.229393 3.900694 3.992076 3.038017 1.345616 18 H 3.391616 3.956770 4.637682 2.654766 2.245985 19 O 3.822891 4.482658 3.236478 4.701765 1.406891 20 O 4.245031 5.079821 4.701982 3.236392 2.262453 21 C 4.611288 5.432681 4.376353 4.375946 2.287877 22 H 5.571075 6.311593 5.267339 5.267071 2.946634 23 H 4.830197 5.760309 4.430091 4.429253 3.042977 16 17 18 19 20 16 H 0.000000 17 C 2.245986 0.000000 18 H 2.900957 1.068119 0.000000 19 O 2.069001 2.262458 3.323977 0.000000 20 O 3.323969 1.406883 2.068996 2.333038 0.000000 21 C 3.258104 2.287880 3.258117 1.456820 1.456823 22 H 3.835050 2.946663 3.835132 2.082576 2.082570 23 H 3.959623 3.042953 3.959567 2.084004 2.084008 21 22 23 21 C 0.000000 22 H 1.098451 0.000000 23 H 1.096482 1.862621 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): 1.8044980 1.0110140 0.9557581 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 377.3513249156 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000030 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) = -0.447653062237E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-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 -0.002394013 -0.000032100 0.001213493 2 6 -0.008201527 -0.000898158 0.004543597 3 6 -0.008206337 0.000901122 0.004546078 4 6 -0.002398551 0.000032328 0.001215656 5 1 0.000380545 -0.000010976 0.000413416 6 1 -0.000114014 0.000060116 -0.000527864 7 1 0.000379780 0.000010704 0.000413558 8 1 -0.000114586 -0.000060064 -0.000527355 9 6 -0.000970011 -0.000124967 0.000046809 10 1 0.000043057 0.000015890 -0.000090428 11 6 -0.000972550 0.000125336 0.000048412 12 1 0.000042724 -0.000015915 -0.000090208 13 1 -0.001269428 0.000118547 0.000740611 14 1 -0.001268929 -0.000118130 0.000740334 15 6 0.007293835 -0.000049594 -0.005163053 16 1 0.000504653 0.000001332 -0.000327721 17 6 0.007294205 0.000048454 -0.005163313 18 1 0.000505228 -0.000001402 -0.000328237 19 8 0.003708104 -0.000155373 -0.001195917 20 8 0.003700210 0.000153750 -0.001186845 21 6 0.001865615 -0.000000787 0.000460343 22 1 0.000209343 -0.000000330 0.000209708 23 1 -0.000017352 0.000000216 0.000008925 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206337 RMS 0.002389735 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= -0.0000017883 Current lowest Hessian eigenvalue = 0.0000034336 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003369767 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.86489 # 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 -0.756601 -0.770944 1.467024 2 6 0 -1.362607 -1.415133 0.255325 3 6 0 -1.362706 1.415225 0.254414 4 6 0 -0.756622 0.771863 1.466514 5 1 0 -1.325277 -1.130696 2.352156 6 1 0 0.277728 -1.151823 1.604435 7 1 0 -1.325256 1.132190 2.351436 8 1 0 0.277706 1.152865 1.603629 9 6 0 -2.052989 -0.730539 -0.672656 10 1 0 -2.570730 -1.224585 -1.490766 11 6 0 -2.053040 0.729983 -0.673126 12 1 0 -2.570817 1.223466 -1.491553 13 1 0 -1.242944 2.496545 0.203844 14 1 0 -1.242742 -2.496473 0.205437 15 6 0 0.832863 0.672626 -1.153199 16 1 0 0.348860 1.450421 -1.702346 17 6 0 0.832804 -0.672770 -1.153191 18 1 0 0.348663 -1.450529 -1.702269 19 8 0 1.719589 1.166220 -0.178660 20 8 0 1.719585 -1.166428 -0.178744 21 6 0 2.379117 -0.000124 0.393273 22 1 0 3.427725 -0.000121 0.066041 23 1 0 2.211629 -0.000163 1.476872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500145 0.000000 3 C 2.572376 2.830358 0.000000 4 C 1.542807 2.572381 1.500146 0.000000 5 H 1.111878 2.116364 3.299035 2.174272 0.000000 6 H 1.110759 2.140123 3.332163 2.188485 1.768942 7 H 2.174275 3.299081 2.116368 1.111876 2.262886 8 H 2.188491 3.332141 2.140132 1.110764 2.888684 9 C 2.502096 1.344041 2.437263 2.917846 3.136746 10 H 3.499339 2.131831 3.387266 4.002786 4.040794 11 C 2.917838 2.437261 1.344042 2.502102 3.625479 12 H 4.002777 3.387264 2.131832 3.499344 4.676275 13 H 3.536755 3.913847 1.089107 2.192117 4.216503 14 H 2.192119 1.089107 3.913843 3.536757 2.545695 15 C 3.387603 3.341072 2.711706 3.065812 4.494113 16 H 4.025098 3.869496 2.599924 3.424062 5.089586 17 C 3.066165 2.711983 3.340859 3.387638 4.141795 18 H 3.424596 2.600360 3.869100 4.025153 4.398036 19 O 3.548576 4.043718 3.122515 2.998955 4.577342 20 O 2.999409 3.122527 4.043893 3.549006 3.959535 21 C 3.402915 4.002721 4.002965 3.403038 4.340270 22 H 4.479453 4.998536 4.998691 4.479513 5.394029 23 H 3.066690 4.033544 4.034054 3.067025 3.814961 6 7 8 9 10 6 H 0.000000 7 H 2.888647 0.000000 8 H 2.304688 1.768935 0.000000 9 C 3.285554 3.625533 3.763087 0.000000 10 H 4.207050 4.676336 4.831267 1.086941 0.000000 11 C 3.763104 3.136785 3.285547 1.460522 2.181026 12 H 4.831288 4.040832 4.207044 2.181025 2.448051 13 H 4.193410 2.545662 2.465208 3.440711 4.299015 14 H 2.465179 4.216553 4.193373 2.132152 2.501670 15 C 3.352810 4.141394 2.852881 3.244678 3.911241 16 H 4.208507 4.397395 3.320101 3.403781 3.965404 17 C 2.853436 4.494165 3.352780 2.926099 3.464463 18 H 3.320926 5.089692 4.208521 2.710428 2.935751 19 O 3.260631 3.958993 2.292544 4.251361 5.083739 20 O 2.293228 4.577829 3.261133 3.829656 4.486824 21 C 2.684988 4.340382 2.685195 4.616630 5.435981 22 H 3.689926 5.394069 3.690009 5.578298 6.316994 23 H 2.254455 3.815317 2.255127 4.831241 5.759952 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 H 2.132152 2.501669 0.000000 14 H 3.440708 4.299012 4.993019 0.000000 15 C 2.926123 3.464527 3.078510 4.024576 0.000000 16 H 2.710617 2.936061 2.694768 4.663776 1.068076 17 C 3.244422 3.910862 4.024281 3.078904 1.345396 18 H 3.403225 3.964595 4.663247 2.695535 2.245821 19 O 3.829821 4.487154 3.269966 4.726336 1.406999 20 O 4.251293 5.083563 4.726556 3.269861 2.262291 21 C 4.616739 5.436138 4.403246 4.402829 2.288028 22 H 5.578369 6.317101 5.297875 5.297590 2.944901 23 H 4.831460 5.760261 4.448396 4.447560 3.044818 16 17 18 19 20 16 H 0.000000 17 C 2.245822 0.000000 18 H 2.900950 1.068077 0.000000 19 O 2.069128 2.262296 3.323883 0.000000 20 O 3.323876 1.406991 2.069123 2.332648 0.000000 21 C 3.258473 2.288031 3.258484 1.456860 1.456864 22 H 3.835450 2.944927 3.835522 2.082776 2.082771 23 H 3.959991 3.044797 3.959942 2.084067 2.084070 21 22 23 21 C 0.000000 22 H 1.098480 0.000000 23 H 1.096466 1.862615 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): 1.7991059 1.0035987 0.9501989 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 376.8579535028 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462734415732E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-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 -0.002344958 -0.000025619 0.001165658 2 6 -0.007361463 -0.000667873 0.004035532 3 6 -0.007365600 0.000670404 0.004037752 4 6 -0.002348941 0.000025847 0.001167608 5 1 0.000314752 -0.000011389 0.000357122 6 1 -0.000131511 0.000054063 -0.000456948 7 1 0.000314055 0.000011148 0.000357253 8 1 -0.000132004 -0.000054009 -0.000456480 9 6 -0.000974667 -0.000098292 0.000083912 10 1 0.000026716 0.000010915 -0.000071770 11 6 -0.000976907 0.000098666 0.000085354 12 1 0.000026411 -0.000010925 -0.000071570 13 1 -0.001141598 0.000080045 0.000661352 14 1 -0.001141148 -0.000079686 0.000661084 15 6 0.006504377 -0.000035309 -0.004459446 16 1 0.000476431 0.000000122 -0.000307985 17 6 0.006504714 0.000034225 -0.004459655 18 1 0.000476918 -0.000000200 -0.000308411 19 8 0.003672970 -0.000127932 -0.001314539 20 8 0.003665786 0.000126600 -0.001306541 21 6 0.001766810 -0.000000697 0.000389965 22 1 0.000200678 -0.000000297 0.000209890 23 1 -0.000031820 0.000000194 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365600 RMS 0.002156272 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003641959 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.12259 # 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 -0.761624 -0.770937 1.469443 2 6 0 -1.377644 -1.416357 0.263571 3 6 0 -1.377751 1.416453 0.262664 4 6 0 -0.761653 0.771856 1.468937 5 1 0 -1.318515 -1.131266 2.361520 6 1 0 0.275087 -1.150766 1.593685 7 1 0 -1.318510 1.132755 2.360803 8 1 0 0.275053 1.151810 1.592889 9 6 0 -2.055156 -0.730674 -0.672498 10 1 0 -2.570295 -1.224383 -1.492515 11 6 0 -2.055211 0.730119 -0.672965 12 1 0 -2.570390 1.223263 -1.493297 13 1 0 -1.270517 2.499446 0.219800 14 1 0 -1.270303 -2.499365 0.221387 15 6 0 0.846123 0.672536 -1.162173 16 1 0 0.360579 1.450382 -1.709829 17 6 0 0.846065 -0.672683 -1.162165 18 1 0 0.360393 -1.450492 -1.709762 19 8 0 1.725516 1.166046 -0.180856 20 8 0 1.725501 -1.166257 -0.180928 21 6 0 2.382837 -0.000126 0.394052 22 1 0 3.432886 -0.000128 0.071400 23 1 0 2.210637 -0.000158 1.476907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500058 0.000000 3 C 2.573053 2.832810 0.000000 4 C 1.542793 2.573058 1.500059 0.000000 5 H 1.111650 2.118057 3.301451 2.174551 0.000000 6 H 1.111070 2.138051 3.330781 2.187891 1.769045 7 H 2.174554 3.301492 2.118060 1.111649 2.264021 8 H 2.187897 3.330762 2.138059 1.111075 2.888371 9 C 2.502550 1.343655 2.437943 2.918303 3.147758 10 H 3.500014 2.131457 3.387748 4.003293 4.053296 11 C 2.918295 2.437941 1.343656 2.502555 3.635323 12 H 4.003285 3.387746 2.131458 3.500018 4.687282 13 H 3.537793 3.917513 1.089132 2.191769 4.215606 14 H 2.191772 1.089132 3.917510 3.537795 2.540509 15 C 3.404977 3.367693 2.743937 3.085052 4.511737 16 H 4.037495 3.890234 2.629386 3.438656 5.104914 17 C 3.085397 2.744204 3.367489 3.405017 4.160776 18 H 3.439195 2.629825 3.889857 4.037566 4.415425 19 O 3.558265 4.061517 3.144786 3.010516 4.583388 20 O 3.010945 3.144779 4.061691 3.558689 3.966270 21 C 3.411488 4.020442 4.020694 3.411619 4.341706 22 H 4.488049 5.018349 5.018517 4.488120 5.394435 23 H 3.070585 4.043954 4.044465 3.070924 3.810100 6 7 8 9 10 6 H 0.000000 7 H 2.888337 0.000000 8 H 2.302576 1.769039 0.000000 9 C 3.277513 3.635372 3.755742 0.000000 10 H 4.198363 4.687336 4.823071 1.086989 0.000000 11 C 3.755759 3.147792 3.277507 1.460794 2.181067 12 H 4.823091 4.053329 4.198357 2.181066 2.447646 13 H 4.195295 2.540480 2.467850 3.441734 4.299808 14 H 2.467823 4.215651 4.195262 2.131500 2.500604 15 C 3.353396 4.160384 2.854154 3.259785 3.921650 16 H 4.205530 4.414779 3.317290 3.415968 3.973867 17 C 2.854695 4.511795 3.353379 2.942825 3.476352 18 H 3.318113 5.105034 4.205563 2.725607 2.947415 19 O 3.258889 3.965757 2.291335 4.258255 5.088083 20 O 2.291984 4.583869 3.259396 3.837283 4.491937 21 C 2.684343 4.341831 2.684570 4.622446 5.439803 22 H 3.689581 5.394493 3.689688 5.586205 6.323196 23 H 2.254748 3.810465 2.255431 4.832244 5.759645 11 12 13 14 15 11 C 0.000000 12 H 1.086989 0.000000 13 H 2.131500 2.500603 0.000000 14 H 3.441731 4.299806 4.998811 0.000000 15 C 2.942852 3.476421 3.118913 4.056409 0.000000 16 H 2.725786 2.947719 2.735778 4.689337 1.068047 17 C 3.259536 3.921278 4.056125 3.119295 1.345218 18 H 3.415429 3.973074 4.688826 2.736539 2.245670 19 O 3.837460 4.492280 3.303739 4.750997 1.407078 20 O 4.258183 5.087907 4.751219 3.303616 2.262146 21 C 4.622559 5.439965 4.430036 4.429610 2.288187 22 H 5.586282 6.323313 5.328404 5.328102 2.943726 23 H 4.832465 5.759956 4.466181 4.465346 3.046172 16 17 18 19 20 16 H 0.000000 17 C 2.245671 0.000000 18 H 2.900874 1.068048 0.000000 19 O 2.069217 2.262150 3.323760 0.000000 20 O 3.323756 1.407071 2.069213 2.332303 0.000000 21 C 3.258806 2.288190 3.258815 1.456896 1.456899 22 H 3.836122 2.943748 3.836183 2.082957 2.082952 23 H 3.960060 3.046153 3.960016 2.084119 2.084121 21 22 23 21 C 0.000000 22 H 1.098502 0.000000 23 H 1.096461 1.862617 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): 1.7939985 0.9960322 0.9444788 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 376.3594506657 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476285124187E-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=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002287419 -0.000021431 0.001109628 2 6 -0.006578285 -0.000487730 0.003561244 3 6 -0.006581830 0.000489880 0.003563222 4 6 -0.002290865 0.000021653 0.001111363 5 1 0.000252932 -0.000011021 0.000306409 6 1 -0.000144644 0.000048456 -0.000390105 7 1 0.000252312 0.000010811 0.000306531 8 1 -0.000145062 -0.000048403 -0.000389685 9 6 -0.000985118 -0.000078816 0.000128201 10 1 0.000012458 0.000007510 -0.000055724 11 6 -0.000987072 0.000079196 0.000129483 12 1 0.000012185 -0.000007509 -0.000055545 13 1 -0.001016193 0.000048860 0.000583581 14 1 -0.001015792 -0.000048557 0.000583326 15 6 0.005783309 -0.000025214 -0.003833816 16 1 0.000443435 -0.000000613 -0.000283573 17 6 0.005783574 0.000024193 -0.003833944 18 1 0.000443833 0.000000532 -0.000283910 19 8 0.003617618 -0.000099813 -0.001396208 20 8 0.003611189 0.000098711 -0.001389236 21 6 0.001671367 -0.000000603 0.000327299 22 1 0.000191151 -0.000000265 0.000208024 23 1 -0.000043081 0.000000174 -0.000006563 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581830 RMS 0.001943667 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884207 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38027 # 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 -0.767079 -0.770923 1.472003 2 6 0 -1.392595 -1.417342 0.271669 3 6 0 -1.392709 1.417443 0.270768 4 6 0 -0.767115 0.771843 1.471501 5 1 0 -1.312629 -1.131862 2.370537 6 1 0 0.271774 -1.149726 1.583522 7 1 0 -1.312640 1.133345 2.369822 8 1 0 0.271727 1.150771 1.582737 9 6 0 -2.057606 -0.730782 -0.672212 10 1 0 -2.570200 -1.224235 -1.494029 11 6 0 -2.057666 0.730228 -0.672677 12 1 0 -2.570302 1.223115 -1.494807 13 1 0 -1.297762 2.501876 0.235427 14 1 0 -1.297538 -2.501786 0.237008 15 6 0 0.859259 0.672462 -1.170763 16 1 0 0.372672 1.450318 -1.717443 17 6 0 0.859202 -0.672611 -1.170755 18 1 0 0.372496 -1.450430 -1.717384 19 8 0 1.732006 1.165901 -0.183424 20 8 0 1.731980 -1.166114 -0.183484 21 6 0 2.386760 -0.000127 0.394778 22 1 0 3.438395 -0.000135 0.077286 23 1 0 2.209250 -0.000154 1.476781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499976 0.000000 3 C 2.573583 2.834785 0.000000 4 C 1.542767 2.573588 1.499976 0.000000 5 H 1.111425 2.119703 3.303695 2.174844 0.000000 6 H 1.111370 2.136047 3.329292 2.187297 1.769193 7 H 2.174846 3.303732 2.119706 1.111423 2.265207 8 H 2.187302 3.329274 2.136054 1.111375 2.888118 9 C 2.502945 1.343323 2.438477 2.918691 3.158193 10 H 3.500584 2.131135 3.388134 4.003725 4.065082 11 C 2.918685 2.438476 1.343324 2.502949 3.644669 12 H 4.003719 3.388133 2.131136 3.500587 4.697716 13 H 3.538638 3.920532 1.089154 2.191455 4.214613 14 H 2.191457 1.089154 3.920530 3.538640 2.535521 15 C 3.422361 3.393927 2.775675 3.104276 4.529182 16 H 4.050372 3.911036 2.659066 3.453810 5.120495 17 C 3.104614 2.775932 3.393732 3.422408 4.179535 18 H 3.454353 2.659506 3.910677 4.050457 4.433084 19 O 3.568915 4.079630 3.167555 3.023188 4.590450 20 O 3.023592 3.167530 4.079803 3.569332 3.974147 21 C 3.420708 4.038215 4.038474 3.420848 4.343953 22 H 4.497262 5.038325 5.038505 4.497344 5.395557 23 H 3.074516 4.053888 4.054401 3.074860 3.805680 6 7 8 9 10 6 H 0.000000 7 H 2.888088 0.000000 8 H 2.300496 1.769188 0.000000 9 C 3.269535 3.644711 3.748444 0.000000 10 H 4.189712 4.697764 4.814945 1.087029 0.000000 11 C 3.748459 3.158222 3.269529 1.461010 2.181108 12 H 4.814963 4.065111 4.189706 2.181108 2.447350 13 H 4.197022 2.535496 2.470633 3.442564 4.300467 14 H 2.470608 4.214653 4.196993 2.130925 2.499660 15 C 3.354340 4.179151 2.855825 3.275019 3.932321 16 H 4.203186 4.432435 3.315284 3.428696 3.982919 17 C 2.856352 4.529246 3.354335 2.959679 3.488494 18 H 3.316104 5.120628 4.203237 2.741473 2.959817 19 O 3.258298 3.973663 2.291717 4.265850 5.093075 20 O 2.292331 4.590926 3.258808 3.845690 4.497739 21 C 2.684745 4.344091 2.684991 4.628684 5.444032 22 H 3.690230 5.395631 3.690359 5.594785 6.330140 23 H 2.255377 3.806055 2.256069 4.833017 5.759100 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 H 2.130926 2.499659 0.000000 14 H 3.442562 4.300465 5.003662 0.000000 15 C 2.959709 3.488569 3.158618 4.087719 0.000000 16 H 2.741643 2.960115 2.776657 4.714723 1.068029 17 C 3.274776 3.931957 4.087446 3.158988 1.345074 18 H 3.428173 3.982141 4.714229 2.777411 2.245530 19 O 3.845880 4.498094 3.337628 4.775650 1.407128 20 O 4.265775 5.092898 4.775874 3.337486 2.262018 21 C 4.628801 5.444200 4.456581 4.456147 2.288352 22 H 5.594869 6.330265 5.358755 5.358435 2.943120 23 H 4.833239 5.759413 4.483330 4.482496 3.047028 16 17 18 19 20 16 H 0.000000 17 C 2.245531 0.000000 18 H 2.900748 1.068030 0.000000 19 O 2.069274 2.262021 3.323626 0.000000 20 O 3.323622 1.407121 2.069270 2.332015 0.000000 21 C 3.259113 2.288354 3.259121 1.456929 1.456932 22 H 3.837125 2.943139 3.837177 2.083117 2.083113 23 H 3.959792 3.047011 3.959754 2.084161 2.084162 21 22 23 21 C 0.000000 22 H 1.098516 0.000000 23 H 1.096467 1.862628 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): 1.7891773 0.9883150 0.9385849 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 375.8553365398 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 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) = -0.488431254445E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002220540 -0.000018748 0.001047408 2 6 -0.005850472 -0.000349459 0.003120617 3 6 -0.005853506 0.000351270 0.003122377 4 6 -0.002223468 0.000018958 0.001048925 5 1 0.000195914 -0.000010241 0.000261231 6 1 -0.000153488 0.000043299 -0.000327961 7 1 0.000195378 0.000010063 0.000261345 8 1 -0.000153834 -0.000043252 -0.000327595 9 6 -0.001000844 -0.000064299 0.000175499 10 1 -0.000000604 0.000005249 -0.000041643 11 6 -0.001002525 0.000064685 0.000176614 12 1 -0.000000843 -0.000005240 -0.000041486 13 1 -0.000895582 0.000024700 0.000508856 14 1 -0.000895228 -0.000024447 0.000508617 15 6 0.005128759 -0.000018050 -0.003281381 16 1 0.000407785 -0.000001022 -0.000256561 17 6 0.005128920 0.000017095 -0.003281408 18 1 0.000408100 0.000000941 -0.000256815 19 8 0.003540901 -0.000073653 -0.001442550 20 8 0.003535241 0.000072746 -0.001436548 21 6 0.001580065 -0.000000518 0.000271786 22 1 0.000180855 -0.000000231 0.000204011 23 1 -0.000050986 0.000000153 -0.000013337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853506 RMS 0.001750480 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004079831 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.63796 # 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 -0.772984 -0.770908 1.474697 2 6 0 -1.407418 -1.418121 0.279582 3 6 0 -1.407541 1.418227 0.278685 4 6 0 -0.773028 0.771828 1.474198 5 1 0 -1.307732 -1.132470 2.379181 6 1 0 0.267776 -1.148699 1.574047 7 1 0 -1.307759 1.133948 2.378468 8 1 0 0.267718 1.149745 1.573272 9 6 0 -2.060393 -0.730867 -0.671766 10 1 0 -2.570499 -1.224125 -1.495291 11 6 0 -2.060457 0.730314 -0.672228 12 1 0 -2.570608 1.223005 -1.496063 13 1 0 -1.324479 2.503863 0.250585 14 1 0 -1.324244 -2.503766 0.252160 15 6 0 0.872270 0.672402 -1.178967 16 1 0 0.385036 1.450237 -1.725079 17 6 0 0.872213 -0.672553 -1.178959 18 1 0 0.384870 -1.450352 -1.725027 19 8 0 1.739082 1.165788 -0.186357 20 8 0 1.739045 -1.166003 -0.186406 21 6 0 2.390906 -0.000128 0.395448 22 1 0 3.444261 -0.000142 0.083692 23 1 0 2.207495 -0.000149 1.476482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499897 0.000000 3 C 2.573988 2.836348 0.000000 4 C 1.542736 2.573992 1.499897 0.000000 5 H 1.111204 2.121285 3.305767 2.175144 0.000000 6 H 1.111655 2.134128 3.327725 2.186702 1.769387 7 H 2.175146 3.305799 2.121287 1.111203 2.266418 8 H 2.186706 3.327710 2.134135 1.111660 2.887912 9 C 2.503263 1.343040 2.438889 2.919001 3.167974 10 H 3.501041 2.130860 3.388434 4.004073 4.076090 11 C 2.918996 2.438888 1.343041 2.503266 3.653444 12 H 4.004067 3.388432 2.130861 3.501044 4.707508 13 H 3.539311 3.922968 1.089172 2.191181 4.213563 14 H 2.191183 1.089171 3.922967 3.539312 2.530799 15 C 3.439757 3.419741 2.806873 3.123488 4.546469 16 H 4.063626 3.931798 2.688759 3.469398 5.136223 17 C 3.123817 2.807121 3.419556 3.439810 4.198099 18 H 3.469943 2.689199 3.931455 4.063724 4.450896 19 O 3.580553 4.098066 3.190802 3.036995 4.598592 20 O 3.037376 3.190759 4.098238 3.580964 3.983241 21 C 3.430609 4.056032 4.056299 3.430757 4.347104 22 H 4.507119 5.058441 5.058633 4.507213 5.397487 23 H 3.078526 4.063350 4.063864 3.078874 3.801820 6 7 8 9 10 6 H 0.000000 7 H 2.887885 0.000000 8 H 2.298444 1.769383 0.000000 9 C 3.261691 3.653481 3.741257 0.000000 10 H 4.181187 4.707550 4.806955 1.087062 0.000000 11 C 3.741270 3.167999 3.261685 1.461181 2.181148 12 H 4.806972 4.076115 4.181182 2.181147 2.447130 13 H 4.198575 2.530777 2.473506 3.443223 4.300993 14 H 2.473483 4.213599 4.198550 2.130428 2.498843 15 C 3.355727 4.197725 2.857999 3.290429 3.943289 16 H 4.201482 4.450246 3.314088 3.441919 3.992519 17 C 2.858513 4.546538 3.355735 2.976713 3.500937 18 H 3.314905 5.136367 4.201548 2.757957 2.972905 19 O 3.258928 3.982785 2.293788 4.274217 5.098772 20 O 2.294368 4.599061 3.259441 3.854951 4.504301 21 C 2.686259 4.347254 2.686522 4.635405 5.448724 22 H 3.691937 5.397578 3.692088 5.604095 6.337875 23 H 2.256368 3.802205 2.257068 4.833610 5.758366 11 12 13 14 15 11 C 0.000000 12 H 1.087062 0.000000 13 H 2.130428 2.498843 0.000000 14 H 3.443221 4.300992 5.007629 0.000000 15 C 2.976747 3.501018 3.197432 4.118353 0.000000 16 H 2.758119 2.973200 2.817058 4.739752 1.068018 17 C 3.290192 3.942932 4.118091 3.197790 1.344955 18 H 3.441411 3.991756 4.739276 2.817804 2.245401 19 O 3.855152 4.504668 3.371463 4.800196 1.407149 20 O 4.274138 5.098595 4.800422 3.371304 2.261904 21 C 4.635526 5.448898 4.482749 4.482306 2.288522 22 H 5.604185 6.338009 5.388764 5.388427 2.943087 23 H 4.833833 5.758680 4.499749 4.498915 3.047386 16 17 18 19 20 16 H 0.000000 17 C 2.245402 0.000000 18 H 2.900589 1.068019 0.000000 19 O 2.069303 2.261906 3.323490 0.000000 20 O 3.323487 1.407143 2.069300 2.331791 0.000000 21 C 3.259403 2.288524 3.259409 1.456960 1.456962 22 H 3.838503 2.943102 3.838547 2.083256 2.083253 23 H 3.959162 3.047371 3.959130 2.084191 2.084192 21 22 23 21 C 0.000000 22 H 1.098521 0.000000 23 H 1.096482 1.862647 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): 1.7846448 0.9804496 0.9325070 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 375.3452028221 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499294948732E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-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 -0.002143312 -0.000016917 0.000980472 2 6 -0.005176884 -0.000245328 0.002713701 3 6 -0.005179465 0.000246842 0.002715259 4 6 -0.002145748 0.000017109 0.000981776 5 1 0.000144311 -0.000009268 0.000221392 6 1 -0.000158239 0.000038526 -0.000270962 7 1 0.000143863 0.000009121 0.000221499 8 1 -0.000158521 -0.000038485 -0.000270653 9 6 -0.001020775 -0.000053090 0.000221991 10 1 -0.000012976 0.000003779 -0.000029153 11 6 -0.001022207 0.000053481 0.000222959 12 1 -0.000013181 -0.000003763 -0.000029016 13 1 -0.000781461 0.000006979 0.000438338 14 1 -0.000781147 -0.000006771 0.000438116 15 6 0.004537811 -0.000012952 -0.002796416 16 1 0.000371123 -0.000001207 -0.000228534 17 6 0.004537864 0.000012071 -0.002796337 18 1 0.000371360 0.000001127 -0.000228714 19 8 0.003442381 -0.000050999 -0.001455888 20 8 0.003437481 0.000050238 -0.001450781 21 6 0.001493335 -0.000000429 0.000222601 22 1 0.000169913 -0.000000198 0.000197800 23 1 -0.000055525 0.000000134 -0.000019451 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179465 RMS 0.001575159 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004212250 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.89564 # 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 -0.779348 -0.770891 1.477512 2 6 0 -1.422069 -1.418726 0.287267 3 6 0 -1.422198 1.418836 0.286374 4 6 0 -0.779398 0.771813 1.477017 5 1 0 -1.303926 -1.133078 2.387424 6 1 0 0.263095 -1.147684 1.565355 7 1 0 -1.303966 1.134551 2.386714 8 1 0 0.263027 1.148731 1.564591 9 6 0 -2.063576 -0.730935 -0.671128 10 1 0 -2.571268 -1.224042 -1.496271 11 6 0 -2.063644 0.730383 -0.671587 12 1 0 -2.571384 1.222923 -1.497039 13 1 0 -1.350469 2.505447 0.265137 14 1 0 -1.350224 -2.505342 0.266705 15 6 0 0.885153 0.672352 -1.186782 16 1 0 0.397578 1.450147 -1.732639 17 6 0 0.885096 -0.672506 -1.186774 18 1 0 0.397419 -1.450264 -1.732594 19 8 0 1.746757 1.165707 -0.189640 20 8 0 1.746710 -1.165923 -0.189679 21 6 0 2.395293 -0.000129 0.396057 22 1 0 3.450486 -0.000149 0.090591 23 1 0 2.205416 -0.000145 1.476000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499821 0.000000 3 C 2.574290 2.837562 0.000000 4 C 1.542704 2.574294 1.499821 0.000000 5 H 1.110991 2.122785 3.307667 2.175449 0.000000 6 H 1.111925 2.132311 3.326113 2.186107 1.769623 7 H 2.175451 3.307696 2.122787 1.110990 2.267629 8 H 2.186111 3.326099 2.132318 1.111930 2.887741 9 C 2.503496 1.342799 2.439199 2.919228 3.177032 10 H 3.501386 2.130626 3.388656 4.004332 4.086260 11 C 2.919223 2.439198 1.342800 2.503498 3.661585 12 H 4.004327 3.388654 2.130627 3.501389 4.716592 13 H 3.539834 3.924888 1.089183 2.190950 4.212497 14 H 2.190952 1.089183 3.924887 3.539836 2.526401 15 C 3.457163 3.445097 2.837480 3.142682 4.563616 16 H 4.077160 3.952412 2.718268 3.485299 5.151999 17 C 3.143003 2.837718 3.444921 3.457221 4.216495 18 H 3.485843 2.718707 3.952084 4.077269 4.468750 19 O 3.593190 4.116818 3.214488 3.051944 4.607856 20 O 3.052301 3.214427 4.116987 3.593594 3.993610 21 C 3.441216 4.073880 4.074154 3.441371 4.351245 22 H 4.517642 5.078664 5.078868 4.517746 5.400315 23 H 3.082672 4.072358 4.072873 3.083024 3.798646 6 7 8 9 10 6 H 0.000000 7 H 2.887717 0.000000 8 H 2.296415 1.769620 0.000000 9 C 3.254064 3.661618 3.734256 0.000000 10 H 4.172889 4.716629 4.799183 1.087091 0.000000 11 C 3.734268 3.177054 3.254060 1.461317 2.181183 12 H 4.799198 4.086281 4.172885 2.181182 2.446964 13 H 4.199943 2.526382 2.476414 3.443730 4.301394 14 H 2.476393 4.212529 4.199920 2.130005 2.498152 15 C 3.357640 4.216129 2.860775 3.306072 3.954609 16 H 4.200426 4.468101 3.313711 3.455604 4.002649 17 C 2.861275 4.563690 3.357660 2.993988 3.513748 18 H 3.314523 5.152153 4.200507 2.775002 2.986658 19 O 3.260835 3.993180 2.297622 4.283423 5.105244 20 O 2.298171 4.608319 3.261349 3.865137 4.511706 21 C 2.688942 4.351406 2.689221 4.642679 5.453952 22 H 3.694757 5.400421 3.694928 5.614191 6.346460 23 H 2.257751 3.799039 2.258459 4.834098 5.757519 11 12 13 14 15 11 C 0.000000 12 H 1.087091 0.000000 13 H 2.130005 2.498152 0.000000 14 H 3.443729 4.301393 5.010788 0.000000 15 C 2.994026 3.513834 3.235168 4.148164 0.000000 16 H 2.775158 2.986950 2.856648 4.764250 1.068014 17 C 3.305840 3.954259 4.147912 3.235512 1.344858 18 H 3.455110 4.001900 4.763789 2.857383 2.245282 19 O 3.865350 4.512084 3.405074 4.824535 1.407144 20 O 4.283340 5.105067 4.824763 3.404897 2.261803 21 C 4.642804 5.454131 4.508413 4.507961 2.288697 22 H 5.614287 6.346604 5.418270 5.417917 2.943616 23 H 4.834322 5.757835 4.515362 4.514530 3.047254 16 17 18 19 20 16 H 0.000000 17 C 2.245283 0.000000 18 H 2.900411 1.068015 0.000000 19 O 2.069308 2.261805 3.323360 0.000000 20 O 3.323358 1.407138 2.069305 2.331631 0.000000 21 C 3.259680 2.288698 3.259685 1.456989 1.456991 22 H 3.840283 2.943629 3.840319 2.083373 2.083371 23 H 3.958155 3.047241 3.958127 2.084211 2.084211 21 22 23 21 C 0.000000 22 H 1.098518 0.000000 23 H 1.096508 1.862675 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): 1.7804046 0.9724407 0.9262379 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 374.8287762933 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508992932819E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-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 -0.002055029 -0.000015427 0.000909929 2 6 -0.004556617 -0.000168447 0.002340564 3 6 -0.004558814 0.000169705 0.002341943 4 6 -0.002057007 0.000015601 0.000911024 5 1 0.000098574 -0.000008234 0.000186587 6 1 -0.000159200 0.000034042 -0.000219443 7 1 0.000098212 0.000008113 0.000186685 8 1 -0.000159424 -0.000034011 -0.000219191 9 6 -0.001043319 -0.000044000 0.000264488 10 1 -0.000024861 0.000002833 -0.000018072 11 6 -0.001044520 0.000044392 0.000265320 12 1 -0.000025036 -0.000002811 -0.000017954 13 1 -0.000675058 -0.000005072 0.000372889 14 1 -0.000674785 0.000005239 0.000372684 15 6 0.004006812 -0.000009285 -0.002372680 16 1 0.000334700 -0.000001240 -0.000200691 17 6 0.004006757 0.000008479 -0.002372499 18 1 0.000334870 0.000001164 -0.000200808 19 8 0.003322435 -0.000032564 -0.001439197 20 8 0.003318266 0.000031921 -0.001434900 21 6 0.001411373 -0.000000348 0.000178813 22 1 0.000158479 -0.000000167 0.000189387 23 1 -0.000056807 0.000000117 -0.000024879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558814 RMS 0.001416129 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266577 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.15331 # 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 -0.786170 -0.770877 1.480434 2 6 0 -1.436495 -1.419185 0.294679 3 6 0 -1.436631 1.419299 0.293791 4 6 0 -0.786226 0.771798 1.479943 5 1 0 -1.301294 -1.133674 2.395244 6 1 0 0.257747 -1.146683 1.557534 7 1 0 -1.301347 1.135144 2.394536 8 1 0 0.257670 1.147730 1.556778 9 6 0 -2.067219 -0.730988 -0.670272 10 1 0 -2.572595 -1.223975 -1.496939 11 6 0 -2.067291 0.730437 -0.670728 12 1 0 -2.572718 1.222857 -1.497702 13 1 0 -1.375545 2.506671 0.278957 14 1 0 -1.375289 -2.506559 0.280518 15 6 0 0.897907 0.672310 -1.194207 16 1 0 0.410213 1.450051 -1.740036 17 6 0 0.897850 -0.672467 -1.194197 18 1 0 0.410060 -1.450171 -1.739994 19 8 0 1.755034 1.165658 -0.193251 20 8 0 1.754977 -1.165875 -0.193279 21 6 0 2.399945 -0.000130 0.396598 22 1 0 3.457072 -0.000155 0.097934 23 1 0 2.203084 -0.000140 1.475325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499747 0.000000 3 C 2.574508 2.838485 0.000000 4 C 1.542675 2.574512 1.499747 0.000000 5 H 1.110789 2.124187 3.309395 2.175752 0.000000 6 H 1.112176 2.130614 3.324489 2.185513 1.769897 7 H 2.175754 3.309420 2.124189 1.110788 2.268818 8 H 2.185517 3.324477 2.130620 1.112181 2.887594 9 C 2.503640 1.342594 2.439425 2.919372 3.185308 10 H 3.501623 2.130428 3.388809 4.004504 4.095540 11 C 2.919369 2.439424 1.342594 2.503642 3.669039 12 H 4.004500 3.388808 2.130429 3.501625 4.724911 13 H 3.540230 3.926361 1.089187 2.190764 4.211449 14 H 2.190766 1.089187 3.926360 3.540233 2.522371 15 C 3.474565 3.469952 2.867437 3.161847 4.580635 16 H 4.090877 3.972771 2.747404 3.501393 5.167730 17 C 3.162160 2.867665 3.469783 3.474628 4.234741 18 H 3.501937 2.747839 3.972456 4.090995 4.486546 19 O 3.606813 4.135861 3.238559 3.068013 4.618265 20 O 3.068349 3.238482 4.136028 3.607210 4.005282 21 C 3.452546 4.091745 4.092025 3.452708 4.356452 22 H 4.528842 5.098956 5.099170 4.528955 5.404122 23 H 3.087021 4.080949 4.081465 3.087375 3.796289 6 7 8 9 10 6 H 0.000000 7 H 2.887573 0.000000 8 H 2.294413 1.769895 0.000000 9 C 3.246751 3.669068 3.727525 0.000000 10 H 4.164927 4.724944 4.791720 1.087115 0.000000 11 C 3.727537 3.185327 3.246746 1.461425 2.181212 12 H 4.791734 4.095558 4.164924 2.181211 2.446833 13 H 4.201119 2.522354 2.479303 3.444109 4.301681 14 H 2.479283 4.211478 4.201099 2.129653 2.497582 15 C 3.360152 4.234384 2.864236 3.322007 3.966350 16 H 4.200028 4.485899 3.314159 3.469726 4.013310 17 C 2.864723 4.580713 3.360181 3.011570 3.527010 18 H 3.314966 5.167892 4.200122 2.792569 3.001079 19 O 3.264052 4.004876 2.303263 4.293534 5.112565 20 O 2.303783 4.618722 3.264568 3.876317 4.520043 21 C 2.692836 4.356623 2.693129 4.650583 5.459802 22 H 3.698734 5.404242 3.698924 5.625126 6.355961 23 H 2.259569 3.796690 2.260282 4.834585 5.756669 11 12 13 14 15 11 C 0.000000 12 H 1.087115 0.000000 13 H 2.129653 2.497582 0.000000 14 H 3.444108 4.301680 5.013231 0.000000 15 C 3.011612 3.527102 3.271647 4.177014 0.000000 16 H 2.792721 3.001370 2.895118 4.788050 1.068014 17 C 3.321779 3.966006 4.176772 3.271978 1.344777 18 H 3.469243 4.012574 4.787604 2.895841 2.245174 19 O 3.876541 4.520431 3.438287 4.848562 1.407114 20 O 4.293448 5.112387 4.848791 3.438093 2.261714 21 C 4.650711 5.459986 4.533456 4.532996 2.288876 22 H 5.625228 6.356113 5.447122 5.446752 2.944684 23 H 4.834810 5.756986 4.530120 4.529289 3.046650 16 17 18 19 20 16 H 0.000000 17 C 2.245175 0.000000 18 H 2.900222 1.068015 0.000000 19 O 2.069291 2.261716 3.323241 0.000000 20 O 3.323239 1.407109 2.069288 2.331533 0.000000 21 C 3.259948 2.288877 3.259952 1.457016 1.457017 22 H 3.842470 2.944694 3.842500 2.083469 2.083467 23 H 3.956764 3.046639 3.956741 2.084221 2.084221 21 22 23 21 C 0.000000 22 H 1.098507 0.000000 23 H 1.096542 1.862710 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): 1.7764617 0.9642959 0.9197742 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 374.3059786297 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517635558421E-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=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-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 -0.001955546 -0.000013975 0.000836614 2 6 -0.003989002 -0.000112888 0.002001240 3 6 -0.003990853 0.000113925 0.002002451 4 6 -0.001957112 0.000014125 0.000837518 5 1 0.000058999 -0.000007205 0.000156431 6 1 -0.000156780 0.000029781 -0.000173659 7 1 0.000058721 0.000007111 0.000156520 8 1 -0.000156955 -0.000029759 -0.000173464 9 6 -0.001066361 -0.000036243 0.000300527 10 1 -0.000036247 0.000002209 -0.000008332 11 6 -0.001067365 0.000036631 0.000301242 12 1 -0.000036393 -0.000002183 -0.000008231 13 1 -0.000577255 -0.000012340 0.000313118 14 1 -0.000577017 0.000012472 0.000312932 15 6 0.003531542 -0.000006636 -0.002003834 16 1 0.000299459 -0.000001173 -0.000173908 17 6 0.003531402 0.000005905 -0.002003582 18 1 0.000299569 0.000001103 -0.000173971 19 8 0.003182353 -0.000018427 -0.001396006 20 8 0.003178869 0.000017875 -0.001392424 21 6 0.001334257 -0.000000273 0.000139533 22 1 0.000146757 -0.000000138 0.000178851 23 1 -0.000055043 0.000000102 -0.000029567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990853 RMS 0.001271873 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233598 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.41098 # 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 -0.793434 -0.770865 1.483442 2 6 0 -1.450647 -1.419527 0.301773 3 6 0 -1.450789 1.419644 0.300889 4 6 0 -0.793495 0.771787 1.482954 5 1 0 -1.299896 -1.134249 2.402617 6 1 0 0.251761 -1.145698 1.550653 7 1 0 -1.299959 1.135715 2.401912 8 1 0 0.251676 1.146747 1.549904 9 6 0 -2.071390 -0.731030 -0.669176 10 1 0 -2.574582 -1.223920 -1.497260 11 6 0 -2.071465 0.730480 -0.669630 12 1 0 -2.574710 1.222803 -1.498019 13 1 0 -1.399533 2.507587 0.291928 14 1 0 -1.399267 -2.507468 0.293482 15 6 0 0.910531 0.672276 -1.201235 16 1 0 0.422867 1.449954 -1.747187 17 6 0 0.910473 -0.672435 -1.201225 18 1 0 0.422717 -1.450077 -1.747147 19 8 0 1.763904 1.165636 -0.197155 20 8 0 1.763839 -1.165855 -0.197174 21 6 0 2.404886 -0.000131 0.397062 22 1 0 3.464015 -0.000161 0.105649 23 1 0 2.200594 -0.000136 1.474449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499677 0.000000 3 C 2.574660 2.839171 0.000000 4 C 1.542652 2.574663 1.499677 0.000000 5 H 1.110601 2.125477 3.310951 2.176050 0.000000 6 H 1.112407 2.129055 3.322886 2.184924 1.770201 7 H 2.176051 3.310974 2.125479 1.110600 2.269964 8 H 2.184927 3.322874 2.129061 1.112412 2.887462 9 C 2.503701 1.342420 2.439585 2.919441 3.192757 10 H 3.501761 2.130261 3.388906 4.004596 4.103889 11 C 2.919438 2.439584 1.342421 2.503703 3.675763 12 H 4.004593 3.388905 2.130262 3.501763 4.732421 13 H 3.540523 3.927458 1.089186 2.190622 4.210452 14 H 2.190624 1.089186 3.927458 3.540525 2.518741 15 C 3.491939 3.494257 2.896683 3.180956 4.597529 16 H 4.104678 3.992770 2.775991 3.517564 5.183328 17 C 3.181261 2.896901 3.494096 3.492005 4.252843 18 H 3.518105 2.776419 3.992466 4.104803 4.504186 19 O 3.621384 4.155157 3.262947 3.085154 4.629812 20 O 3.085471 3.262854 4.155323 3.621774 4.018256 21 C 3.464607 4.109610 4.109896 3.464775 4.362784 22 H 4.540723 5.119273 5.119498 4.540844 5.408980 23 H 3.091651 4.089181 4.089697 3.092007 3.794883 6 7 8 9 10 6 H 0.000000 7 H 2.887442 0.000000 8 H 2.292445 1.770201 0.000000 9 C 3.239849 3.675789 3.721155 0.000000 10 H 4.157416 4.732450 4.784663 1.087137 0.000000 11 C 3.721167 3.192774 3.239845 1.461511 2.181233 12 H 4.784678 4.103905 4.157413 2.181233 2.446723 13 H 4.202101 2.518726 2.482113 3.444380 4.301869 14 H 2.482094 4.210478 4.202083 2.129364 2.497122 15 C 3.363316 4.252495 2.868445 3.338294 3.978593 16 H 4.200290 4.503543 3.315426 3.484267 4.024520 17 C 2.868921 4.597609 3.363353 3.029524 3.540816 18 H 3.316227 5.183496 4.200393 2.810627 3.016189 19 O 3.268590 4.017873 2.310715 4.304605 5.120812 20 O 2.311208 4.630262 3.269105 3.888552 4.529403 21 C 2.697970 4.362963 2.698275 4.659198 5.466372 22 H 3.703899 5.409111 3.704104 5.636952 6.366439 23 H 2.261873 3.795289 2.262590 4.835202 5.755954 11 12 13 14 15 11 C 0.000000 12 H 1.087137 0.000000 13 H 2.129364 2.497122 0.000000 14 H 3.444379 4.301868 5.015055 0.000000 15 C 3.029570 3.540914 3.306705 4.204774 0.000000 16 H 2.810776 3.016480 2.932186 4.810997 1.068018 17 C 3.338071 3.978256 4.204542 3.307022 1.344711 18 H 3.483795 4.023795 4.810564 2.932895 2.245076 19 O 3.888785 4.529800 3.470932 4.872174 1.407063 20 O 4.304516 5.120634 4.872404 3.470721 2.261636 21 C 4.659329 5.466560 4.557775 4.557308 2.289057 22 H 5.637059 6.366600 5.475180 5.474795 2.946251 23 H 4.835428 5.756273 4.544001 4.543171 3.045601 16 17 18 19 20 16 H 0.000000 17 C 2.245077 0.000000 18 H 2.900032 1.068019 0.000000 19 O 2.069255 2.261638 3.323134 0.000000 20 O 3.323132 1.407058 2.069252 2.331492 0.000000 21 C 3.260208 2.289057 3.260210 1.457041 1.457042 22 H 3.845051 2.946260 3.845075 2.083543 2.083541 23 H 3.954999 3.045592 3.954979 2.084223 2.084222 21 22 23 21 C 0.000000 22 H 1.098487 0.000000 23 H 1.096585 1.862752 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): 1.7728230 0.9560265 0.9131169 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 373.7769778402 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.525326249061E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-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 -0.001845423 -0.000012391 0.000761234 2 6 -0.003473467 -0.000073735 0.001695591 3 6 -0.003475023 0.000074581 0.001696655 4 6 -0.001846613 0.000012520 0.000761952 5 1 0.000025751 -0.000006221 0.000130490 6 1 -0.000151476 0.000025711 -0.000133785 7 1 0.000025549 0.000006151 0.000130567 8 1 -0.000151610 -0.000025699 -0.000133642 9 6 -0.001087423 -0.000029333 0.000328446 10 1 -0.000046974 0.000001775 0.000000081 11 6 -0.001088261 0.000029717 0.000329064 12 1 -0.000047098 -0.000001747 0.000000167 13 1 -0.000488648 -0.000015777 0.000259423 14 1 -0.000488443 0.000015877 0.000259255 15 6 0.003107513 -0.000004702 -0.001683727 16 1 0.000266064 -0.000001049 -0.000148792 17 6 0.003107293 0.000004045 -0.001683406 18 1 0.000266129 0.000000984 -0.000148816 19 8 0.003024285 -0.000008275 -0.001330302 20 8 0.003021420 0.000007804 -0.001327344 21 6 0.001261993 -0.000000210 0.000103967 22 1 0.000135010 -0.000000111 0.000166352 23 1 -0.000050547 0.000000087 -0.000033432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475023 RMS 0.001140988 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112717 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66865 # 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 -0.801112 -0.770856 1.486508 2 6 0 -1.464476 -1.419774 0.308507 3 6 0 -1.464625 1.419895 0.307627 4 6 0 -0.801178 0.771778 1.486023 5 1 0 -1.299759 -1.134791 2.409522 6 1 0 0.245182 -1.144738 1.544755 7 1 0 -1.299831 1.136254 2.408820 8 1 0 0.245091 1.145787 1.544012 9 6 0 -2.076153 -0.731063 -0.667826 10 1 0 -2.577331 -1.223871 -1.497204 11 6 0 -2.076231 0.730515 -0.668277 12 1 0 -2.577466 1.222756 -1.497959 13 1 0 -1.422283 2.508245 0.303952 14 1 0 -1.422008 -2.508121 0.305499 15 6 0 0.923023 0.672247 -1.207861 16 1 0 0.435473 1.449859 -1.754022 17 6 0 0.922963 -0.672409 -1.207849 18 1 0 0.435326 -1.449986 -1.753983 19 8 0 1.773347 1.165639 -0.201310 20 8 0 1.773273 -1.165860 -0.201320 21 6 0 2.410145 -0.000132 0.397437 22 1 0 3.471310 -0.000166 0.113633 23 1 0 2.198070 -0.000132 1.473368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499611 0.000000 3 C 2.574761 2.839669 0.000000 4 C 1.542634 2.574764 1.499611 0.000000 5 H 1.110429 2.126643 3.312335 2.176337 0.000000 6 H 1.112616 2.127648 3.321336 2.184343 1.770527 7 H 2.176338 3.312356 2.126645 1.110428 2.271045 8 H 2.184346 3.321324 2.127654 1.112620 2.887336 9 C 2.503690 1.342273 2.439692 2.919445 3.199352 10 H 3.501816 2.130121 3.388958 4.004620 4.111281 11 C 2.919442 2.439691 1.342273 2.503692 3.681729 12 H 4.004617 3.388956 2.130122 3.501817 4.739089 13 H 3.540733 3.928248 1.089179 2.190520 4.209531 14 H 2.190521 1.089180 3.928248 3.540735 2.515530 15 C 3.509246 3.517965 2.925157 3.199966 4.614283 16 H 4.118465 4.012309 2.803867 3.533694 5.198706 17 C 3.200264 2.925365 3.517810 3.509314 4.270792 18 H 3.534230 2.804287 4.012015 4.118594 4.521575 19 O 3.636836 4.174658 3.287571 3.103288 4.642457 20 O 3.103587 3.287464 4.174822 3.637219 4.032492 21 C 3.477393 4.127467 4.127758 3.477565 4.370278 22 H 4.553278 5.139577 5.139812 4.553406 5.414941 23 H 3.096656 4.097137 4.097653 3.097014 3.794555 6 7 8 9 10 6 H 0.000000 7 H 2.887317 0.000000 8 H 2.290525 1.770527 0.000000 9 C 3.233456 3.681752 3.715234 0.000000 10 H 4.150465 4.739116 4.778111 1.087156 0.000000 11 C 3.715245 3.199367 3.233452 1.461578 2.181249 12 H 4.778125 4.111296 4.150462 2.181248 2.446627 13 H 4.202894 2.515516 2.484789 3.444563 4.301975 14 H 2.484772 4.209555 4.202877 2.129132 2.496760 15 C 3.367165 4.270452 2.873436 3.354992 3.991424 16 H 4.201200 4.520938 3.317489 3.499215 4.036308 17 C 2.873901 4.614366 3.367207 3.047911 3.555264 18 H 3.318283 5.198878 4.201309 2.829154 3.032023 19 O 3.274427 4.032128 2.319936 4.316684 5.130059 20 O 2.320406 4.642900 3.274940 3.901891 4.539872 21 C 2.704353 4.370464 2.704667 4.668609 5.473767 22 H 3.710263 5.415082 3.710482 5.649711 6.377955 23 H 2.264727 3.794964 2.265446 4.836109 5.755545 11 12 13 14 15 11 C 0.000000 12 H 1.087156 0.000000 13 H 2.129132 2.496760 0.000000 14 H 3.444562 4.301975 5.016366 0.000000 15 C 3.047961 3.555367 3.340198 4.231332 0.000000 16 H 2.829303 3.032316 2.967608 4.832957 1.068025 17 C 3.354773 3.991092 4.231109 3.340502 1.344657 18 H 3.498751 4.035593 4.832536 2.968300 2.244988 19 O 3.902133 4.540279 3.502846 4.895269 1.406994 20 O 4.316592 5.129881 4.895500 3.502621 2.261568 21 C 4.668743 5.473960 4.581288 4.580814 2.289238 22 H 5.649822 6.378123 5.502327 5.501928 2.948263 23 H 4.836335 5.755865 4.557022 4.556192 3.044147 16 17 18 19 20 16 H 0.000000 17 C 2.244989 0.000000 18 H 2.899845 1.068026 0.000000 19 O 2.069204 2.261569 3.323040 0.000000 20 O 3.323038 1.406990 2.069202 2.331499 0.000000 21 C 3.260457 2.289238 3.260460 1.457063 1.457064 22 H 3.847989 2.948270 3.848009 2.083596 2.083594 23 H 3.952881 3.044138 3.952865 2.084216 2.084215 21 22 23 21 C 0.000000 22 H 1.098461 0.000000 23 H 1.096633 1.862799 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): 1.7694968 0.9476472 0.9062715 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 373.2422294350 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 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) = -0.532161218317E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001725891 -0.000010668 0.000684461 2 6 -0.003009430 -0.000046959 0.001423229 3 6 -0.003010729 0.000047646 0.001424156 4 6 -0.001726753 0.000010774 0.000685018 5 1 -0.000001162 -0.000005304 0.000108292 6 1 -0.000143852 0.000021838 -0.000099911 7 1 -0.000001296 0.000005252 0.000108358 8 1 -0.000143950 -0.000021836 -0.000099817 9 6 -0.001103891 -0.000023053 0.000347392 10 1 -0.000056793 0.000001451 0.000007161 11 6 -0.001104592 0.000023425 0.000347929 12 1 -0.000056901 -0.000001420 0.000007237 13 1 -0.000409596 -0.000016347 0.000211993 14 1 -0.000409418 0.000016423 0.000211844 15 6 0.002730124 -0.000003275 -0.001406557 16 1 0.000234959 -0.000000894 -0.000125717 17 6 0.002729858 0.000002686 -0.001406196 18 1 0.000234990 0.000000836 -0.000125712 19 8 0.002851141 -0.000001569 -0.001246432 20 8 0.002848813 0.000001161 -0.001244009 21 6 0.001194556 -0.000000152 0.000071508 22 1 0.000123531 -0.000000090 0.000152145 23 1 -0.000043718 0.000000076 -0.000036372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010729 RMS 0.001022221 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916555 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.92631 # 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 -0.809161 -0.770850 1.489597 2 6 0 -1.477944 -1.419949 0.314841 3 6 0 -1.478098 1.420073 0.313966 4 6 0 -0.809230 0.771773 1.489114 5 1 0 -1.300872 -1.135292 2.415942 6 1 0 0.238072 -1.143811 1.539849 7 1 0 -1.300949 1.136753 2.415243 8 1 0 0.237976 1.144859 1.539110 9 6 0 -2.081566 -0.731088 -0.666215 10 1 0 -2.580945 -1.223827 -1.496743 11 6 0 -2.081648 0.730542 -0.666664 12 1 0 -2.581085 1.222713 -1.497493 13 1 0 -1.443680 2.508698 0.314955 14 1 0 -1.443395 -2.508569 0.316495 15 6 0 0.935376 0.672224 -1.214074 16 1 0 0.447973 1.449769 -1.760478 17 6 0 0.935316 -0.672388 -1.214061 18 1 0 0.447827 -1.449899 -1.760438 19 8 0 1.783329 1.165662 -0.205662 20 8 0 1.783248 -1.165883 -0.205665 21 6 0 2.415753 -0.000133 0.397707 22 1 0 3.478953 -0.000171 0.121759 23 1 0 2.195661 -0.000128 1.472080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499550 0.000000 3 C 2.574825 2.840022 0.000000 4 C 1.542622 2.574828 1.499550 0.000000 5 H 1.110276 2.127677 3.313549 2.176607 0.000000 6 H 1.112800 2.126407 3.319869 2.183776 1.770864 7 H 2.176608 3.313569 2.127678 1.110276 2.272045 8 H 2.183778 3.319857 2.126412 1.112804 2.887209 9 C 2.503622 1.342148 2.439759 2.919397 3.205083 10 H 3.501804 2.130003 3.388974 4.004590 4.117709 11 C 2.919394 2.439758 1.342149 2.503623 3.686924 12 H 4.004587 3.388973 2.130004 3.501806 4.744904 13 H 3.540879 3.928796 1.089169 2.190453 4.208706 14 H 2.190454 1.089169 3.928796 3.540881 2.512743 15 C 3.526430 3.541029 2.952803 3.218819 4.630869 16 H 4.132133 4.031300 2.830892 3.549661 5.213779 17 C 3.219109 2.953000 3.540879 3.526500 4.288559 18 H 3.550191 2.831303 4.031014 4.132265 4.538621 19 O 3.653079 4.194306 3.312347 3.122304 4.656125 20 O 3.122587 3.312227 4.194468 3.653455 4.047908 21 C 3.490888 4.145312 4.145608 3.491064 4.378945 22 H 4.566492 5.159833 5.160077 4.566626 5.422039 23 H 3.102140 4.104931 4.105448 3.102498 3.795421 6 7 8 9 10 6 H 0.000000 7 H 2.887191 0.000000 8 H 2.288670 1.770866 0.000000 9 C 3.227659 3.686947 3.709840 0.000000 10 H 4.144171 4.744930 4.772148 1.087174 0.000000 11 C 3.709852 3.205098 3.227655 1.461630 2.181258 12 H 4.772163 4.117723 4.144168 2.181257 2.446541 13 H 4.203508 2.512730 2.487283 3.444678 4.302019 14 H 2.487266 4.208729 4.203490 2.128948 2.496480 15 C 3.371693 4.288226 2.879197 3.372147 4.004926 16 H 4.202722 4.537990 3.320294 3.514558 4.048706 17 C 2.879654 4.630952 3.371738 3.066783 3.570446 18 H 3.321082 5.213952 4.202835 2.848130 3.048623 19 O 3.281508 4.047561 2.330833 4.329802 5.140373 20 O 2.331282 4.656561 3.282017 3.916369 4.551530 21 C 2.711970 4.379136 2.712290 4.678900 5.482094 22 H 3.717822 5.422189 3.718052 5.663437 6.390559 23 H 2.268206 3.795831 2.268925 4.837487 5.755633 11 12 13 14 15 11 C 0.000000 12 H 1.087174 0.000000 13 H 2.128948 2.496481 0.000000 14 H 3.444678 4.302018 5.017267 0.000000 15 C 3.066838 3.570555 3.372014 4.256600 0.000000 16 H 2.848280 3.048919 3.001184 4.853816 1.068033 17 C 3.371932 4.004600 4.256386 3.372303 1.344612 18 H 3.514101 4.048000 4.853405 3.001859 2.244910 19 O 3.916619 4.551944 3.533890 4.917760 1.406911 20 O 4.329708 5.140196 4.917993 3.533650 2.261507 21 C 4.679037 5.482292 4.603944 4.603463 2.289414 22 H 5.663553 6.390734 5.528478 5.528064 2.950652 23 H 4.837714 5.755954 4.569239 4.568411 3.042335 16 17 18 19 20 16 H 0.000000 17 C 2.244911 0.000000 18 H 2.899667 1.068034 0.000000 19 O 2.069141 2.261509 3.322958 0.000000 20 O 3.322956 1.406907 2.069139 2.331545 0.000000 21 C 3.260695 2.289414 3.260697 1.457083 1.457084 22 H 3.851231 2.950657 3.851247 2.083629 2.083628 23 H 3.950449 3.042327 3.950435 2.084203 2.084202 21 22 23 21 C 0.000000 22 H 1.098427 0.000000 23 H 1.096685 1.862849 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): 1.7664937 0.9391767 0.8992481 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 372.7024990881 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000410 0.000000 0.000230 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) = -0.538229351547E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-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 -0.001598798 -0.000008877 0.000606987 2 6 -0.002596035 -0.000029333 0.001183412 3 6 -0.002597114 0.000029886 0.001184226 4 6 -0.001599380 0.000008955 0.000607395 5 1 -0.000021897 -0.000004448 0.000089368 6 1 -0.000134499 0.000018216 -0.000071994 7 1 -0.000021970 0.000004415 0.000089419 8 1 -0.000134568 -0.000018223 -0.000071941 9 6 -0.001113297 -0.000017370 0.000357203 10 1 -0.000065443 0.000001179 0.000012928 11 6 -0.001113893 0.000017727 0.000357670 12 1 -0.000065535 -0.000001147 0.000012996 13 1 -0.000340231 -0.000014982 0.000170853 14 1 -0.000340079 0.000015038 0.000170722 15 6 0.002394878 -0.000002212 -0.001167016 16 1 0.000206385 -0.000000730 -0.000104871 17 6 0.002394615 0.000001690 -0.001166660 18 1 0.000206388 0.000000675 -0.000104843 19 8 0.002666433 0.000002352 -0.001148918 20 8 0.002664567 -0.000002703 -0.001146935 21 6 0.001131868 -0.000000105 0.000041705 22 1 0.000112629 -0.000000070 0.000136567 23 1 -0.000035025 0.000000065 -0.000038276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666433 RMS 0.000914476 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670956 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.18398 # 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 -0.817524 -0.770846 1.492666 2 6 0 -1.491020 -1.420069 0.320746 3 6 0 -1.491180 1.420196 0.319875 4 6 0 -0.817596 0.771770 1.492185 5 1 0 -1.303179 -1.135745 2.421863 6 1 0 0.230505 -1.142926 1.535904 7 1 0 -1.303259 1.137204 2.421167 8 1 0 0.230404 1.143973 1.535166 9 6 0 -2.087681 -0.731107 -0.664346 10 1 0 -2.585515 -1.223787 -1.495857 11 6 0 -2.087765 0.730562 -0.664792 12 1 0 -2.585660 1.222675 -1.496603 13 1 0 -1.463653 2.508994 0.324891 14 1 0 -1.463359 -2.508860 0.326423 15 6 0 0.947586 0.672205 -1.219862 16 1 0 0.460318 1.449684 -1.766498 17 6 0 0.947524 -0.672372 -1.219846 18 1 0 0.460172 -1.449817 -1.766457 19 8 0 1.793808 1.165699 -0.210154 20 8 0 1.793720 -1.165921 -0.210149 21 6 0 2.421744 -0.000133 0.397854 22 1 0 3.486940 -0.000175 0.129872 23 1 0 2.193542 -0.000124 1.470590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499494 0.000000 3 C 2.574863 2.840266 0.000000 4 C 1.542617 2.574865 1.499494 0.000000 5 H 1.110144 2.128572 3.314595 2.176857 0.000000 6 H 1.112958 2.125339 3.318511 2.183228 1.771203 7 H 2.176858 3.314615 2.128574 1.110143 2.272950 8 H 2.183230 3.318498 2.125344 1.112963 2.887078 9 C 2.503512 1.342042 2.439797 2.919312 3.209963 10 H 3.501745 2.129904 3.388967 4.004520 4.123187 11 C 2.919309 2.439796 1.342043 2.503514 3.691358 12 H 4.004518 3.388966 2.129905 3.501746 4.749872 13 H 3.540979 3.929160 1.089157 2.190414 4.207988 14 H 2.190415 1.089157 3.929160 3.540981 2.510373 15 C 3.543419 3.563409 2.979574 3.237434 4.647234 16 H 4.145574 4.049666 2.856951 3.565340 5.228455 17 C 3.237717 2.979761 3.563265 3.543488 4.306092 18 H 3.565864 2.857350 4.049387 4.145707 4.555225 19 O 3.669994 4.214041 3.337191 3.142064 4.670705 20 O 3.142333 3.337058 4.214202 3.670362 4.064379 21 C 3.505064 4.163159 4.163459 3.505242 4.388767 22 H 4.580344 5.180021 5.180274 4.580483 5.430284 23 H 3.108218 4.112710 4.113226 3.108575 3.797580 6 7 8 9 10 6 H 0.000000 7 H 2.887059 0.000000 8 H 2.286898 1.771204 0.000000 9 C 3.222526 3.691381 3.705036 0.000000 10 H 4.138608 4.749899 4.766843 1.087191 0.000000 11 C 3.705050 3.209977 3.222520 1.461670 2.181262 12 H 4.766860 4.123200 4.138604 2.181261 2.446462 13 H 4.203955 2.510360 2.489554 3.444743 4.302017 14 H 2.489537 4.208012 4.203936 2.128804 2.496268 15 C 3.376855 4.305766 2.885671 3.389797 4.019174 16 H 4.204795 4.554601 3.323749 3.530281 4.061747 17 C 2.886122 4.647318 3.376901 3.086178 3.586447 18 H 3.324533 5.228629 4.204908 2.867533 3.066027 19 O 3.289739 4.064047 2.343255 4.343974 5.151809 20 O 2.343687 4.671133 3.290241 3.932000 4.564437 21 C 2.720784 4.388961 2.721108 4.690150 5.491458 22 H 3.726550 5.430439 3.726788 5.678154 6.404289 23 H 2.272394 3.797990 2.273111 4.839540 5.756434 11 12 13 14 15 11 C 0.000000 12 H 1.087191 0.000000 13 H 2.128804 2.496268 0.000000 14 H 3.444742 4.302016 5.017854 0.000000 15 C 3.086238 3.586562 3.402077 4.280517 0.000000 16 H 2.867685 3.066327 3.032773 4.873492 1.068043 17 C 3.389585 4.018854 4.280312 3.402351 1.344576 18 H 3.529830 4.061050 4.873091 3.033429 2.244842 19 O 3.932257 4.564859 3.563953 4.939578 1.406819 20 O 4.343878 5.151633 4.939812 3.563700 2.261453 21 C 4.690289 5.491660 4.625727 4.625240 2.289583 22 H 5.678275 6.404471 5.553587 5.553160 2.953336 23 H 4.839767 5.756756 4.580761 4.579934 3.040224 16 17 18 19 20 16 H 0.000000 17 C 2.244843 0.000000 18 H 2.899501 1.068043 0.000000 19 O 2.069070 2.261455 3.322888 0.000000 20 O 3.322887 1.406815 2.069068 2.331620 0.000000 21 C 3.260918 2.289582 3.260919 1.457101 1.457101 22 H 3.854705 2.953340 3.854718 2.083645 2.083644 23 H 3.947752 3.040218 3.947740 2.084185 2.084184 21 22 23 21 C 0.000000 22 H 1.098388 0.000000 23 H 1.096740 1.862902 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): 1.7638262 0.9306369 0.8920609 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 372.1588597263 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.543612186005E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-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 -0.001466429 -0.000007125 0.000529633 2 6 -0.002232008 -0.000018246 0.000974918 3 6 -0.002232904 0.000018688 0.000975630 4 6 -0.001466775 0.000007182 0.000529914 5 1 -0.000036773 -0.000003660 0.000073260 6 1 -0.000124001 0.000014898 -0.000049857 7 1 -0.000036795 0.000003641 0.000073302 8 1 -0.000124045 -0.000014916 -0.000049841 9 6 -0.001113635 -0.000012345 0.000358365 10 1 -0.000072662 0.000000944 0.000017425 11 6 -0.001114143 0.000012685 0.000358780 12 1 -0.000072744 -0.000000910 0.000017487 13 1 -0.000280441 -0.000012524 0.000135832 14 1 -0.000280310 0.000012565 0.000135717 15 6 0.002097499 -0.000001408 -0.000960338 16 1 0.000180426 -0.000000569 -0.000086289 17 6 0.002097246 0.000000947 -0.000959992 18 1 0.000180413 0.000000520 -0.000086249 19 8 0.002474088 0.000004182 -0.001042284 20 8 0.002472612 -0.000004484 -0.001040671 21 6 0.001073773 -0.000000065 0.000014302 22 1 0.000102595 -0.000000054 0.000120016 23 1 -0.000024988 0.000000056 -0.000039059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474088 RMS 0.000816803 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412625 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.44164 # 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 -0.826132 -0.770846 1.495663 2 6 0 -1.503695 -1.420152 0.326200 3 6 0 -1.503860 1.420281 0.325333 4 6 0 -0.826205 0.771770 1.495184 5 1 0 -1.306574 -1.136144 2.427277 6 1 0 0.222566 -1.142091 1.532838 7 1 0 -1.306654 1.137603 2.426583 8 1 0 0.222464 1.143136 1.532100 9 6 0 -2.094531 -0.731121 -0.662226 10 1 0 -2.591116 -1.223750 -1.494536 11 6 0 -2.094619 0.730578 -0.662670 12 1 0 -2.591268 1.222640 -1.495277 13 1 0 -1.482185 2.509176 0.333744 14 1 0 -1.481882 -2.509039 0.335269 15 6 0 0.959640 0.672189 -1.225208 16 1 0 0.472462 1.449606 -1.772032 17 6 0 0.959577 -0.672359 -1.225190 18 1 0 0.472315 -1.449743 -1.771988 19 8 0 1.804729 1.165745 -0.214719 20 8 0 1.804636 -1.165969 -0.214707 21 6 0 2.428159 -0.000134 0.397858 22 1 0 3.495271 -0.000179 0.137797 23 1 0 2.191909 -0.000120 1.468905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499445 0.000000 3 C 2.574883 2.840433 0.000000 4 C 1.542615 2.574886 1.499445 0.000000 5 H 1.110033 2.129329 3.315479 2.177083 0.000000 6 H 1.113091 2.124446 3.317283 2.182705 1.771532 7 H 2.177083 3.315501 2.129331 1.110032 2.273747 8 H 2.182706 3.317268 2.124450 1.113096 2.886939 9 C 2.503378 1.341952 2.439815 2.919204 3.214024 10 H 3.501654 2.129821 3.388945 4.004427 4.127753 11 C 2.919201 2.439814 1.341953 2.503379 3.695057 12 H 4.004424 3.388944 2.129821 3.501655 4.754023 13 H 3.541046 3.929394 1.089144 2.190396 4.207384 14 H 2.190397 1.089144 3.929394 3.541048 2.508400 15 C 3.560122 3.585077 3.005437 3.255716 4.663308 16 H 4.158676 4.067344 2.881952 3.580600 5.242640 17 C 3.255994 3.005614 3.584938 3.560190 4.323315 18 H 3.581118 2.882340 4.067070 4.158808 4.571282 19 O 3.687440 4.233807 3.362024 3.162404 4.686048 20 O 3.162661 3.361880 4.233966 3.687801 4.081739 21 C 3.519884 4.181037 4.181341 3.520063 4.399693 22 H 4.594807 5.200142 5.200402 4.594949 5.439655 23 H 3.115013 4.120650 4.121166 3.115368 3.801107 6 7 8 9 10 6 H 0.000000 7 H 2.886919 0.000000 8 H 2.285227 1.771534 0.000000 9 C 3.218096 3.695081 3.700861 0.000000 10 H 4.133820 4.754051 4.762238 1.087207 0.000000 11 C 3.700877 3.214039 3.218089 1.461699 2.181263 12 H 4.762257 4.127766 4.133814 2.181262 2.446390 13 H 4.204254 2.508386 2.491576 3.444772 4.301985 14 H 2.491558 4.207410 4.204234 2.128692 2.496108 15 C 3.382559 4.322994 2.892744 3.407960 4.034228 16 H 4.207316 4.570665 3.327719 3.546364 4.075457 17 C 2.893190 4.663391 3.382603 3.106116 3.603332 18 H 3.328498 5.242813 4.207427 2.887332 3.084261 19 O 3.298984 4.081418 2.357000 4.359197 5.164405 20 O 2.357419 4.686467 3.299479 3.948781 4.578639 21 C 2.730730 4.399887 2.731055 4.702430 5.501956 22 H 3.736402 5.439814 3.736645 5.693874 6.419170 23 H 2.277388 3.801514 2.278101 4.842484 5.758176 11 12 13 14 15 11 C 0.000000 12 H 1.087207 0.000000 13 H 2.128692 2.496109 0.000000 14 H 3.444772 4.301984 5.018216 0.000000 15 C 3.106181 3.603454 3.430359 4.303061 0.000000 16 H 2.887489 3.084566 3.062291 4.891938 1.068053 17 C 3.407752 4.033914 4.302864 3.430619 1.344548 18 H 3.545918 4.074768 4.891546 3.062928 2.244783 19 O 3.949044 4.579067 3.592969 4.960679 1.406720 20 O 4.359099 5.164231 4.960915 3.592702 2.261405 21 C 4.702572 5.502162 4.646670 4.646176 2.289740 22 H 5.693999 6.419359 5.577663 5.577224 2.956228 23 H 4.842712 5.758498 4.591746 4.590920 3.037883 16 17 18 19 20 16 H 0.000000 17 C 2.244783 0.000000 18 H 2.899349 1.068054 0.000000 19 O 2.068995 2.261407 3.322829 0.000000 20 O 3.322827 1.406717 2.068993 2.331713 0.000000 21 C 3.261122 2.289739 3.261123 1.457116 1.457116 22 H 3.858328 2.956231 3.858339 2.083645 2.083644 23 H 3.944855 3.037877 3.944844 2.084163 2.084162 21 22 23 21 C 0.000000 22 H 1.098344 0.000000 23 H 1.096794 1.862955 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): 1.7615089 0.9220523 0.8847276 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 371.6126609643 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000452 0.000000 0.000234 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) = -0.548383982558E-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=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-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 -0.001331343 -0.000005543 0.000453301 2 6 -0.001915373 -0.000011633 0.000796025 3 6 -0.001916111 0.000011984 0.000796648 4 6 -0.001331496 0.000005575 0.000453473 5 1 -0.000046286 -0.000002939 0.000059559 6 1 -0.000112890 0.000011946 -0.000033161 7 1 -0.000046268 0.000002931 0.000059591 8 1 -0.000112914 -0.000011973 -0.000033175 9 6 -0.001103608 -0.000008105 0.000351841 10 1 -0.000078259 0.000000737 0.000020728 11 6 -0.001104054 0.000008427 0.000352211 12 1 -0.000078334 -0.000000704 0.000020785 13 1 -0.000229872 -0.000009675 0.000106600 14 1 -0.000229760 0.000009704 0.000106496 15 6 0.001833983 -0.000000794 -0.000782263 16 1 0.000157043 -0.000000422 -0.000069900 17 6 0.001833746 0.000000388 -0.000781935 18 1 0.000157020 0.000000378 -0.000069853 19 8 0.002278191 0.000004584 -0.000930864 20 8 0.002277044 -0.000004839 -0.000929556 21 6 0.001020023 -0.000000034 -0.000010818 22 1 0.000093663 -0.000000043 0.000102944 23 1 -0.000014146 0.000000050 -0.000038678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278191 RMS 0.000728380 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176778 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.69930 # 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 -0.834905 -0.770847 1.498530 2 6 0 -1.515975 -1.420208 0.331192 3 6 0 -1.516144 1.420340 0.330329 4 6 0 -0.834978 0.771771 1.498051 5 1 0 -1.310906 -1.136488 2.432179 6 1 0 0.214353 -1.141314 1.530520 7 1 0 -1.310984 1.137946 2.431488 8 1 0 0.214250 1.142356 1.529779 9 6 0 -2.102140 -0.731131 -0.659875 10 1 0 -2.597806 -1.223716 -1.492779 11 6 0 -2.102230 0.730590 -0.660317 12 1 0 -2.597963 1.222609 -1.493516 13 1 0 -1.499317 2.509283 0.341534 14 1 0 -1.499006 -2.509142 0.343052 15 6 0 0.971527 0.672176 -1.230092 16 1 0 0.484365 1.449536 -1.777033 17 6 0 0.971462 -0.672349 -1.230072 18 1 0 0.484216 -1.449676 -1.776985 19 8 0 1.816036 1.165795 -0.219288 20 8 0 1.815937 -1.166021 -0.219270 21 6 0 2.435041 -0.000134 0.397695 22 1 0 3.503953 -0.000182 0.145343 23 1 0 2.190976 -0.000117 1.467041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499401 0.000000 3 C 2.574894 2.840548 0.000000 4 C 1.542618 2.574896 1.499401 0.000000 5 H 1.109943 2.129953 3.316212 2.177281 0.000000 6 H 1.113199 2.123725 3.316195 2.182211 1.771844 7 H 2.177282 3.316236 2.129955 1.109942 2.274434 8 H 2.182212 3.316177 2.123728 1.113203 2.886790 9 C 2.503233 1.341875 2.439820 2.919085 3.217323 10 H 3.501548 2.129750 3.388915 4.004322 4.131467 11 C 2.919083 2.439819 1.341876 2.503233 3.698068 12 H 4.004320 3.388914 2.129751 3.501549 4.757409 13 H 3.541092 3.929540 1.089131 2.190394 4.206892 14 H 2.190395 1.089131 3.929540 3.541094 2.506794 15 C 3.576435 3.606015 3.030374 3.273552 4.678995 16 H 4.171316 4.084287 2.905832 3.595303 5.256233 17 C 3.273825 3.030541 3.605881 3.576502 4.340128 18 H 3.595815 2.906207 4.084018 4.171446 4.586678 19 O 3.705262 4.253556 3.386783 3.183141 4.701974 20 O 3.183388 3.386629 4.253714 3.705615 4.099781 21 C 3.535305 4.198995 4.199303 3.535484 4.411638 22 H 4.609851 5.220220 5.220487 4.609995 5.450108 23 H 3.122654 4.128958 4.129473 3.123006 3.806049 6 7 8 9 10 6 H 0.000000 7 H 2.886767 0.000000 8 H 2.283670 1.771846 0.000000 9 C 3.214377 3.698095 3.697324 0.000000 10 H 4.129814 4.757440 4.758342 1.087223 0.000000 11 C 3.697344 3.217339 3.214367 1.461721 2.181261 12 H 4.758366 4.131482 4.129806 2.181260 2.446325 13 H 4.204427 2.506779 2.493337 3.444778 4.301937 14 H 2.493318 4.206920 4.204404 2.128605 2.495989 15 C 3.388663 4.339812 2.900246 3.426638 4.050130 16 H 4.210144 4.586068 3.332015 3.562774 4.089848 17 C 2.900691 4.679076 3.388702 3.126597 3.621146 18 H 3.332792 5.256404 4.210250 2.907487 3.103336 19 O 3.309074 4.099469 2.371815 4.375449 5.178180 20 O 2.372224 4.702384 3.309559 3.966685 4.594158 21 C 2.741722 4.411830 2.742045 4.715805 5.513673 22 H 3.747314 5.450268 3.747560 5.710599 6.435211 23 H 2.283286 3.806451 2.283993 4.846545 5.761090 11 12 13 14 15 11 C 0.000000 12 H 1.087223 0.000000 13 H 2.128605 2.495989 0.000000 14 H 3.444778 4.301936 5.018425 0.000000 15 C 3.126666 3.621275 3.456883 4.324246 0.000000 16 H 2.907647 3.103647 3.089722 4.909140 1.068064 17 C 3.426433 4.049823 4.324058 3.457129 1.344525 18 H 3.562333 4.089168 4.908756 3.090339 2.244732 19 O 3.966954 4.594592 3.620918 4.981054 1.406620 20 O 4.375350 5.178008 4.981292 3.620639 2.261362 21 C 4.715949 5.513883 4.666851 4.666351 2.289882 22 H 5.710728 6.435407 5.600770 5.600318 2.959234 23 H 4.846772 5.761414 4.602403 4.601578 3.035384 16 17 18 19 20 16 H 0.000000 17 C 2.244733 0.000000 18 H 2.899212 1.068064 0.000000 19 O 2.068919 2.261363 3.322778 0.000000 20 O 3.322777 1.406616 2.068917 2.331816 0.000000 21 C 3.261306 2.289882 3.261307 1.457129 1.457130 22 H 3.862011 2.959237 3.862019 2.083632 2.083631 23 H 3.941831 3.035379 3.941821 2.084139 2.084138 21 22 23 21 C 0.000000 22 H 1.098296 0.000000 23 H 1.096845 1.863007 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): 1.7595585 0.9134486 0.8772683 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 371.0654766358 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000466 0.000000 0.000231 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) = -0.552611929731E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.19D-02 Max=1.20D-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=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196176 -0.000004217 0.000378963 2 6 -0.001643338 -0.000007884 0.000644495 3 6 -0.001643952 0.000008164 0.000645045 4 6 -0.001196171 0.000004226 0.000379046 5 1 -0.000051086 -0.000002281 0.000047913 6 1 -0.000101612 0.000009401 -0.000021402 7 1 -0.000051034 0.000002283 0.000047937 8 1 -0.000101620 -0.000009437 -0.000021442 9 6 -0.001082813 -0.000004723 0.000338903 10 1 -0.000082139 0.000000566 0.000022961 11 6 -0.001083207 0.000005025 0.000339238 12 1 -0.000082208 -0.000000534 0.000023014 13 1 -0.000187918 -0.000006942 0.000082672 14 1 -0.000187821 0.000006963 0.000082581 15 6 0.001600606 -0.000000324 -0.000629004 16 1 0.000136121 -0.000000294 -0.000055563 17 6 0.001600398 -0.000000033 -0.000628702 18 1 0.000136097 0.000000255 -0.000055516 19 8 0.002082786 0.000004134 -0.000818616 20 8 0.002081897 -0.000004348 -0.000817546 21 6 0.000970247 -0.000000011 -0.000033641 22 1 0.000085979 -0.000000030 0.000085819 23 1 -0.000003037 0.000000041 -0.000037158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082786 RMS 0.000648486 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 = 0.002980244 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95697 # 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 -0.843757 -0.770849 1.501201 2 6 0 -1.527886 -1.420248 0.335723 3 6 0 -1.528060 1.420381 0.334864 4 6 0 -0.843830 0.771773 1.500723 5 1 0 -1.315982 -1.136775 2.436572 6 1 0 0.205968 -1.140598 1.528773 7 1 0 -1.316054 1.138235 2.435884 8 1 0 0.205866 1.141638 1.528028 9 6 0 -2.110512 -0.731137 -0.657317 10 1 0 -2.605618 -1.223685 -1.490597 11 6 0 -2.110605 0.730599 -0.657757 12 1 0 -2.605781 1.222581 -1.491329 13 1 0 -1.515148 2.509341 0.348312 14 1 0 -1.514828 -2.509198 0.349822 15 6 0 0.983230 0.672166 -1.234490 16 1 0 0.495986 1.449474 -1.781453 17 6 0 0.983164 -0.672341 -1.234467 18 1 0 0.495835 -1.449618 -1.781401 19 8 0 1.827667 1.165846 -0.223794 20 8 0 1.827564 -1.166073 -0.223770 21 6 0 2.442436 -0.000134 0.397341 22 1 0 3.513000 -0.000185 0.152313 23 1 0 2.190961 -0.000113 1.465019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499364 0.000000 3 C 2.574899 2.840629 0.000000 4 C 1.542623 2.574901 1.499364 0.000000 5 H 1.109873 2.130453 3.316806 2.177452 0.000000 6 H 1.113282 2.123164 3.315251 2.181749 1.772131 7 H 2.177452 3.316833 2.130455 1.109872 2.275010 8 H 2.181750 3.315229 2.123167 1.113287 2.886631 9 C 2.503087 1.341810 2.439817 2.918966 3.219933 10 H 3.501438 2.129691 3.388883 4.004216 4.134412 11 C 2.918964 2.439816 1.341810 2.503088 3.700457 12 H 4.004214 3.388882 2.129692 3.501439 4.760099 13 H 3.541125 3.929630 1.089119 2.190402 4.206502 14 H 2.190403 1.089120 3.929630 3.541127 2.505516 15 C 3.592239 3.626220 3.054386 3.290814 4.694182 16 H 4.183368 4.100463 2.928550 3.609303 5.269122 17 C 3.291083 3.054543 3.626091 3.592303 4.356409 18 H 3.609808 2.928912 4.100198 4.183494 4.601288 19 O 3.723292 4.273252 3.411421 3.204084 4.718278 20 O 3.204322 3.411258 4.273409 3.723636 4.118271 21 C 3.551277 4.217105 4.217417 3.551455 4.424491 22 H 4.625446 5.240301 5.240574 4.625591 5.461570 23 H 3.131271 4.137864 4.138378 3.131620 3.812423 6 7 8 9 10 6 H 0.000000 7 H 2.886604 0.000000 8 H 2.282236 1.772133 0.000000 9 C 3.211344 3.700487 3.694404 0.000000 10 H 4.126562 4.760135 4.755133 1.087239 0.000000 11 C 3.694429 3.219952 3.211331 1.461736 2.181258 12 H 4.755162 4.134429 4.126551 2.181257 2.446267 13 H 4.204496 2.505499 2.494841 3.444771 4.301883 14 H 2.494820 4.206534 4.204468 2.128537 2.495898 15 C 3.394978 4.356096 2.907955 3.445813 4.066900 16 H 4.213097 4.600684 3.336405 3.579466 4.104915 17 C 2.908401 4.694259 3.395010 3.147600 3.639909 18 H 3.337180 5.269290 4.213194 2.927939 3.123240 19 O 3.319802 4.117965 2.387405 4.392692 5.193137 20 O 2.387808 4.718678 3.320275 3.985671 4.610995 21 C 2.753649 4.424679 2.753967 4.730328 5.526684 22 H 3.759208 5.461727 3.759452 5.728322 6.452409 23 H 2.290190 3.812817 2.290888 4.851945 5.765411 11 12 13 14 15 11 C 0.000000 12 H 1.087239 0.000000 13 H 2.128537 2.495899 0.000000 14 H 3.444771 4.301882 5.018539 0.000000 15 C 3.147674 3.640045 3.481718 4.344124 0.000000 16 H 2.928104 3.123558 3.115104 4.925118 1.068074 17 C 3.445612 4.066600 4.343944 3.481950 1.344508 18 H 3.579030 4.104244 4.924742 3.115700 2.244690 19 O 3.985945 4.611435 3.647834 5.000726 1.406521 20 O 4.392594 5.192969 5.000966 3.647543 2.261322 21 C 4.730474 5.526898 4.686399 4.685893 2.290009 22 H 5.728454 6.452612 5.623024 5.622562 2.962265 23 H 4.852173 5.765736 4.612986 4.612162 3.032807 16 17 18 19 20 16 H 0.000000 17 C 2.244691 0.000000 18 H 2.899092 1.068075 0.000000 19 O 2.068846 2.261323 3.322736 0.000000 20 O 3.322734 1.406518 2.068844 2.331919 0.000000 21 C 3.261468 2.290008 3.261469 1.457141 1.457141 22 H 3.865661 2.962267 3.865668 2.083610 2.083609 23 H 3.938759 3.032802 3.938751 2.084114 2.084113 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096893 1.863057 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): 1.7579944 0.9048519 0.8697041 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 370.5190456022 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556356532057E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.19D-02 Max=1.20D-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=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-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 -0.001063464 -0.000003185 0.000307589 2 6 -0.001412238 -0.000005821 0.000517669 3 6 -0.001412745 0.000006043 0.000518156 4 6 -0.001063333 0.000003172 0.000307599 5 1 -0.000051945 -0.000001710 0.000038023 6 1 -0.000090514 0.000007283 -0.000013935 7 1 -0.000051867 0.000001719 0.000038040 8 1 -0.000090508 -0.000007326 -0.000013995 9 6 -0.001051767 -0.000002229 0.000320992 10 1 -0.000084320 0.000000431 0.000024277 11 6 -0.001052126 0.000002511 0.000321302 12 1 -0.000084386 -0.000000399 0.000024328 13 1 -0.000153766 -0.000004641 0.000063467 14 1 -0.000153681 0.000004655 0.000063387 15 6 0.001394002 0.000000038 -0.000497212 16 1 0.000117478 -0.000000192 -0.000043087 17 6 0.001393827 -0.000000352 -0.000496941 18 1 0.000117455 0.000000156 -0.000043043 19 8 0.001891607 0.000003298 -0.000708973 20 8 0.001890931 -0.000003473 -0.000708096 21 6 0.000923942 0.000000007 -0.000054048 22 1 0.000079575 -0.000000022 0.000069107 23 1 0.000007843 0.000000035 -0.000034608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891607 RMS 0.000576488 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002808958 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21463 # 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 -0.852598 -0.770853 1.503609 2 6 0 -1.539472 -1.420277 0.339802 3 6 0 -1.539650 1.420413 0.338947 4 6 0 -0.852669 0.771776 1.503130 5 1 0 -1.321575 -1.137010 2.440460 6 1 0 0.197517 -1.139946 1.527382 7 1 0 -1.321638 1.138472 2.439774 8 1 0 0.197417 1.140981 1.526630 9 6 0 -2.119639 -0.731141 -0.654582 10 1 0 -2.614567 -1.223658 -1.488007 11 6 0 -2.119735 0.730605 -0.655019 12 1 0 -2.614737 1.222557 -1.488733 13 1 0 -1.529820 2.509372 0.354152 14 1 0 -1.529492 -2.509226 0.355654 15 6 0 0.994728 0.672158 -1.238374 16 1 0 0.507284 1.449420 -1.785245 17 6 0 0.994660 -0.672336 -1.238349 18 1 0 0.507131 -1.449568 -1.785189 19 8 0 1.839562 1.165895 -0.228169 20 8 0 1.839455 -1.166122 -0.228140 21 6 0 2.450392 -0.000134 0.396775 22 1 0 3.522430 -0.000187 0.158508 23 1 0 2.192085 -0.000110 1.462863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499331 0.000000 3 C 2.574902 2.840690 0.000000 4 C 1.542629 2.574904 1.499331 0.000000 5 H 1.109820 2.130841 3.317277 2.177596 0.000000 6 H 1.113345 2.122749 3.314448 2.181321 1.772388 7 H 2.177596 3.317308 2.130844 1.109819 2.275482 8 H 2.181323 3.314421 2.122752 1.113349 2.886463 9 C 2.502949 1.341753 2.439810 2.918852 3.221943 10 H 3.501332 2.129641 3.388852 4.004115 4.136688 11 C 2.918850 2.439809 1.341753 2.502950 3.702301 12 H 4.004114 3.388851 2.129642 3.501333 4.762183 13 H 3.541151 3.929687 1.089109 2.190416 4.206204 14 H 2.190417 1.089110 3.929687 3.541153 2.504520 15 C 3.607404 3.645696 3.077483 3.307362 4.708733 16 H 4.194693 4.115848 2.950080 3.622443 5.281187 17 C 3.307628 3.077630 3.645571 3.607464 4.372014 18 H 3.622942 2.950429 4.115587 4.194815 4.614972 19 O 3.741359 4.292872 3.435910 3.225033 4.734738 20 O 3.225266 3.435739 4.293029 3.741695 4.136953 21 C 3.567749 4.235454 4.235768 3.567924 4.438116 22 H 4.641562 5.260455 5.260734 4.641706 5.473944 23 H 3.140987 4.147609 4.148122 3.141331 3.820216 6 7 8 9 10 6 H 0.000000 7 H 2.886430 0.000000 8 H 2.280927 1.772391 0.000000 9 C 3.208941 3.702337 3.692055 0.000000 10 H 4.124002 4.762225 4.752557 1.087255 0.000000 11 C 3.692085 3.221965 3.208924 1.461746 2.181254 12 H 4.752594 4.136707 4.123988 2.181254 2.446215 13 H 4.204484 2.504502 2.496106 3.444757 4.301829 14 H 2.496083 4.206240 4.204451 2.128482 2.495828 15 C 3.401276 4.371702 2.915603 3.465450 4.084537 16 H 4.215955 4.614373 3.340609 3.596383 4.120637 17 C 2.916053 4.708806 3.401297 3.169085 3.659618 18 H 3.341386 5.281350 4.216042 2.948615 3.143938 19 O 3.330942 4.136649 2.403451 4.410878 5.209263 20 O 2.403852 4.735127 3.331400 4.005682 4.629134 21 C 2.766386 4.438297 2.766697 4.746041 5.541048 22 H 3.771991 5.474096 3.772232 5.747030 6.470751 23 H 2.298193 3.820599 2.298881 4.858903 5.771360 11 12 13 14 15 11 C 0.000000 12 H 1.087255 0.000000 13 H 2.128482 2.495829 0.000000 14 H 3.444757 4.301828 5.018598 0.000000 15 C 3.169164 3.659761 3.504973 4.362776 0.000000 16 H 2.948786 3.144264 3.138520 4.939918 1.068086 17 C 3.465253 4.084245 4.362605 3.505190 1.344494 18 H 3.595951 4.119975 4.939550 3.139095 2.244656 19 O 4.005960 4.629580 3.673795 5.019750 1.406426 20 O 4.410781 5.209098 5.019993 3.673492 2.261285 21 C 4.746189 5.541267 4.705478 4.704967 2.290119 22 H 5.747166 6.470960 5.644590 5.644117 2.965233 23 H 4.859132 5.771687 4.623777 4.622955 3.030229 16 17 18 19 20 16 H 0.000000 17 C 2.244656 0.000000 18 H 2.898988 1.068086 0.000000 19 O 2.068778 2.261286 3.322699 0.000000 20 O 3.322698 1.406423 2.068776 2.332016 0.000000 21 C 3.261608 2.290118 3.261608 1.457151 1.457151 22 H 3.869192 2.965235 3.869198 2.083581 2.083580 23 H 3.935721 3.030224 3.935714 2.084089 2.084087 21 22 23 21 C 0.000000 22 H 1.098197 0.000000 23 H 1.096935 1.863105 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): 1.7568382 0.8962880 0.8620568 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 369.9752290542 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000478 0.000000 0.000212 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) = -0.559672196927E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.19D-02 Max=1.20D-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=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-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 -0.000935492 -0.000002441 0.000240083 2 6 -0.001217661 -0.000004623 0.000412576 3 6 -0.001218088 0.000004800 0.000413014 4 6 -0.000935261 0.000002408 0.000240030 5 1 -0.000049702 -0.000001221 0.000029640 6 1 -0.000079846 0.000005580 -0.000010012 7 1 -0.000049603 0.000001237 0.000029652 8 1 -0.000079830 -0.000005630 -0.000010088 9 6 -0.001011831 -0.000000577 0.000299602 10 1 -0.000084931 0.000000334 0.000024851 11 6 -0.001012162 0.000000840 0.000299890 12 1 -0.000084994 -0.000000303 0.000024900 13 1 -0.000126433 -0.000002898 0.000048329 14 1 -0.000126358 0.000002908 0.000048256 15 6 0.001211121 0.000000326 -0.000383938 16 1 0.000100915 -0.000000118 -0.000032268 17 6 0.001210980 -0.000000603 -0.000383698 18 1 0.000100895 0.000000087 -0.000032227 19 8 0.001707932 0.000002397 -0.000604731 20 8 0.001707426 -0.000002538 -0.000604009 21 6 0.000880505 0.000000022 -0.000071873 22 1 0.000074367 -0.000000015 0.000053244 23 1 0.000018052 0.000000030 -0.000031222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707932 RMS 0.000511827 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002626980 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47230 # 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 -0.861334 -0.770856 1.505680 2 6 0 -1.550786 -1.420301 0.343445 3 6 0 -1.550968 1.420438 0.342595 4 6 0 -0.861403 0.771779 1.505201 5 1 0 -1.327436 -1.137198 2.443850 6 1 0 0.189107 -1.139356 1.526105 7 1 0 -1.327487 1.138662 2.443167 8 1 0 0.189011 1.140384 1.525343 9 6 0 -2.129503 -0.731143 -0.651702 10 1 0 -2.624650 -1.223633 -1.485034 11 6 0 -2.129603 0.730609 -0.652136 12 1 0 -2.624827 1.222536 -1.485754 13 1 0 -1.543511 2.509388 0.359145 14 1 0 -1.543174 -2.509240 0.360639 15 6 0 1.005995 0.672152 -1.241710 16 1 0 0.518210 1.449374 -1.788357 17 6 0 1.005926 -0.672332 -1.241683 18 1 0 0.518055 -1.449525 -1.788297 19 8 0 1.851664 1.165938 -0.232351 20 8 0 1.851553 -1.166166 -0.232317 21 6 0 2.458957 -0.000134 0.395972 22 1 0 3.532270 -0.000189 0.163742 23 1 0 2.194556 -0.000107 1.460602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499304 0.000000 3 C 2.574905 2.840739 0.000000 4 C 1.542636 2.574906 1.499304 0.000000 5 H 1.109784 2.131134 3.317641 2.177715 0.000000 6 H 1.113389 2.122461 3.313775 2.180927 1.772614 7 H 2.177714 3.317678 2.131137 1.109783 2.275860 8 H 2.180929 3.313742 2.122463 1.113393 2.886286 9 C 2.502824 1.341704 2.439801 2.918747 3.223451 10 H 3.501236 2.129600 3.388824 4.004025 4.138401 11 C 2.918745 2.439801 1.341705 2.502824 3.703688 12 H 4.004023 3.388823 2.129600 3.501237 4.763754 13 H 3.541174 3.929727 1.089101 2.190434 4.205980 14 H 2.190435 1.089102 3.929728 3.541176 2.503760 15 C 3.621787 3.664452 3.099679 3.323044 4.722499 16 H 4.205146 4.130420 2.970403 3.634556 5.292291 17 C 3.323307 3.099817 3.664332 3.621843 4.386779 18 H 3.635051 2.970738 4.130163 4.205262 4.627576 19 O 3.759293 4.312405 3.460236 3.245794 4.751122 20 O 3.246022 3.460058 4.312562 3.759619 4.155560 21 C 3.584662 4.254137 4.254454 3.584834 4.452358 22 H 4.658164 5.280765 5.281049 4.658306 5.487115 23 H 3.151913 4.158435 4.158946 3.152250 3.829384 6 7 8 9 10 6 H 0.000000 7 H 2.886247 0.000000 8 H 2.279740 1.772617 0.000000 9 C 3.207091 3.703730 3.690209 0.000000 10 H 4.122049 4.763804 4.750540 1.087271 0.000000 11 C 3.690246 3.223476 3.207070 1.461752 2.181250 12 H 4.750585 4.138423 4.122031 2.181250 2.446170 13 H 4.204413 2.503738 2.497163 3.444741 4.301779 14 H 2.497137 4.206024 4.204374 2.128438 2.495773 15 C 3.407296 4.386466 2.922889 3.485497 4.103022 16 H 4.218471 4.626980 3.344317 3.613451 4.136973 17 C 2.923347 4.722567 3.407304 3.190995 3.680248 18 H 3.345097 5.292450 4.218543 2.969425 3.165374 19 O 3.342251 4.155255 2.419619 4.429950 5.226533 20 O 2.420020 4.751499 3.342691 4.026653 4.648547 21 C 2.779793 4.452530 2.780093 4.762979 5.556815 22 H 3.785562 5.487258 3.785795 5.766708 6.490219 23 H 2.307381 3.829754 2.308056 4.867620 5.779146 11 12 13 14 15 11 C 0.000000 12 H 1.087271 0.000000 13 H 2.128438 2.495773 0.000000 14 H 3.444741 4.301778 5.018629 0.000000 15 C 3.191079 3.680400 3.526776 4.380302 0.000000 16 H 2.969602 3.165708 3.160077 4.953597 1.068097 17 C 3.485305 4.102738 4.380139 3.526978 1.344484 18 H 3.613024 4.136321 4.953237 3.160631 2.244628 19 O 4.026936 4.648999 3.698910 5.038204 1.406338 20 O 4.429854 5.226374 5.038450 3.698597 2.261251 21 C 4.763129 5.557039 4.724279 4.723761 2.290212 22 H 5.766847 6.490435 5.665661 5.665178 2.968064 23 H 4.867849 5.779474 4.635074 4.634252 3.027721 16 17 18 19 20 16 H 0.000000 17 C 2.244629 0.000000 18 H 2.898899 1.068098 0.000000 19 O 2.068717 2.261252 3.322668 0.000000 20 O 3.322667 1.406335 2.068715 2.332104 0.000000 21 C 3.261728 2.290211 3.261728 1.457161 1.457161 22 H 3.872529 2.968066 3.872534 2.083550 2.083549 23 H 3.932793 3.027717 3.932786 2.084064 2.084063 21 22 23 21 C 0.000000 22 H 1.098149 0.000000 23 H 1.096970 1.863149 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): 1.7561147 0.8877824 0.8543484 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 369.4359986517 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000475 0.000000 0.000195 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) = -0.562607966843E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=1.19D-02 Max=1.20D-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=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814183 -0.000001953 0.000177214 2 6 -0.001054737 -0.000003773 0.000326129 3 6 -0.001055102 0.000003914 0.000326526 4 6 -0.000813874 0.000001904 0.000177115 5 1 -0.000045206 -0.000000814 0.000022545 6 1 -0.000069782 0.000004259 -0.000008841 7 1 -0.000045091 0.000000836 0.000022552 8 1 -0.000069759 -0.000004317 -0.000008931 9 6 -0.000964961 0.000000343 0.000276162 10 1 -0.000084188 0.000000277 0.000024869 11 6 -0.000965273 -0.000000098 0.000276435 12 1 -0.000084249 -0.000000249 0.000024918 13 1 -0.000104840 -0.000001702 0.000036574 14 1 -0.000104773 0.000001709 0.000036507 15 6 0.001049261 0.000000546 -0.000286616 16 1 0.000086226 -0.000000075 -0.000022898 17 6 0.001049152 -0.000000792 -0.000286405 18 1 0.000086209 0.000000047 -0.000022861 19 8 0.001534442 0.000001625 -0.000508005 20 8 0.001534072 -0.000001735 -0.000507408 21 6 0.000839263 0.000000032 -0.000086923 22 1 0.000070158 -0.000000010 0.000038611 23 1 0.000027234 0.000000026 -0.000027268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534442 RMS 0.000454007 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 = 0.002398356 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.72997 # 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 -0.869873 -0.770860 1.507343 2 6 0 -1.561884 -1.420321 0.346669 3 6 0 -1.562070 1.420460 0.345823 4 6 0 -0.869937 0.771782 1.506862 5 1 0 -1.333309 -1.137344 2.446747 6 1 0 0.180844 -1.138822 1.524690 7 1 0 -1.333344 1.138812 2.446067 8 1 0 0.180754 1.139843 1.523914 9 6 0 -2.140077 -0.731143 -0.648712 10 1 0 -2.635854 -1.223612 -1.481703 11 6 0 -2.140181 0.730612 -0.649143 12 1 0 -2.636039 1.222518 -1.482417 13 1 0 -1.556406 2.509398 0.363387 14 1 0 -1.556061 -2.509249 0.364873 15 6 0 1.016996 0.672147 -1.244459 16 1 0 0.528710 1.449335 -1.790730 17 6 0 1.016926 -0.672330 -1.244430 18 1 0 0.528553 -1.449490 -1.790665 19 8 0 1.863918 1.165974 -0.236284 20 8 0 1.863805 -1.166203 -0.236245 21 6 0 2.468174 -0.000133 0.394917 22 1 0 3.542544 -0.000190 0.167848 23 1 0 2.198557 -0.000103 1.458266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499281 0.000000 3 C 2.574907 2.840781 0.000000 4 C 1.542643 2.574909 1.499280 0.000000 5 H 1.109759 2.131350 3.317918 2.177811 0.000000 6 H 1.113419 2.122281 3.313216 2.180567 1.772809 7 H 2.177811 3.317961 2.131353 1.109758 2.276157 8 H 2.180569 3.313176 2.122282 1.113424 2.886103 9 C 2.502713 1.341662 2.439793 2.918654 3.224554 10 H 3.501152 2.129565 3.388801 4.003945 4.139660 11 C 2.918653 2.439792 1.341663 2.502713 3.704706 12 H 4.003944 3.388800 2.129566 3.501152 4.764912 13 H 3.541194 3.929759 1.089094 2.190453 4.205816 14 H 2.190453 1.089095 3.929759 3.541196 2.503186 15 C 3.635238 3.682490 3.120985 3.337695 4.735313 16 H 4.214568 4.144151 2.989490 3.645464 5.302286 17 C 3.337958 3.121113 3.682375 3.635288 4.400526 18 H 3.645955 2.989812 4.143899 4.214678 4.638926 19 O 3.776926 4.331845 3.484395 3.266177 4.767200 20 O 3.266403 3.484209 4.332003 3.777242 4.173825 21 C 3.601953 4.273246 4.273565 3.602120 4.467049 22 H 4.675211 5.301315 5.301604 4.675350 5.500949 23 H 3.164133 4.170562 4.171073 3.164464 3.839856 6 7 8 9 10 6 H 0.000000 7 H 2.886057 0.000000 8 H 2.278666 1.772812 0.000000 9 C 3.205707 3.704755 3.688788 0.000000 10 H 4.120603 4.764972 4.748993 1.087287 0.000000 11 C 3.688833 3.224584 3.205680 1.461756 2.181247 12 H 4.749047 4.139687 4.120581 2.181246 2.446130 13 H 4.204304 2.503162 2.498045 3.444724 4.301735 14 H 2.498016 4.205868 4.204257 2.128400 2.495728 15 C 3.412762 4.400211 2.929493 3.505888 4.122317 16 H 4.220377 4.638332 3.347196 3.630581 4.153867 17 C 2.929961 4.735375 3.412753 3.213255 3.701757 18 H 3.347983 5.302440 4.220432 2.990262 3.187468 19 O 3.353484 4.173516 2.435574 4.449847 5.244915 20 O 2.435980 4.767563 3.353904 4.048516 4.669196 21 C 2.793721 4.467209 2.794006 4.781163 5.574020 22 H 3.799807 5.501082 3.800030 5.787336 6.510790 23 H 2.317814 3.840210 2.318473 4.878271 5.788948 11 12 13 14 15 11 C 0.000000 12 H 1.087287 0.000000 13 H 2.128400 2.495728 0.000000 14 H 3.444724 4.301734 5.018647 0.000000 15 C 3.213344 3.701918 3.547260 4.396800 0.000000 16 H 2.990445 3.187811 3.179884 4.966214 1.068109 17 C 3.505700 4.122043 4.396647 3.547448 1.344477 18 H 3.630159 4.153226 4.965862 3.180416 2.244607 19 O 4.048802 4.669654 3.723306 5.056175 1.406257 20 O 4.449752 5.244763 5.056426 3.722982 2.261219 21 C 4.781316 5.574249 4.742993 4.742471 2.290291 22 H 5.787479 6.511013 5.686437 5.685945 2.970698 23 H 4.878501 5.789279 4.647161 4.646340 3.025348 16 17 18 19 20 16 H 0.000000 17 C 2.244607 0.000000 18 H 2.898825 1.068110 0.000000 19 O 2.068666 2.261220 3.322643 0.000000 20 O 3.322641 1.406255 2.068664 2.332178 0.000000 21 C 3.261830 2.290290 3.261830 1.457171 1.457171 22 H 3.875610 2.970699 3.875615 2.083518 2.083517 23 H 3.930043 3.025344 3.930037 2.084039 2.084039 21 22 23 21 C 0.000000 22 H 1.098104 0.000000 23 H 1.096998 1.863191 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): 1.7558510 0.8793612 0.8466016 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 368.9034582384 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000467 0.000000 0.000174 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) = -0.565208282918E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-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=1.19D-02 Max=1.21D-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=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-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 -0.000701030 -0.000001679 0.000119583 2 6 -0.000918472 -0.000002976 0.000255303 3 6 -0.000918791 0.000003089 0.000255666 4 6 -0.000700665 0.000001617 0.000119444 5 1 -0.000039249 -0.000000485 0.000016535 6 1 -0.000060447 0.000003276 -0.000009646 7 1 -0.000039123 0.000000509 0.000016537 8 1 -0.000060421 -0.000003336 -0.000009747 9 6 -0.000913429 0.000000675 0.000251977 10 1 -0.000082360 0.000000261 0.000024517 11 6 -0.000913722 -0.000000445 0.000252239 12 1 -0.000082415 -0.000000235 0.000024562 13 1 -0.000087899 -0.000000961 0.000027540 14 1 -0.000087841 0.000000963 0.000027477 15 6 0.000906061 0.000000722 -0.000203032 16 1 0.000073217 -0.000000068 -0.000014780 17 6 0.000906004 -0.000000939 -0.000202868 18 1 0.000073203 0.000000044 -0.000014746 19 8 0.001373151 0.000001050 -0.000420239 20 8 0.001372895 -0.000001134 -0.000419743 21 6 0.000799526 0.000000038 -0.000099028 22 1 0.000066671 -0.000000006 0.000025509 23 1 0.000035134 0.000000022 -0.000023060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373151 RMS 0.000402581 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002113157 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.98763 # 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 -0.878119 -0.770864 1.508524 2 6 0 -1.572817 -1.420339 0.349490 3 6 0 -1.573006 1.420479 0.348647 4 6 0 -0.878179 0.771785 1.508041 5 1 0 -1.338941 -1.137457 2.449154 6 1 0 0.172834 -1.138340 1.522886 7 1 0 -1.338958 1.138930 2.448476 8 1 0 0.172751 1.139352 1.522095 9 6 0 -2.151331 -0.731143 -0.645644 10 1 0 -2.648159 -1.223592 -1.478039 11 6 0 -2.151437 0.730615 -0.646072 12 1 0 -2.648353 1.222503 -1.478747 13 1 0 -1.568683 2.509405 0.366968 14 1 0 -1.568329 -2.509254 0.368445 15 6 0 1.027689 0.672143 -1.246576 16 1 0 0.538716 1.449303 -1.792298 17 6 0 1.027618 -0.672328 -1.246545 18 1 0 0.538558 -1.449461 -1.792229 19 8 0 1.876276 1.166004 -0.239919 20 8 0 1.876161 -1.166234 -0.239876 21 6 0 2.478073 -0.000133 0.393596 22 1 0 3.553273 -0.000191 0.170692 23 1 0 2.204238 -0.000100 1.455889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.574911 2.840818 0.000000 4 C 1.542650 2.574913 1.499261 0.000000 5 H 1.109744 2.131504 3.318124 2.177889 0.000000 6 H 1.113439 2.122188 3.312756 2.180236 1.772974 7 H 2.177888 3.318176 2.131508 1.109743 2.276388 8 H 2.180238 3.312708 2.122188 1.113444 2.885916 9 C 2.502616 1.341626 2.439785 2.918573 3.225343 10 H 3.501080 2.129538 3.388783 4.003878 4.140569 11 C 2.918572 2.439784 1.341626 2.502616 3.705437 12 H 4.003876 3.388782 2.129539 3.501081 4.765750 13 H 3.541214 3.929785 1.089089 2.190471 4.205696 14 H 2.190472 1.089089 3.929786 3.541216 2.502757 15 C 3.647594 3.699802 3.141394 3.351145 4.747000 16 H 4.222794 4.157002 3.007299 3.654977 5.311011 17 C 3.351409 3.141513 3.699693 3.647639 4.413064 18 H 3.655466 3.007608 4.156754 4.222897 4.648836 19 O 3.794101 4.351186 3.508378 3.286000 4.782747 20 O 3.286225 3.508186 4.351344 3.794407 4.191490 21 C 3.619546 4.292859 4.293181 3.619706 4.482011 22 H 4.692650 5.322179 5.322472 4.692784 5.515299 23 H 3.177699 4.184178 4.184687 3.178022 3.851529 6 7 8 9 10 6 H 0.000000 7 H 2.885861 0.000000 8 H 2.277693 1.772977 0.000000 9 C 3.204696 3.705496 3.687710 0.000000 10 H 4.119566 4.765820 4.747826 1.087302 0.000000 11 C 3.687765 3.225379 3.204663 1.461758 2.181244 12 H 4.747892 4.140601 4.119538 2.181244 2.446095 13 H 4.204173 2.502728 2.498791 3.444708 4.301696 14 H 2.498757 4.205757 4.204117 2.128368 2.495690 15 C 3.417389 4.412744 2.935088 3.526541 4.142372 16 H 4.221399 4.648242 3.348910 3.647671 4.171246 17 C 2.935570 4.747053 3.417360 3.235777 3.724086 18 H 3.349707 5.311159 4.221435 3.011002 3.210123 19 O 3.364402 4.191173 2.451000 4.470503 5.264373 20 O 2.451414 4.783096 3.364799 4.071196 4.691035 21 C 2.808013 4.482156 2.808281 4.800601 5.592685 22 H 3.814601 5.515417 3.814810 5.808890 6.532441 23 H 2.329524 3.851864 2.330166 4.890996 5.800916 11 12 13 14 15 11 C 0.000000 12 H 1.087303 0.000000 13 H 2.128368 2.495690 0.000000 14 H 3.444708 4.301696 5.018660 0.000000 15 C 3.235872 3.724256 3.566539 4.412356 0.000000 16 H 3.011191 3.210477 3.198027 4.977813 1.068122 17 C 3.526359 4.142109 4.412214 3.566711 1.344471 18 H 3.647256 4.170619 4.977471 3.198538 2.244591 19 O 4.071486 4.691498 3.747103 5.073750 1.406185 20 O 4.470411 5.264228 5.074005 3.746768 2.261190 21 C 4.800757 5.592920 4.761798 4.761270 2.290357 22 H 5.809036 6.532671 5.707104 5.706602 2.973089 23 H 4.891226 5.801249 4.660289 4.659469 3.023160 16 17 18 19 20 16 H 0.000000 17 C 2.244591 0.000000 18 H 2.898763 1.068123 0.000000 19 O 2.068624 2.261191 3.322622 0.000000 20 O 3.322620 1.406183 2.068623 2.332238 0.000000 21 C 3.261917 2.290356 3.261917 1.457181 1.457181 22 H 3.878391 2.973090 3.878395 2.083490 2.083489 23 H 3.927525 3.023156 3.927519 2.084016 2.084015 21 22 23 21 C 0.000000 22 H 1.098063 0.000000 23 H 1.097020 1.863230 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): 1.7560767 0.8710515 0.8388406 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 368.3798829694 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000455 0.000000 0.000149 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) = -0.567513649663E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-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=1.19D-02 Max=1.21D-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=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 -0.000597073 -0.000001583 0.000067568 2 6 -0.000804083 -0.000002087 0.000197281 3 6 -0.000804368 0.000002178 0.000197627 4 6 -0.000596661 0.000001512 0.000067401 5 1 -0.000032517 -0.000000213 0.000011409 6 1 -0.000051939 0.000002566 -0.000011719 7 1 -0.000032379 0.000000241 0.000011408 8 1 -0.000051907 -0.000002636 -0.000011830 9 6 -0.000859545 0.000000556 0.000228200 10 1 -0.000079731 0.000000289 0.000023964 11 6 -0.000859826 -0.000000344 0.000228449 12 1 -0.000079789 -0.000000263 0.000024014 13 1 -0.000074594 -0.000000554 0.000020626 14 1 -0.000074537 0.000000556 0.000020567 15 6 0.000779566 0.000000846 -0.000131374 16 1 0.000061727 -0.000000099 -0.000007746 17 6 0.000779511 -0.000001041 -0.000131212 18 1 0.000061720 0.000000076 -0.000007717 19 8 0.001225347 0.000000649 -0.000342209 20 8 0.001225182 -0.000000710 -0.000341796 21 6 0.000760708 0.000000044 -0.000108130 22 1 0.000063590 -0.000000003 0.000014153 23 1 0.000041598 0.000000019 -0.000018934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225347 RMS 0.000357126 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001814436 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.24528 # 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 -0.885981 -0.770868 1.509154 2 6 0 -1.583620 -1.420355 0.351917 3 6 0 -1.583814 1.420496 0.351079 4 6 0 -0.886035 0.771788 1.508669 5 1 0 -1.344099 -1.137543 2.451063 6 1 0 0.165178 -1.137904 1.520466 7 1 0 -1.344092 1.139023 2.450388 8 1 0 0.165104 1.138904 1.519656 9 6 0 -2.163227 -0.731142 -0.642527 10 1 0 -2.661540 -1.223575 -1.474065 11 6 0 -2.163338 0.730616 -0.642951 12 1 0 -2.661744 1.222490 -1.474764 13 1 0 -1.580490 2.509411 0.369966 14 1 0 -1.580126 -2.509259 0.371433 15 6 0 1.038022 0.672140 -1.248013 16 1 0 0.548152 1.449275 -1.792992 17 6 0 1.037951 -0.672328 -1.247980 18 1 0 0.547993 -1.449437 -1.792919 19 8 0 1.888691 1.166027 -0.243216 20 8 0 1.888575 -1.166257 -0.243169 21 6 0 2.488669 -0.000132 0.392006 22 1 0 3.564465 -0.000191 0.172178 23 1 0 2.211697 -0.000097 1.453501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499244 0.000000 3 C 2.574915 2.840851 0.000000 4 C 1.542657 2.574916 1.499244 0.000000 5 H 1.109736 2.131612 3.318277 2.177952 0.000000 6 H 1.113453 2.122164 3.312377 2.179933 1.773112 7 H 2.177951 3.318338 2.131617 1.109735 2.276566 8 H 2.179936 3.312319 2.122164 1.113458 2.885728 9 C 2.502532 1.341595 2.439778 2.918503 3.225900 10 H 3.501021 2.129517 3.388769 4.003822 4.141217 11 C 2.918502 2.439777 1.341595 2.502532 3.705954 12 H 4.003821 3.388767 2.129517 3.501021 4.766347 13 H 3.541232 3.929809 1.089084 2.190490 4.205606 14 H 2.190491 1.089085 3.929810 3.541234 2.502434 15 C 3.658693 3.716358 3.160879 3.363217 4.757375 16 H 4.229651 4.168917 3.023764 3.662902 5.318294 17 C 3.363482 3.160989 3.716255 3.658730 4.424196 18 H 3.663389 3.024060 4.168674 4.229747 4.657110 19 O 3.810666 4.370412 3.532171 3.305092 4.797552 20 O 3.305318 3.531973 4.370572 3.810960 4.208312 21 C 3.637351 4.313025 4.313348 3.637503 4.497058 22 H 4.710406 5.343403 5.343700 4.710532 5.529999 23 H 3.192615 4.199411 4.199919 3.192929 3.864272 6 7 8 9 10 6 H 0.000000 7 H 2.885662 0.000000 8 H 2.276808 1.773115 0.000000 9 C 3.203976 3.706025 3.686900 0.000000 10 H 4.118845 4.766431 4.746955 1.087318 0.000000 11 C 3.686967 3.225943 3.203937 1.461758 2.181242 12 H 4.747036 4.141255 4.118812 2.181241 2.446065 13 H 4.204035 2.502400 2.499435 3.444693 4.301663 14 H 2.499395 4.205678 4.203967 2.128339 2.495657 15 C 3.420905 4.423870 2.939362 3.547367 4.163123 16 H 4.221276 4.656514 3.349134 3.664610 4.189028 17 C 2.939862 4.757420 3.420853 3.258462 3.747161 18 H 3.349943 5.318436 4.221287 3.031512 3.233231 19 O 3.374785 4.207983 2.465605 4.491853 5.284864 20 O 2.466032 4.797885 3.375155 4.094620 4.714014 21 C 2.822509 4.497185 2.822756 4.821283 5.612814 22 H 3.829808 5.530098 3.829999 5.831337 6.555144 23 H 2.342505 3.864584 2.343127 4.905886 5.815150 11 12 13 14 15 11 C 0.000000 12 H 1.087318 0.000000 13 H 2.128338 2.495658 0.000000 14 H 3.444693 4.301662 5.018671 0.000000 15 C 3.258562 3.747342 3.584694 4.427031 0.000000 16 H 3.031706 3.233595 3.214559 4.988416 1.068136 17 C 3.547191 4.162873 4.426900 3.584849 1.344467 18 H 3.664202 4.188416 4.988085 3.215048 2.244580 19 O 4.094913 4.714484 3.770396 5.090994 1.406122 20 O 4.491765 5.284727 5.091255 3.770049 2.261162 21 C 4.821442 5.613056 4.780831 4.780296 2.290413 22 H 5.831487 6.555383 5.727808 5.727298 2.975212 23 H 4.906117 5.815486 4.674651 4.673829 3.021191 16 17 18 19 20 16 H 0.000000 17 C 2.244580 0.000000 18 H 2.898712 1.068137 0.000000 19 O 2.068594 2.261163 3.322605 0.000000 20 O 3.322603 1.406120 2.068592 2.332284 0.000000 21 C 3.261994 2.290412 3.261994 1.457192 1.457192 22 H 3.880849 2.975213 3.880853 2.083467 2.083466 23 H 3.925275 3.021187 3.925269 2.083993 2.083993 21 22 23 21 C 0.000000 22 H 1.098026 0.000000 23 H 1.097035 1.863269 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): 1.7568225 0.8628828 0.8310921 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 367.8677455945 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569561108000E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.19D-02 Max=1.21D-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=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.000502916 -0.000001641 0.000021370 2 6 -0.000707447 -0.000001030 0.000149677 3 6 -0.000707703 0.000001102 0.000150011 4 6 -0.000502467 0.000001561 0.000021172 5 1 -0.000025555 0.000000016 0.000006991 6 1 -0.000044329 0.000002083 -0.000014478 7 1 -0.000025407 0.000000014 0.000006981 8 1 -0.000044299 -0.000002157 -0.000014594 9 6 -0.000805252 0.000000115 0.000205695 10 1 -0.000076545 0.000000355 0.000023353 11 6 -0.000805538 0.000000089 0.000205942 12 1 -0.000076607 -0.000000331 0.000023409 13 1 -0.000064048 -0.000000372 0.000015324 14 1 -0.000063991 0.000000375 0.000015264 15 6 0.000668106 0.000000940 -0.000070108 16 1 0.000051625 -0.000000173 -0.000001651 17 6 0.000668051 -0.000001116 -0.000069944 18 1 0.000051621 0.000000151 -0.000001625 19 8 0.001091649 0.000000331 -0.000274166 20 8 0.001091547 -0.000000374 -0.000273808 21 6 0.000722319 0.000000048 -0.000114257 22 1 0.000060600 0.000000001 0.000004644 23 1 0.000046586 0.000000015 -0.000015200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091649 RMS 0.000317231 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614707 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50293 # 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 -0.893372 -0.770872 1.509172 2 6 0 -1.594314 -1.420370 0.353956 3 6 0 -1.594511 1.420511 0.353124 4 6 0 -0.893419 0.771790 1.508684 5 1 0 -1.348573 -1.137608 2.452466 6 1 0 0.157969 -1.137506 1.517232 7 1 0 -1.348539 1.139095 2.451794 8 1 0 0.157906 1.138493 1.516399 9 6 0 -2.175727 -0.731140 -0.639385 10 1 0 -2.675965 -1.223558 -1.469796 11 6 0 -2.175843 0.730618 -0.639805 12 1 0 -2.676182 1.222479 -1.470485 13 1 0 -1.591938 2.509417 0.372440 14 1 0 -1.591563 -2.509264 0.373896 15 6 0 1.047938 0.672136 -1.248725 16 1 0 0.556937 1.449251 -1.792745 17 6 0 1.047866 -0.672327 -1.248689 18 1 0 0.556777 -1.449417 -1.792666 19 8 0 1.901118 1.166044 -0.246145 20 8 0 1.901001 -1.166274 -0.246094 21 6 0 2.499954 -0.000131 0.390153 22 1 0 3.576112 -0.000191 0.172258 23 1 0 2.220973 -0.000094 1.451132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499229 0.000000 3 C 2.574918 2.840881 0.000000 4 C 1.542663 2.574920 1.499229 0.000000 5 H 1.109733 2.131686 3.318388 2.178003 0.000000 6 H 1.113464 2.122196 3.312066 2.179656 1.773226 7 H 2.178001 3.318461 2.131692 1.109732 2.276704 8 H 2.179659 3.311997 2.122194 1.113469 2.885540 9 C 2.502461 1.341569 2.439772 2.918444 3.226290 10 H 3.500973 2.129501 3.388758 4.003776 4.141678 11 C 2.918442 2.439772 1.341569 2.502461 3.706317 12 H 4.003775 3.388757 2.129502 3.500973 4.766771 13 H 3.541250 3.929831 1.089080 2.190508 4.205536 14 H 2.190509 1.089081 3.929831 3.541252 2.502187 15 C 3.668372 3.732113 3.179391 3.373737 4.766263 16 H 4.234973 4.179824 3.038800 3.669048 5.323967 17 C 3.374006 3.179490 3.732015 3.668401 4.433730 18 H 3.669535 3.039082 4.179586 4.235061 4.663554 19 O 3.826481 4.389499 3.555742 3.323296 4.811425 20 O 3.323525 3.555537 4.389661 3.826763 4.224071 21 C 3.655257 4.333753 4.334079 3.655400 4.512001 22 H 4.728380 5.365000 5.365301 4.728498 5.544871 23 H 3.208834 4.216324 4.216831 3.209136 3.877921 6 7 8 9 10 6 H 0.000000 7 H 2.885461 0.000000 8 H 2.275999 1.773229 0.000000 9 C 3.203478 3.706401 3.686296 0.000000 10 H 4.118364 4.766870 4.746311 1.087334 0.000000 11 C 3.686377 3.226340 3.203430 1.461758 2.181241 12 H 4.746408 4.141722 4.118323 2.181240 2.446037 13 H 4.203899 2.502147 2.500006 3.444679 4.301634 14 H 2.499960 4.205621 4.203818 2.128312 2.495630 15 C 3.423065 4.433396 2.942033 3.568263 4.184494 16 H 4.219767 4.662954 3.347571 3.681276 4.207120 17 C 2.942555 4.766297 3.422983 3.281199 3.770897 18 H 3.348397 5.324102 4.219750 3.051648 3.256667 19 O 3.384437 4.223728 2.479135 4.513825 5.306337 20 O 2.479578 4.811739 3.384777 4.118705 4.738074 21 C 2.837045 4.512106 2.837267 4.843172 5.634387 22 H 3.845276 5.544948 3.845446 5.854631 6.578863 23 H 2.356706 3.878208 2.357305 4.922973 5.831697 11 12 13 14 15 11 C 0.000000 12 H 1.087334 0.000000 13 H 2.128312 2.495630 0.000000 14 H 3.444678 4.301633 5.018682 0.000000 15 C 3.281306 3.771090 3.601766 4.440853 0.000000 16 H 3.051850 3.257043 3.229495 4.998022 1.068151 17 C 3.568094 4.184258 4.440735 3.601903 1.344464 18 H 3.680876 4.206524 4.997702 3.229958 2.244572 19 O 4.119002 4.738551 3.793249 5.107951 1.406068 20 O 4.513741 5.306211 5.108220 3.792889 2.261137 21 C 4.843334 5.634637 4.800180 4.799638 2.290462 22 H 5.854785 6.579111 5.748647 5.748128 2.977059 23 H 4.923205 5.832037 4.690364 4.689542 3.019459 16 17 18 19 20 16 H 0.000000 17 C 2.244572 0.000000 18 H 2.898668 1.068152 0.000000 19 O 2.068575 2.261137 3.322592 0.000000 20 O 3.322591 1.406065 2.068573 2.332318 0.000000 21 C 3.262065 2.290461 3.262065 1.457204 1.457204 22 H 3.882981 2.977060 3.882984 2.083452 2.083450 23 H 3.923309 3.019456 3.923304 2.083971 2.083971 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.097045 1.863309 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): 1.7581173 0.8548869 0.8233860 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 367.3696884982 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571384478156E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=1.19D-02 Max=1.21D-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=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418778 -0.000001840 -0.000019009 2 6 -0.000625024 0.000000222 0.000110440 3 6 -0.000625275 -0.000000163 0.000110774 4 6 -0.000418303 0.000001758 -0.000019229 5 1 -0.000018772 0.000000221 0.000003105 6 1 -0.000037679 0.000001783 -0.000017449 7 1 -0.000018614 -0.000000192 0.000003088 8 1 -0.000037653 -0.000001862 -0.000017574 9 6 -0.000752167 -0.000000583 0.000185160 10 1 -0.000073037 0.000000466 0.000022816 11 6 -0.000752452 0.000000781 0.000185409 12 1 -0.000073093 -0.000000444 0.000022873 13 1 -0.000055541 -0.000000335 0.000011217 14 1 -0.000055487 0.000000335 0.000011158 15 6 0.000570311 0.000000993 -0.000018019 16 1 0.000042807 -0.000000293 0.000003618 17 6 0.000570291 -0.000001158 -0.000017885 18 1 0.000042804 0.000000273 0.000003643 19 8 0.000972042 0.000000002 -0.000215874 20 8 0.000971987 -0.000000027 -0.000215556 21 6 0.000684038 0.000000051 -0.000117578 22 1 0.000057436 0.000000001 -0.000003027 23 1 0.000050157 0.000000014 -0.000012101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972042 RMS 0.000282466 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687463 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76056 # 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 -0.900211 -0.770876 1.508524 2 6 0 -1.604896 -1.420382 0.355610 3 6 0 -1.605098 1.420525 0.354783 4 6 0 -0.900249 0.771792 1.508032 5 1 0 -1.352192 -1.137657 2.453348 6 1 0 0.151291 -1.137142 1.513028 7 1 0 -1.352127 1.139153 2.452678 8 1 0 0.151241 1.138114 1.512169 9 6 0 -2.188786 -0.731138 -0.636238 10 1 0 -2.691397 -1.223543 -1.465242 11 6 0 -2.188907 0.730619 -0.636654 12 1 0 -2.691627 1.222469 -1.465922 13 1 0 -1.603095 2.509423 0.374431 14 1 0 -1.602708 -2.509269 0.375875 15 6 0 1.057377 0.672133 -1.248671 16 1 0 0.564990 1.449230 -1.791496 17 6 0 1.057305 -0.672327 -1.248633 18 1 0 0.564830 -1.449400 -1.791412 19 8 0 1.913512 1.166055 -0.248684 20 8 0 1.913394 -1.166286 -0.248629 21 6 0 2.511894 -0.000131 0.388052 22 1 0 3.588184 -0.000191 0.170936 23 1 0 2.232043 -0.000091 1.448808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499217 0.000000 3 C 2.574922 2.840907 0.000000 4 C 1.542669 2.574924 1.499216 0.000000 5 H 1.109733 2.131736 3.318469 2.178044 0.000000 6 H 1.113475 2.122271 3.311811 2.179402 1.773320 7 H 2.178042 3.318555 2.131743 1.109732 2.276811 8 H 2.179405 3.311729 2.122269 1.113480 2.885353 9 C 2.502401 1.341547 2.439768 2.918394 3.226560 10 H 3.500935 2.129491 3.388751 4.003740 4.142004 11 C 2.918392 2.439767 1.341547 2.502401 3.706570 12 H 4.003739 3.388749 2.129492 3.500935 4.767070 13 H 3.541267 3.929850 1.089077 2.190526 4.205478 14 H 2.190526 1.089078 3.929851 3.541269 2.501993 15 C 3.676487 3.747004 3.196862 3.382549 4.773501 16 H 4.238610 4.189647 3.052314 3.673245 5.327877 17 C 3.382824 3.196951 3.746914 3.676506 4.441495 18 H 3.673734 3.052582 4.189416 4.238689 4.667992 19 O 3.841422 4.408404 3.579042 3.340470 4.824199 20 O 3.340705 3.578831 4.408569 3.841691 4.238579 21 C 3.673141 4.355011 4.355341 3.673273 4.526652 22 H 4.746449 5.386940 5.387245 4.746557 5.559726 23 H 3.226250 4.234903 4.235409 3.226540 3.892287 6 7 8 9 10 6 H 0.000000 7 H 2.885260 0.000000 8 H 2.275256 1.773323 0.000000 9 C 3.203147 3.706669 3.685849 0.000000 10 H 4.118063 4.767188 4.745840 1.087349 0.000000 11 C 3.685945 3.226620 3.203089 1.461757 2.181240 12 H 4.745955 4.142056 4.118014 2.181239 2.446012 13 H 4.203773 2.501946 2.500526 3.444666 4.301608 14 H 2.500473 4.205578 4.203677 2.128288 2.495606 15 C 3.423661 4.441149 2.942865 3.589125 4.206400 16 H 4.216675 4.667387 3.343977 3.697554 4.225425 17 C 2.943414 4.773523 3.423547 3.303876 3.795198 18 H 3.344824 5.328005 4.216626 3.071275 3.280307 19 O 3.393195 4.238216 2.491382 4.536341 5.328732 20 O 2.491845 4.824493 3.393501 4.143365 4.763143 21 C 2.851458 4.526732 2.851652 4.866203 5.657356 22 H 3.860842 5.559777 3.860987 5.878707 6.603545 23 H 2.372032 3.892544 2.372606 4.942224 5.850538 11 12 13 14 15 11 C 0.000000 12 H 1.087350 0.000000 13 H 2.128288 2.495606 0.000000 14 H 3.444665 4.301608 5.018692 0.000000 15 C 3.303989 3.795405 3.617763 4.453822 0.000000 16 H 3.071483 3.280697 3.242814 5.006608 1.068168 17 C 3.588965 4.206181 4.453717 3.617880 1.344461 18 H 3.697163 4.224848 5.006302 3.243251 2.244566 19 O 4.143665 4.763628 3.815683 5.124635 1.406022 20 O 4.536263 5.328618 5.124913 3.815309 2.261113 21 C 4.866369 5.657614 4.819873 4.819323 2.290507 22 H 5.878865 6.603804 5.769657 5.769127 2.978638 23 H 4.942457 5.850883 4.707465 4.706641 3.017966 16 17 18 19 20 16 H 0.000000 17 C 2.244566 0.000000 18 H 2.898630 1.068169 0.000000 19 O 2.068566 2.261114 3.322583 0.000000 20 O 3.322582 1.406019 2.068564 2.332341 0.000000 21 C 3.262133 2.290505 3.262133 1.457218 1.457218 22 H 3.884799 2.978639 3.884802 2.083444 2.083443 23 H 3.921628 3.017963 3.921623 2.083949 2.083949 21 22 23 21 C 0.000000 22 H 1.097970 0.000000 23 H 1.097051 1.863351 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): 1.7599863 0.8470969 0.8157544 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 366.8884261627 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.573014415499E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.19D-02 Max=1.21D-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=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-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 -0.000344559 -0.000002168 -0.000053707 2 6 -0.000554145 0.000001684 0.000078014 3 6 -0.000554392 -0.000001634 0.000078353 4 6 -0.000344066 0.000002087 -0.000053945 5 1 -0.000012433 0.000000424 -0.000000373 6 1 -0.000032012 0.000001617 -0.000020313 7 1 -0.000012266 -0.000000395 -0.000000399 8 1 -0.000031993 -0.000001702 -0.000020444 9 6 -0.000701333 -0.000001482 0.000167008 10 1 -0.000069343 0.000000621 0.000022427 11 6 -0.000701624 0.000001674 0.000167261 12 1 -0.000069398 -0.000000601 0.000022487 13 1 -0.000048545 -0.000000388 0.000008003 14 1 -0.000048491 0.000000388 0.000007943 15 6 0.000485104 0.000001020 0.000025802 16 1 0.000035202 -0.000000463 0.000008139 17 6 0.000485099 -0.000001177 0.000025923 18 1 0.000035202 0.000000444 0.000008163 19 8 0.000865921 -0.000000434 -0.000166721 20 8 0.000865910 0.000000420 -0.000166438 21 6 0.000645797 0.000000052 -0.000118434 22 1 0.000053931 0.000000002 -0.000008956 23 1 0.000052436 0.000000012 -0.000009795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865921 RMS 0.000252376 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002205158 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.01820 # 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 -0.906429 -0.770880 1.507173 2 6 0 -1.615350 -1.420393 0.356877 3 6 0 -1.615557 1.420537 0.356057 4 6 0 -0.906456 0.771794 1.506676 5 1 0 -1.354824 -1.137694 2.453695 6 1 0 0.145215 -1.136808 1.507747 7 1 0 -1.354721 1.139200 2.453027 8 1 0 0.145179 1.137762 1.506856 9 6 0 -2.202351 -0.731136 -0.633099 10 1 0 -2.707785 -1.223529 -1.460413 11 6 0 -2.202477 0.730621 -0.633509 12 1 0 -2.708030 1.222461 -1.461080 13 1 0 -1.613993 2.509428 0.375969 14 1 0 -1.613593 -2.509273 0.377400 15 6 0 1.066285 0.672130 -1.247825 16 1 0 0.572246 1.449210 -1.789207 17 6 0 1.066213 -0.672327 -1.247785 18 1 0 0.572085 -1.449385 -1.789119 19 8 0 1.925826 1.166062 -0.250824 20 8 0 1.925708 -1.166293 -0.250765 21 6 0 2.524429 -0.000130 0.385729 22 1 0 3.600628 -0.000191 0.168264 23 1 0 2.244816 -0.000088 1.446552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499206 0.000000 3 C 2.574925 2.840930 0.000000 4 C 1.542674 2.574927 1.499205 0.000000 5 H 1.109736 2.131769 3.318525 2.178077 0.000000 6 H 1.113489 2.122383 3.311604 2.179168 1.773396 7 H 2.178075 3.318628 2.131777 1.109734 2.276894 8 H 2.179173 3.311506 2.122379 1.113494 2.885171 9 C 2.502351 1.341528 2.439764 2.918352 3.226746 10 H 3.500906 2.129487 3.388747 4.003712 4.142235 11 C 2.918351 2.439763 1.341529 2.502351 3.706743 12 H 4.003711 3.388745 2.129487 3.500906 4.767280 13 H 3.541284 3.929867 1.089074 2.190543 4.205426 14 H 2.190543 1.089075 3.929868 3.541286 2.501838 15 C 3.682920 3.760969 3.213227 3.389531 4.778963 16 H 4.240448 4.198318 3.064223 3.675364 5.329905 17 C 3.389812 3.213304 3.760888 3.682929 4.447352 18 H 3.675856 3.064475 4.198096 4.240517 4.670289 19 O 3.855382 4.427073 3.602008 3.356498 4.835740 20 O 3.356739 3.601789 4.427243 3.855637 4.251683 21 C 3.690864 4.376728 4.377061 3.690984 4.540830 22 H 4.764472 5.409156 5.409465 4.764568 5.574370 23 H 3.244709 4.255060 4.255565 3.244986 3.907159 6 7 8 9 10 6 H 0.000000 7 H 2.885061 0.000000 8 H 2.274571 1.773398 0.000000 9 C 3.202945 3.706860 3.685524 0.000000 10 H 4.117900 4.767419 4.745501 1.087365 0.000000 11 C 3.685638 3.226815 3.202876 1.461757 2.181240 12 H 4.745639 4.142296 4.117842 2.181239 2.445989 13 H 4.203661 2.501783 2.501011 3.444653 4.301586 14 H 2.500949 4.205544 4.203548 2.128266 2.495586 15 C 3.422544 4.446992 2.941687 3.609851 4.228750 16 H 4.211858 4.669675 3.338176 3.713338 4.243847 17 C 2.942267 4.778971 3.422393 3.326381 3.819961 18 H 3.339048 5.330024 4.211773 3.090268 3.304029 19 O 3.400935 4.251297 2.502188 4.559314 5.351972 20 O 2.502677 4.836011 3.401204 4.168502 4.789132 21 C 2.865593 4.540881 2.865756 4.890279 5.681638 22 H 3.876337 5.574391 3.876454 5.903475 6.629119 23 H 2.388347 3.907383 2.388895 4.963534 5.871585 11 12 13 14 15 11 C 0.000000 12 H 1.087365 0.000000 13 H 2.128265 2.495586 0.000000 14 H 3.444653 4.301585 5.018701 0.000000 15 C 3.326502 3.820183 3.632666 4.465919 0.000000 16 H 3.090484 3.304435 3.254488 5.014146 1.068186 17 C 3.609700 4.228549 4.465831 3.632761 1.344458 18 H 3.712958 4.243292 5.013855 3.254897 2.244562 19 O 4.168806 4.789627 3.837684 5.141035 1.405984 20 O 4.559242 5.351872 5.141323 3.837296 2.261092 21 C 4.890448 5.681906 4.839887 4.839328 2.290549 22 H 5.903639 6.629389 5.790820 5.790279 2.979969 23 H 4.963769 5.871936 4.725910 4.725083 3.016700 16 17 18 19 20 16 H 0.000000 17 C 2.244563 0.000000 18 H 2.898595 1.068187 0.000000 19 O 2.068569 2.261093 3.322579 0.000000 20 O 3.322577 1.405981 2.068567 2.332355 0.000000 21 C 3.262201 2.290548 3.262200 1.457233 1.457233 22 H 3.886329 2.979969 3.886332 2.083444 2.083443 23 H 3.920216 3.016697 3.920211 2.083926 2.083926 21 22 23 21 C 0.000000 22 H 1.097950 0.000000 23 H 1.097054 1.863396 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): 1.7624466 0.8395452 0.8082308 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 366.4265568275 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000370 0.000000 0.000025 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) = -0.574478336617E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=1.19D-02 Max=1.21D-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=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-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 -0.000279922 -0.000002613 -0.000082950 2 6 -0.000492783 0.000003353 0.000051204 3 6 -0.000493033 -0.000003311 0.000051555 4 6 -0.000279418 0.000002539 -0.000083203 5 1 -0.000006700 0.000000635 -0.000003535 6 1 -0.000027320 0.000001554 -0.000022854 7 1 -0.000006525 -0.000000608 -0.000003573 8 1 -0.000027312 -0.000001642 -0.000022990 9 6 -0.000653330 -0.000002548 0.000151425 10 1 -0.000065563 0.000000818 0.000022233 11 6 -0.000653629 0.000002739 0.000151682 12 1 -0.000065618 -0.000000800 0.000022298 13 1 -0.000042683 -0.000000501 0.000005461 14 1 -0.000042629 0.000000500 0.000005399 15 6 0.000411520 0.000001025 0.000062078 16 1 0.000028748 -0.000000680 0.000011968 17 6 0.000411526 -0.000001178 0.000062191 18 1 0.000028750 0.000000661 0.000011990 19 8 0.000772311 -0.000001030 -0.000125880 20 8 0.000772335 0.000001022 -0.000125624 21 6 0.000607658 0.000000053 -0.000117235 22 1 0.000050020 0.000000003 -0.000013318 23 1 0.000053598 0.000000010 -0.000008323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772335 RMS 0.000226473 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003036516 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27582 # 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 -0.911974 -0.770884 1.505101 2 6 0 -1.625647 -1.420403 0.357762 3 6 0 -1.625861 1.420547 0.356949 4 6 0 -0.911991 0.771795 1.504598 5 1 0 -1.356382 -1.137720 2.453497 6 1 0 0.139788 -1.136502 1.501330 7 1 0 -1.356237 1.139237 2.452832 8 1 0 0.139768 1.137436 1.500404 9 6 0 -2.216362 -0.731134 -0.629974 10 1 0 -2.725063 -1.223515 -1.455310 11 6 0 -2.216495 0.730623 -0.630379 12 1 0 -2.725325 1.222454 -1.455964 13 1 0 -1.624635 2.509432 0.377076 14 1 0 -1.624219 -2.509277 0.378491 15 6 0 1.074622 0.672127 -1.246183 16 1 0 0.578661 1.449190 -1.785869 17 6 0 1.074550 -0.672327 -1.246140 18 1 0 0.578501 -1.449371 -1.785775 19 8 0 1.938015 1.166065 -0.252564 20 8 0 1.937898 -1.166296 -0.252501 21 6 0 2.537476 -0.000129 0.383216 22 1 0 3.613372 -0.000190 0.164336 23 1 0 2.259148 -0.000085 1.444379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499196 0.000000 3 C 2.574929 2.840950 0.000000 4 C 1.542679 2.574931 1.499196 0.000000 5 H 1.109739 2.131787 3.318563 2.178105 0.000000 6 H 1.113506 2.122524 3.311438 2.178955 1.773456 7 H 2.178102 3.318683 2.131797 1.109738 2.276957 8 H 2.178961 3.311323 2.122519 1.113511 2.884993 9 C 2.502309 1.341514 2.439762 2.918317 3.226867 10 H 3.500886 2.129487 3.388745 4.003692 4.142394 11 C 2.918316 2.439761 1.341514 2.502309 3.706857 12 H 4.003691 3.388744 2.129487 3.500886 4.767421 13 H 3.541299 3.929882 1.089072 2.190559 4.205378 14 H 2.190560 1.089072 3.929883 3.541302 2.501710 15 C 3.687602 3.773960 3.228432 3.394607 4.782568 16 H 4.240425 4.205792 3.074476 3.675334 5.329983 17 C 3.394896 3.228495 3.773889 3.687600 4.451217 18 H 3.675830 3.074713 4.205580 4.240483 4.670367 19 O 3.868281 4.445447 3.624566 3.371291 4.845951 20 O 3.371540 3.624340 4.445623 3.868521 4.263275 21 C 3.708287 4.398797 4.399134 3.708393 4.554372 22 H 4.782298 5.431550 5.431864 4.782381 5.588620 23 H 3.264021 4.276642 4.277148 3.264283 3.922319 6 7 8 9 10 6 H 0.000000 7 H 2.884864 0.000000 8 H 2.273938 1.773459 0.000000 9 C 3.202846 3.706993 3.685297 0.000000 10 H 4.117847 4.767584 4.745271 1.087380 0.000000 11 C 3.685432 3.226949 3.202766 1.461757 2.181240 12 H 4.745433 4.142465 4.117778 2.181240 2.445969 13 H 4.203567 2.501647 2.501471 3.444642 4.301567 14 H 2.501400 4.205516 4.203434 2.128245 2.495570 15 C 3.419632 4.450841 2.938402 3.630349 4.251447 16 H 4.205245 4.669742 3.330076 3.728546 4.262301 17 C 2.939018 4.782561 3.419439 3.348615 3.845078 18 H 3.330978 5.330094 4.205119 3.108537 3.327725 19 O 3.407577 4.262862 2.511456 4.582647 5.375965 20 O 2.511973 4.846198 3.407804 4.194011 4.815935 21 C 2.879310 4.554390 2.879438 4.915272 5.707116 22 H 3.891598 5.588606 3.891682 5.928828 6.655489 23 H 2.405488 3.922505 2.406006 4.986738 5.894687 11 12 13 14 15 11 C 0.000000 12 H 1.087381 0.000000 13 H 2.128245 2.495570 0.000000 14 H 3.444642 4.301566 5.018709 0.000000 15 C 3.348744 3.845317 3.646457 4.477124 0.000000 16 H 3.108761 3.328148 3.264499 5.020617 1.068206 17 C 3.630208 4.251267 4.477055 3.646528 1.344454 18 H 3.728179 4.261771 5.020344 3.264877 2.244560 19 O 4.194319 4.816440 3.859217 5.157120 1.405953 20 O 4.582584 5.375881 5.157421 3.858811 2.261073 21 C 4.915446 5.707395 4.860154 4.859583 2.290591 22 H 5.928997 6.655772 5.812071 5.811518 2.981078 23 H 4.986976 5.895045 4.745586 4.744755 3.015641 16 17 18 19 20 16 H 0.000000 17 C 2.244560 0.000000 18 H 2.898561 1.068207 0.000000 19 O 2.068581 2.261074 3.322577 0.000000 20 O 3.322576 1.405950 2.068580 2.332362 0.000000 21 C 3.262270 2.290590 3.262270 1.457250 1.457249 22 H 3.887605 2.981078 3.887608 2.083453 2.083451 23 H 3.919048 3.015638 3.919042 2.083902 2.083902 21 22 23 21 C 0.000000 22 H 1.097935 0.000000 23 H 1.097056 1.863446 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): 1.7655039 0.8322603 0.8008475 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 365.9863120575 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000344 0.000000 -0.000008 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) = -0.575800296382E-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=1.19D-02 Max=1.21D-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=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-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 -0.000224374 -0.000003155 -0.000107010 2 6 -0.000439429 0.000005215 0.000029123 3 6 -0.000439689 -0.000005177 0.000029495 4 6 -0.000223867 0.000003093 -0.000107276 5 1 -0.000001660 0.000000859 -0.000006428 6 1 -0.000023557 0.000001560 -0.000024946 7 1 -0.000001477 -0.000000835 -0.000006481 8 1 -0.000023563 -0.000001652 -0.000025085 9 6 -0.000608341 -0.000003764 0.000138396 10 1 -0.000061753 0.000001053 0.000022240 11 6 -0.000608650 0.000003953 0.000138659 12 1 -0.000061807 -0.000001037 0.000022313 13 1 -0.000037698 -0.000000653 0.000003441 14 1 -0.000037642 0.000000652 0.000003376 15 6 0.000348665 0.000001009 0.000091370 16 1 0.000023378 -0.000000937 0.000015135 17 6 0.000348682 -0.000001164 0.000091483 18 1 0.000023383 0.000000918 0.000015156 19 8 0.000689993 -0.000001791 -0.000092410 20 8 0.000690042 0.000001786 -0.000092171 21 6 0.000569797 0.000000054 -0.000114418 22 1 0.000045741 0.000000005 -0.000016331 23 1 0.000053827 0.000000009 -0.000007630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690042 RMS 0.000204242 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004182890 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53345 # 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 -0.916819 -0.770888 1.502309 2 6 0 -1.635756 -1.420411 0.358275 3 6 0 -1.635977 1.420556 0.357470 4 6 0 -0.916823 0.771796 1.501799 5 1 0 -1.356827 -1.137736 2.452754 6 1 0 0.135037 -1.136221 1.493771 7 1 0 -1.356637 1.139267 2.452092 8 1 0 0.135034 1.137134 1.492805 9 6 0 -2.230754 -0.731132 -0.626864 10 1 0 -2.743148 -1.223502 -1.449940 11 6 0 -2.230894 0.730625 -0.627262 12 1 0 -2.743430 1.222448 -1.450578 13 1 0 -1.635009 2.509436 0.377772 14 1 0 -1.634576 -2.509280 0.379170 15 6 0 1.082368 0.672123 -1.243765 16 1 0 0.584228 1.449170 -1.781508 17 6 0 1.082297 -0.672327 -1.243720 18 1 0 0.584069 -1.449356 -1.781408 19 8 0 1.950036 1.166066 -0.253914 20 8 0 1.949920 -1.166297 -0.253847 21 6 0 2.550935 -0.000127 0.380548 22 1 0 3.626330 -0.000188 0.159280 23 1 0 2.274850 -0.000082 1.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 C 2.574931 2.840967 0.000000 4 C 1.542684 2.574934 1.499187 0.000000 5 H 1.109744 2.131795 3.318585 2.178126 0.000000 6 H 1.113527 2.122692 3.311311 2.178762 1.773502 7 H 2.178123 3.318724 2.131806 1.109742 2.277004 8 H 2.178768 3.311176 2.122686 1.113533 2.884820 9 C 2.502276 1.341502 2.439761 2.918290 3.226937 10 H 3.500873 2.129491 3.388746 4.003678 4.142495 11 C 2.918289 2.439760 1.341502 2.502275 3.706922 12 H 4.003677 3.388744 2.129491 3.500872 4.767508 13 H 3.541314 3.929895 1.089070 2.190576 4.205331 14 H 2.190576 1.089070 3.929896 3.541317 2.501605 15 C 3.690522 3.785951 3.242454 3.397767 4.784300 16 H 4.238543 4.212065 3.083075 3.673158 5.328110 17 C 3.398065 3.242503 3.785892 3.690508 4.453072 18 H 3.673660 3.083294 4.211864 4.238590 4.668224 19 O 3.880073 4.463468 3.646649 3.384799 4.854782 20 O 3.385059 3.646415 4.463650 3.880298 4.273299 21 C 3.725284 4.421095 4.421437 3.725375 4.567144 22 H 4.799782 5.454006 5.454326 4.799850 5.602312 23 H 3.283976 4.299451 4.299958 3.284222 3.937558 6 7 8 9 10 6 H 0.000000 7 H 2.884669 0.000000 8 H 2.273355 1.773504 0.000000 9 C 3.202835 3.707080 3.685155 0.000000 10 H 4.117888 4.767698 4.745132 1.087396 0.000000 11 C 3.685312 3.227032 3.202741 1.461757 2.181242 12 H 4.745321 4.142577 4.117807 2.181241 2.445949 13 H 4.203491 2.501531 2.501912 3.444632 4.301550 14 H 2.501830 4.205491 4.203336 2.128225 2.495556 15 C 3.414916 4.452677 2.933001 3.650543 4.274398 16 H 4.196840 4.667586 3.319679 3.743132 4.280717 17 C 2.933659 4.784276 3.414678 3.370500 3.870446 18 H 3.320614 5.328211 4.196670 3.126027 3.351307 19 O 3.413086 4.272853 2.519147 4.606241 5.400601 20 O 2.519697 4.855002 3.413268 4.219780 4.843429 21 C 2.892497 4.567125 2.892587 4.941032 5.733642 22 H 3.906477 5.602259 3.906525 5.954640 6.682540 23 H 2.423276 3.937702 2.423763 5.011620 5.919638 11 12 13 14 15 11 C 0.000000 12 H 1.087396 0.000000 13 H 2.128225 2.495556 0.000000 14 H 3.444631 4.301549 5.018716 0.000000 15 C 3.370639 3.870705 3.659131 4.487430 0.000000 16 H 3.126260 3.351749 3.272869 5.026026 1.068228 17 C 3.650415 4.274242 4.487383 3.659174 1.344451 18 H 3.742779 4.280214 5.025774 3.273212 2.244557 19 O 4.220093 4.843945 3.880235 5.172853 1.405928 20 O 4.606187 5.400537 5.173169 3.879810 2.261056 21 C 4.941212 5.733935 4.880579 4.879995 2.290634 22 H 5.954815 6.682838 5.833322 5.832754 2.981993 23 H 5.011861 5.920004 4.766330 4.765493 3.014766 16 17 18 19 20 16 H 0.000000 17 C 2.244558 0.000000 18 H 2.898526 1.068229 0.000000 19 O 2.068604 2.261057 3.322580 0.000000 20 O 3.322578 1.405925 2.068602 2.332362 0.000000 21 C 3.262343 2.290633 3.262343 1.457267 1.457267 22 H 3.888661 2.981994 3.888664 2.083468 2.083467 23 H 3.918094 3.014762 3.918089 2.083877 2.083877 21 22 23 21 C 0.000000 22 H 1.097922 0.000000 23 H 1.097058 1.863500 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): 1.7691504 0.8252633 0.7936323 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 365.5692832361 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000318 0.000000 -0.000039 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) = -0.577000884981E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-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=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 -0.000177326 -0.000003767 -0.000126169 2 6 -0.000392927 0.000007230 0.000011110 3 6 -0.000393200 -0.000007193 0.000011506 4 6 -0.000176825 0.000003722 -0.000126441 5 1 0.000002647 0.000001094 -0.000009068 6 1 -0.000020644 0.000001611 -0.000026518 7 1 0.000002837 -0.000001076 -0.000009135 8 1 -0.000020667 -0.000001706 -0.000026659 9 6 -0.000566272 -0.000005087 0.000127745 10 1 -0.000057939 0.000001317 0.000022427 11 6 -0.000566598 0.000005280 0.000128020 12 1 -0.000057991 -0.000001305 0.000022506 13 1 -0.000033413 -0.000000831 0.000001837 14 1 -0.000033354 0.000000829 0.000001767 15 6 0.000295649 0.000000984 0.000114149 16 1 0.000019017 -0.000001221 0.000017654 17 6 0.000295672 -0.000001145 0.000114258 18 1 0.000019022 0.000001202 0.000017676 19 8 0.000617655 -0.000002681 -0.000065353 20 8 0.000617724 0.000002675 -0.000065124 21 6 0.000532439 0.000000054 -0.000110393 22 1 0.000041204 0.000000004 -0.000018219 23 1 0.000053292 0.000000009 -0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617724 RMS 0.000185150 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005674696 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.79108 # 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 -0.920961 -0.770892 1.498822 2 6 0 -1.645649 -1.420417 0.358434 3 6 0 -1.645879 1.420564 0.357638 4 6 0 -0.920952 0.771797 1.498305 5 1 0 -1.356171 -1.137745 2.451479 6 1 0 0.130956 -1.135966 1.485109 7 1 0 -1.355929 1.139290 2.450819 8 1 0 0.130971 1.136855 1.484099 9 6 0 -2.245458 -0.731130 -0.623765 10 1 0 -2.761946 -1.223489 -1.444304 11 6 0 -2.245608 0.730628 -0.624155 12 1 0 -2.762250 1.222443 -1.444924 13 1 0 -1.645101 2.509440 0.378083 14 1 0 -1.644646 -2.509282 0.379461 15 6 0 1.089530 0.672119 -1.240619 16 1 0 0.588977 1.449148 -1.776188 17 6 0 1.089460 -0.672328 -1.240571 18 1 0 0.588820 -1.449342 -1.776081 19 8 0 1.961853 1.166064 -0.254896 20 8 0 1.961738 -1.166295 -0.254824 21 6 0 2.564701 -0.000126 0.377763 22 1 0 3.639413 -0.000187 0.153246 23 1 0 2.291708 -0.000079 1.440314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499180 0.000000 3 C 2.574934 2.840982 0.000000 4 C 1.542689 2.574936 1.499180 0.000000 5 H 1.109750 2.131792 3.318591 2.178143 0.000000 6 H 1.113552 2.122884 3.311221 2.178588 1.773534 7 H 2.178139 3.318752 2.131806 1.109748 2.277035 8 H 2.178595 3.311064 2.122876 1.113558 2.884653 9 C 2.502248 1.341493 2.439761 2.918267 3.226963 10 H 3.500866 2.129499 3.388749 4.003670 4.142545 11 C 2.918267 2.439760 1.341493 2.502248 3.706945 12 H 4.003669 3.388747 2.129499 3.500865 4.767547 13 H 3.541329 3.929906 1.089068 2.190591 4.205283 14 H 2.190592 1.089068 3.929907 3.541331 2.501518 15 C 3.691733 3.796958 3.255313 3.399071 4.784209 16 H 4.234876 4.217176 3.090083 3.668923 5.324357 17 C 3.399379 3.255346 3.796913 3.691706 4.452971 18 H 3.669431 3.090283 4.216989 4.234912 4.663942 19 O 3.890750 4.481086 3.668201 3.397017 4.862230 20 O 3.397288 3.667956 4.481278 3.890959 4.281753 21 C 3.741750 4.443495 4.443844 3.741825 4.579052 22 H 4.816801 5.476407 5.476734 4.816852 5.615316 23 H 3.304363 4.323264 4.323772 3.304594 3.952690 6 7 8 9 10 6 H 0.000000 7 H 2.884478 0.000000 8 H 2.272822 1.773535 0.000000 9 C 3.202903 3.707128 3.685088 0.000000 10 H 4.118010 4.767766 4.745076 1.087411 0.000000 11 C 3.685271 3.227073 3.202793 1.461758 2.181244 12 H 4.745295 4.142641 4.117916 2.181243 2.445932 13 H 4.203435 2.501433 2.502337 3.444622 4.301535 14 H 2.502242 4.205468 4.203256 2.128207 2.495545 15 C 3.408465 4.452555 2.925561 3.670390 4.297521 16 H 4.186724 4.663289 3.307079 3.757088 4.299049 17 C 2.926264 4.784166 3.408177 3.391988 3.895974 18 H 3.308052 5.324449 4.186505 3.142737 3.374718 19 O 3.417476 4.281272 2.525289 4.629997 5.425766 20 O 2.525875 4.862421 3.417610 4.245702 4.871481 21 C 2.905075 4.578993 2.905125 4.967399 5.761052 22 H 3.920857 5.615220 3.920867 5.980780 6.710144 23 H 2.441536 3.952789 2.441991 5.037930 5.946190 11 12 13 14 15 11 C 0.000000 12 H 1.087411 0.000000 13 H 2.128206 2.495544 0.000000 14 H 3.444622 4.301534 5.018723 0.000000 15 C 3.392137 3.896256 3.670716 4.496854 0.000000 16 H 3.142980 3.375182 3.279666 5.030414 1.068251 17 C 3.670276 4.297392 4.496833 3.670727 1.344447 18 H 3.756752 4.298577 5.030187 3.279970 2.244555 19 O 4.246019 4.872011 3.900696 5.188199 1.405908 20 O 4.629954 5.425723 5.188534 3.900248 2.261041 21 C 4.967586 5.761360 4.901056 4.900456 2.290678 22 H 5.980962 6.710459 5.854473 5.853888 2.982743 23 H 5.038174 5.946566 4.787952 4.787107 3.014048 16 17 18 19 20 16 H 0.000000 17 C 2.244555 0.000000 18 H 2.898490 1.068252 0.000000 19 O 2.068635 2.261041 3.322585 0.000000 20 O 3.322584 1.405905 2.068633 2.332359 0.000000 21 C 3.262420 2.290676 3.262419 1.457286 1.457285 22 H 3.889530 2.982744 3.889534 2.083489 2.083488 23 H 3.917325 3.014044 3.917319 2.083850 2.083850 21 22 23 21 C 0.000000 22 H 1.097913 0.000000 23 H 1.097060 1.863559 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): 1.7733632 0.8185645 0.7866057 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 365.1761865433 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000292 0.000000 -0.000069 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) = -0.578097203274E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-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=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 -0.000138143 -0.000004410 -0.000140689 2 6 -0.000352337 0.000009331 -0.000003351 3 6 -0.000352629 -0.000009291 -0.000002922 4 6 -0.000137657 0.000004385 -0.000140964 5 1 0.000006210 0.000001332 -0.000011436 6 1 -0.000018475 0.000001680 -0.000027541 7 1 0.000006404 -0.000001319 -0.000011520 8 1 -0.000018516 -0.000001779 -0.000027680 9 6 -0.000526855 -0.000006483 0.000119196 10 1 -0.000054131 0.000001600 0.000022740 11 6 -0.000527194 0.000006679 0.000119481 12 1 -0.000054182 -0.000001590 0.000022828 13 1 -0.000029704 -0.000001024 0.000000576 14 1 -0.000029642 0.000001022 0.000000501 15 6 0.000251541 0.000000952 0.000130831 16 1 0.000015566 -0.000001510 0.000019534 17 6 0.000251571 -0.000001121 0.000130939 18 1 0.000015572 0.000001490 0.000019556 19 8 0.000554024 -0.000003631 -0.000043821 20 8 0.000554109 0.000003620 -0.000043593 21 6 0.000495778 0.000000052 -0.000105488 22 1 0.000036565 0.000000005 -0.000019191 23 1 0.000052126 0.000000009 -0.000007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554109 RMS 0.000168671 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007507050 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 10.04873 # 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 -0.924427 -0.770895 1.494686 2 6 0 -1.655309 -1.420423 0.358267 3 6 0 -1.655549 1.420571 0.357482 4 6 0 -0.924404 0.771798 1.494161 5 1 0 -1.354469 -1.137744 2.449696 6 1 0 0.127514 -1.135736 1.475425 7 1 0 -1.354172 1.139305 2.449039 8 1 0 0.127548 1.136601 1.474368 9 6 0 -2.260409 -0.731127 -0.620666 10 1 0 -2.781355 -1.223477 -1.438408 11 6 0 -2.260569 0.730631 -0.621047 12 1 0 -2.781683 1.222439 -1.439008 13 1 0 -1.654897 2.509443 0.378040 14 1 0 -1.654418 -2.509284 0.379394 15 6 0 1.096145 0.672114 -1.236817 16 1 0 0.592979 1.449125 -1.770008 17 6 0 1.096075 -0.672328 -1.236765 18 1 0 0.592824 -1.449326 -1.769895 19 8 0 1.973438 1.166060 -0.255537 20 8 0 1.973325 -1.166291 -0.255460 21 6 0 2.578669 -0.000124 0.374897 22 1 0 3.652533 -0.000185 0.146397 23 1 0 2.309494 -0.000075 1.438424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499173 0.000000 3 C 2.574936 2.840994 0.000000 4 C 1.542693 2.574938 1.499173 0.000000 5 H 1.109757 2.131780 3.318582 2.178154 0.000000 6 H 1.113580 2.123098 3.311166 2.178433 1.773550 7 H 2.178149 3.318767 2.131795 1.109754 2.277049 8 H 2.178441 3.310986 2.123089 1.113587 2.884490 9 C 2.502227 1.341486 2.439761 2.918250 3.226947 10 H 3.500864 2.129509 3.388753 4.003667 4.142549 11 C 2.918250 2.439760 1.341486 2.502226 3.706927 12 H 4.003666 3.388752 2.129510 3.500863 4.767539 13 H 3.541342 3.929916 1.089067 2.190607 4.205234 14 H 2.190607 1.089067 3.929917 3.541345 2.501448 15 C 3.691354 3.807034 3.267078 3.398646 4.782413 16 H 4.229567 4.221215 3.095627 3.662789 5.318867 17 C 3.398966 3.267092 3.807005 3.691313 4.451042 18 H 3.663305 3.095806 4.221045 4.229590 4.657680 19 O 3.900346 4.498273 3.689189 3.407988 4.868344 20 O 3.408272 3.688934 4.498476 3.900539 4.288695 21 C 3.757619 4.465881 4.466238 3.757677 4.590048 22 H 4.833264 5.498650 5.498986 4.833299 5.627548 23 H 3.324993 4.347849 4.348361 3.325206 3.967567 6 7 8 9 10 6 H 0.000000 7 H 2.884290 0.000000 8 H 2.272337 1.773551 0.000000 9 C 3.203043 3.707138 3.685093 0.000000 10 H 4.118209 4.767791 4.745097 1.087426 0.000000 11 C 3.685304 3.227073 3.202917 1.461759 2.181246 12 H 4.745350 4.142658 4.118101 2.181246 2.445916 13 H 4.203401 2.501350 2.502747 3.444613 4.301521 14 H 2.502638 4.205446 4.203195 2.128189 2.495535 15 C 3.400416 4.450602 2.916240 3.689876 4.320753 16 H 4.175045 4.657010 3.292457 3.770453 4.317278 17 C 2.916991 4.782351 3.400076 3.413067 3.921593 18 H 3.293471 5.318948 4.174775 3.158715 3.397937 19 O 3.420809 4.288175 2.529971 4.653827 5.451342 20 O 2.530597 4.868504 3.420894 4.271680 4.899962 21 C 2.917008 4.589946 2.917015 4.994216 5.789173 22 H 3.934660 5.627406 3.934630 6.007125 6.738173 23 H 2.460108 3.967617 2.460532 5.065403 5.974079 11 12 13 14 15 11 C 0.000000 12 H 1.087426 0.000000 13 H 2.128189 2.495535 0.000000 14 H 3.444613 4.301520 5.018728 0.000000 15 C 3.413228 3.921899 3.681273 4.505445 0.000000 16 H 3.158968 3.398425 3.285017 5.033858 1.068276 17 C 3.689778 4.320654 4.505454 3.681249 1.344443 18 H 3.770135 4.316841 5.033660 3.285278 2.244552 19 O 4.272003 4.900507 3.920576 5.203137 1.405894 20 O 4.653798 5.451324 5.203494 3.920101 2.261027 21 C 4.994410 5.789499 4.921486 4.920867 2.290722 22 H 6.007315 6.738506 5.875433 5.874827 2.983352 23 H 5.065652 5.974467 4.810249 4.809394 3.013465 16 17 18 19 20 16 H 0.000000 17 C 2.244552 0.000000 18 H 2.898451 1.068276 0.000000 19 O 2.068674 2.261028 3.322592 0.000000 20 O 3.322591 1.405890 2.068672 2.332352 0.000000 21 C 3.262500 2.290720 3.262499 1.457305 1.457305 22 H 3.890241 2.983353 3.890245 2.083516 2.083515 23 H 3.916713 3.013462 3.916707 2.083822 2.083822 21 22 23 21 C 0.000000 22 H 1.097905 0.000000 23 H 1.097062 1.863622 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): 1.7781057 0.8121619 0.7797783 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 364.8067166352 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000268 0.000000 -0.000095 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) = -0.579102958105E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-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=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-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 -0.000106173 -0.000005044 -0.000150818 2 6 -0.000316857 0.000011441 -0.000014667 3 6 -0.000317164 -0.000011398 -0.000014200 4 6 -0.000105712 0.000005042 -0.000151090 5 1 0.000009033 0.000001564 -0.000013502 6 1 -0.000016928 0.000001753 -0.000028006 7 1 0.000009229 -0.000001557 -0.000013601 8 1 -0.000016990 -0.000001849 -0.000028143 9 6 -0.000489715 -0.000007899 0.000112400 10 1 -0.000050331 0.000001887 0.000023113 11 6 -0.000490073 0.000008101 0.000112696 12 1 -0.000050378 -0.000001881 0.000023209 13 1 -0.000026476 -0.000001220 -0.000000397 14 1 -0.000026411 0.000001218 -0.000000478 15 6 0.000215381 0.000000911 0.000141810 16 1 0.000012917 -0.000001783 0.000020780 17 6 0.000215409 -0.000001097 0.000141923 18 1 0.000012924 0.000001761 0.000020803 19 8 0.000497924 -0.000004559 -0.000027016 20 8 0.000498019 0.000004544 -0.000026784 21 6 0.000459955 0.000000051 -0.000099941 22 1 0.000031986 0.000000004 -0.000019432 23 1 0.000050433 0.000000009 -0.000008660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498019 RMS 0.000154296 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009621005 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30638 # 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 -0.927271 -0.770899 1.489963 2 6 0 -1.664732 -1.420427 0.357811 3 6 0 -1.664984 1.420577 0.357039 4 6 0 -0.927234 0.771798 1.489430 5 1 0 -1.351817 -1.137735 2.447443 6 1 0 0.124651 -1.135531 1.464832 7 1 0 -1.351462 1.139311 2.446789 8 1 0 0.124703 1.136371 1.463725 9 6 0 -2.275550 -0.731125 -0.617552 10 1 0 -2.801274 -1.223465 -1.432257 11 6 0 -2.275721 0.730635 -0.617924 12 1 0 -2.801629 1.222437 -1.432834 13 1 0 -1.664399 2.509447 0.377680 14 1 0 -1.663892 -2.509286 0.379008 15 6 0 1.102273 0.672109 -1.232452 16 1 0 0.596338 1.449099 -1.763096 17 6 0 1.102204 -0.672329 -1.232396 18 1 0 0.596185 -1.449310 -1.762975 19 8 0 1.984782 1.166055 -0.255876 20 8 0 1.984672 -1.166287 -0.255793 21 6 0 2.592745 -0.000123 0.371983 22 1 0 3.665617 -0.000183 0.138900 23 1 0 2.327986 -0.000072 1.436621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499167 0.000000 3 C 2.574938 2.841004 0.000000 4 C 1.542697 2.574940 1.499166 0.000000 5 H 1.109764 2.131758 3.318558 2.178159 0.000000 6 H 1.113610 2.123335 3.311146 2.178296 1.773552 7 H 2.178154 3.318768 2.131775 1.109762 2.277046 8 H 2.178305 3.310942 2.123324 1.113618 2.884332 9 C 2.502210 1.341481 2.439762 2.918237 3.226889 10 H 3.500867 2.129522 3.388759 4.003668 4.142505 11 C 2.918237 2.439761 1.341481 2.502209 3.706869 12 H 4.003667 3.388757 2.129523 3.500866 4.767486 13 H 3.541355 3.929924 1.089065 2.190621 4.205182 14 H 2.190621 1.089066 3.929925 3.541358 2.501393 15 C 3.689561 3.816275 3.277864 3.396686 4.779092 16 H 4.222815 4.224318 3.099897 3.654988 5.311841 17 C 3.397017 3.277857 3.816266 3.689507 4.447476 18 H 3.655511 3.100051 4.224168 4.222827 4.649668 19 O 3.908938 4.515026 3.709614 3.417802 4.873221 20 O 3.418100 3.709345 4.515242 3.909114 4.294236 21 C 3.772862 4.488159 4.488526 3.772903 4.600137 22 H 4.849123 5.520655 5.521001 4.849141 5.638975 23 H 3.345702 4.372989 4.373505 3.345897 3.982084 6 7 8 9 10 6 H 0.000000 7 H 2.884104 0.000000 8 H 2.271902 1.773552 0.000000 9 C 3.203253 3.707109 3.685168 0.000000 10 H 4.118481 4.767773 4.745194 1.087441 0.000000 11 C 3.685408 3.227032 3.203110 1.461760 2.181250 12 H 4.745482 4.142629 4.118359 2.181249 2.445902 13 H 4.203387 2.501282 2.503141 3.444604 4.301510 14 H 2.503018 4.205424 4.203153 2.128172 2.495526 15 C 3.390966 4.447011 2.905262 3.709023 4.344053 16 H 4.162010 4.648981 3.276066 3.783304 4.335415 17 C 2.906064 4.779008 3.390571 3.433761 3.947256 18 H 3.277124 5.311911 4.161686 3.174058 3.420980 19 O 3.423190 4.293675 2.533339 4.677663 5.477226 20 O 2.534004 4.873348 3.423224 4.297642 4.928753 21 C 2.928303 4.599988 2.928267 5.021338 5.817841 22 H 3.947854 5.638783 3.947783 6.033570 6.766508 23 H 2.478861 3.982081 2.479253 5.093781 6.003037 11 12 13 14 15 11 C 0.000000 12 H 1.087441 0.000000 13 H 2.128171 2.495526 0.000000 14 H 3.444604 4.301508 5.018733 0.000000 15 C 3.433935 3.947590 3.690909 4.513285 0.000000 16 H 3.174324 3.421496 3.289102 5.036473 1.068301 17 C 3.708943 4.343987 4.513329 3.690843 1.344438 18 H 3.783008 4.335016 5.036308 3.289314 2.244548 19 O 4.297971 4.929315 3.939876 5.217666 1.405883 20 O 4.677649 5.477235 5.218048 3.939370 2.261015 21 C 5.021541 5.818186 4.941785 4.941144 2.290767 22 H 6.033769 6.766862 5.896128 5.895499 2.983843 23 H 5.094036 6.003437 4.833030 4.832162 3.012996 16 17 18 19 20 16 H 0.000000 17 C 2.244549 0.000000 18 H 2.898409 1.068301 0.000000 19 O 2.068720 2.261016 3.322602 0.000000 20 O 3.322601 1.405879 2.068717 2.332342 0.000000 21 C 3.262583 2.290765 3.262581 1.457325 1.457325 22 H 3.890820 2.983843 3.890824 2.083546 2.083545 23 H 3.916233 3.012992 3.916227 2.083791 2.083792 21 22 23 21 C 0.000000 22 H 1.097899 0.000000 23 H 1.097064 1.863688 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): 1.7833290 0.8060402 0.7731501 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 364.4595175620 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000245 0.000000 -0.000119 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) = -0.580028694117E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080750 -0.000005635 -0.000156789 2 6 -0.000285768 0.000013481 -0.000023179 3 6 -0.000286101 -0.000013431 -0.000022671 4 6 -0.000080325 0.000005654 -0.000157047 5 1 0.000011132 0.000001779 -0.000015227 6 1 -0.000015882 0.000001813 -0.000027927 7 1 0.000011326 -0.000001779 -0.000015342 8 1 -0.000015963 -0.000001907 -0.000028058 9 6 -0.000454445 -0.000009281 0.000106978 10 1 -0.000046536 0.000002166 0.000023474 11 6 -0.000454812 0.000009491 0.000107282 12 1 -0.000046582 -0.000002163 0.000023579 13 1 -0.000023655 -0.000001411 -0.000001123 14 1 -0.000023589 0.000001410 -0.000001210 15 6 0.000186186 0.000000867 0.000147502 16 1 0.000010954 -0.000002017 0.000021403 17 6 0.000186220 -0.000001072 0.000147624 18 1 0.000010960 0.000001994 0.000021429 19 8 0.000448294 -0.000005393 -0.000014260 20 8 0.000448393 0.000005368 -0.000014014 21 6 0.000425041 0.000000053 -0.000093915 22 1 0.000027618 0.000000004 -0.000019089 23 1 0.000048284 0.000000009 -0.000009420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454812 RMS 0.000141558 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011949672 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.56405 # 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 -0.929569 -0.770902 1.484729 2 6 0 -1.673928 -1.420430 0.357109 3 6 0 -1.674194 1.420583 0.356351 4 6 0 -0.929518 0.771799 1.484189 5 1 0 -1.348341 -1.137716 2.444768 6 1 0 0.122285 -1.135351 1.453464 7 1 0 -1.347927 1.139308 2.444117 8 1 0 0.122355 1.136166 1.452304 9 6 0 -2.290832 -0.731122 -0.614407 10 1 0 -2.821606 -1.223454 -1.425855 11 6 0 -2.291016 0.730640 -0.614767 12 1 0 -2.821992 1.222436 -1.426407 13 1 0 -1.673619 2.509450 0.377046 14 1 0 -1.673080 -2.509287 0.378343 15 6 0 1.108000 0.672103 -1.227629 16 1 0 0.599187 1.449072 -1.755598 17 6 0 1.107932 -0.672330 -1.227569 18 1 0 0.599036 -1.449293 -1.755468 19 8 0 1.995890 1.166049 -0.255955 20 8 0 1.995782 -1.166282 -0.255866 21 6 0 2.606849 -0.000121 0.369050 22 1 0 3.678607 -0.000181 0.130919 23 1 0 2.346974 -0.000067 1.434892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499161 0.000000 3 C 2.574939 2.841013 0.000000 4 C 1.542701 2.574941 1.499160 0.000000 5 H 1.109773 2.131725 3.318518 2.178158 0.000000 6 H 1.113642 2.123593 3.311162 2.178177 1.773536 7 H 2.178152 3.318755 2.131744 1.109771 2.277024 8 H 2.178188 3.310931 2.123581 1.113650 2.884176 9 C 2.502198 1.341477 2.439764 2.918228 3.226788 10 H 3.500872 2.129536 3.388766 4.003671 4.142413 11 C 2.918227 2.439763 1.341477 2.502196 3.706770 12 H 4.003670 3.388764 2.129537 3.500871 4.767386 13 H 3.541367 3.929931 1.089064 2.190635 4.205128 14 H 2.190635 1.089065 3.929931 3.541370 2.501354 15 C 3.686576 3.824815 3.287828 3.393431 4.774470 16 H 4.214867 4.226656 3.103128 3.645800 5.303529 17 C 3.393773 3.287796 3.824828 3.686508 4.442513 18 H 3.646331 3.103253 4.226528 4.214867 4.640187 19 O 3.916641 4.531367 3.729507 3.426594 4.877000 20 O 3.426905 3.729222 4.531600 3.916800 4.298534 21 C 3.787493 4.510263 4.510642 3.787518 4.609367 22 H 4.864371 5.542373 5.542731 4.864372 5.649610 23 H 3.366364 4.398488 4.399010 3.366542 3.996179 6 7 8 9 10 6 H 0.000000 7 H 2.883919 0.000000 8 H 2.271518 1.773536 0.000000 9 C 3.203534 3.707041 3.685313 0.000000 10 H 4.118827 4.767710 4.745367 1.087455 0.000000 11 C 3.685583 3.226949 3.203372 1.461762 2.181254 12 H 4.745692 4.142552 4.118689 2.181254 2.445890 13 H 4.203394 2.501230 2.503520 3.444596 4.301499 14 H 2.503382 4.205400 4.203130 2.128154 2.495518 15 C 3.380353 4.442024 2.892904 3.727887 4.367405 16 H 4.147862 4.639484 3.258208 3.795758 4.353498 17 C 2.893757 4.774364 3.379903 3.454131 3.972949 18 H 3.259309 5.303587 4.147484 3.188907 3.443899 19 O 3.424756 4.297932 2.535582 4.701461 5.503331 20 O 2.536288 4.877093 3.424739 4.323537 4.957758 21 C 2.939007 4.609171 2.938929 5.048647 5.846910 22 H 3.960450 5.649368 3.960338 6.060033 6.795051 23 H 2.497690 3.996123 2.498051 5.122823 6.032807 11 12 13 14 15 11 C 0.000000 12 H 1.087455 0.000000 13 H 2.128154 2.495517 0.000000 14 H 3.444596 4.301498 5.018737 0.000000 15 C 3.454321 3.973312 3.699760 4.520486 0.000000 16 H 3.189187 3.444444 3.292145 5.038403 1.068327 17 C 3.727827 4.367376 4.520569 3.699647 1.344433 18 H 3.795485 4.353143 5.038276 3.292301 2.244545 19 O 4.323874 4.958338 3.958625 5.231804 1.405874 20 O 4.701463 5.503370 5.232216 3.958084 2.261004 21 C 5.048860 5.847275 4.961897 4.961229 2.290812 22 H 6.060243 6.795428 5.916515 5.915859 2.984233 23 H 5.123083 6.033221 4.856118 4.855236 3.012622 16 17 18 19 20 16 H 0.000000 17 C 2.244545 0.000000 18 H 2.898365 1.068327 0.000000 19 O 2.068770 2.261005 3.322613 0.000000 20 O 3.322612 1.405871 2.068768 2.332331 0.000000 21 C 3.262667 2.290810 3.262666 1.457345 1.457345 22 H 3.891287 2.984233 3.891291 2.083579 2.083578 23 H 3.915864 3.012617 3.915857 2.083759 2.083760 21 22 23 21 C 0.000000 22 H 1.097894 0.000000 23 H 1.097067 1.863758 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): 1.7889746 0.8001720 0.7667105 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 364.1322633245 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000226 0.000000 -0.000138 Rot= 1.000000 0.000000 -0.000095 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) = -0.580882154854E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 -0.000061208 -0.000006149 -0.000158836 2 6 -0.000258440 0.000015374 -0.000029187 3 6 -0.000258788 -0.000015314 -0.000028634 4 6 -0.000060834 0.000006189 -0.000159073 5 1 0.000012538 0.000001967 -0.000016580 6 1 -0.000015220 0.000001849 -0.000027332 7 1 0.000012726 -0.000001975 -0.000016706 8 1 -0.000015320 -0.000001939 -0.000027453 9 6 -0.000420629 -0.000010573 0.000102555 10 1 -0.000042744 0.000002423 0.000023754 11 6 -0.000421012 0.000010790 0.000102864 12 1 -0.000042783 -0.000002424 0.000023867 13 1 -0.000021181 -0.000001588 -0.000001637 14 1 -0.000021113 0.000001588 -0.000001731 15 6 0.000163002 0.000000820 0.000148343 16 1 0.000009561 -0.000002195 0.000021429 17 6 0.000163032 -0.000001049 0.000148479 18 1 0.000009569 0.000002170 0.000021457 19 8 0.000404190 -0.000006064 -0.000004975 20 8 0.000404290 0.000006031 -0.000004703 21 6 0.000391053 0.000000054 -0.000087499 22 1 0.000023575 0.000000004 -0.000018286 23 1 0.000045737 0.000000011 -0.000010115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421012 RMS 0.000130047 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014403886 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82174 # 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 -0.931416 -0.770905 1.479070 2 6 0 -1.682924 -1.420432 0.356208 3 6 0 -1.683206 1.420588 0.355467 4 6 0 -0.931352 0.771799 1.478522 5 1 0 -1.344192 -1.137688 2.441726 6 1 0 0.120318 -1.135196 1.441468 7 1 0 -1.343718 1.139294 2.441079 8 1 0 0.120403 1.135987 1.440255 9 6 0 -2.306222 -0.731120 -0.611210 10 1 0 -2.842267 -1.223443 -1.419209 11 6 0 -2.306420 0.730645 -0.611558 12 1 0 -2.842685 1.222438 -1.419734 13 1 0 -1.682584 2.509453 0.376183 14 1 0 -1.682009 -2.509288 0.377446 15 6 0 1.113428 0.672096 -1.222466 16 1 0 0.601676 1.449042 -1.747675 17 6 0 1.113361 -0.672333 -1.222401 18 1 0 0.601528 -1.449277 -1.747533 19 8 0 2.006781 1.166043 -0.255822 20 8 0 2.006676 -1.166276 -0.255725 21 6 0 2.620922 -0.000119 0.366122 22 1 0 3.691466 -0.000179 0.122614 23 1 0 2.366266 -0.000062 1.433226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499155 0.000000 3 C 2.574939 2.841020 0.000000 4 C 1.542704 2.574942 1.499155 0.000000 5 H 1.109784 2.131682 3.318461 2.178151 0.000000 6 H 1.113673 2.123871 3.311213 2.178076 1.773504 7 H 2.178145 3.318726 2.131703 1.109781 2.276982 8 H 2.178088 3.310955 2.123858 1.113682 2.884022 9 C 2.502188 1.341474 2.439766 2.918221 3.226642 10 H 3.500881 2.129552 3.388775 4.003678 4.142271 11 C 2.918221 2.439765 1.341474 2.502187 3.706629 12 H 4.003677 3.388772 2.129552 3.500879 4.767237 13 H 3.541379 3.929936 1.089063 2.190649 4.205071 14 H 2.190649 1.089064 3.929937 3.541382 2.501332 15 C 3.682654 3.832815 3.297161 3.389160 4.768807 16 H 4.205998 4.228428 3.105592 3.635544 5.294210 17 C 3.389510 3.297100 3.832854 3.682575 4.436435 18 H 3.636079 3.105685 4.228325 4.205988 4.629558 19 O 3.923598 4.547346 3.748929 3.434531 4.879853 20 O 3.434853 3.748626 4.547598 3.923742 4.301787 21 C 3.801562 4.532160 4.532553 3.801571 4.617827 22 H 4.879040 5.563789 5.564162 4.879025 5.659511 23 H 3.386888 4.424178 4.424707 3.387050 4.009834 6 7 8 9 10 6 H 0.000000 7 H 2.883736 0.000000 8 H 2.271184 1.773502 0.000000 9 C 3.203883 3.706930 3.685527 0.000000 10 H 4.119244 4.767599 4.745615 1.087469 0.000000 11 C 3.685829 3.226822 3.203703 1.461765 2.181259 12 H 4.745977 4.142426 4.119090 2.181259 2.445880 13 H 4.203422 2.501192 2.503881 3.444588 4.301490 14 H 2.503728 4.205374 4.203128 2.128137 2.495510 15 C 3.368845 4.435922 2.879475 3.746553 4.390820 16 H 4.132871 4.628841 3.239217 3.807956 4.371591 17 C 2.880377 4.768681 3.368341 3.474272 3.998681 18 H 3.240360 5.294256 4.132440 3.203434 3.466774 19 O 3.425673 4.301144 2.536928 4.725201 5.529591 20 O 2.537670 4.879912 3.425607 4.349347 4.986904 21 C 2.949201 4.617584 2.949083 5.076051 5.876254 22 H 3.972497 5.659219 3.972347 6.086464 6.823728 23 H 2.516521 4.009723 2.516854 5.152311 6.063156 11 12 13 14 15 11 C 0.000000 12 H 1.087469 0.000000 13 H 2.128136 2.495509 0.000000 14 H 3.444588 4.301488 5.018742 0.000000 15 C 3.474477 3.999077 3.707997 4.527183 0.000000 16 H 3.203729 3.467351 3.294403 5.039814 1.068353 17 C 3.746515 4.390831 4.527311 3.707830 1.344429 18 H 3.807710 4.371283 5.039730 3.294495 2.244540 19 O 4.349692 4.987504 3.976883 5.245594 1.405868 20 O 4.725221 5.529663 5.246039 3.976302 2.260994 21 C 5.076275 5.876643 4.981788 4.981091 2.290857 22 H 6.086686 6.824131 5.936578 5.935891 2.984539 23 H 5.152578 6.063584 4.879364 4.878464 3.012325 16 17 18 19 20 16 H 0.000000 17 C 2.244541 0.000000 18 H 2.898319 1.068354 0.000000 19 O 2.068824 2.260995 3.322624 0.000000 20 O 3.322623 1.405864 2.068821 2.332319 0.000000 21 C 3.262753 2.290855 3.262751 1.457366 1.457365 22 H 3.891660 2.984540 3.891664 2.083614 2.083613 23 H 3.915585 3.012320 3.915578 2.083725 2.083726 21 22 23 21 C 0.000000 22 H 1.097889 0.000000 23 H 1.097069 1.863829 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): 1.7949773 0.7945200 0.7604401 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 363.8218165827 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000209 0.000000 -0.000155 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) = -0.581668742025E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046870 -0.000006565 -0.000157226 2 6 -0.000234294 0.000017058 -0.000032966 3 6 -0.000234652 -0.000016988 -0.000032370 4 6 -0.000046559 0.000006622 -0.000157428 5 1 0.000013297 0.000002120 -0.000017538 6 1 -0.000014837 0.000001859 -0.000026264 7 1 0.000013474 -0.000002136 -0.000017673 8 1 -0.000014952 -0.000001942 -0.000026371 9 6 -0.000387902 -0.000011744 0.000098772 10 1 -0.000038949 0.000002649 0.000023893 11 6 -0.000388293 0.000011971 0.000099086 12 1 -0.000038984 -0.000002653 0.000024012 13 1 -0.000019001 -0.000001745 -0.000001968 14 1 -0.000018931 0.000001746 -0.000002067 15 6 0.000144884 0.000000773 0.000144822 16 1 0.000008629 -0.000002305 0.000020893 17 6 0.000144915 -0.000001028 0.000144974 18 1 0.000008636 0.000002279 0.000020924 19 8 0.000364773 -0.000006531 0.000001345 20 8 0.000364873 0.000006490 0.000001657 21 6 0.000357963 0.000000054 -0.000080762 22 1 0.000019942 0.000000004 -0.000017120 23 1 0.000042838 0.000000012 -0.000010627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388293 RMS 0.000119423 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016979147 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.07944 # 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 -0.932921 -0.770908 1.473075 2 6 0 -1.691757 -1.420433 0.355159 3 6 0 -1.692058 1.420592 0.354437 4 6 0 -0.932845 0.771800 1.472520 5 1 0 -1.339533 -1.137651 2.438380 6 1 0 0.118640 -1.135066 1.428995 7 1 0 -1.339001 1.139269 2.437738 8 1 0 0.118738 1.135834 1.427733 9 6 0 -2.321697 -0.731117 -0.607941 10 1 0 -2.863184 -1.223432 -1.412326 11 6 0 -2.321909 0.730651 -0.608275 12 1 0 -2.863636 1.222441 -1.412820 13 1 0 -1.691332 2.509457 0.375142 14 1 0 -1.690717 -2.509289 0.376365 15 6 0 1.118672 0.672089 -1.217083 16 1 0 0.603970 1.449009 -1.739491 17 6 0 1.118607 -0.672336 -1.217011 18 1 0 0.603824 -1.449261 -1.739335 19 8 0 2.017490 1.166036 -0.255526 20 8 0 2.017387 -1.166270 -0.255419 21 6 0 2.634917 -0.000116 0.363222 22 1 0 3.704173 -0.000176 0.114136 23 1 0 2.385691 -0.000055 1.431609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499150 0.000000 3 C 2.574939 2.841025 0.000000 4 C 1.542708 2.574942 1.499149 0.000000 5 H 1.109797 2.131627 3.318388 2.178137 0.000000 6 H 1.113703 2.124169 3.311297 2.177992 1.773453 7 H 2.178130 3.318681 2.131651 1.109793 2.276919 8 H 2.178005 3.311013 2.124155 1.113712 2.883869 9 C 2.502181 1.341471 2.439768 2.918217 3.226452 10 H 3.500890 2.129567 3.388783 4.003686 4.142078 11 C 2.918216 2.439767 1.341471 2.502180 3.706443 12 H 4.003684 3.388781 2.129567 3.500889 4.767039 13 H 3.541390 3.929941 1.089062 2.190662 4.205011 14 H 2.190661 1.089063 3.929942 3.541394 2.501325 15 C 3.678072 3.840456 3.306075 3.384173 4.762388 16 H 4.196504 4.229849 3.107585 3.624559 5.284186 17 C 3.384530 3.305981 3.840525 3.677983 4.429543 18 H 3.625096 3.107641 4.229777 4.196484 4.618121 19 O 3.929979 4.563033 3.767970 3.441808 4.881978 20 O 3.442139 3.767646 4.563306 3.930109 4.304218 21 C 3.815149 4.553842 4.554251 3.815144 4.625638 22 H 4.893197 5.584915 5.585305 4.893167 5.668768 23 H 3.407215 4.449921 4.450457 3.407361 4.023059 6 7 8 9 10 6 H 0.000000 7 H 2.883553 0.000000 8 H 2.270900 1.773450 0.000000 9 C 3.204299 3.706777 3.685810 0.000000 10 H 4.119732 4.767439 4.745938 1.087482 0.000000 11 C 3.686143 3.226650 3.204101 1.461768 2.181265 12 H 4.746338 4.142249 4.119563 2.181264 2.445873 13 H 4.203470 2.501171 2.504225 3.444580 4.301481 14 H 2.504056 4.205346 4.203145 2.128119 2.495500 15 C 3.356724 4.429009 2.865305 3.765126 4.414328 16 H 4.117317 4.617393 3.219447 3.820063 4.389776 17 C 2.866252 4.762240 3.356171 3.494297 4.024488 18 H 3.220627 5.284221 4.116837 3.217834 3.489710 19 O 3.426122 4.303536 2.537624 4.748887 5.555962 20 O 2.538398 4.882002 3.426011 4.375075 5.016141 21 C 2.958992 4.625348 2.958839 5.103484 5.905776 22 H 3.984078 5.668427 3.983892 6.112837 6.852489 23 H 2.535305 4.022895 2.535613 5.182057 6.093874 11 12 13 14 15 11 C 0.000000 12 H 1.087482 0.000000 13 H 2.128118 2.495499 0.000000 14 H 3.444580 4.301479 5.018746 0.000000 15 C 3.494521 4.024919 3.715807 4.533531 0.000000 16 H 3.218145 3.490321 3.296155 5.040889 1.068379 17 C 3.765114 4.414383 4.533709 3.715581 1.344425 18 H 3.819847 4.389519 5.040853 3.296174 2.244535 19 O 4.375429 5.016762 3.994733 5.259097 1.405862 20 O 4.748928 5.556070 5.259580 3.994107 2.260985 21 C 5.103720 5.906188 5.001454 5.000723 2.290900 22 H 6.113072 6.852919 5.956330 5.955607 2.984778 23 H 5.182331 6.094317 4.902641 4.901724 3.012089 16 17 18 19 20 16 H 0.000000 17 C 2.244536 0.000000 18 H 2.898270 1.068380 0.000000 19 O 2.068880 2.260985 3.322637 0.000000 20 O 3.322636 1.405858 2.068877 2.332306 0.000000 21 C 3.262838 2.290898 3.262837 1.457387 1.457386 22 H 3.891957 2.984779 3.891961 2.083650 2.083649 23 H 3.915379 3.012084 3.915371 2.083690 2.083691 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.097071 1.863902 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): 1.8012661 0.7890396 0.7543125 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 363.5244317091 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000197 0.000000 -0.000167 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) = -0.582392036567E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037024 -0.000006867 -0.000152281 2 6 -0.000212808 0.000018483 -0.000034777 3 6 -0.000213177 -0.000018402 -0.000034139 4 6 -0.000036789 0.000006938 -0.000152443 5 1 0.000013472 0.000002233 -0.000018099 6 1 -0.000014643 0.000001842 -0.000024780 7 1 0.000013632 -0.000002259 -0.000018235 8 1 -0.000014769 -0.000001915 -0.000024870 9 6 -0.000355960 -0.000012752 0.000095308 10 1 -0.000035157 0.000002837 0.000023844 11 6 -0.000356353 0.000012987 0.000095618 12 1 -0.000035186 -0.000002843 0.000023968 13 1 -0.000017071 -0.000001878 -0.000002137 14 1 -0.000017003 0.000001881 -0.000002243 15 6 0.000130935 0.000000725 0.000137480 16 1 0.000008054 -0.000002342 0.000019849 17 6 0.000130965 -0.000001011 0.000137655 18 1 0.000008062 0.000002314 0.000019885 19 8 0.000329292 -0.000006771 0.000005165 20 8 0.000329381 0.000006720 0.000005519 21 6 0.000325746 0.000000063 -0.000073735 22 1 0.000016766 0.000000002 -0.000015678 23 1 0.000039636 0.000000014 -0.000010876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356353 RMS 0.000109422 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019721383 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.33715 # 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 -0.934196 -0.770910 1.466835 2 6 0 -1.700475 -1.420433 0.354015 3 6 0 -1.700797 1.420597 0.353314 4 6 0 -0.934111 0.771800 1.466276 5 1 0 -1.334533 -1.137604 2.434796 6 1 0 0.117136 -1.134958 1.416199 7 1 0 -1.333947 1.139231 2.434160 8 1 0 0.117243 1.135708 1.414890 9 6 0 -2.337242 -0.731113 -0.604580 10 1 0 -2.884290 -1.223422 -1.405214 11 6 0 -2.337471 0.730658 -0.604898 12 1 0 -2.884779 1.222446 -1.405675 13 1 0 -1.699915 2.509462 0.373973 14 1 0 -1.699256 -2.509289 0.375152 15 6 0 1.123854 0.672080 -1.211600 16 1 0 0.606239 1.448975 -1.731215 17 6 0 1.123790 -0.672341 -1.211521 18 1 0 0.606095 -1.449245 -1.731042 19 8 0 2.028061 1.166028 -0.255119 20 8 0 2.027961 -1.166265 -0.254998 21 6 0 2.648805 -0.000114 0.360370 22 1 0 3.716723 -0.000174 0.105633 23 1 0 2.405092 -0.000047 1.430031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499144 0.000000 3 C 2.574939 2.841030 0.000000 4 C 1.542710 2.574942 1.499143 0.000000 5 H 1.109811 2.131562 3.318299 2.178117 0.000000 6 H 1.113729 2.124486 3.311414 2.177924 1.773383 7 H 2.178108 3.318618 2.131587 1.109808 2.276835 8 H 2.177938 3.311104 2.124470 1.113738 2.883714 9 C 2.502176 1.341469 2.439771 2.918214 3.226215 10 H 3.500900 2.129582 3.388792 4.003695 4.141834 11 C 2.918213 2.439769 1.341469 2.502174 3.706215 12 H 4.003693 3.388790 2.129582 3.500899 4.766793 13 H 3.541400 3.929946 1.089061 2.190674 4.204948 14 H 2.190673 1.089062 3.929947 3.541404 2.501335 15 C 3.673120 3.847934 3.314798 3.378785 4.755505 16 H 4.186688 4.231148 3.109418 3.613197 5.273769 17 C 3.379144 3.314667 3.848037 3.673023 4.422154 18 H 3.613732 3.109430 4.231109 4.186660 4.606231 19 O 3.935966 4.578516 3.786737 3.448634 4.883585 20 O 3.448969 3.786388 4.578813 3.936083 4.306063 21 C 3.828354 4.575324 4.575752 3.828337 4.632937 22 H 4.906930 5.605789 5.606199 4.906888 5.677494 23 H 3.427307 4.475600 4.476145 3.427439 4.035887 6 7 8 9 10 6 H 0.000000 7 H 2.883370 0.000000 8 H 2.270666 1.773380 0.000000 9 C 3.204779 3.706579 3.686160 0.000000 10 H 4.120286 4.767230 4.746333 1.087495 0.000000 11 C 3.686523 3.226432 3.204563 1.461772 2.181272 12 H 4.746769 4.142021 4.120102 2.181271 2.445868 13 H 4.203535 2.501167 2.504550 3.444572 4.301473 14 H 2.504365 4.205313 4.203180 2.128100 2.495489 15 C 3.344278 4.421604 2.850731 3.783730 4.437976 16 H 4.101481 4.605498 3.199255 3.832254 4.408148 17 C 2.851715 4.755339 3.343682 3.514339 4.050422 18 H 3.200466 5.273792 4.100957 3.232316 3.512826 19 O 3.426292 4.305350 2.537927 4.772541 5.582418 20 O 2.538727 4.883575 3.426142 4.400746 5.045441 21 C 2.968501 4.632605 2.968318 5.130902 5.935395 22 H 3.995291 5.677108 3.995077 6.139151 6.881306 23 H 2.554009 4.035672 2.554295 5.211894 6.124772 11 12 13 14 15 11 C 0.000000 12 H 1.087495 0.000000 13 H 2.128099 2.495488 0.000000 14 H 3.444572 4.301472 5.018751 0.000000 15 C 3.514582 4.050889 3.723397 4.539696 0.000000 16 H 3.232645 3.513473 3.297695 5.041819 1.068405 17 C 3.783745 4.438078 4.539930 3.723103 1.344421 18 H 3.832070 4.407947 5.041838 3.297633 2.244531 19 O 4.401109 5.046084 4.012278 5.272389 1.405857 20 O 4.772603 5.582563 5.272914 4.011601 2.260976 21 C 5.131152 5.935833 5.020908 5.020141 2.290941 22 H 6.139400 6.881765 5.975805 5.975042 2.984963 23 H 5.212175 6.125231 4.925848 4.924910 3.011900 16 17 18 19 20 16 H 0.000000 17 C 2.244531 0.000000 18 H 2.898220 1.068406 0.000000 19 O 2.068937 2.260976 3.322649 0.000000 20 O 3.322648 1.405853 2.068934 2.332293 0.000000 21 C 3.262923 2.290939 3.262921 1.457407 1.457407 22 H 3.892192 2.984963 3.892197 2.083687 2.083685 23 H 3.915229 3.011895 3.915221 2.083654 2.083655 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097073 1.863976 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): 1.8077662 0.7836821 0.7482977 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 363.2359782135 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 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) = -0.583054341856E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030921 -0.000007058 -0.000144406 2 6 -0.000193512 0.000019618 -0.000034889 3 6 -0.000193881 -0.000019520 -0.000034214 4 6 -0.000030763 0.000007132 -0.000144512 5 1 0.000013145 0.000002305 -0.000018276 6 1 -0.000014561 0.000001803 -0.000022956 7 1 0.000013281 -0.000002339 -0.000018407 8 1 -0.000014693 -0.000001862 -0.000023027 9 6 -0.000324602 -0.000013575 0.000091873 10 1 -0.000031380 0.000002982 0.000023574 11 6 -0.000324991 0.000013813 0.000092178 12 1 -0.000031401 -0.000002989 0.000023700 13 1 -0.000015353 -0.000001983 -0.000002168 14 1 -0.000015286 0.000001988 -0.000002279 15 6 0.000120274 0.000000676 0.000126942 16 1 0.000007738 -0.000002304 0.000018364 17 6 0.000120300 -0.000000989 0.000127132 18 1 0.000007746 0.000002273 0.000018406 19 8 0.000297074 -0.000006770 0.000006930 20 8 0.000297152 0.000006716 0.000007341 21 6 0.000294377 0.000000066 -0.000066457 22 1 0.000014072 0.000000002 -0.000014037 23 1 0.000036185 0.000000015 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324991 RMS 0.000099856 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022496854 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59487 # OF POINTS ALONG THE PATH = 65 # 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 -0.935360 -0.770913 1.460444 2 6 0 -1.709132 -1.420433 0.352827 3 6 0 -1.709477 1.420602 0.352152 4 6 0 -0.935267 0.771800 1.459883 5 1 0 -1.329358 -1.137549 2.431042 6 1 0 0.115689 -1.134872 1.403223 7 1 0 -1.328725 1.139180 2.430415 8 1 0 0.115800 1.135606 1.401874 9 6 0 -2.352851 -0.731109 -0.601108 10 1 0 -2.905532 -1.223411 -1.397885 11 6 0 -2.353097 0.730667 -0.601408 12 1 0 -2.906057 1.222454 -1.398310 13 1 0 -1.708388 2.509467 0.372730 14 1 0 -1.707681 -2.509289 0.373859 15 6 0 1.129098 0.672071 -1.206142 16 1 0 0.608652 1.448938 -1.723017 17 6 0 1.129035 -0.672347 -1.206053 18 1 0 0.608510 -1.449232 -1.722822 19 8 0 2.038542 1.166021 -0.254648 20 8 0 2.038444 -1.166260 -0.254512 21 6 0 2.662561 -0.000110 0.357589 22 1 0 3.729123 -0.000171 0.097247 23 1 0 2.424327 -0.000036 1.428485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499138 0.000000 3 C 2.574938 2.841035 0.000000 4 C 1.542713 2.574941 1.499137 0.000000 5 H 1.109828 2.131486 3.318194 2.178089 0.000000 6 H 1.113752 2.124818 3.311559 2.177869 1.773297 7 H 2.178081 3.318539 2.131513 1.109824 2.276730 8 H 2.177885 3.311225 2.124801 1.113761 2.883558 9 C 2.502171 1.341467 2.439773 2.918212 3.225936 10 H 3.500911 2.129596 3.388802 4.003704 4.141543 11 C 2.918211 2.439771 1.341467 2.502170 3.705945 12 H 4.003702 3.388799 2.129597 3.500909 4.766501 13 H 3.541410 3.929950 1.089060 2.190686 4.204883 14 H 2.190685 1.089061 3.929951 3.541415 2.501360 15 C 3.668088 3.855452 3.323566 3.373313 4.748457 16 H 4.176857 4.232557 3.111407 3.601812 5.263270 17 C 3.373669 3.323391 3.855592 3.667986 4.414586 18 H 3.602338 3.111369 4.232556 4.176822 4.594244 19 O 3.941744 4.593891 3.805347 3.455223 4.884887 20 O 3.455558 3.804969 4.594214 3.941850 4.307565 21 C 3.841284 4.596634 4.597083 3.841259 4.639871 22 H 4.920340 5.626462 5.626894 4.920289 5.685812 23 H 3.447139 4.501116 4.501671 3.447258 4.048359 6 7 8 9 10 6 H 0.000000 7 H 2.883187 0.000000 8 H 2.270478 1.773292 0.000000 9 C 3.205317 3.706338 3.686570 0.000000 10 H 4.120900 4.766973 4.746794 1.087507 0.000000 11 C 3.686961 3.226170 3.205085 1.461776 2.181279 12 H 4.747264 4.141744 4.120703 2.181279 2.445865 13 H 4.203614 2.501179 2.504854 3.444564 4.301466 14 H 2.504654 4.205277 4.203232 2.128081 2.495477 15 C 3.331790 4.414027 2.836086 3.802493 4.461822 16 H 4.085641 4.593515 3.178997 3.844709 4.426810 17 C 2.837097 4.748275 3.331159 3.534536 4.076543 18 H 3.180229 5.263282 4.085080 3.247092 3.536251 19 O 3.426370 4.306829 2.538095 4.796193 5.608943 20 O 2.538909 4.884845 3.426187 4.426393 5.074787 21 C 2.977851 4.639500 2.977646 5.158277 5.965049 22 H 4.006248 5.685386 4.006013 6.165418 6.910165 23 H 2.572605 4.048096 2.572875 5.241674 6.155681 11 12 13 14 15 11 C 0.000000 12 H 1.087507 0.000000 13 H 2.128080 2.495475 0.000000 14 H 3.444564 4.301464 5.018756 0.000000 15 C 3.534801 4.077049 3.730977 4.545853 0.000000 16 H 3.247442 3.536935 3.299326 5.042802 1.068431 17 C 3.802537 4.461973 4.546149 3.730608 1.344419 18 H 3.844561 4.426669 5.042882 3.299172 2.244526 19 O 4.426767 5.075451 4.029632 5.285557 1.405850 20 O 4.796279 5.609128 5.286128 4.028899 2.260967 21 C 5.158540 5.965513 5.040179 5.039371 2.290980 22 H 6.165682 6.910652 5.995056 5.994249 2.985106 23 H 5.241962 6.156155 4.948894 4.947937 3.011744 16 17 18 19 20 16 H 0.000000 17 C 2.244527 0.000000 18 H 2.898170 1.068432 0.000000 19 O 2.068993 2.260967 3.322661 0.000000 20 O 3.322660 1.405846 2.068990 2.332281 0.000000 21 C 3.263005 2.290978 3.263003 1.457428 1.457428 22 H 3.892379 2.985107 3.892384 2.083723 2.083721 23 H 3.915120 3.011739 3.915111 2.083617 2.083617 21 22 23 21 C 0.000000 22 H 1.097876 0.000000 23 H 1.097075 1.864051 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): 1.8143992 0.7783979 0.7423646 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 362.9521786835 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 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) = -0.583657212482E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-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 -0.000027751 -0.000007136 -0.000134108 2 6 -0.000175968 0.000020430 -0.000033582 3 6 -0.000176331 -0.000020321 -0.000032880 4 6 -0.000027671 0.000007208 -0.000134158 5 1 0.000012412 0.000002338 -0.000018099 6 1 -0.000014524 0.000001746 -0.000020882 7 1 0.000012524 -0.000002379 -0.000018220 8 1 -0.000014655 -0.000001792 -0.000020933 9 6 -0.000293742 -0.000014169 0.000088236 10 1 -0.000027640 0.000003079 0.000023066 11 6 -0.000294121 0.000014414 0.000088529 12 1 -0.000027657 -0.000003089 0.000023191 13 1 -0.000013809 -0.000002054 -0.000002083 14 1 -0.000013748 0.000002063 -0.000002198 15 6 0.000112040 0.000000619 0.000113892 16 1 0.000007586 -0.000002189 0.000016527 17 6 0.000112059 -0.000000958 0.000114101 18 1 0.000007594 0.000002158 0.000016573 19 8 0.000267521 -0.000006540 0.000007105 20 8 0.000267595 0.000006482 0.000007584 21 6 0.000263884 0.000000068 -0.000058984 22 1 0.000011849 0.000000001 -0.000012264 23 1 0.000032553 0.000000018 -0.000010411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294121 RMS 0.000090615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025304978 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85259 # OF POINTS ALONG THE PATH = 66 # 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 -0.936522 -0.770915 1.453989 2 6 0 -1.717782 -1.420432 0.351647 3 6 0 -1.718153 1.420607 0.351001 4 6 0 -0.936426 0.771799 1.453429 5 1 0 -1.324165 -1.137488 2.427189 6 1 0 0.114191 -1.134804 1.390204 7 1 0 -1.323493 1.139117 2.426573 8 1 0 0.114302 1.135527 1.388821 9 6 0 -2.368519 -0.731104 -0.597508 10 1 0 -2.926855 -1.223401 -1.390351 11 6 0 -2.368782 0.730676 -0.597790 12 1 0 -2.927417 1.222464 -1.390738 13 1 0 -1.716812 2.509472 0.371466 14 1 0 -1.716054 -2.509289 0.372539 15 6 0 1.134526 0.672061 -1.200827 16 1 0 0.611378 1.448899 -1.715062 17 6 0 1.134464 -0.672356 -1.200726 18 1 0 0.611238 -1.449221 -1.714842 19 8 0 2.048981 1.166015 -0.254162 20 8 0 2.048885 -1.166255 -0.254006 21 6 0 2.676167 -0.000106 0.354901 22 1 0 3.741381 -0.000169 0.089122 23 1 0 2.443256 -0.000023 1.426969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499132 0.000000 3 C 2.574937 2.841039 0.000000 4 C 1.542715 2.574940 1.499131 0.000000 5 H 1.109847 2.131400 3.318076 2.178056 0.000000 6 H 1.113769 2.125161 3.311729 2.177827 1.773194 7 H 2.178047 3.318444 2.131429 1.109843 2.276605 8 H 2.177843 3.311373 2.125143 1.113778 2.883400 9 C 2.502167 1.341464 2.439776 2.918210 3.225618 10 H 3.500920 2.129609 3.388812 4.003713 4.141209 11 C 2.918209 2.439774 1.341464 2.502165 3.705638 12 H 4.003711 3.388809 2.129609 3.500918 4.766168 13 H 3.541420 3.929954 1.089059 2.190697 4.204817 14 H 2.190696 1.089059 3.929956 3.541424 2.501400 15 C 3.663260 3.863207 3.332608 3.368066 4.741533 16 H 4.167309 4.234305 3.113862 3.590752 5.252997 17 C 3.368414 3.332385 3.863389 3.663156 4.407151 18 H 3.591261 3.113766 4.234346 4.167270 4.582509 19 O 3.947494 4.609253 3.823917 3.461781 4.886091 20 O 3.462109 3.823506 4.609606 3.947591 4.308956 21 C 3.854045 4.617805 4.618277 3.854015 4.646577 22 H 4.933527 5.646993 5.647450 4.933472 5.693840 23 H 3.466685 4.526380 4.526944 3.466794 4.060508 6 7 8 9 10 6 H 0.000000 7 H 2.883004 0.000000 8 H 2.270331 1.773188 0.000000 9 C 3.205904 3.706058 3.687033 0.000000 10 H 4.121565 4.766672 4.747313 1.087518 0.000000 11 C 3.687450 3.225867 3.205656 1.461780 2.181287 12 H 4.747813 4.141423 4.121355 2.181287 2.445865 13 H 4.203706 2.501207 2.505138 3.444557 4.301459 14 H 2.504925 4.205238 4.203299 2.128061 2.495462 15 C 3.319531 4.406589 2.821690 3.821543 4.485924 16 H 4.070060 4.581794 3.159016 3.857607 4.445865 17 C 2.822717 4.741338 3.318874 3.555026 4.102916 18 H 3.160257 5.252998 4.069471 3.262373 3.560111 19 O 3.426531 4.308206 2.538367 4.819880 5.635528 20 O 2.539184 4.886018 3.426324 4.452056 5.104168 21 C 2.987158 4.646174 2.986939 5.185585 5.994682 22 H 4.017053 5.693381 4.016805 6.191656 6.939057 23 H 2.591066 4.060202 2.591323 5.271258 6.186440 11 12 13 14 15 11 C 0.000000 12 H 1.087519 0.000000 13 H 2.128060 2.495460 0.000000 14 H 3.444556 4.301457 5.018762 0.000000 15 C 3.555314 4.103462 3.738759 4.552173 0.000000 16 H 3.262744 3.560833 3.301346 5.044034 1.068456 17 C 3.821618 4.486127 4.552538 3.738307 1.344417 18 H 3.857496 4.445788 5.044180 3.301090 2.244522 19 O 4.452440 5.104854 4.046910 5.298689 1.405842 20 O 4.819991 5.635754 5.299308 4.046117 2.260957 21 C 5.185862 5.995172 5.059300 5.058450 2.291016 22 H 6.191936 6.939574 6.014140 6.013286 2.985222 23 H 5.271553 6.186928 4.971702 4.970724 3.011608 16 17 18 19 20 16 H 0.000000 17 C 2.244523 0.000000 18 H 2.898120 1.068457 0.000000 19 O 2.069046 2.260958 3.322672 0.000000 20 O 3.322671 1.405838 2.069043 2.332270 0.000000 21 C 3.263083 2.291013 3.263082 1.457449 1.457448 22 H 3.892531 2.985223 3.892536 2.083758 2.083756 23 H 3.915037 3.011602 3.915028 2.083579 2.083580 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097077 1.864125 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): 1.8210848 0.7731403 0.7364839 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 362.6688716227 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000184 0.000000 -0.000181 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) = -0.584201931730E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026657 -0.000007118 -0.000122005 2 6 -0.000159773 0.000020918 -0.000031175 3 6 -0.000160113 -0.000020794 -0.000030441 4 6 -0.000026651 0.000007184 -0.000122006 5 1 0.000011386 0.000002335 -0.000017623 6 1 -0.000014479 0.000001680 -0.000018656 7 1 0.000011474 -0.000002379 -0.000017729 8 1 -0.000014603 -0.000001713 -0.000018690 9 6 -0.000263421 -0.000014549 0.000084232 10 1 -0.000023981 0.000003129 0.000022316 11 6 -0.000263790 0.000014791 0.000084504 12 1 -0.000023989 -0.000003140 0.000022438 13 1 -0.000012413 -0.000002100 -0.000001909 14 1 -0.000012354 0.000002110 -0.000002026 15 6 0.000105405 0.000000572 0.000099143 16 1 0.000007514 -0.000002012 0.000014427 17 6 0.000105426 -0.000000934 0.000099374 18 1 0.000007523 0.000001980 0.000014479 19 8 0.000240096 -0.000006090 0.000006147 20 8 0.000240163 0.000006033 0.000006679 21 6 0.000234339 0.000000076 -0.000051357 22 1 0.000010086 -0.000000001 -0.000010442 23 1 0.000028812 0.000000020 -0.000009680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263790 RMS 0.000081652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028168390 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11031 # OF POINTS ALONG THE PATH = 67 # 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 -0.937783 -0.770918 1.447554 2 6 0 -1.726476 -1.420430 0.350524 3 6 0 -1.726875 1.420612 0.349912 4 6 0 -0.937686 0.771799 1.446997 5 1 0 -1.319092 -1.137421 2.423304 6 1 0 0.112546 -1.134753 1.377259 7 1 0 -1.318387 1.139042 2.422701 8 1 0 0.112652 1.135468 1.375851 9 6 0 -2.384238 -0.731098 -0.593768 10 1 0 -2.948212 -1.223390 -1.382630 11 6 0 -2.384520 0.730687 -0.594029 12 1 0 -2.948812 1.222478 -1.382975 13 1 0 -1.725245 2.509479 0.370235 14 1 0 -1.724432 -2.509289 0.371245 15 6 0 1.140250 0.672050 -1.195771 16 1 0 0.614572 1.448858 -1.707515 17 6 0 1.140189 -0.672368 -1.195655 18 1 0 0.614434 -1.449214 -1.707263 19 8 0 2.059420 1.166009 -0.253702 20 8 0 2.059325 -1.166252 -0.253521 21 6 0 2.689599 -0.000100 0.352335 22 1 0 3.753507 -0.000166 0.081399 23 1 0 2.461742 -0.000007 1.425491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499126 0.000000 3 C 2.574935 2.841043 0.000000 4 C 1.542717 2.574939 1.499125 0.000000 5 H 1.109868 2.131307 3.317947 2.178018 0.000000 6 H 1.113781 2.125511 3.311918 2.177795 1.773078 7 H 2.178008 3.318336 2.131337 1.109864 2.276463 8 H 2.177812 3.311541 2.125492 1.113790 2.883240 9 C 2.502162 1.341461 2.439778 2.918208 3.225268 10 H 3.500928 2.129621 3.388821 4.003720 4.140839 11 C 2.918206 2.439776 1.341461 2.502160 3.705301 12 H 4.003719 3.388818 2.129621 3.500926 4.765802 13 H 3.541429 3.929959 1.089057 2.190707 4.204750 14 H 2.190706 1.089058 3.929960 3.541433 2.501454 15 C 3.658900 3.871385 3.342139 3.363331 4.735002 16 H 4.158326 4.236608 3.117079 3.580344 5.243239 17 C 3.363664 3.341862 3.871615 3.658797 4.400136 18 H 3.580829 3.116918 4.236697 4.158285 4.571358 19 O 3.953376 4.624691 3.842552 3.468490 4.887380 20 O 3.468805 3.842105 4.625075 3.953465 4.310444 21 C 3.866725 4.638864 4.639362 3.866693 4.653172 22 H 4.946579 5.667433 5.667919 4.946523 5.701678 23 H 3.485909 4.551300 4.551873 3.486009 4.072352 6 7 8 9 10 6 H 0.000000 7 H 2.882822 0.000000 8 H 2.270221 1.773071 0.000000 9 C 3.206527 3.705746 3.687537 0.000000 10 H 4.122266 4.766336 4.747874 1.087529 0.000000 11 C 3.687977 3.225532 3.206266 1.461785 2.181296 12 H 4.748404 4.141065 4.122045 2.181296 2.445867 13 H 4.203807 2.501249 2.505401 3.444549 4.301452 14 H 2.505175 4.205195 4.203376 2.128040 2.495446 15 C 3.307747 4.399581 2.807837 3.840996 4.510336 16 H 4.054985 4.570667 3.139630 3.871112 4.465410 17 C 2.808867 4.734797 3.307075 3.575934 4.129601 18 H 3.140868 5.243230 4.054375 3.278352 3.584526 19 O 3.426931 4.309691 2.538952 4.843630 5.662162 20 O 2.539761 4.887278 3.426705 4.477765 5.133574 21 C 2.996516 4.652742 2.996290 5.212801 6.024238 22 H 4.027796 5.701192 4.027542 6.217880 6.967976 23 H 2.609348 4.072006 2.609596 5.300512 6.216897 11 12 13 14 15 11 C 0.000000 12 H 1.087529 0.000000 13 H 2.128039 2.495443 0.000000 14 H 3.444548 4.301450 5.018768 0.000000 15 C 3.576246 4.130187 3.746943 4.558822 0.000000 16 H 3.278746 3.585287 3.304044 5.045703 1.068481 17 C 3.841105 4.510594 4.559262 3.746400 1.344417 18 H 3.871044 4.465402 5.045924 3.303672 2.244520 19 O 4.478161 5.134280 4.064221 5.311865 1.405831 20 O 4.843767 5.662432 5.312536 4.063361 2.260948 21 C 5.213093 6.024755 5.078302 5.077407 2.291047 22 H 6.218177 6.968524 6.033114 6.032208 2.985322 23 H 5.300814 6.217398 4.994191 4.993194 3.011480 16 17 18 19 20 16 H 0.000000 17 C 2.244520 0.000000 18 H 2.898072 1.068481 0.000000 19 O 2.069096 2.260948 3.322682 0.000000 20 O 3.322681 1.405827 2.069093 2.332261 0.000000 21 C 3.263158 2.291045 3.263156 1.457470 1.457469 22 H 3.892659 2.985323 3.892664 2.083792 2.083790 23 H 3.914967 3.011474 3.914958 2.083541 2.083542 21 22 23 21 C 0.000000 22 H 1.097865 0.000000 23 H 1.097078 1.864200 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): 1.8277427 0.7678692 0.7306314 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 362.3823039686 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000186 0.000000 -0.000179 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) = -0.584689897599E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026776 -0.000007019 -0.000108816 2 6 -0.000144567 0.000021089 -0.000028003 3 6 -0.000144889 -0.000020956 -0.000027253 4 6 -0.000026816 0.000007075 -0.000108770 5 1 0.000010190 0.000002301 -0.000016915 6 1 -0.000014377 0.000001614 -0.000016384 7 1 0.000010258 -0.000002350 -0.000017008 8 1 -0.000014494 -0.000001635 -0.000016406 9 6 -0.000233801 -0.000014695 0.000079758 10 1 -0.000020444 0.000003135 0.000021348 11 6 -0.000234154 0.000014935 0.000080015 12 1 -0.000020447 -0.000003146 0.000021468 13 1 -0.000011126 -0.000002113 -0.000001668 14 1 -0.000011075 0.000002126 -0.000001788 15 6 0.000099590 0.000000527 0.000083531 16 1 0.000007439 -0.000001777 0.000012179 17 6 0.000099604 -0.000000907 0.000083774 18 1 0.000007448 0.000001744 0.000012236 19 8 0.000214360 -0.000005452 0.000004545 20 8 0.000214420 0.000005402 0.000005126 21 6 0.000205871 0.000000082 -0.000043686 22 1 0.000008735 -0.000000003 -0.000008638 23 1 0.000025051 0.000000023 -0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234154 RMS 0.000072972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031139383 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36803 # OF POINTS ALONG THE PATH = 68 # 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 -0.939221 -0.770921 1.441209 2 6 0 -1.735256 -1.420429 0.349501 3 6 0 -1.735686 1.420619 0.348927 4 6 0 -0.939126 0.771797 1.440659 5 1 0 -1.314244 -1.137350 2.419445 6 1 0 0.110678 -1.134715 1.364482 7 1 0 -1.313510 1.138958 2.418860 8 1 0 0.110776 1.135426 1.363054 9 6 0 -2.400001 -0.731092 -0.589879 10 1 0 -2.969557 -1.223378 -1.374737 11 6 0 -2.400303 0.730699 -0.590117 12 1 0 -2.970196 1.222494 -1.375038 13 1 0 -1.733739 2.509486 0.369085 14 1 0 -1.732868 -2.509289 0.370023 15 6 0 1.146367 0.672037 -1.191079 16 1 0 0.618373 1.448816 -1.700526 17 6 0 1.146307 -0.672382 -1.190946 18 1 0 0.618236 -1.449211 -1.700237 19 8 0 2.069888 1.166004 -0.253301 20 8 0 2.069795 -1.166250 -0.253090 21 6 0 2.702828 -0.000094 0.349925 22 1 0 3.765504 -0.000162 0.074217 23 1 0 2.479648 0.000013 1.424064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499119 0.000000 3 C 2.574933 2.841047 0.000000 4 C 1.542718 2.574937 1.499118 0.000000 5 H 1.109891 2.131209 3.317809 2.177976 0.000000 6 H 1.113787 2.125862 3.312120 2.177770 1.772951 7 H 2.177965 3.318218 2.131240 1.109886 2.276308 8 H 2.177787 3.311724 2.125843 1.113796 2.883080 9 C 2.502156 1.341457 2.439781 2.918204 3.224895 10 H 3.500934 2.129631 3.388831 4.003727 4.140444 11 C 2.918203 2.439778 1.341458 2.502154 3.704941 12 H 4.003725 3.388827 2.129630 3.500932 4.765411 13 H 3.541437 3.929964 1.089056 2.190717 4.204683 14 H 2.190716 1.089056 3.929965 3.541442 2.501518 15 C 3.655236 3.880149 3.352346 3.359357 4.729098 16 H 4.150161 4.239664 3.121321 3.570883 5.234255 17 C 3.359669 3.352008 3.880430 3.655137 4.393794 18 H 3.571335 3.121086 4.239805 4.150118 4.561087 19 O 3.959517 4.640272 3.861334 3.475495 4.888901 20 O 3.475790 3.860847 4.640689 3.959598 4.312192 21 C 3.879381 4.659822 4.660347 3.879349 4.659735 22 H 4.959554 5.687820 5.688336 4.959499 5.709389 23 H 3.504753 4.575779 4.576361 3.504845 4.083870 6 7 8 9 10 6 H 0.000000 7 H 2.882640 0.000000 8 H 2.270141 1.772943 0.000000 9 C 3.207172 3.705409 3.688067 0.000000 10 H 4.122988 4.765973 4.748463 1.087539 0.000000 11 C 3.688529 3.225172 3.206898 1.461791 2.181306 12 H 4.749020 4.140682 4.122756 2.181305 2.445871 13 H 4.203914 2.501302 2.505644 3.444541 4.301445 14 H 2.505407 4.205151 4.203460 2.128019 2.495427 15 C 3.296649 4.393252 2.794776 3.860951 4.535103 16 H 4.040626 4.560430 3.121120 3.885372 4.485532 17 C 2.795799 4.728884 3.295968 3.597365 4.156647 18 H 3.122343 5.234235 4.040002 3.295200 3.609599 19 O 3.427686 4.311444 2.540011 4.867460 5.688829 20 O 2.540802 4.888768 3.427446 4.503540 5.162986 21 C 3.005983 4.659281 3.005756 5.239891 6.053663 22 H 4.038532 5.708881 4.038279 6.244096 6.996912 23 H 2.627389 4.083486 2.627630 5.329302 6.246904 11 12 13 14 15 11 C 0.000000 12 H 1.087539 0.000000 13 H 2.128018 2.495424 0.000000 14 H 3.444540 4.301444 5.018775 0.000000 15 C 3.597703 4.157275 3.755708 4.565947 0.000000 16 H 3.295619 3.610401 3.307679 5.047980 1.068504 17 C 3.861097 4.535421 4.566470 3.755063 1.344419 18 H 3.885351 4.485600 5.048283 3.307179 2.244518 19 O 4.503947 5.163713 4.081652 5.325154 1.405817 20 O 4.867625 5.689145 5.325881 4.080719 2.260938 21 C 5.240199 6.054207 5.097204 5.096260 2.291075 22 H 6.244411 6.997492 6.052021 6.051059 2.985415 23 H 5.329610 6.247418 5.016280 5.015265 3.011350 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.898027 1.068504 0.000000 19 O 2.069140 2.260938 3.322690 0.000000 20 O 3.322690 1.405813 2.069137 2.332254 0.000000 21 C 3.263226 2.291072 3.263225 1.457491 1.457490 22 H 3.892774 2.985416 3.892779 2.083825 2.083823 23 H 3.914900 3.011344 3.914890 2.083504 2.083506 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097080 1.864273 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): 1.8342971 0.7625543 0.7247907 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 362.0894500356 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.585122880019E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-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 -0.000027288 -0.000006867 -0.000095291 2 6 -0.000130062 0.000020981 -0.000024439 3 6 -0.000130352 -0.000020839 -0.000023672 4 6 -0.000027356 0.000006916 -0.000095221 5 1 0.000008948 0.000002247 -0.000016061 6 1 -0.000014193 0.000001554 -0.000014168 7 1 0.000009006 -0.000002298 -0.000016146 8 1 -0.000014303 -0.000001568 -0.000014183 9 6 -0.000205123 -0.000014633 0.000074822 10 1 -0.000017078 0.000003101 0.000020207 11 6 -0.000205471 0.000014865 0.000075064 12 1 -0.000017076 -0.000003116 0.000020326 13 1 -0.000009925 -0.000002101 -0.000001391 14 1 -0.000009879 0.000002116 -0.000001514 15 6 0.000093919 0.000000480 0.000067902 16 1 0.000007290 -0.000001500 0.000009900 17 6 0.000093919 -0.000000867 0.000068166 18 1 0.000007303 0.000001468 0.000009957 19 8 0.000189957 -0.000004676 0.000002753 20 8 0.000190022 0.000004625 0.000003380 21 6 0.000178653 0.000000092 -0.000036094 22 1 0.000007726 -0.000000002 -0.000006918 23 1 0.000021365 0.000000024 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205471 RMS 0.000064614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034321963 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62574 # OF POINTS ALONG THE PATH = 69 # 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 -0.940885 -0.770924 1.435006 2 6 0 -1.744149 -1.420427 0.348613 3 6 0 -1.744612 1.420626 0.348082 4 6 0 -0.940792 0.771795 1.434464 5 1 0 -1.309684 -1.137277 2.415660 6 1 0 0.108542 -1.134689 1.351932 7 1 0 -1.308921 1.138868 2.415095 8 1 0 0.108630 1.135395 1.350486 9 6 0 -2.415798 -0.731084 -0.585834 10 1 0 -2.990855 -1.223364 -1.366686 11 6 0 -2.416121 0.730713 -0.586045 12 1 0 -2.991537 1.222513 -1.366937 13 1 0 -1.742333 2.509494 0.368058 14 1 0 -1.741397 -2.509288 0.368915 15 6 0 1.152952 0.672024 -1.186844 16 1 0 0.622892 1.448772 -1.694234 17 6 0 1.152892 -0.672399 -1.186690 18 1 0 0.622757 -1.449214 -1.693900 19 8 0 2.080397 1.166000 -0.252979 20 8 0 2.080306 -1.166248 -0.252733 21 6 0 2.715815 -0.000085 0.347711 22 1 0 3.777362 -0.000158 0.067713 23 1 0 2.496836 0.000038 1.422716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574931 2.841052 0.000000 4 C 1.542719 2.574935 1.499111 0.000000 5 H 1.109914 2.131107 3.317666 2.177931 0.000000 6 H 1.113788 2.126209 3.312330 2.177750 1.772819 7 H 2.177919 3.318096 2.131140 1.109910 2.276145 8 H 2.177768 3.311912 2.126188 1.113797 2.882923 9 C 2.502149 1.341453 2.439783 2.918200 3.224507 10 H 3.500937 2.129638 3.388840 4.003731 4.140035 11 C 2.918198 2.439781 1.341453 2.502147 3.704568 12 H 4.003729 3.388837 2.129638 3.500935 4.765005 13 H 3.541445 3.929969 1.089054 2.190727 4.204616 14 H 2.190726 1.089054 3.929970 3.541450 2.501590 15 C 3.652443 3.889623 3.363373 3.356333 4.724000 16 H 4.143017 4.243632 3.126807 3.562605 5.226254 17 C 3.356620 3.362967 3.889963 3.652350 4.388316 18 H 3.563019 3.126488 4.243832 4.142973 4.551935 19 O 3.965995 4.656036 3.880310 3.482879 4.890743 20 O 3.483151 3.879779 4.656490 3.966066 4.314301 21 C 3.892024 4.680668 4.681221 3.891993 4.666289 22 H 4.972466 5.708165 5.708715 4.972414 5.716986 23 H 3.523132 4.599714 4.600303 3.523214 4.094999 6 7 8 9 10 6 H 0.000000 7 H 2.882460 0.000000 8 H 2.270084 1.772810 0.000000 9 C 3.207823 3.705060 3.688606 0.000000 10 H 4.123714 4.765597 4.749061 1.087548 0.000000 11 C 3.689093 3.224799 3.207536 1.461796 2.181316 12 H 4.749646 4.140285 4.123470 2.181315 2.445877 13 H 4.204023 2.501364 2.505868 3.444533 4.301439 14 H 2.505619 4.205108 4.203545 2.127997 2.495407 15 C 3.286394 4.387793 2.782690 3.881481 4.560261 16 H 4.027153 4.551322 3.103706 3.900508 4.506304 17 C 2.783700 4.723777 3.285706 3.619396 4.184090 18 H 3.104906 5.226222 4.026514 3.313056 3.635419 19 O 3.428866 4.313564 2.541634 4.891369 5.715506 20 O 2.542401 4.890576 3.428612 4.529380 5.192383 21 C 3.015569 4.665811 3.015342 5.266813 6.082899 22 H 4.049274 5.716455 4.049022 6.270296 7.025845 23 H 2.645101 4.094574 2.645332 5.357498 6.276323 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 2.127996 2.495404 0.000000 14 H 3.444532 4.301438 5.018782 0.000000 15 C 3.619763 4.184765 3.765195 4.573662 0.000000 16 H 3.313501 3.636264 3.312472 5.051009 1.068525 17 C 3.881669 4.560644 4.574277 3.764437 1.344422 18 H 3.900538 4.506456 5.051405 3.311825 2.244518 19 O 4.529800 5.193131 4.099260 5.338597 1.405800 20 O 4.891566 5.715875 5.339385 4.098246 2.260927 21 C 5.267137 6.083472 5.116003 5.115006 2.291098 22 H 6.270630 7.026460 6.070880 6.069857 2.985510 23 H 5.357812 6.276850 5.037879 5.036848 3.011211 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 2.069178 2.260928 3.322697 0.000000 20 O 3.322697 1.405795 2.069175 2.332248 0.000000 21 C 3.263289 2.291096 3.263287 1.457512 1.457511 22 H 3.892883 2.985511 3.892888 2.083856 2.083854 23 H 3.914828 3.011205 3.914818 2.083469 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864344 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): 1.8406825 0.7571785 0.7189545 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 361.7883058311 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\ex2\fp1615_ex2_exo_ircPM6_2.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 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) = -0.585503129520E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-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=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027506 -0.000006692 -0.000082162 2 6 -0.000116047 0.000020672 -0.000020849 3 6 -0.000116306 -0.000020528 -0.000020057 4 6 -0.000027570 0.000006740 -0.000082089 5 1 0.000007768 0.000002184 -0.000015160 6 1 -0.000013924 0.000001507 -0.000012088 7 1 0.000007827 -0.000002235 -0.000015250 8 1 -0.000014037 -0.000001521 -0.000012105 9 6 -0.000177674 -0.000014412 0.000069523 10 1 -0.000013918 0.000003041 0.000018959 11 6 -0.000178023 0.000014636 0.000069752 12 1 -0.000013911 -0.000003060 0.000019082 13 1 -0.000008784 -0.000002070 -0.000001104 14 1 -0.000008743 0.000002087 -0.000001232 15 6 0.000087855 0.000000429 0.000053042 16 1 0.000007027 -0.000001201 0.000007698 17 6 0.000087868 -0.000000825 0.000053313 18 1 0.000007038 0.000001169 0.000007759 19 8 0.000166654 -0.000003805 0.000001177 20 8 0.000166711 0.000003766 0.000001821 21 6 0.000152880 0.000000098 -0.000028731 22 1 0.000006974 -0.000000003 -0.000005337 23 1 0.000017843 0.000000024 -0.000005962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178023 RMS 0.000056630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037924356 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.88345 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88345 2 -0.05308 -12.62574 3 -0.05304 -12.36803 4 -0.05299 -12.11031 5 -0.05293 -11.85259 6 -0.05287 -11.59487 7 -0.05281 -11.33715 8 -0.05273 -11.07944 9 -0.05266 -10.82174 10 -0.05257 -10.56405 11 -0.05248 -10.30638 12 -0.05238 -10.04873 13 -0.05227 -9.79108 14 -0.05215 -9.53345 15 -0.05201 -9.27582 16 -0.05187 -9.01820 17 -0.05171 -8.76056 18 -0.05152 -8.50293 19 -0.05132 -8.24528 20 -0.05109 -7.98763 21 -0.05083 -7.72997 22 -0.05053 -7.47230 23 -0.05020 -7.21463 24 -0.04983 -6.95697 25 -0.04941 -6.69930 26 -0.04893 -6.44164 27 -0.04839 -6.18398 28 -0.04778 -5.92631 29 -0.04710 -5.66865 30 -0.04633 -5.41098 31 -0.04547 -5.15331 32 -0.04450 -4.89564 33 -0.04341 -4.63796 34 -0.04220 -4.38027 35 -0.04084 -4.12259 36 -0.03933 -3.86489 37 -0.03766 -3.60720 38 -0.03581 -3.34950 39 -0.03376 -3.09181 40 -0.03152 -2.83411 41 -0.02906 -2.57642 42 -0.02639 -2.31873 43 -0.02350 -2.06105 44 -0.02039 -1.80338 45 -0.01709 -1.54572 46 -0.01364 -1.28807 47 -0.01010 -1.03044 48 -0.00662 -0.77282 49 -0.00345 -0.51521 50 -0.00101 -0.25762 51 0.00000 0.00000 52 -0.00127 0.25772 53 -0.00521 0.51539 54 -0.01141 0.77306 55 -0.01915 1.03072 56 -0.02782 1.28839 57 -0.03700 1.54605 58 -0.04640 1.80373 59 -0.05580 2.06141 60 -0.06499 2.31910 61 -0.07377 2.57678 62 -0.08196 2.83447 63 -0.08933 3.09214 64 -0.09567 3.34979 65 -0.10076 3.60734 66 -0.10441 3.86454 67 -0.10658 4.12000 68 -0.10763 4.37137 69 -0.10809 4.62512 70 -0.10821 4.85111 71 -0.10824 5.10463 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 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 -0.940885 -0.770924 1.435006 2 6 0 -1.744149 -1.420427 0.348613 3 6 0 -1.744612 1.420626 0.348082 4 6 0 -0.940792 0.771795 1.434464 5 1 0 -1.309684 -1.137277 2.415660 6 1 0 0.108542 -1.134689 1.351932 7 1 0 -1.308921 1.138868 2.415095 8 1 0 0.108630 1.135395 1.350486 9 6 0 -2.415798 -0.731084 -0.585834 10 1 0 -2.990855 -1.223364 -1.366686 11 6 0 -2.416121 0.730713 -0.586045 12 1 0 -2.991537 1.222513 -1.366937 13 1 0 -1.742333 2.509494 0.368058 14 1 0 -1.741397 -2.509288 0.368915 15 6 0 1.152952 0.672024 -1.186844 16 1 0 0.622892 1.448772 -1.694234 17 6 0 1.152892 -0.672399 -1.186690 18 1 0 0.622757 -1.449214 -1.693900 19 8 0 2.080397 1.166000 -0.252979 20 8 0 2.080306 -1.166248 -0.252733 21 6 0 2.715815 -0.000085 0.347711 22 1 0 3.777362 -0.000158 0.067713 23 1 0 2.496836 0.000038 1.422716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574931 2.841052 0.000000 4 C 1.542719 2.574935 1.499111 0.000000 5 H 1.109914 2.131107 3.317666 2.177931 0.000000 6 H 1.113788 2.126209 3.312330 2.177750 1.772819 7 H 2.177919 3.318096 2.131140 1.109910 2.276145 8 H 2.177768 3.311912 2.126188 1.113797 2.882923 9 C 2.502149 1.341453 2.439783 2.918200 3.224507 10 H 3.500937 2.129638 3.388840 4.003731 4.140035 11 C 2.918198 2.439781 1.341453 2.502147 3.704568 12 H 4.003729 3.388837 2.129638 3.500935 4.765005 13 H 3.541445 3.929969 1.089054 2.190727 4.204616 14 H 2.190726 1.089054 3.929970 3.541450 2.501590 15 C 3.652443 3.889623 3.363373 3.356333 4.724000 16 H 4.143017 4.243632 3.126807 3.562605 5.226254 17 C 3.356620 3.362967 3.889963 3.652350 4.388316 18 H 3.563019 3.126488 4.243832 4.142973 4.551935 19 O 3.965995 4.656036 3.880310 3.482879 4.890743 20 O 3.483151 3.879779 4.656490 3.966066 4.314301 21 C 3.892024 4.680668 4.681221 3.891993 4.666289 22 H 4.972466 5.708165 5.708715 4.972414 5.716986 23 H 3.523132 4.599714 4.600303 3.523214 4.094999 6 7 8 9 10 6 H 0.000000 7 H 2.882460 0.000000 8 H 2.270084 1.772810 0.000000 9 C 3.207823 3.705060 3.688606 0.000000 10 H 4.123714 4.765597 4.749061 1.087548 0.000000 11 C 3.689093 3.224799 3.207536 1.461796 2.181316 12 H 4.749646 4.140285 4.123470 2.181315 2.445877 13 H 4.204023 2.501364 2.505868 3.444533 4.301439 14 H 2.505619 4.205108 4.203545 2.127997 2.495407 15 C 3.286394 4.387793 2.782690 3.881481 4.560261 16 H 4.027153 4.551322 3.103706 3.900508 4.506304 17 C 2.783700 4.723777 3.285706 3.619396 4.184090 18 H 3.104906 5.226222 4.026514 3.313056 3.635419 19 O 3.428866 4.313564 2.541634 4.891369 5.715506 20 O 2.542401 4.890576 3.428612 4.529380 5.192383 21 C 3.015569 4.665811 3.015342 5.266813 6.082899 22 H 4.049274 5.716455 4.049022 6.270296 7.025845 23 H 2.645101 4.094574 2.645332 5.357498 6.276323 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 2.127996 2.495404 0.000000 14 H 3.444532 4.301438 5.018782 0.000000 15 C 3.619763 4.184765 3.765195 4.573662 0.000000 16 H 3.313501 3.636264 3.312472 5.051009 1.068525 17 C 3.881669 4.560644 4.574277 3.764437 1.344422 18 H 3.900538 4.506456 5.051405 3.311825 2.244518 19 O 4.529800 5.193131 4.099260 5.338597 1.405800 20 O 4.891566 5.715875 5.339385 4.098246 2.260927 21 C 5.267137 6.083472 5.116003 5.115006 2.291098 22 H 6.270630 7.026460 6.070880 6.069857 2.985510 23 H 5.357812 6.276850 5.037879 5.036848 3.011211 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 2.069178 2.260928 3.322697 0.000000 20 O 3.322697 1.405795 2.069175 2.332248 0.000000 21 C 3.263289 2.291096 3.263287 1.457512 1.457511 22 H 3.892883 2.985511 3.892888 2.083856 2.083854 23 H 3.914828 3.011205 3.914818 2.083469 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864344 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): 1.8406825 0.7571785 0.7189545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120622 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862473 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851409 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.862480 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851381 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.177687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859817 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859816 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 0.867349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867348 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017791 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017764 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402997 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402991 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.261007 2 C -0.120622 3 C -0.120626 4 C -0.261028 5 H 0.137527 6 H 0.148591 7 H 0.137520 8 H 0.148619 9 C -0.177687 10 H 0.140183 11 C -0.177681 12 H 0.140184 13 H 0.132651 14 H 0.132652 15 C -0.017791 16 H 0.191559 17 C -0.017764 18 H 0.191558 19 O -0.402997 20 O -0.402991 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025111 2 C 0.012030 3 C 0.012024 4 C 0.025111 9 C -0.037504 11 C -0.037497 15 C 0.173768 17 C 0.173794 19 O -0.402997 20 O -0.402991 21 C 0.459151 APT charges: 1 1 C -0.261007 2 C -0.120622 3 C -0.120626 4 C -0.261028 5 H 0.137527 6 H 0.148591 7 H 0.137520 8 H 0.148619 9 C -0.177687 10 H 0.140183 11 C -0.177681 12 H 0.140184 13 H 0.132651 14 H 0.132652 15 C -0.017791 16 H 0.191559 17 C -0.017764 18 H 0.191558 19 O -0.402997 20 O -0.402991 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025111 2 C 0.012030 3 C 0.012024 4 C 0.025111 9 C -0.037504 11 C -0.037497 15 C 0.173768 17 C 0.173794 19 O -0.402997 20 O -0.402991 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2787 Y= 0.0001 Z= 0.3676 Tot= 0.4612 N-N= 3.617883058311D+02 E-N=-6.474847402961D+02 KE=-3.714474372463D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.004 0.003 77.619 24.842 -0.001 50.932 This type of calculation cannot be archived. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:39:24 2018.