Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.69694 -1.16517 -0.19982 C 0.6281 0.70122 -0.99555 H 0.36893 1.41781 -1.75163 C 0.62813 -0.69964 -0.997 H 0.36735 -1.41516 -1.75341 O 1.69745 1.16487 -0.19766 C 2.36118 -0.00076 0.35911 H 2.21821 -0.00177 1.44732 H 3.40314 -0.00069 0.01219 C -2.0238 -0.70212 -0.70288 H -2.61875 -1.24645 -1.42934 C -1.09495 -1.3548 0.1003 H -0.93572 -2.42856 0.00643 C -2.02297 0.7042 -0.70209 H -2.61735 1.25013 -1.42778 C -1.09291 1.35473 0.10165 H -0.93305 2.42859 0.00959 C -0.70328 -0.77154 1.43394 H 0.28817 -1.16186 1.74002 H -1.42167 -1.14368 2.19408 C -0.70292 0.76943 1.435 H 0.28831 1.15885 1.74284 H -1.42213 1.14083 2.19472 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263059 2.832976 1.073376 0.000000 6 O 2.330047 1.412480 2.060038 2.293208 3.293343 7 C 1.452406 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034414 3.786042 10 C 3.783036 3.014562 3.364388 2.668190 2.707329 11 H 4.488143 3.810987 4.016014 3.320861 3.008361 12 C 2.814370 2.897763 3.641424 2.145299 2.361825 13 H 2.927379 3.639369 4.425768 2.538037 2.412881 14 C 4.193389 2.667264 2.707757 3.014310 3.363120 15 H 5.094563 3.319795 3.008458 3.810550 4.014748 16 C 3.771474 2.143078 2.361268 2.896452 3.639490 17 H 4.458231 2.535998 2.412195 3.638178 4.424210 18 C 2.930042 3.137515 4.011324 2.772591 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342300 23 H 4.558515 3.817655 4.342607 4.216390 5.032200 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082839 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565937 4.807128 5.518603 0.000000 11 H 5.095199 5.435989 5.763726 6.316092 1.085360 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971946 2.160472 14 C 3.782616 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435385 5.763335 6.315400 2.165417 16 C 2.812780 3.719458 3.822880 4.696764 2.396754 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489311 3.337703 3.021222 4.413412 2.512889 19 H 3.339807 2.748165 2.270791 3.746555 3.394751 20 H 4.558367 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398176 2.748857 2.271318 3.747242 3.845857 23 H 3.931391 4.357311 3.887958 5.417537 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508264 1.089550 0.000000 14 C 2.165382 2.396772 3.390909 0.000000 15 H 2.496582 3.382064 4.291567 1.085332 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161943 17 H 4.291623 3.787941 4.857150 2.160542 2.508314 18 C 3.477492 1.507381 2.199435 2.912391 3.992523 19 H 4.301414 2.153818 2.471388 3.845442 4.928959 20 H 3.817421 2.129602 2.583184 3.487691 4.503086 21 C 3.992316 2.539179 3.510281 2.512754 3.477296 22 H 4.929422 3.306026 4.169277 3.395057 4.301626 23 H 4.501643 3.274415 4.214939 2.990507 3.816141 16 17 18 19 20 16 C 0.000000 17 H 1.089596 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275416 4.215670 1.110127 1.769199 0.000000 21 C 1.507475 2.199454 1.540964 2.192064 2.180085 22 H 2.153981 2.471463 2.192049 2.320712 2.903326 23 H 2.129567 2.583084 2.180068 2.904183 2.284511 21 22 23 21 C 0.000000 22 H 1.108582 0.000000 23 H 1.110130 1.769219 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): 1.9000451 1.0979208 1.0233024 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 383.3720670452 Hartrees. Integral buffers will 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543301862439E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-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=3.60D-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=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-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 -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78357 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64638 -0.62451 -0.59964 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46326 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30821 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05899 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20262 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 O 6.425749 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993011 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.823322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823250 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425982 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.791308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201111 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857883 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081026 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870165 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857846 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080518 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870186 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258215 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857449 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862208 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258300 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857461 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862200 Mulliken charges: 1 1 O -0.425749 2 C 0.006989 3 H 0.176678 4 C 0.006870 5 H 0.176750 6 O -0.425982 7 C 0.208692 8 H 0.123785 9 H 0.128147 10 C -0.201111 11 H 0.142117 12 C -0.081026 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425749 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058994 12 C 0.048809 14 C -0.059457 16 C 0.049295 18 C 0.022127 21 C 0.022040 APT charges: 1 1 O -0.425749 2 C 0.006989 3 H 0.176678 4 C 0.006870 5 H 0.176750 6 O -0.425982 7 C 0.208692 8 H 0.123785 9 H 0.128147 10 C -0.201111 11 H 0.142117 12 C -0.081026 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.425749 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058994 12 C 0.048809 14 C -0.059457 16 C 0.049295 18 C 0.022127 21 C 0.022040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0676 Y= -0.0011 Z= 0.2343 Tot= 0.2439 N-N= 3.833720670452D+02 E-N=-6.904777209082D+02 KE=-3.754928062889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.544 -0.034 83.830 10.139 0.012 46.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000019207 -0.000000148 0.000001033 2 6 -0.000052660 0.000104958 0.000035985 3 1 -0.000002117 0.000002665 -0.000010257 4 6 -0.000079157 -0.000099841 0.000055069 5 1 0.000005026 -0.000003835 -0.000015210 6 8 0.000010147 0.000003722 -0.000000883 7 6 0.000005426 -0.000003057 0.000005038 8 1 0.000000964 -0.000001150 0.000000516 9 1 0.000000443 -0.000000300 0.000000055 10 6 -0.000039911 0.000080951 -0.000035657 11 1 -0.000005525 0.000000380 0.000005330 12 6 0.000109914 -0.000003302 -0.000030976 13 1 -0.000013629 -0.000009422 0.000008025 14 6 -0.000028742 -0.000081552 -0.000036678 15 1 -0.000004585 0.000000124 0.000004431 16 6 0.000090155 0.000003989 -0.000012735 17 1 -0.000006653 0.000004939 0.000003149 18 6 -0.000004438 -0.000001182 0.000013260 19 1 -0.000000608 -0.000000062 0.000001807 20 1 -0.000000469 0.000001250 0.000000338 21 6 -0.000004669 0.000001310 0.000010601 22 1 -0.000000641 0.000000000 -0.000005968 23 1 0.000002523 -0.000000438 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109914 RMS 0.000033145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 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 8 0 1.677584 -1.165533 -0.179748 2 6 0 0.622243 0.694022 -0.986074 3 1 0 0.333383 1.424572 -1.717513 4 6 0 0.622238 -0.692465 -0.987493 5 1 0 0.331817 -1.421928 -1.719291 6 8 0 1.678093 1.165207 -0.177590 7 6 0 2.342629 -0.000775 0.379166 8 1 0 2.198979 -0.001780 1.467218 9 1 0 3.384549 -0.000702 0.032304 10 6 0 -2.041208 -0.707827 -0.680774 11 1 0 -2.630426 -1.243805 -1.418184 12 6 0 -1.131135 -1.358551 0.126236 13 1 0 -0.955713 -2.429450 0.027145 14 6 0 -2.040371 0.709880 -0.679973 15 1 0 -2.629027 1.247455 -1.416633 16 6 0 -1.129129 1.358467 0.127612 17 1 0 -0.953001 2.429450 0.030276 18 6 0 -0.722359 -0.771432 1.452563 19 1 0 0.269305 -1.162372 1.755744 20 1 0 -1.439008 -1.142879 2.215702 21 6 0 -0.721999 0.769291 1.453622 22 1 0 0.269448 1.159348 1.758568 23 1 0 -1.439469 1.139998 2.216360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.285137 0.000000 3 H 3.298522 1.073381 0.000000 4 C 1.410674 1.386488 2.257923 0.000000 5 H 2.060829 2.258140 2.846501 1.073307 0.000000 6 O 2.330741 1.410844 2.060796 2.285108 3.298873 7 C 1.453042 2.303552 3.234927 2.303463 3.235207 8 H 2.082948 2.998146 3.956949 2.998127 3.956886 9 H 2.077385 3.024908 3.795113 3.024712 3.795674 10 C 3.780203 3.025286 3.355687 2.681092 2.686951 11 H 4.483168 3.810741 3.999249 3.327055 2.982831 12 C 2.831922 2.919696 3.645545 2.181371 2.355890 13 H 2.928232 3.643163 4.422566 2.556665 2.392253 14 C 4.194113 2.680198 2.687374 3.025000 3.354410 15 H 5.089135 3.326022 2.982913 3.810272 3.997975 16 C 3.787174 2.179240 2.355377 2.918402 3.643626 17 H 4.459595 2.554617 2.391512 3.641921 4.420956 18 C 2.929075 3.146817 3.998300 2.787122 3.405156 19 H 2.393614 3.329914 4.331270 2.805481 3.485275 20 H 3.930883 4.227804 5.020295 3.835631 4.324102 21 C 3.488473 2.786533 3.405778 3.146863 3.997417 22 H 3.338411 2.806074 3.486771 3.330845 4.331556 23 H 4.557721 3.834727 4.324274 4.227674 5.018990 6 7 8 9 10 6 O 0.000000 7 C 1.452963 0.000000 8 H 2.082925 1.097494 0.000000 9 H 2.077352 1.098139 1.861331 0.000000 10 C 4.194597 4.565241 4.805367 5.517911 0.000000 11 H 5.089768 5.432023 5.761191 6.311033 1.085460 12 C 3.788591 3.738257 3.837801 4.716352 1.379471 13 H 4.460987 4.111136 4.233139 4.973601 2.154863 14 C 3.779773 4.564811 4.805099 5.517429 1.417707 15 H 4.482552 5.431421 5.760801 6.310341 2.170287 16 C 2.830370 3.736834 3.836811 4.714839 2.398946 17 H 2.926461 4.109610 4.232099 4.971919 3.395923 18 C 3.488572 3.337700 3.021058 4.413371 2.508891 19 H 3.337677 2.746443 2.270212 3.744925 3.388466 20 H 4.557568 4.356380 3.885522 5.416502 2.990232 21 C 2.928829 3.337575 3.021068 4.413249 2.911672 22 H 2.394373 2.747128 2.270725 3.745604 3.843938 23 H 3.930753 4.356709 3.886280 5.416866 3.488543 11 12 13 14 15 11 H 0.000000 12 C 2.155521 0.000000 13 H 2.509860 1.089686 0.000000 14 C 2.170254 2.398977 3.395864 0.000000 15 H 2.491260 3.378667 4.290000 1.085436 0.000000 16 C 3.378638 2.717019 3.793215 1.379572 2.155623 17 H 4.290057 3.793401 4.858902 2.154936 2.509925 18 C 3.479230 1.506967 2.198930 2.911898 3.992940 19 H 4.299871 2.157548 2.468645 3.843520 4.926618 20 H 3.825544 2.123009 2.584302 3.489884 4.508181 21 C 3.992733 2.541074 3.510186 2.508756 3.479045 22 H 4.927085 3.311489 4.168731 3.388771 4.300096 23 H 4.506750 3.272069 4.215168 2.989118 3.824295 16 17 18 19 20 16 C 0.000000 17 H 1.089725 0.000000 18 C 2.541146 3.510233 0.000000 19 H 3.310749 4.168028 1.108219 0.000000 20 H 3.273053 4.215902 1.110829 1.769258 0.000000 21 C 1.507045 2.198954 1.540724 2.192097 2.179740 22 H 2.157704 2.468711 2.192084 2.321722 2.903110 23 H 2.122947 2.584241 2.179724 2.903960 2.282877 21 22 23 21 C 0.000000 22 H 1.108199 0.000000 23 H 1.110835 1.769279 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): 1.8962968 1.0947225 1.0205748 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 383.2096173115 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.037064 -0.000024 0.036925 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.642121222023E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.73D-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 8 0.000390868 -0.000289573 0.000629228 2 6 0.009006318 -0.002781436 -0.007070851 3 1 -0.000752519 0.000114876 0.000959265 4 6 0.008953136 0.002786870 -0.007031889 5 1 -0.000743385 -0.000115389 0.000953685 6 8 0.000377253 0.000290337 0.000622126 7 6 0.000795001 -0.000005675 0.000489191 8 1 0.000030748 -0.000000946 0.000028429 9 1 0.000051592 -0.000000337 0.000033526 10 6 0.000534353 -0.002732244 0.001030517 11 1 0.000435925 0.000172576 -0.000415908 12 6 -0.010148668 -0.003170332 0.005002754 13 1 -0.000164291 -0.000068525 0.000160035 14 6 0.000549156 0.002730167 0.001034877 15 1 0.000437011 -0.000172363 -0.000417669 16 6 -0.010195847 0.003179278 0.005039707 17 1 -0.000155179 0.000062886 0.000153962 18 6 0.000092751 0.000040672 -0.000501003 19 1 0.000032495 -0.000033826 -0.000280522 20 1 0.000172170 0.000070785 0.000182914 21 6 0.000092798 -0.000041123 -0.000501460 22 1 0.000032918 0.000033981 -0.000288317 23 1 0.000175398 -0.000070661 0.000187402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010195847 RMS 0.002894818 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 = 0.000020050 at pt 18 Maximum DWI gradient std dev = 0.029129633 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.25761 # 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 8 0 1.678192 -1.165911 -0.178989 2 6 0 0.636512 0.688786 -0.996971 3 1 0 0.319023 1.430280 -1.703876 4 6 0 0.636420 -0.687230 -0.998322 5 1 0 0.317597 -1.427599 -1.705718 6 8 0 1.678686 1.165585 -0.176839 7 6 0 2.343892 -0.000784 0.379905 8 1 0 2.199619 -0.001785 1.467788 9 1 0 3.385724 -0.000704 0.032959 10 6 0 -2.040095 -0.712424 -0.678868 11 1 0 -2.623049 -1.241226 -1.426333 12 6 0 -1.147478 -1.363239 0.133766 13 1 0 -0.959606 -2.431540 0.030513 14 6 0 -2.039240 0.714471 -0.678064 15 1 0 -2.621611 1.244873 -1.424825 16 6 0 -1.145557 1.363173 0.135204 17 1 0 -0.956769 2.431495 0.033570 18 6 0 -0.722308 -0.771379 1.451898 19 1 0 0.270260 -1.162793 1.750498 20 1 0 -1.435550 -1.141613 2.219716 21 6 0 -0.721944 0.769238 1.452959 22 1 0 0.270456 1.159766 1.753203 23 1 0 -1.435919 1.138733 2.220464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.279055 0.000000 3 H 3.303456 1.072533 0.000000 4 C 1.409159 1.376017 2.254417 0.000000 5 H 2.061698 2.254577 2.857880 1.072476 0.000000 6 O 2.331497 1.409283 2.061695 2.279052 3.303731 7 C 1.453630 2.299226 3.238855 2.299169 3.239058 8 H 2.083015 2.999205 3.955617 2.999187 3.955515 9 H 2.078051 3.015679 3.803809 3.015548 3.804265 10 C 3.779045 3.037895 3.347724 2.695629 2.669196 11 H 4.479086 3.812354 3.983687 3.333803 2.959762 12 C 2.849766 2.944825 3.651205 2.218311 2.352507 13 H 2.933204 3.652363 4.422291 2.578453 2.377740 14 C 4.195737 2.694812 2.669472 3.037514 3.346524 15 H 5.084514 3.332815 2.959658 3.811783 3.982455 16 C 3.803753 2.216391 2.351960 2.943548 3.649414 17 H 4.464250 2.576353 2.376720 3.650959 4.420605 18 C 2.928796 3.158392 3.986300 2.802998 3.388594 19 H 2.388557 3.333328 4.319618 2.813582 3.466669 20 H 3.930619 4.241566 5.008766 3.854256 4.308637 21 C 3.488368 2.802505 3.389129 3.158359 3.985472 22 H 3.335245 2.814121 3.467987 3.334098 4.319817 23 H 4.557022 3.853481 4.308744 4.241381 5.007573 6 7 8 9 10 6 O 0.000000 7 C 1.453575 0.000000 8 H 2.083009 1.097409 0.000000 9 H 2.078034 1.098082 1.861608 0.000000 10 C 4.196222 4.565827 4.805030 5.518401 0.000000 11 H 5.085165 5.428784 5.759364 6.306646 1.085436 12 C 3.805080 3.755867 3.851783 4.734616 1.371386 13 H 4.465746 4.116279 4.236764 4.979042 2.150823 14 C 3.778585 4.565385 4.804751 5.517904 1.426895 15 H 4.478427 5.428161 5.758960 6.305923 2.173850 16 C 2.848291 3.754532 3.850856 4.733194 2.402293 17 H 2.931284 4.114644 4.235637 4.977232 3.400792 18 C 3.488465 3.338349 3.021620 4.413984 2.506033 19 H 3.334612 2.743855 2.269425 3.742527 3.382660 20 H 4.556874 4.355522 3.883175 5.415557 2.991901 21 C 2.928542 3.338223 3.021627 4.413859 2.911620 22 H 2.389186 2.744442 2.269875 3.743103 3.841707 23 H 3.930465 4.355816 3.883869 5.415879 3.492555 11 12 13 14 15 11 H 0.000000 12 C 2.150838 0.000000 13 H 2.511233 1.089598 0.000000 14 C 2.173820 2.402329 3.400747 0.000000 15 H 2.486100 3.377058 4.289089 1.085418 0.000000 16 C 3.377021 2.726413 3.800708 1.371455 2.150911 17 H 4.289136 3.800844 4.863037 2.150892 2.511312 18 C 3.481061 1.506167 2.198358 2.911838 3.993514 19 H 4.297632 2.159626 2.465895 3.841331 4.923661 20 H 3.835851 2.117379 2.585159 3.493797 4.514946 21 C 3.993305 2.543385 3.510672 2.505898 3.480891 22 H 4.924082 3.316424 4.168716 3.382904 4.297808 23 H 4.513603 3.270684 4.215401 2.990896 3.834744 16 17 18 19 20 16 C 0.000000 17 H 1.089625 0.000000 18 C 2.543449 3.510702 0.000000 19 H 3.315752 4.168015 1.107952 0.000000 20 H 3.271580 4.216108 1.111455 1.769294 0.000000 21 C 1.506215 2.198387 1.540618 2.192200 2.179105 22 H 2.159719 2.465870 2.192188 2.322560 2.902488 23 H 2.117308 2.585213 2.179097 2.903263 2.280345 21 22 23 21 C 0.000000 22 H 1.107934 0.000000 23 H 1.111463 1.769320 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): 1.8911222 1.0907849 1.0172015 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 382.9673268962 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000123 0.000000 0.000185 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885698316796E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=5.38D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.57D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.93D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.37D-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 8 0.000954300 -0.000490501 0.001053321 2 6 0.014162626 -0.004024145 -0.011220336 3 1 -0.001040105 0.000271265 0.001236731 4 6 0.014110318 0.004025682 -0.011175325 5 1 -0.001036677 -0.000271651 0.001233050 6 8 0.000945420 0.000485619 0.001043989 7 6 0.001359947 -0.000005093 0.000796606 8 1 0.000061164 0.000000411 0.000048426 9 1 0.000100726 -0.000000117 0.000057845 10 6 0.000611032 -0.003795122 0.001491290 11 1 0.000633024 0.000237466 -0.000656764 12 6 -0.015909050 -0.005001303 0.007986473 13 1 -0.000413121 -0.000191542 0.000338679 14 6 0.000615714 0.003791189 0.001495298 15 1 0.000634677 -0.000238226 -0.000659003 16 6 -0.015964417 0.005018200 0.008027425 17 1 -0.000410116 0.000189583 0.000337287 18 6 -0.000122862 0.000016664 -0.000603547 19 1 0.000075385 -0.000038063 -0.000499902 20 1 0.000335036 0.000124554 0.000382600 21 6 -0.000118786 -0.000017328 -0.000597941 22 1 0.000077394 0.000037768 -0.000502611 23 1 0.000338373 -0.000125311 0.000386408 ------------------------------------------------------------------- Cartesian Forces: Max 0.015964417 RMS 0.004536190 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 = 0.000016826 at pt 45 Maximum DWI gradient std dev = 0.018880936 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 0.51519 # 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 8 0 1.679066 -1.166294 -0.178163 2 6 0 0.650922 0.684668 -1.008323 3 1 0 0.306782 1.435226 -1.691656 4 6 0 0.650781 -0.683112 -1.009631 5 1 0 0.305398 -1.432529 -1.693523 6 8 0 1.679554 1.165963 -0.176020 7 6 0 2.345323 -0.000789 0.380722 8 1 0 2.200440 -0.001780 1.468429 9 1 0 3.387080 -0.000706 0.033692 10 6 0 -2.039527 -0.716173 -0.677360 11 1 0 -2.615883 -1.238685 -1.434359 12 6 0 -1.163640 -1.368260 0.141835 13 1 0 -0.965756 -2.434331 0.035192 14 6 0 -2.038669 0.718216 -0.676551 15 1 0 -2.614429 1.242324 -1.432878 16 6 0 -1.161772 1.368210 0.143313 17 1 0 -0.962889 2.434272 0.038236 18 6 0 -0.722573 -0.771379 1.451405 19 1 0 0.271409 -1.163137 1.744164 20 1 0 -1.431165 -1.140095 2.225032 21 6 0 -0.722205 0.769237 1.452472 22 1 0 0.271630 1.160108 1.746844 23 1 0 -1.431502 1.137204 2.225825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.274270 0.000000 3 H 3.307829 1.071781 0.000000 4 C 1.407897 1.367780 2.251854 0.000000 5 H 2.062562 2.251979 2.867756 1.071739 0.000000 6 O 2.332258 1.407998 2.062562 2.274283 3.308064 7 C 1.454185 2.295712 3.242306 2.295675 3.242479 8 H 2.083071 3.001086 3.954373 3.001073 3.954260 9 H 2.078650 3.007007 3.811425 3.006914 3.811844 10 C 3.778854 3.051297 3.341030 2.710951 2.654134 11 H 4.475473 3.814815 3.969631 3.340681 2.939153 12 C 2.867780 2.971534 3.658328 2.255532 2.351753 13 H 2.940837 3.664796 4.424345 2.602233 2.368100 14 C 4.197775 2.710184 2.654370 3.050869 3.339848 15 H 5.080339 3.339723 2.938988 3.814189 3.968396 16 C 3.820656 2.253742 2.351224 2.970277 3.656596 17 H 4.471110 2.600151 2.366999 3.663337 4.422634 18 C 2.929047 3.171249 3.975866 2.819679 3.374080 19 H 2.382614 3.336854 4.307853 2.820946 3.448394 20 H 3.930594 4.256693 4.999319 3.873807 4.296073 21 C 3.488746 2.819245 3.374596 3.171177 3.975051 22 H 3.331467 2.821498 3.449668 3.337569 4.308020 23 H 4.556412 3.873112 4.296174 4.256481 4.998164 6 7 8 9 10 6 O 0.000000 7 C 1.454140 0.000000 8 H 2.083065 1.097314 0.000000 9 H 2.078639 1.098037 1.861877 0.000000 10 C 4.198255 4.567081 4.805423 5.519561 0.000000 11 H 5.080997 5.425908 5.757871 6.302644 1.085474 12 C 3.821920 3.773575 3.865766 4.752993 1.365092 13 H 4.472628 4.123683 4.242200 4.986954 2.147739 14 C 3.778385 4.566638 4.805140 5.519061 1.434390 15 H 4.474798 5.425276 5.757460 6.301909 2.176472 16 C 2.866358 3.772299 3.864877 4.751631 2.405953 17 H 2.938880 4.122024 4.241043 4.985114 3.405368 18 C 3.488843 3.339485 3.022677 4.415098 2.503808 19 H 3.330869 2.740647 2.268466 3.739567 3.376977 20 H 4.556263 4.354465 3.880304 5.414394 2.995613 21 C 2.928793 3.339359 3.022677 4.414971 2.911694 22 H 2.383210 2.741200 2.268878 3.740108 3.839093 23 H 3.930440 4.354750 3.880971 5.414704 3.497597 11 12 13 14 15 11 H 0.000000 12 C 2.147135 0.000000 13 H 2.512384 1.089513 0.000000 14 C 2.176445 2.405996 3.405331 0.000000 15 H 2.481010 3.376339 4.288491 1.085459 0.000000 16 C 3.376299 2.736472 3.809125 1.365144 2.147193 17 H 4.288536 3.809237 4.868605 2.147806 2.512470 18 C 3.482906 1.505251 2.197773 2.911906 3.994147 19 H 4.294784 2.160763 2.463147 3.838724 4.920152 20 H 3.847651 2.112662 2.585934 3.498795 4.522869 21 C 3.993941 2.545885 3.511531 2.503681 3.482753 22 H 4.920568 3.320948 4.169037 3.377216 4.294965 23 H 4.521565 3.269880 4.215644 2.994660 3.846619 16 17 18 19 20 16 C 0.000000 17 H 1.089533 0.000000 18 C 2.545947 3.511552 0.000000 19 H 3.320308 4.168336 1.107782 0.000000 20 H 3.270738 4.216332 1.112004 1.769328 0.000000 21 C 1.505286 2.197802 1.540617 2.192355 2.178307 22 H 2.160846 2.463101 2.192342 2.323246 2.901570 23 H 2.112576 2.586026 2.178301 2.902321 2.277299 21 22 23 21 C 0.000000 22 H 1.107764 0.000000 23 H 1.112015 1.769352 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): 1.8852369 1.0863927 1.0134959 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 382.6780662586 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120313078643E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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=1.89D-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=1.39D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.51D-08 Max=8.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.67D-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 8 0.001595544 -0.000578681 0.001316274 2 6 0.016647442 -0.003583787 -0.013498063 3 1 -0.000996596 0.000300595 0.001204404 4 6 0.016591011 0.003585771 -0.013451060 5 1 -0.000992505 -0.000299774 0.001201606 6 8 0.001587468 0.000570894 0.001304312 7 6 0.001786826 -0.000005597 0.001010754 8 1 0.000091501 0.000000504 0.000064494 9 1 0.000140028 -0.000000242 0.000076530 10 6 0.000178991 -0.003606111 0.001360561 11 1 0.000694299 0.000258985 -0.000745718 12 6 -0.018389141 -0.006081361 0.009746069 13 1 -0.000745505 -0.000312335 0.000542555 14 6 0.000181563 0.003601907 0.001364783 15 1 0.000695872 -0.000259871 -0.000748218 16 6 -0.018449628 0.006100320 0.009792107 17 1 -0.000743023 0.000311069 0.000541584 18 6 -0.000539642 -0.000043556 -0.000441091 19 1 0.000109740 -0.000029035 -0.000685565 20 1 0.000488337 0.000166437 0.000580283 21 6 -0.000536084 0.000042852 -0.000433306 22 1 0.000112067 0.000028971 -0.000687999 23 1 0.000491436 -0.000167954 0.000584704 ------------------------------------------------------------------- Cartesian Forces: Max 0.018449628 RMS 0.005302890 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 = 0.000011180 at pt 45 Maximum DWI gradient std dev = 0.010366511 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.77279 # 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 8 0 1.680261 -1.166668 -0.177294 2 6 0 0.665404 0.681630 -1.020054 3 1 0 0.297141 1.439380 -1.681458 4 6 0 0.665215 -0.680072 -1.021323 5 1 0 0.295799 -1.436668 -1.683350 6 8 0 1.680745 1.166333 -0.175159 7 6 0 2.346943 -0.000794 0.381615 8 1 0 2.201470 -0.001775 1.469145 9 1 0 3.388659 -0.000709 0.034543 10 6 0 -2.039460 -0.719132 -0.676223 11 1 0 -2.609131 -1.236257 -1.442050 12 6 0 -1.179595 -1.373492 0.150302 13 1 0 -0.974782 -2.437934 0.041478 14 6 0 -2.038600 0.721171 -0.675410 15 1 0 -2.607662 1.239888 -1.440595 16 6 0 -1.177778 1.373459 0.151819 17 1 0 -0.971894 2.437864 0.044515 18 6 0 -0.723200 -0.771432 1.451149 19 1 0 0.272751 -1.163331 1.736694 20 1 0 -1.425753 -1.138399 2.231736 21 6 0 -0.722829 0.769290 1.452224 22 1 0 0.272997 1.160303 1.739351 23 1 0 -1.426061 1.135491 2.232576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.270768 0.000000 3 H 3.311649 1.071101 0.000000 4 C 1.406939 1.361703 2.250185 0.000000 5 H 2.063453 2.250280 2.876049 1.071068 0.000000 6 O 2.333002 1.407018 2.063456 2.270793 3.311846 7 C 1.454685 2.293022 3.245313 2.293003 3.245460 8 H 2.083122 3.003773 3.953441 3.003763 3.953318 9 H 2.079173 2.998980 3.817853 2.998922 3.818235 10 C 3.779622 3.065395 3.336073 2.726883 2.642461 11 H 4.472508 3.818239 3.957622 3.347790 2.921815 12 C 2.885978 2.999547 3.667199 2.292784 2.354369 13 H 2.951818 3.680861 4.429431 2.628539 2.364728 14 C 4.200236 2.726166 2.642659 3.064924 3.334911 15 H 5.076783 3.346859 2.921591 3.817560 3.956383 16 C 3.837831 2.291120 2.353856 2.998312 3.665527 17 H 4.480600 2.626482 2.363557 3.679356 4.427704 18 C 2.929959 3.185350 3.967621 2.837104 3.362437 19 H 2.375804 3.340317 4.296332 2.827406 3.431027 20 H 3.930845 4.273123 4.992634 3.894175 4.287260 21 C 3.489714 2.836729 3.362934 3.185239 3.966822 22 H 3.326968 2.827972 3.432259 3.340978 4.296471 23 H 4.555946 3.893560 4.287357 4.272887 4.991520 6 7 8 9 10 6 O 0.000000 7 C 1.454648 0.000000 8 H 2.083114 1.097216 0.000000 9 H 2.079167 1.098013 1.862123 0.000000 10 C 4.200710 4.568979 4.806526 5.521395 0.000000 11 H 5.077448 5.423540 5.756811 6.299237 1.085557 12 C 3.839033 3.791342 3.879762 4.771465 1.360404 13 H 4.482130 4.133909 4.249904 4.997973 2.145440 14 C 3.779146 4.568536 4.806242 5.520896 1.440304 15 H 4.471820 5.422901 5.756393 6.298491 2.178274 16 C 2.884609 3.790123 3.878909 4.770162 2.409789 17 H 2.949837 4.132235 4.248723 4.996115 3.409660 18 C 3.489808 3.341191 3.024300 4.416806 2.502197 19 H 3.326404 2.736787 2.267323 3.736027 3.371321 20 H 4.555794 4.353197 3.876881 5.412999 3.001441 21 C 2.929708 3.341067 3.024294 4.416679 2.911907 22 H 2.376371 2.737306 2.267696 3.736532 3.835979 23 H 3.930697 4.353476 3.877523 5.413302 3.503854 11 12 13 14 15 11 H 0.000000 12 C 2.144292 0.000000 13 H 2.513160 1.089416 0.000000 14 C 2.178249 2.409835 3.409631 0.000000 15 H 2.476146 3.376401 4.288264 1.085544 0.000000 16 C 3.376359 2.746952 3.818389 1.360442 2.144340 17 H 4.288308 3.818477 4.875799 2.145504 2.513252 18 C 3.484738 1.504320 2.197202 2.912113 3.994846 19 H 4.291267 2.161046 2.460632 3.835615 4.916036 20 H 3.860914 2.109083 2.586386 3.505008 4.532017 21 C 3.994643 2.548558 3.512829 2.502078 3.484603 22 H 4.916449 3.324939 4.169776 3.371556 4.291456 23 H 4.530752 3.269802 4.215913 3.000541 3.859957 16 17 18 19 20 16 C 0.000000 17 H 1.089432 0.000000 18 C 2.548619 3.512841 0.000000 19 H 3.324330 4.169079 1.107718 0.000000 20 H 3.270623 4.216585 1.112457 1.769351 0.000000 21 C 1.504344 2.197230 1.540722 2.192516 2.177388 22 H 2.161121 2.460567 2.192503 2.323635 2.900384 23 H 2.108986 2.586514 2.177383 2.901111 2.273891 21 22 23 21 C 0.000000 22 H 1.107702 0.000000 23 H 1.112469 1.769374 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): 1.8786897 1.0815389 1.0094714 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 382.3406559395 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000088 0.000000 0.000199 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155097386684E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-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=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.74D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=4.95D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.57D-09 Max=8.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002179998 -0.000572323 0.001404429 2 6 0.017450105 -0.002744244 -0.014437568 3 1 -0.000776344 0.000269394 0.001003508 4 6 0.017396257 0.002748225 -0.014391634 5 1 -0.000772492 -0.000268767 0.001000615 6 8 0.002173815 0.000562383 0.001390639 7 6 0.002082605 -0.000005631 0.001132679 8 1 0.000115514 0.000000555 0.000074861 9 1 0.000170822 -0.000000364 0.000094018 10 6 -0.000273537 -0.002993200 0.001088382 11 1 0.000675264 0.000252225 -0.000739459 12 6 -0.019056244 -0.006432261 0.010494516 13 1 -0.001074295 -0.000410274 0.000727690 14 6 -0.000273436 0.002988901 0.001092118 15 1 0.000676794 -0.000253216 -0.000741911 16 6 -0.019115843 0.006451625 0.010541269 17 1 -0.001072727 0.000409430 0.000727350 18 6 -0.001002956 -0.000105970 -0.000147789 19 1 0.000130713 -0.000010350 -0.000825924 20 1 0.000615138 0.000184736 0.000736788 21 6 -0.001000332 0.000105434 -0.000137931 22 1 0.000133065 0.000010472 -0.000828192 23 1 0.000618114 -0.000186780 0.000741548 ------------------------------------------------------------------- Cartesian Forces: Max 0.019115843 RMS 0.005549905 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 = 0.000006742 at pt 34 Maximum DWI gradient std dev = 0.007224466 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 1.03040 # 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 8 0 1.681769 -1.167009 -0.176431 2 6 0 0.679873 0.679427 -1.032015 3 1 0 0.290311 1.442750 -1.673545 4 6 0 0.679642 -0.677866 -1.033247 5 1 0 0.289007 -1.440027 -1.675461 6 8 0 1.682250 1.166667 -0.174305 7 6 0 2.348742 -0.000798 0.382569 8 1 0 2.202682 -0.001769 1.469922 9 1 0 3.390475 -0.000713 0.035551 10 6 0 -2.039765 -0.721445 -0.675367 11 1 0 -2.602885 -1.233986 -1.449247 12 6 0 -1.195369 -1.378737 0.158991 13 1 0 -0.986734 -2.442255 0.049346 14 6 0 -2.038906 0.723480 -0.674551 15 1 0 -2.601402 1.237608 -1.447817 16 6 0 -1.193600 1.378720 0.160547 17 1 0 -0.983834 2.442179 0.052382 18 6 0 -0.724194 -0.771529 1.451156 19 1 0 0.274235 -1.163334 1.728160 20 1 0 -1.419359 -1.136673 2.239662 21 6 0 -0.723822 0.769386 1.452239 22 1 0 0.274505 1.160308 1.730796 23 1 0 -1.419640 1.133743 2.240550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.268292 0.000000 3 H 3.314868 1.070505 0.000000 4 C 1.406291 1.357294 2.249127 0.000000 5 H 2.064320 2.249197 2.882778 1.070479 0.000000 6 O 2.333677 1.406353 2.064324 2.268326 3.315034 7 C 1.455123 2.291043 3.247857 2.291037 3.247980 8 H 2.083173 3.007102 3.952870 3.007093 3.952742 9 H 2.079629 2.991597 3.823037 2.991568 3.823387 10 C 3.781175 3.079947 3.333070 2.743201 2.634336 11 H 4.470213 3.822530 3.947887 3.355191 2.908034 12 C 2.904351 3.028377 3.677802 2.329875 2.360581 13 H 2.966165 3.700246 4.437619 2.657422 2.367897 14 C 4.203034 2.742531 2.634500 3.079437 3.331930 15 H 5.073870 3.354285 2.907756 3.821801 3.946646 16 C 3.855131 2.328329 2.360081 3.027164 3.676191 17 H 4.492665 2.655397 2.366670 3.698706 4.435886 18 C 2.931570 3.200440 3.961819 2.855134 3.353983 19 H 2.368254 3.343483 4.285269 2.832914 3.414881 20 H 3.931337 4.290555 4.988946 3.915130 4.282374 21 C 3.491283 2.854815 3.354461 3.200296 3.961040 22 H 3.321793 2.833495 3.416073 3.344092 4.285387 23 H 4.555655 3.914593 4.282471 4.290299 4.987877 6 7 8 9 10 6 O 0.000000 7 C 1.455093 0.000000 8 H 2.083164 1.097119 0.000000 9 H 2.079627 1.098011 1.862330 0.000000 10 C 4.203501 4.571384 4.808175 5.523800 0.000000 11 H 5.074543 5.421707 5.756160 6.296503 1.085676 12 C 3.856275 3.809124 3.893754 4.790005 1.356906 13 H 4.494198 4.146945 4.259856 5.012113 2.143659 14 C 3.780695 4.570945 4.807891 5.523303 1.444925 15 H 4.469512 5.421060 5.755734 6.295745 2.179450 16 C 2.903033 3.807959 3.892935 4.788758 2.413594 17 H 2.964173 4.145266 4.258660 5.010248 3.413667 18 C 3.491375 3.343477 3.026464 4.419117 2.501067 19 H 3.321262 2.732340 2.266015 3.731965 3.365532 20 H 4.555501 4.351734 3.872943 5.411378 3.009105 21 C 2.931324 3.343356 3.026453 4.418993 2.912214 22 H 2.368796 2.732827 2.266351 3.732438 3.832292 23 H 3.931199 4.352009 3.873561 5.411674 3.511247 11 12 13 14 15 11 H 0.000000 12 C 2.142075 0.000000 13 H 2.513491 1.089321 0.000000 14 C 2.179427 2.413642 3.413645 0.000000 15 H 2.471596 3.376985 4.288361 1.085666 0.000000 16 C 3.376944 2.757458 3.828186 1.356933 2.142114 17 H 4.288404 3.828252 4.884436 2.143720 2.513586 18 C 3.486500 1.503461 2.196662 2.912413 3.995571 19 H 4.287042 2.160653 2.458474 3.831933 4.911277 20 H 3.875339 2.106646 2.586346 3.512356 4.542240 21 C 3.995372 2.551329 3.514522 2.500958 3.486383 22 H 4.911689 3.328340 4.170906 3.365766 4.287237 23 H 4.541015 3.270435 4.216224 3.008259 3.874456 16 17 18 19 20 16 C 0.000000 17 H 1.089333 0.000000 18 C 2.551389 3.514527 0.000000 19 H 3.327760 4.170215 1.107747 0.000000 20 H 3.271221 4.216878 1.112801 1.769352 0.000000 21 C 1.503479 2.196689 1.540915 2.192637 2.176435 22 H 2.160722 2.458390 2.192622 2.323644 2.899007 23 H 2.106543 2.586505 2.176431 2.899711 2.270417 21 22 23 21 C 0.000000 22 H 1.107732 0.000000 23 H 1.112813 1.769373 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): 1.8716920 1.0762873 1.0052000 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 381.9639847446 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190451108068E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.78D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.49D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.13D-09 Max=5.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002652678 -0.000493258 0.001340710 2 6 0.017285202 -0.001953315 -0.014493099 3 1 -0.000493891 0.000215632 0.000736023 4 6 0.017237322 0.001959027 -0.014450745 5 1 -0.000490421 -0.000215183 0.000733273 6 8 0.002648961 0.000482052 0.001325687 7 6 0.002273790 -0.000005338 0.001183686 8 1 0.000130806 0.000000554 0.000080007 9 1 0.000194258 -0.000000473 0.000111126 10 6 -0.000613507 -0.002330119 0.000822975 11 1 0.000612829 0.000230057 -0.000679526 12 6 -0.018751137 -0.006267211 0.010565786 13 1 -0.001357354 -0.000475152 0.000877578 14 6 -0.000615295 0.002325832 0.000826391 15 1 0.000614256 -0.000231087 -0.000681742 16 6 -0.018806826 0.006285516 0.010610432 17 1 -0.001356682 0.000474784 0.000877803 18 6 -0.001431532 -0.000151877 0.000181629 19 1 0.000137697 0.000012482 -0.000921167 20 1 0.000707955 0.000179427 0.000839315 21 6 -0.001429892 0.000151618 0.000192959 22 1 0.000139986 -0.000012156 -0.000923305 23 1 0.000710797 -0.000181814 0.000844207 ------------------------------------------------------------------- Cartesian Forces: Max 0.018806826 RMS 0.005498319 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 = 0.000004044 at pt 34 Maximum DWI gradient std dev = 0.005243891 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.28802 # 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 8 0 1.683576 -1.167292 -0.175626 2 6 0 0.694282 0.677840 -1.044067 3 1 0 0.286294 1.445394 -1.668000 4 6 0 0.694014 -0.676273 -1.045266 5 1 0 0.285024 -1.442661 -1.669940 6 8 0 1.684055 1.166942 -0.173510 7 6 0 2.350713 -0.000803 0.383568 8 1 0 2.204030 -0.001764 1.470742 9 1 0 3.392533 -0.000718 0.036754 10 6 0 -2.040337 -0.723246 -0.674721 11 1 0 -2.597221 -1.231905 -1.455842 12 6 0 -1.210988 -1.383837 0.167778 13 1 0 -1.001514 -2.447162 0.058722 14 6 0 -2.039479 0.725277 -0.673902 15 1 0 -2.595725 1.235518 -1.454434 16 6 0 -1.209264 1.383835 0.169370 17 1 0 -0.998611 2.447084 0.061762 18 6 0 -0.725550 -0.771656 1.451432 19 1 0 0.275791 -1.163123 1.718666 20 1 0 -1.412082 -1.135064 2.248584 21 6 0 -0.725177 0.769513 1.452525 22 1 0 0.276085 1.160102 1.721282 23 1 0 -1.412337 1.132110 2.249523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.266584 0.000000 3 H 3.317485 1.069994 0.000000 4 C 1.405918 1.354113 2.248445 0.000000 5 H 2.065128 2.248496 2.888056 1.069973 0.000000 6 O 2.334235 1.405967 2.065132 2.266623 3.317623 7 C 1.455496 2.289642 3.249961 2.289646 3.250066 8 H 2.083232 3.010891 3.952680 3.010882 3.952551 9 H 2.080032 2.984824 3.827028 2.984819 3.827351 10 C 3.783358 3.094769 3.332088 2.759743 2.629700 11 H 4.468596 3.827620 3.940508 3.362964 2.897860 12 C 2.922895 3.057635 3.690052 2.366676 2.370384 13 H 2.983739 3.722567 4.448822 2.688801 2.377494 14 C 4.206095 2.759116 2.629833 3.094226 3.330970 15 H 5.071614 3.362076 2.897533 3.826845 3.939264 16 C 3.872440 2.365237 2.369897 3.056444 3.688501 17 H 4.507127 2.686815 2.376224 3.721001 4.447092 18 C 2.933894 3.216284 3.958535 2.873632 3.348802 19 H 2.360130 3.346188 4.274807 2.837472 3.400129 20 H 3.932039 4.308705 4.988274 3.936442 4.281310 21 C 3.493448 2.873368 3.349264 3.216109 3.957779 22 H 3.316029 2.838066 3.401283 3.346747 4.274908 23 H 4.555575 3.935980 4.281411 4.308432 4.987251 6 7 8 9 10 6 O 0.000000 7 C 1.455471 0.000000 8 H 2.083222 1.097025 0.000000 9 H 2.080033 1.098029 1.862488 0.000000 10 C 4.206557 4.574191 4.810218 5.526691 0.000000 11 H 5.072295 5.420433 5.755880 6.294507 1.085820 12 C 3.873529 3.826887 3.907709 4.808595 1.354255 13 H 4.508655 4.162647 4.271919 5.029236 2.142190 14 C 3.782878 4.573754 4.809934 5.526197 1.448523 15 H 4.467884 5.419778 5.755448 6.293740 2.180175 16 C 2.921627 3.825773 3.906921 4.807401 2.417221 17 H 2.981747 4.160971 4.270714 5.027376 3.417395 18 C 3.493537 3.346333 3.029117 4.422020 2.500307 19 H 3.315530 2.727412 2.264581 3.727477 3.359500 20 H 4.555418 4.350110 3.868550 5.409552 3.018279 21 C 2.933657 3.346215 3.029101 4.421900 2.912585 22 H 2.360649 2.727867 2.264879 3.727919 3.828007 23 H 3.931914 4.350382 3.869145 5.409844 3.519649 11 12 13 14 15 11 H 0.000000 12 C 2.140297 0.000000 13 H 2.513371 1.089235 0.000000 14 C 2.180154 2.417269 3.417380 0.000000 15 H 2.467424 3.377883 4.288739 1.085811 0.000000 16 C 3.377845 2.767673 3.838221 1.354275 2.140330 17 H 4.288781 3.838268 4.894248 2.142248 2.513467 18 C 3.488155 1.502725 2.196160 2.912776 3.996293 19 H 4.282106 2.159740 2.456762 3.827651 4.905879 20 H 3.890592 2.105250 2.585665 3.520713 4.553352 21 C 3.996101 2.554115 3.516539 2.500208 3.488055 22 H 4.906292 3.331123 4.172375 3.359734 4.282307 23 H 4.552170 3.271726 4.216583 3.017488 3.889781 16 17 18 19 20 16 C 0.000000 17 H 1.089244 0.000000 18 C 2.554174 3.516537 0.000000 19 H 3.330571 4.171693 1.107856 0.000000 20 H 3.272479 4.217218 1.113033 1.769327 0.000000 21 C 1.502738 2.196186 1.541169 2.192681 2.175537 22 H 2.159803 2.456660 2.192665 2.323226 2.897540 23 H 2.105146 2.585850 2.175534 2.898220 2.267174 21 22 23 21 C 0.000000 22 H 1.107842 0.000000 23 H 1.113045 1.769347 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): 1.8644385 1.0706997 1.0007420 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 381.5568893395 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000061 0.000000 0.000198 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225003890638E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.02D-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=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.79D-08 Max=3.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.46D-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 8 0.003005186 -0.000368858 0.001159762 2 6 0.016589499 -0.001343918 -0.013984752 3 1 -0.000216518 0.000160118 0.000464446 4 6 0.016549164 0.001350888 -0.013947522 5 1 -0.000213517 -0.000159788 0.000461998 6 8 0.003003998 0.000357187 0.001143846 7 6 0.002383849 -0.000004900 0.001182388 8 1 0.000136616 0.000000538 0.000080637 9 1 0.000211319 -0.000000566 0.000127642 10 6 -0.000827950 -0.001757526 0.000604288 11 1 0.000529905 0.000200432 -0.000594380 12 6 -0.017937913 -0.005781804 0.010225730 13 1 -0.001574355 -0.000506493 0.000986599 14 6 -0.000830950 0.001753295 0.000607776 15 1 0.000531165 -0.000201423 -0.000596260 16 6 -0.017988189 0.005798231 0.010266614 17 1 -0.001574503 0.000506540 0.000987297 18 6 -0.001788034 -0.000175533 0.000490331 19 1 0.000131754 0.000035088 -0.000974900 20 1 0.000765066 0.000156380 0.000889040 21 6 -0.001787232 0.000175617 0.000502460 22 1 0.000133896 -0.000034567 -0.000976902 23 1 0.000767747 -0.000158938 0.000893862 ------------------------------------------------------------------- Cartesian Forces: Max 0.017988189 RMS 0.005278675 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 = 0.000002435 at pt 34 Maximum DWI gradient std dev = 0.003946416 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.54566 # 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 8 0 1.685668 -1.167498 -0.174931 2 6 0 0.708607 0.676691 -1.056089 3 1 0 0.284936 1.447402 -1.664755 4 6 0 0.708306 -0.675118 -1.057257 5 1 0 0.283696 -1.444662 -1.666718 6 8 0 1.686148 1.167140 -0.172826 7 6 0 2.352849 -0.000807 0.384599 8 1 0 2.205457 -0.001758 1.471587 9 1 0 3.394837 -0.000725 0.038184 10 6 0 -2.041099 -0.724650 -0.674236 11 1 0 -2.592190 -1.230036 -1.461779 12 6 0 -1.226477 -1.388676 0.176584 13 1 0 -1.018913 -2.452499 0.069487 14 6 0 -2.040244 0.726678 -0.673414 15 1 0 -2.590683 1.233639 -1.460389 16 6 0 -1.224795 1.388687 0.178209 17 1 0 -1.016015 2.452422 0.072536 18 6 0 -0.727253 -0.771799 1.451972 19 1 0 0.277337 -1.162696 1.708346 20 1 0 -1.404062 -1.133689 2.258254 21 6 0 -0.726879 0.769656 1.453076 22 1 0 0.277654 1.159681 1.710943 23 1 0 -1.404291 1.130708 2.259245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.265418 0.000000 3 H 3.319537 1.069564 0.000000 4 C 1.405765 1.351809 2.247974 0.000000 5 H 2.065859 2.248011 2.892065 1.069548 0.000000 6 O 2.334639 1.405803 2.065864 2.265460 3.319652 7 C 1.455806 2.288694 3.251680 2.288704 3.251770 8 H 2.083302 3.014963 3.952861 3.014950 3.952732 9 H 2.080393 2.978617 3.829955 2.978632 3.830253 10 C 3.786055 3.109734 3.333073 2.776398 2.628328 11 H 4.467657 3.833464 3.935445 3.371178 2.891156 12 C 2.941610 3.087033 3.703814 2.403104 2.383594 13 H 3.004285 3.747409 4.462830 2.722484 2.393102 14 C 4.209371 2.775809 2.628433 3.109162 3.331976 15 H 5.070014 3.370306 2.890786 3.832648 3.934199 16 C 3.889677 2.401765 2.383119 3.085863 3.702319 17 H 4.523732 2.720540 2.391803 3.745827 4.461111 18 C 2.936934 3.232675 3.957698 2.892474 3.346788 19 H 2.351628 3.348349 4.265031 2.841132 3.386828 20 H 3.932934 4.327322 4.990466 3.957903 4.283765 21 C 3.496192 2.892261 3.347235 3.232476 3.956966 22 H 3.309802 2.841736 3.387945 3.348862 4.265118 23 H 4.555744 3.957513 4.283872 4.327038 4.989490 6 7 8 9 10 6 O 0.000000 7 C 1.455786 0.000000 8 H 2.083291 1.096936 0.000000 9 H 2.080397 1.098062 1.862596 0.000000 10 C 4.209828 4.577320 4.812522 5.530010 0.000000 11 H 5.070703 5.419735 5.755929 6.293297 1.085974 12 C 3.890715 3.844610 3.921574 4.827225 1.352196 13 H 4.525247 4.180775 4.285858 5.049096 2.140899 14 C 3.785576 4.576887 4.812237 5.529520 1.451328 15 H 4.466936 5.419072 5.755489 6.292521 2.180591 16 C 2.940391 3.843544 3.920816 4.826083 2.420580 17 H 3.002305 4.179110 4.284651 5.047249 3.420855 18 C 3.496278 3.349738 3.032184 4.425492 2.499835 19 H 3.309335 2.722140 2.263069 3.722690 3.353167 20 H 4.555586 4.348378 3.863773 5.407564 3.028635 21 C 2.936708 3.349625 3.032165 4.425375 2.913002 22 H 2.352126 2.722565 2.263330 3.723103 3.823140 23 H 3.932824 4.348647 3.864346 5.407853 3.528907 11 12 13 14 15 11 H 0.000000 12 C 2.138825 0.000000 13 H 2.512845 1.089161 0.000000 14 C 2.180572 2.420627 3.420846 0.000000 15 H 2.463677 3.378946 4.289359 1.085966 0.000000 16 C 3.378911 2.777364 3.848236 1.352211 2.138853 17 H 4.289399 3.848266 4.904923 2.140952 2.512940 18 C 3.489687 1.502124 2.195697 2.913185 3.996999 19 H 4.276496 2.158430 2.455548 3.822787 4.899882 20 H 3.906351 2.104735 2.584241 3.529925 4.565153 21 C 3.996815 2.556839 3.518790 2.499747 3.489602 22 H 4.900297 3.333285 4.174124 3.353401 4.276701 23 H 4.564015 3.273590 4.216981 3.027898 3.905611 16 17 18 19 20 16 C 0.000000 17 H 1.089168 0.000000 18 C 2.556896 3.518782 0.000000 19 H 3.332758 4.173454 1.108030 0.000000 20 H 3.274309 4.217598 1.113160 1.769278 0.000000 21 C 1.502133 2.195721 1.541455 2.192624 2.174766 22 H 2.158487 2.455430 2.192606 2.322379 2.896077 23 H 2.104633 2.584450 2.174764 2.896733 2.264397 21 22 23 21 C 0.000000 22 H 1.108017 0.000000 23 H 1.113172 1.769297 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): 1.8570931 1.0648306 0.9961433 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 381.1272120385 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258006458371E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.47D-07 Max=8.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.38D-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 8 0.003253971 -0.000227200 0.000899691 2 6 0.015618584 -0.000912170 -0.013137217 3 1 0.000022534 0.000112361 0.000223068 4 6 0.015586078 0.000919833 -0.013105835 5 1 0.000025069 -0.000112096 0.000220976 6 8 0.003255178 0.000215744 0.000883178 7 6 0.002431852 -0.000004392 0.001143699 8 1 0.000133496 0.000000510 0.000077702 9 1 0.000223023 -0.000000632 0.000143134 10 6 -0.000945913 -0.001304867 0.000430841 11 1 0.000441078 0.000168340 -0.000502428 12 6 -0.016870745 -0.005130082 0.009662067 13 1 -0.001719972 -0.000507825 0.001055570 14 6 -0.000949608 0.001300739 0.000434663 15 1 0.000442132 -0.000169240 -0.000503908 16 6 -0.016915073 0.005144225 0.009698467 17 1 -0.001720796 0.000508206 0.001056616 18 6 -0.002061603 -0.000178580 0.000750356 19 1 0.000115046 0.000054483 -0.000992499 20 1 0.000788797 0.000123767 0.000894490 21 6 -0.002061399 0.000179010 0.000762640 22 1 0.000116987 -0.000053783 -0.000994340 23 1 0.000791284 -0.000126348 0.000899071 ------------------------------------------------------------------- Cartesian Forces: Max 0.016915073 RMS 0.004969374 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 = 0.000001456 at pt 34 Maximum DWI gradient std dev = 0.003094875 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.80332 # 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 8 0 1.688039 -1.167617 -0.174394 2 6 0 0.722835 0.675852 -1.067982 3 1 0 0.285989 1.448881 -1.663633 4 6 0 0.722507 -0.674272 -1.069124 5 1 0 0.284777 -1.446134 -1.665616 6 8 0 1.688520 1.167252 -0.172301 7 6 0 2.355143 -0.000811 0.385646 8 1 0 2.206896 -0.001753 1.472433 9 1 0 3.397390 -0.000732 0.039871 10 6 0 -2.042001 -0.725749 -0.673881 11 1 0 -2.587811 -1.228392 -1.467050 12 6 0 -1.241857 -1.393175 0.185365 13 1 0 -1.038652 -2.458100 0.081498 14 6 0 -2.041150 0.727773 -0.673055 15 1 0 -2.586294 1.231986 -1.465676 16 6 0 -1.240215 1.393199 0.187023 17 1 0 -1.035766 2.458027 0.084560 18 6 0 -0.729286 -0.771944 1.452761 19 1 0 0.278785 -1.162068 1.697354 20 1 0 -1.395461 -1.132620 2.268438 21 6 0 -0.728912 0.769801 1.453876 22 1 0 0.279124 1.159062 1.699932 23 1 0 -1.395665 1.129611 2.269480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264618 0.000000 3 H 3.321090 1.069209 0.000000 4 C 1.405767 1.350124 2.247614 0.000000 5 H 2.066509 2.247640 2.895016 1.069197 0.000000 6 O 2.334870 1.405797 2.066514 2.264659 3.321185 7 C 1.456060 2.288086 3.253083 2.288101 3.253160 8 H 2.083385 3.019155 3.953370 3.019139 3.953243 9 H 2.080723 2.972936 3.831986 2.972965 3.832262 10 C 3.789187 3.124760 3.335890 2.793094 2.629904 11 H 4.467388 3.840024 3.932577 3.379882 2.887664 12 C 2.960506 3.116371 3.718924 2.439117 2.399906 13 H 3.027486 3.774361 4.479359 2.758198 2.414114 14 C 4.212840 2.792540 2.629985 3.124164 3.334814 15 H 5.069066 3.379021 2.887255 3.839172 3.931330 16 C 3.906798 2.437866 2.399443 3.115223 3.717483 17 H 4.542187 2.756298 2.412798 3.772772 4.477658 18 C 2.940689 3.249449 3.959137 2.911554 3.347706 19 H 2.342962 3.349958 4.255977 2.843982 3.374952 20 H 3.934034 4.346200 4.995258 3.979346 4.289321 21 C 3.499501 2.911386 3.348140 3.249230 3.958430 22 H 3.303268 2.844595 3.376035 3.350428 4.256054 23 H 4.556205 3.979020 4.289438 4.345908 4.994330 6 7 8 9 10 6 O 0.000000 7 C 1.456043 0.000000 8 H 2.083371 1.096852 0.000000 9 H 2.080730 1.098106 1.862662 0.000000 10 C 4.213292 4.580722 4.814973 5.533721 0.000000 11 H 5.069763 5.419616 5.756251 6.292900 1.086129 12 C 3.907790 3.862280 3.935289 4.845893 1.350553 13 H 4.543683 4.201027 4.301386 5.071376 2.139707 14 C 3.788712 4.580292 4.814688 5.533236 1.453522 15 H 4.466660 5.418947 5.755803 6.292117 2.180807 16 C 2.959333 3.861258 3.934558 4.844799 2.423624 17 H 3.025527 4.199381 4.300182 5.069553 3.424057 18 C 3.499585 3.353668 3.035580 4.429501 2.499592 19 H 3.302831 2.716682 2.261533 3.717747 3.346518 20 H 4.556046 4.346600 3.858686 5.405469 3.039869 21 C 2.940476 3.353559 3.035558 4.429391 2.913456 22 H 2.343442 2.717078 2.261759 3.718132 3.817738 23 H 3.933943 4.346866 3.859237 5.405757 3.538853 11 12 13 14 15 11 H 0.000000 12 C 2.137574 0.000000 13 H 2.511987 1.089103 0.000000 14 C 2.180791 2.423669 3.424053 0.000000 15 H 2.460379 3.380077 4.290184 1.086122 0.000000 16 C 3.380046 2.786375 3.858013 1.350564 2.137599 17 H 4.290224 3.858030 4.916129 2.139756 2.512080 18 C 3.491097 1.501650 2.195266 2.913629 3.997686 19 H 4.270273 2.156821 2.454859 3.817386 4.893356 20 H 3.922340 2.104918 2.582038 3.539824 4.577451 21 C 3.997511 2.559434 3.521180 2.499514 3.491027 22 H 4.893775 3.334848 4.176089 3.346752 4.270481 23 H 4.576358 3.275919 4.217391 3.039183 3.921666 16 17 18 19 20 16 C 0.000000 17 H 1.089108 0.000000 18 C 2.559489 3.521167 0.000000 19 H 3.334344 4.175433 1.108255 0.000000 20 H 3.276607 4.217991 1.113196 1.769210 0.000000 21 C 1.501657 2.195289 1.541746 2.192454 2.174167 22 H 2.156874 2.454724 2.192434 2.321131 2.894691 23 H 2.104821 2.582265 2.174167 2.895324 2.262231 21 22 23 21 C 0.000000 22 H 1.108243 0.000000 23 H 1.113208 1.769228 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): 1.8497825 1.0587242 0.9914350 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 380.6812775687 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289066065063E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-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=7.79D-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=4.33D-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 8 0.003423779 -0.000091664 0.000595567 2 6 0.014519519 -0.000617671 -0.012106194 3 1 0.000211290 0.000075368 0.000027052 4 6 0.014494346 0.000625495 -0.012080795 5 1 0.000213410 -0.000075124 0.000025302 6 8 0.003427091 0.000080955 0.000578748 7 6 0.002432661 -0.000003889 0.001079084 8 1 0.000122841 0.000000480 0.000072047 9 1 0.000230274 -0.000000675 0.000157268 10 6 -0.001000379 -0.000961626 0.000293706 11 1 0.000355632 0.000136923 -0.000414680 12 6 -0.015693456 -0.004419179 0.008993995 13 1 -0.001797982 -0.000484798 0.001088358 14 6 -0.001004417 0.000957645 0.000297988 15 1 0.000356453 -0.000137697 -0.000415746 16 6 -0.015731887 0.004430965 0.009025773 17 1 -0.001799319 0.000485409 0.001089631 18 6 -0.002255884 -0.000166312 0.000952565 19 1 0.000090263 0.000069010 -0.000980104 20 1 0.000783784 0.000089114 0.000866753 21 6 -0.002256034 0.000167043 0.000964468 22 1 0.000091970 -0.000068162 -0.000981757 23 1 0.000786046 -0.000091608 0.000870970 ------------------------------------------------------------------- Cartesian Forces: Max 0.015731887 RMS 0.004618312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000846 at pt 34 Maximum DWI gradient std dev = 0.002569762 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 2.06098 # 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 8 0 1.690692 -1.167650 -0.174056 2 6 0 0.736965 0.675232 -1.079671 3 1 0 0.289166 1.449939 -1.664390 4 6 0 0.736614 -0.673644 -1.080790 5 1 0 0.287978 -1.447187 -1.666391 6 8 0 1.691177 1.167277 -0.171976 7 6 0 2.357590 -0.000814 0.386697 8 1 0 2.208277 -0.001747 1.473261 9 1 0 3.400196 -0.000740 0.041844 10 6 0 -2.043016 -0.726612 -0.673634 11 1 0 -2.584075 -1.226976 -1.471688 12 6 0 -1.257150 -1.397289 0.194103 13 1 0 -1.060414 -2.463801 0.094598 14 6 0 -2.042169 0.728632 -0.672803 15 1 0 -2.582550 1.230562 -1.470324 16 6 0 -1.255544 1.397324 0.195791 17 1 0 -1.057546 2.463735 0.097676 18 6 0 -0.731632 -0.772080 1.453782 19 1 0 0.280047 -1.161267 1.685849 20 1 0 -1.386450 -1.131882 2.278932 21 6 0 -0.731259 0.769938 1.454909 22 1 0 0.280407 1.158272 1.688409 23 1 0 -1.386630 1.128844 2.280024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.264056 0.000000 3 H 3.322220 1.068921 0.000000 4 C 1.405871 1.348876 2.247311 0.000000 5 H 2.067078 2.247330 2.897127 1.068912 0.000000 6 O 2.334928 1.405895 2.067083 2.264094 3.322298 7 C 1.456263 2.287729 3.254232 2.287746 3.254299 8 H 2.083477 3.023330 3.954141 3.023311 3.954018 9 H 2.081032 2.967749 3.833303 2.967789 3.833559 10 C 3.792713 3.139797 3.340366 2.809791 2.634071 11 H 4.467773 3.847255 3.931732 3.389093 2.887056 12 C 2.979606 3.145527 3.735211 2.474694 2.418956 13 H 3.052993 3.803026 4.498085 2.795623 2.439826 14 C 4.216501 2.809266 2.634132 3.139182 3.339310 15 H 5.068760 3.388241 2.886613 3.846373 3.930485 16 C 3.923797 2.473522 2.418505 3.144401 3.733822 17 H 4.562193 2.793772 2.438502 3.801439 4.496407 18 C 2.945164 3.266477 3.962625 2.930784 3.351247 19 H 2.334354 3.351060 4.247657 2.846141 3.364421 20 H 3.935382 4.365177 5.002327 4.000639 4.297523 21 C 3.503373 2.930656 3.351670 3.266243 3.961944 22 H 3.296603 2.846760 3.365473 3.351493 4.247724 23 H 4.557006 4.000372 4.297650 4.364883 5.001444 6 7 8 9 10 6 O 0.000000 7 C 1.456248 0.000000 8 H 2.083462 1.096775 0.000000 9 H 2.081041 1.098158 1.862693 0.000000 10 C 4.216950 4.584367 4.817476 5.537811 0.000000 11 H 5.069464 5.420066 5.756782 6.293324 1.086277 12 C 3.924747 3.879894 3.948793 4.864607 1.349208 13 H 4.563665 4.223077 4.318189 5.095732 2.138577 14 C 3.792243 4.583941 4.817191 5.537331 1.455244 15 H 4.467040 5.419391 5.756326 6.292535 2.180904 16 C 2.978478 3.878914 3.948085 4.863558 2.426338 17 H 3.051064 4.221456 4.316993 5.093939 3.427007 18 C 3.503455 3.358097 3.039220 4.434020 2.499539 19 H 3.296197 2.711205 2.260033 3.712802 3.339567 20 H 4.556848 4.344848 3.853358 5.403334 3.051716 21 C 2.944966 3.357994 3.039194 4.433916 2.913943 22 H 2.334820 2.711573 2.260225 3.713162 3.811867 23 H 3.935311 4.345112 3.853889 5.403621 3.549317 11 12 13 14 15 11 H 0.000000 12 C 2.136491 0.000000 13 H 2.510882 1.089061 0.000000 14 C 2.180889 2.426380 3.427006 0.000000 15 H 2.457539 3.381214 4.291177 1.086271 0.000000 16 C 3.381187 2.794614 3.867376 1.349216 2.136514 17 H 4.291216 3.867382 4.927537 2.138622 2.510971 18 C 3.492398 1.501282 2.194857 2.914105 3.998358 19 H 4.263514 2.154992 2.454692 3.811515 4.886383 20 H 3.938337 2.105629 2.579074 3.550242 4.590067 21 C 3.998194 2.561848 3.523614 2.499470 3.492340 22 H 4.886806 3.335855 4.178211 3.339801 4.263724 23 H 4.589019 3.278594 4.217772 3.051080 3.937725 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 2.561901 3.523597 0.000000 19 H 3.335371 4.177569 1.108520 0.000000 20 H 3.279252 4.218354 1.113156 1.769131 0.000000 21 C 1.501288 2.194878 1.542018 2.192174 2.173755 22 H 2.155040 2.454543 2.192152 2.319541 2.893429 23 H 2.105539 2.579316 2.173755 2.894040 2.260726 21 22 23 21 C 0.000000 22 H 1.108509 0.000000 23 H 1.113167 1.769149 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): 1.8425989 1.0524141 0.9866349 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 380.2238451166 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000059 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317998247206E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=4.96D-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=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.42D-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 8 0.003538093 0.000022028 0.000275895 2 6 0.013376763 -0.000419867 -0.010997196 3 1 0.000349651 0.000048749 -0.000120587 4 6 0.013358000 0.000427416 -0.010977439 5 1 0.000351436 -0.000048506 -0.000122059 6 8 0.003543162 -0.000031618 0.000259081 7 6 0.002397952 -0.000003420 0.000997466 8 1 0.000106486 0.000000451 0.000064452 9 1 0.000233868 -0.000000696 0.000169848 10 6 -0.001017215 -0.000706976 0.000186345 11 1 0.000279132 0.000108161 -0.000336816 12 6 -0.014489030 -0.003717415 0.008291479 13 1 -0.001817086 -0.000443820 0.001090098 14 6 -0.001021396 0.000703193 0.000191085 15 1 0.000279713 -0.000108796 -0.000337490 16 6 -0.014521950 0.003726974 0.008318842 17 1 -0.001818780 0.000444565 0.001091487 18 6 -0.002381855 -0.000144819 0.001098528 19 1 0.000060202 0.000078114 -0.000944093 20 1 0.000755663 0.000057758 0.000816591 21 6 -0.002382158 0.000145770 0.001109655 22 1 0.000061670 -0.000077155 -0.000945540 23 1 0.000757680 -0.000060091 0.000820369 ------------------------------------------------------------------- Cartesian Forces: Max 0.014521950 RMS 0.004254675 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 = 0.000000457 at pt 34 Maximum DWI gradient std dev = 0.002306760 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.31865 # 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 8 0 1.693641 -1.167603 -0.173952 2 6 0 0.750993 0.674766 -1.091101 3 1 0 0.294171 1.450677 -1.666754 4 6 0 0.750625 -0.673171 -1.092201 5 1 0 0.293006 -1.447919 -1.668772 6 8 0 1.694130 1.167223 -0.171885 7 6 0 2.360185 -0.000818 0.387740 8 1 0 2.209531 -0.001742 1.474048 9 1 0 3.403259 -0.000750 0.044131 10 6 0 -2.044129 -0.727292 -0.673479 11 1 0 -2.580941 -1.225783 -1.475748 12 6 0 -1.272377 -1.400996 0.202794 13 1 0 -1.083872 -2.469450 0.108622 14 6 0 -2.043286 0.729308 -0.672643 15 1 0 -2.579410 1.229362 -1.474391 16 6 0 -1.270803 1.401040 0.204510 17 1 0 -1.081028 2.469392 0.111719 18 6 0 -0.734280 -0.772199 1.455017 19 1 0 0.281039 -1.160331 1.673990 20 1 0 -1.377201 -1.131461 2.289570 21 6 0 -0.733907 0.770058 1.456155 22 1 0 0.281419 1.157349 1.676533 23 1 0 -1.377359 1.128394 2.290710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263642 0.000000 3 H 3.323005 1.068690 0.000000 4 C 1.406031 1.347937 2.247040 0.000000 5 H 2.067569 2.247053 2.898597 1.068684 0.000000 6 O 2.334827 1.406051 2.067574 2.263676 3.323069 7 C 1.456423 2.287550 3.255180 2.287568 3.255238 8 H 2.083574 3.027373 3.955093 3.027351 3.954974 9 H 2.081323 2.963038 3.834083 2.963084 3.834320 10 C 3.796620 3.154819 3.346310 2.826465 2.640476 11 H 4.468793 3.855103 3.932708 3.398797 2.888975 12 C 2.998945 3.174425 3.752508 2.509836 2.440366 13 H 3.080460 3.833035 4.518667 2.834427 2.469504 14 C 4.220378 2.825965 2.640518 3.154190 3.345274 15 H 5.069078 3.397951 2.888504 3.854197 3.931463 16 C 3.940697 2.508733 2.439926 3.173323 3.751167 17 H 4.583463 2.832624 2.468181 3.831458 4.517017 18 C 2.950370 3.283666 3.967914 2.950096 3.357078 19 H 2.326023 3.351741 4.240059 2.847744 3.355132 20 H 3.937044 4.384131 5.011329 4.021697 4.307925 21 C 3.507815 2.950004 3.357491 3.283422 3.967259 22 H 3.289995 2.848366 3.356155 3.352140 4.240121 23 H 4.558202 4.021481 4.308063 4.383838 5.010491 6 7 8 9 10 6 O 0.000000 7 C 1.456410 0.000000 8 H 2.083558 1.096705 0.000000 9 H 2.081333 1.098212 1.862700 0.000000 10 C 4.220825 4.588239 4.819950 5.542280 0.000000 11 H 5.069789 5.421057 5.757447 6.294553 1.086414 12 C 3.941610 3.897462 3.962029 4.883383 1.348085 13 H 4.584907 4.246597 4.335952 5.121815 2.137495 14 C 3.796156 4.587816 4.819665 5.541805 1.456601 15 H 4.468056 5.420377 5.756984 6.293761 2.180937 16 C 2.997861 3.896519 3.961344 4.882376 2.428723 17 H 3.078567 4.245006 4.334769 5.120058 3.429707 18 C 3.507897 3.363009 3.043023 4.439028 2.499643 19 H 3.289618 2.705874 2.258624 3.708008 3.332347 20 H 4.558046 4.343198 3.847855 5.401232 3.063952 21 C 2.950189 3.362911 3.042995 4.438930 2.914461 22 H 2.326479 2.706217 2.258784 3.708344 3.805601 23 H 3.936995 4.343461 3.848366 5.401518 3.560137 11 12 13 14 15 11 H 0.000000 12 C 2.135543 0.000000 13 H 2.509612 1.089034 0.000000 14 C 2.180924 2.428763 3.429709 0.000000 15 H 2.455146 3.382318 4.292293 1.086409 0.000000 16 C 3.382296 2.802037 3.876187 1.348091 2.135564 17 H 4.292331 3.876185 4.938844 2.137535 2.509695 18 C 3.493605 1.500998 2.194460 2.914611 3.999023 19 H 4.256297 2.153007 2.455026 3.805248 4.879048 20 H 3.954176 2.106720 2.575420 3.561016 4.602847 21 C 3.998871 2.564047 3.526008 2.499583 3.493558 22 H 4.879477 3.336362 4.180434 3.332582 4.256507 23 H 4.601844 3.281498 4.218071 3.063363 3.953620 16 17 18 19 20 16 C 0.000000 17 H 1.089037 0.000000 18 C 2.564097 3.525989 0.000000 19 H 3.335897 4.179809 1.108815 0.000000 20 H 3.282127 4.218637 1.113057 1.769049 0.000000 21 C 1.501003 2.194479 1.542257 2.191796 2.173518 22 H 2.153052 2.454865 2.191773 2.317681 2.892314 23 H 2.106637 2.575673 2.173520 2.892904 2.259855 21 22 23 21 C 0.000000 22 H 1.108804 0.000000 23 H 1.113067 1.769066 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): 1.8356056 1.0459237 0.9817506 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 379.7582651107 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344742781760E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=5.92D-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 8 0.003615028 0.000106099 -0.000038322 2 6 0.012239115 -0.000287412 -0.009879285 3 1 0.000443351 0.000030630 -0.000223786 4 6 0.012225676 0.000294385 -0.009864556 5 1 0.000444881 -0.000030377 -0.000225052 6 8 0.003621460 -0.000114361 -0.000054844 7 6 0.002337163 -0.000003012 0.000905965 8 1 0.000086373 0.000000423 0.000055603 9 1 0.000234490 -0.000000698 0.000180780 10 6 -0.001014135 -0.000520357 0.000105631 11 1 0.000214244 0.000083141 -0.000271067 12 6 -0.013304600 -0.003064535 0.007592659 13 1 -0.001788088 -0.000391264 0.001066327 14 6 -0.001018343 0.000516818 0.000110759 15 1 0.000214586 -0.000083637 -0.000271396 16 6 -0.013332572 0.003072134 0.007615970 17 1 -0.001789999 0.000392048 0.001067746 18 6 -0.002453303 -0.000119572 0.001194982 19 1 0.000027464 0.000082090 -0.000890663 20 1 0.000710178 0.000032504 0.000753026 21 6 -0.002453614 0.000120653 0.001205087 22 1 0.000028703 -0.000081063 -0.000891901 23 1 0.000711941 -0.000034638 0.000756338 ------------------------------------------------------------------- Cartesian Forces: Max 0.013332572 RMS 0.003895841 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 = 0.000000205 at pt 34 Maximum DWI gradient std dev = 0.002252750 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57633 # 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 8 0 1.696907 -1.167491 -0.174112 2 6 0 0.764919 0.674412 -1.102232 3 1 0 0.300730 1.451176 -1.670455 4 6 0 0.764538 -0.672809 -1.103317 5 1 0 0.299587 -1.448414 -1.672490 6 8 0 1.697402 1.167104 -0.172060 7 6 0 2.362927 -0.000821 0.388765 8 1 0 2.210595 -0.001736 1.474776 9 1 0 3.406587 -0.000759 0.046764 10 6 0 -2.045338 -0.727832 -0.673400 11 1 0 -2.578352 -1.224799 -1.479304 12 6 0 -1.287558 -1.404290 0.211440 13 1 0 -1.108709 -2.474913 0.123401 14 6 0 -2.044500 0.729843 -0.672558 15 1 0 -2.576819 1.228373 -1.477950 16 6 0 -1.286016 1.404343 0.213181 17 1 0 -1.105892 2.474866 0.126518 18 6 0 -0.737225 -0.772296 1.456450 19 1 0 0.281683 -1.159299 1.661927 20 1 0 -1.367880 -1.131317 2.300223 21 6 0 -0.736852 0.770157 1.457599 22 1 0 0.282080 1.156332 1.664455 23 1 0 -1.368017 1.128222 2.301409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263320 0.000000 3 H 3.323518 1.068508 0.000000 4 C 1.406216 1.347222 2.246792 0.000000 5 H 2.067984 2.246802 2.899591 1.068504 0.000000 6 O 2.334596 1.406233 2.067988 2.263350 3.323569 7 C 1.456548 2.287497 3.255970 2.287515 3.256020 8 H 2.083673 3.031192 3.956136 3.031168 3.956022 9 H 2.081599 2.958794 3.834489 2.958845 3.834709 10 C 3.800919 3.169815 3.353540 2.843107 2.648790 11 H 4.470420 3.863502 3.935289 3.408955 2.893071 12 C 3.018568 3.203030 3.770660 2.544553 2.463771 13 H 3.109558 3.864054 4.540773 2.874277 2.502443 14 C 4.224506 2.842627 2.648816 3.169177 3.352523 15 H 5.069999 3.408115 2.892575 3.862577 3.934049 16 C 3.957544 2.543510 2.463340 3.201952 3.769364 17 H 4.605738 2.872524 2.501127 3.862493 4.539154 18 C 2.956334 3.300948 3.974760 2.969443 3.364874 19 H 2.318181 3.352102 4.233168 2.848928 3.346975 20 H 3.939107 4.402975 5.021933 4.042464 4.320121 21 C 3.512854 2.969380 3.365277 3.300698 3.974131 22 H 3.283629 2.849551 3.347971 3.352474 4.233227 23 H 4.559853 4.042293 4.320269 4.402688 5.021138 6 7 8 9 10 6 O 0.000000 7 C 1.456536 0.000000 8 H 2.083656 1.096643 0.000000 9 H 2.081611 1.098267 1.862690 0.000000 10 C 4.224953 4.592335 4.822327 5.547139 0.000000 11 H 5.070716 5.422550 5.758167 6.296559 1.086537 12 C 3.958425 3.914998 3.974953 4.902246 1.347133 13 H 4.607152 4.271277 4.354377 5.149292 2.136459 14 C 3.800464 4.591916 4.822042 5.546671 1.457676 15 H 4.469683 5.421866 5.757698 6.295766 2.180942 16 C 3.017528 3.914090 3.974288 4.901278 2.430795 17 H 3.107707 4.269719 4.353210 5.147577 3.432157 18 C 3.512937 3.368392 3.046923 4.444509 2.499879 19 H 3.283279 2.700849 2.257361 3.703510 3.324897 20 H 4.559701 4.341729 3.842239 5.399238 3.076391 21 C 2.956171 3.368300 3.046893 4.444418 2.915006 22 H 2.318629 2.701169 2.257491 3.703826 3.799015 23 H 3.939080 4.341991 3.842732 5.399524 3.571161 11 12 13 14 15 11 H 0.000000 12 C 2.134709 0.000000 13 H 2.508246 1.089023 0.000000 14 C 2.180932 2.430831 3.432160 0.000000 15 H 2.453172 3.383363 4.293483 1.086532 0.000000 16 C 3.383345 2.808634 3.884343 1.347139 2.134728 17 H 4.293521 3.884336 4.949781 2.136495 2.508324 18 C 3.494733 1.500777 2.194065 2.915144 3.999686 19 H 4.248697 2.150918 2.455828 3.798658 4.871431 20 H 3.969736 2.108075 2.571181 3.571997 4.615654 21 C 3.999546 2.566010 3.528291 2.499827 3.494694 22 H 4.871866 3.336436 4.182713 3.325132 4.248907 23 H 4.614695 3.284519 4.218239 3.075844 3.969231 16 17 18 19 20 16 C 0.000000 17 H 1.089025 0.000000 18 C 2.566056 3.528271 0.000000 19 H 3.335986 4.182104 1.109128 0.000000 20 H 3.285120 4.218790 1.112913 1.768972 0.000000 21 C 1.500782 2.194083 1.542453 2.191338 2.173433 22 H 2.150960 2.455657 2.191314 2.315632 2.891350 23 H 2.108000 2.571442 2.173436 2.891920 2.259539 21 22 23 21 C 0.000000 22 H 1.109119 0.000000 23 H 1.112922 1.768988 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): 1.8288436 1.0392683 0.9767811 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 379.2867145951 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369315122806E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 8 0.003666495 0.000159323 -0.000332921 2 6 0.011135068 -0.000198268 -0.008795719 3 1 0.000500257 0.000018782 -0.000289725 4 6 0.011125872 0.000204483 -0.008785207 5 1 0.000501606 -0.000018528 -0.000290852 6 8 0.003673923 -0.000166184 -0.000348844 7 6 0.002258053 -0.000002650 0.000810328 8 1 0.000064318 0.000000394 0.000046083 9 1 0.000232709 -0.000000689 0.000190020 10 6 -0.001002449 -0.000384530 0.000050116 11 1 0.000161508 0.000062301 -0.000217388 12 6 -0.012165389 -0.002480938 0.006916617 13 1 -0.001722033 -0.000332859 0.001022520 14 6 -0.001006648 0.000381282 0.000055487 15 1 0.000161626 -0.000062675 -0.000217425 16 6 -0.012189032 0.002486873 0.006936321 17 1 -0.001724041 0.000333621 0.001023898 18 6 -0.002483987 -0.000094682 0.001250435 19 1 -0.000005718 0.000081806 -0.000825436 20 1 0.000652627 0.000014059 0.000682962 21 6 -0.002484222 0.000095803 0.001259391 22 1 -0.000004685 -0.000080750 -0.000826472 23 1 0.000654141 -0.000015974 0.000685811 ------------------------------------------------------------------- Cartesian Forces: Max 0.012189032 RMS 0.003551718 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 = 0.000000042 at pt 33 Maximum DWI gradient std dev = 0.002351571 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.83402 # 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 8 0 1.700521 -1.167330 -0.174563 2 6 0 0.778742 0.674139 -1.113038 3 1 0 0.308596 1.451503 -1.675244 4 6 0 0.778351 -0.672528 -1.114111 5 1 0 0.307473 -1.448736 -1.677295 6 8 0 1.701024 1.166937 -0.172526 7 6 0 2.365815 -0.000825 0.389762 8 1 0 2.211412 -0.001730 1.475426 9 1 0 3.410189 -0.000770 0.049774 10 6 0 -2.046650 -0.728260 -0.673378 11 1 0 -2.576240 -1.224005 -1.482432 12 6 0 -1.302712 -1.407181 0.220042 13 1 0 -1.134625 -2.480081 0.138767 14 6 0 -2.045818 0.730268 -0.672529 15 1 0 -2.574706 1.227574 -1.481078 16 6 0 -1.301198 1.407240 0.221807 17 1 0 -1.131838 2.480045 0.141905 18 6 0 -0.740469 -0.772370 1.458067 19 1 0 0.281908 -1.158210 1.649797 20 1 0 -1.358642 -1.131399 2.310794 21 6 0 -0.740096 0.770232 1.459227 22 1 0 0.282322 1.155260 1.652313 23 1 0 -1.358759 1.128276 2.312024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.263056 0.000000 3 H 3.323821 1.068367 0.000000 4 C 1.406405 1.346668 2.246564 0.000000 5 H 2.068327 2.246571 2.900240 1.068364 0.000000 6 O 2.334268 1.406419 2.068332 2.263082 3.323862 7 C 1.456645 2.287528 3.256633 2.287545 3.256677 8 H 2.083769 3.034713 3.957185 3.034688 3.957077 9 H 2.081863 2.955020 3.834666 2.955073 3.834869 10 C 3.805639 3.184787 3.361887 2.859717 2.658727 11 H 4.472630 3.872377 3.939263 3.419513 2.899012 12 C 3.038528 3.231323 3.789525 2.578857 2.488837 13 H 3.139991 3.895780 4.564086 2.914864 2.537992 14 C 4.228936 2.859255 2.658737 3.184142 3.360891 15 H 5.071500 3.418678 2.898495 3.871440 3.938031 16 C 3.974398 2.577867 2.488413 3.230269 3.788273 17 H 4.628796 2.913159 2.536686 3.894241 4.562502 18 C 2.963091 3.318279 3.982937 2.988793 3.374337 19 H 2.311025 3.352254 4.226963 2.849830 3.339851 20 H 3.941670 4.421651 5.033842 4.062914 4.333762 21 C 3.518526 2.988754 3.374729 3.318028 3.982335 22 H 3.277680 2.850451 3.340821 3.352604 4.227022 23 H 4.562030 4.062782 4.333918 4.421372 5.033089 6 7 8 9 10 6 O 0.000000 7 C 1.456634 0.000000 8 H 2.083752 1.096589 0.000000 9 H 2.081875 1.098320 1.862673 0.000000 10 C 4.229383 4.596659 4.824551 5.552412 0.000000 11 H 5.072222 5.424499 5.758861 6.299308 1.086644 12 C 3.975251 3.932523 3.987524 4.921221 1.346320 13 H 4.630178 4.296836 4.373196 5.177860 2.135474 14 C 3.805195 4.596245 4.824265 5.551950 1.458528 15 H 4.471896 5.423814 5.758387 6.298516 2.180942 16 C 3.037529 3.931646 3.986877 4.920290 2.432574 17 H 3.138188 4.295314 4.372048 5.176189 3.434354 18 C 3.518612 3.374250 3.050867 4.450463 2.500223 19 H 3.277356 2.696276 2.256288 3.699444 3.317255 20 H 4.561883 4.340524 3.836570 5.397432 3.088877 21 C 2.962948 3.374162 3.050834 4.450378 2.915573 22 H 2.311468 2.696574 2.256391 3.699741 3.792175 23 H 3.941668 4.340785 3.837047 5.397720 3.582254 11 12 13 14 15 11 H 0.000000 12 C 2.133974 0.000000 13 H 2.506845 1.089024 0.000000 14 C 2.180933 2.432607 3.434358 0.000000 15 H 2.451579 3.384333 4.294699 1.086640 0.000000 16 C 3.384318 2.814422 3.891775 1.346324 2.133991 17 H 4.294735 3.891764 4.960128 2.135505 2.506916 18 C 3.495792 1.500602 2.193670 2.915698 4.000347 19 H 4.240778 2.148769 2.457055 3.791814 4.863598 20 H 3.984932 2.109604 2.566482 3.583048 4.628375 21 C 4.000220 2.567731 3.530411 2.500178 3.495761 22 H 4.864041 3.336141 4.185004 3.317490 4.240987 23 H 4.627459 3.287563 4.218237 3.088368 3.984470 16 17 18 19 20 16 C 0.000000 17 H 1.089026 0.000000 18 C 2.567773 3.530390 0.000000 19 H 3.335703 4.184413 1.109454 0.000000 20 H 3.288139 4.218773 1.112736 1.768909 0.000000 21 C 1.500608 2.193686 1.542603 2.190821 2.173468 22 H 2.148808 2.456875 2.190797 2.313471 2.890530 23 H 2.109535 2.566746 2.173472 2.891081 2.259676 21 22 23 21 C 0.000000 22 H 1.109445 0.000000 23 H 1.112745 1.768924 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): 1.8223379 1.0324568 0.9717196 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 378.8104504337 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000100 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391777786874E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.58D-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=2.82D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.84D-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=2.21D-08 Max=1.99D-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 8 0.003699152 0.000184868 -0.000598952 2 6 0.010081357 -0.000137747 -0.007772144 3 1 0.000528347 0.000011225 -0.000326364 4 6 0.010075427 0.000143133 -0.007765024 5 1 0.000529566 -0.000010977 -0.000327395 6 8 0.003707207 -0.000190364 -0.000614032 7 6 0.002166988 -0.000002344 0.000715061 8 1 0.000041863 0.000000367 0.000036353 9 1 0.000228992 -0.000000669 0.000197550 10 6 -0.000989014 -0.000286049 0.000018579 11 1 0.000119978 0.000045595 -0.000174444 12 6 -0.011083322 -0.001974529 0.006271812 13 1 -0.001629124 -0.000273333 0.000963789 14 6 -0.000993190 0.000283128 0.000024051 15 1 0.000119897 -0.000045866 -0.000174255 16 6 -0.011103251 0.001979105 0.006288353 17 1 -0.001631135 0.000274025 0.000965084 18 6 -0.002485864 -0.000072732 0.001273227 19 1 -0.000037573 0.000078421 -0.000753197 20 1 0.000587567 0.000001764 0.000611288 21 6 -0.002485995 0.000073814 0.001281006 22 1 -0.000036722 -0.000077372 -0.000754050 23 1 0.000588849 -0.000003461 0.000613702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011103251 RMS 0.003227567 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 = 0.000000063 at pt 70 Maximum DWI gradient std dev = 0.002548835 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09170 # 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 8 0 1.704518 -1.167137 -0.175326 2 6 0 0.792460 0.673926 -1.123498 3 1 0 0.317553 1.451706 -1.680902 4 6 0 0.792063 -0.672308 -1.124563 5 1 0 0.316450 -1.448934 -1.682970 6 8 0 1.705030 1.166739 -0.173305 7 6 0 2.368853 -0.000828 0.390723 8 1 0 2.211931 -0.001724 1.475981 9 1 0 3.414075 -0.000781 0.053193 10 6 0 -2.048079 -0.728601 -0.673390 11 1 0 -2.574536 -1.223377 -1.485203 12 6 0 -1.317852 -1.409685 0.228599 13 1 0 -1.161343 -2.484870 0.154558 14 6 0 -2.047254 0.730605 -0.672533 15 1 0 -2.573005 1.226943 -1.483844 16 6 0 -1.316364 1.409750 0.230385 17 1 0 -1.158589 2.484844 0.157717 18 6 0 -0.744024 -0.772422 1.459858 19 1 0 0.281651 -1.157097 1.637728 20 1 0 -1.349634 -1.131655 2.321211 21 6 0 -0.743651 0.770285 1.461028 22 1 0 0.282081 1.154164 1.640231 23 1 0 -1.349733 1.128505 2.322481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262829 0.000000 3 H 3.323969 1.068259 0.000000 4 C 1.406585 1.346235 2.246355 0.000000 5 H 2.068606 2.246359 2.900641 1.068257 0.000000 6 O 2.333877 1.406596 2.068610 2.262851 3.324001 7 C 1.456719 2.287613 3.257195 2.287629 3.257234 8 H 2.083860 3.037876 3.958160 3.037850 3.958059 9 H 2.082112 2.951728 3.834743 2.951780 3.834930 10 C 3.810823 3.199742 3.371207 2.876305 2.670043 11 H 4.475404 3.881656 3.944432 3.430412 2.906508 12 C 3.058873 3.259297 3.808976 2.612759 2.515269 13 H 3.171499 3.927947 4.588320 2.955897 2.575567 14 C 4.233725 2.875858 2.670038 3.199095 3.370232 15 H 5.073563 3.429582 2.905972 3.880711 3.943212 16 C 3.991325 2.611815 2.514848 3.258268 3.807766 17 H 4.652448 2.954239 2.574274 3.926435 4.586772 18 C 2.970688 3.335631 3.992250 3.008125 3.385209 19 H 2.304738 3.352303 4.221427 2.850577 3.333679 20 H 3.944845 4.440125 5.046798 4.083040 4.348559 21 C 3.524882 3.008105 3.385589 3.335382 3.991675 22 H 3.272310 2.851195 3.334623 3.352636 4.221488 23 H 4.564807 4.082940 4.348721 4.439856 5.046087 6 7 8 9 10 6 O 0.000000 7 C 1.456709 0.000000 8 H 2.083842 1.096544 0.000000 9 H 2.082124 1.098369 1.862653 0.000000 10 C 4.234174 4.601227 4.826576 5.558127 0.000000 11 H 5.074289 5.426861 5.759454 6.302766 1.086738 12 C 3.992155 3.950058 3.999710 4.940335 1.345619 13 H 4.653798 4.323023 4.392169 5.207247 2.134544 14 C 3.810390 4.600816 4.826289 5.557672 1.459207 15 H 4.474675 5.426176 5.758975 6.301977 2.180948 16 C 3.057914 3.949210 3.999079 4.939438 2.434084 17 H 3.169746 4.321540 4.391041 5.205623 3.436301 18 C 3.524972 3.380593 3.054816 4.456896 2.500646 19 H 3.272011 2.692284 2.255444 3.695929 3.309459 20 H 4.564668 4.339666 3.830914 5.395896 3.101276 21 C 2.970565 3.380510 3.054781 4.456818 2.916150 22 H 2.305180 2.692563 2.255521 3.696211 3.785141 23 H 3.944868 4.339927 3.831374 5.396186 3.593296 11 12 13 14 15 11 H 0.000000 12 C 2.133326 0.000000 13 H 2.505452 1.089036 0.000000 14 C 2.180941 2.434113 3.436305 0.000000 15 H 2.450320 3.385214 4.295894 1.086734 0.000000 16 C 3.385203 2.819436 3.898442 1.345622 2.133342 17 H 4.295928 3.898429 4.969716 2.134572 2.505517 18 C 3.496787 1.500460 2.193272 2.916263 4.001001 19 H 4.232599 2.146591 2.458660 3.784775 4.855606 20 H 3.999698 2.111240 2.561451 3.594049 4.640911 21 C 4.000888 2.569213 3.532331 2.500607 3.496762 22 H 4.856057 3.335537 4.187274 3.309694 4.232807 23 H 4.640037 3.290557 4.218040 3.100801 3.999274 16 17 18 19 20 16 C 0.000000 17 H 1.089037 0.000000 18 C 2.569251 3.532311 0.000000 19 H 3.335111 4.186700 1.109784 0.000000 20 H 3.291109 4.218562 1.112538 1.768866 0.000000 21 C 1.500466 2.193287 1.542707 2.190266 2.173592 22 H 2.146628 2.458472 2.190241 2.311262 2.889843 23 H 2.111178 2.561717 2.173597 2.890376 2.260160 21 22 23 21 C 0.000000 22 H 1.109776 0.000000 23 H 1.112546 1.768880 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): 1.8161026 1.0254936 0.9665551 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 378.3300503689 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412222896184E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=6.08D-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 8 0.003715802 0.000188264 -0.000831167 2 6 0.009087758 -0.000096277 -0.006822691 3 1 0.000534723 0.000006448 -0.000341037 4 6 0.009084252 0.000100838 -0.006818167 5 1 0.000535845 -0.000006214 -0.000341996 6 8 0.003724149 -0.000192509 -0.000845200 7 6 0.002069062 -0.000002080 0.000623523 8 1 0.000020239 0.000000340 0.000026768 9 1 0.000223706 -0.000000643 0.000203337 10 6 -0.000977784 -0.000214850 0.000009151 11 1 0.000087844 0.000032657 -0.000140318 12 6 -0.010062683 -0.001545578 0.005661212 13 1 -0.001518169 -0.000216268 0.000894720 14 6 -0.000981930 0.000212276 0.000014571 15 1 0.000087591 -0.000032848 -0.000139963 16 6 -0.010079467 0.001549069 0.005675025 17 1 -0.001520114 0.000216867 0.000895902 18 6 -0.002468166 -0.000054935 0.001270676 19 1 -0.000066816 0.000073128 -0.000677766 20 1 0.000518699 -0.000005681 0.000541271 21 6 -0.002468194 0.000055920 0.001277317 22 1 -0.000066120 -0.000072115 -0.000678461 23 1 0.000519772 0.000004192 0.000543291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010079467 RMS 0.002925823 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002802259 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.34939 # 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 8 0 1.708937 -1.166930 -0.176423 2 6 0 0.806070 0.673758 -1.133599 3 1 0 0.327417 1.451819 -1.687239 4 6 0 0.805668 -0.672133 -1.134658 5 1 0 0.326336 -1.449042 -1.689325 6 8 0 1.709458 1.166528 -0.174418 7 6 0 2.372047 -0.000831 0.391644 8 1 0 2.212111 -0.001718 1.476425 9 1 0 3.418259 -0.000793 0.057054 10 6 0 -2.049646 -0.728873 -0.673409 11 1 0 -2.573183 -1.222891 -1.487674 12 6 0 -1.332981 -1.411825 0.237104 13 1 0 -1.188610 -2.489219 0.170613 14 6 0 -2.048827 0.730873 -0.672544 15 1 0 -2.571659 1.226454 -1.486308 16 6 0 -1.331518 1.411895 0.238910 17 1 0 -1.185890 2.489205 0.173795 18 6 0 -0.747907 -0.772454 1.461814 19 1 0 0.280859 -1.155981 1.625832 20 1 0 -1.340994 -1.132038 2.331419 21 6 0 -0.747534 0.770318 1.462994 22 1 0 0.281303 1.153067 1.628325 23 1 0 -1.341077 1.128863 2.332726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262628 0.000000 3 H 3.324005 1.068178 0.000000 4 C 1.406745 1.345892 2.246162 0.000000 5 H 2.068827 2.246165 2.900863 1.068177 0.000000 6 O 2.333459 1.406755 2.068829 2.262647 3.324030 7 C 1.456778 2.287732 3.257676 2.287747 3.257711 8 H 2.083942 3.040633 3.958992 3.040608 3.958898 9 H 2.082347 2.948933 3.834833 2.948984 3.835004 10 C 3.816521 3.214696 3.381376 2.892887 2.682540 11 H 4.478734 3.891272 3.950618 3.441597 2.915307 12 C 3.079650 3.286948 3.828900 2.646261 2.542803 13 H 3.203851 3.960322 4.613214 2.997113 2.614651 14 C 4.238936 2.892451 2.682519 3.214051 3.380425 15 H 5.076178 3.440774 2.914757 3.890325 3.949414 16 C 4.008392 2.645356 2.542383 3.285944 3.827732 17 H 4.676537 2.995502 2.613372 3.958840 4.611706 18 C 2.979180 3.352990 4.002531 3.027430 3.397271 19 H 2.299489 3.352350 4.216543 2.851288 3.328396 20 H 3.948743 4.458378 5.060586 4.102849 4.364271 21 C 3.531978 3.027426 3.397636 3.352745 4.001983 22 H 3.267666 2.851901 3.329316 3.352669 4.216610 23 H 4.568269 4.102776 4.364435 4.458123 5.059917 6 7 8 9 10 6 O 0.000000 7 C 1.456769 0.000000 8 H 2.083925 1.096509 0.000000 9 H 2.082359 1.098413 1.862635 0.000000 10 C 4.239387 4.606056 4.828366 5.564321 0.000000 11 H 5.076906 5.429601 5.759878 6.306908 1.086817 12 C 4.009200 3.967621 4.011484 4.959608 1.345015 13 H 4.677856 4.349622 4.411090 5.237214 2.133676 14 C 3.816102 4.605650 4.828080 5.563873 1.459747 15 H 4.478014 5.428918 5.759397 6.306125 2.180965 16 C 3.078730 3.966801 4.010867 4.958743 2.435349 17 H 3.202150 4.348178 4.409984 5.235638 3.438002 18 C 3.532074 3.387444 3.058751 4.463827 2.501120 19 H 3.267391 2.688989 2.254857 3.693075 3.301543 20 H 4.568138 4.339243 3.825336 5.394714 3.113474 21 C 2.979079 3.387366 3.058713 4.463755 2.916725 22 H 2.299933 2.689251 2.254911 3.693342 3.777962 23 H 3.948792 4.339504 3.825783 5.395006 3.604178 11 12 13 14 15 11 H 0.000000 12 C 2.132758 0.000000 13 H 2.504106 1.089056 0.000000 14 C 2.180959 2.435375 3.438006 0.000000 15 H 2.449346 3.385998 4.297027 1.086814 0.000000 16 C 3.385990 2.823721 3.904329 1.345018 2.132772 17 H 4.297059 3.904315 4.978426 2.133701 2.504163 18 C 3.497715 1.500341 2.192876 2.916825 4.001640 19 H 4.224211 2.144412 2.460595 3.777590 4.847501 20 H 4.013978 2.112937 2.556217 3.604894 4.653177 21 C 4.001539 2.570467 3.534031 2.501087 3.497695 22 H 4.847960 3.334678 4.189489 3.301779 4.224418 23 H 4.652342 3.293447 4.217641 3.113029 4.013586 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 2.570501 3.534012 0.000000 19 H 3.334261 4.188932 1.110115 0.000000 20 H 3.293976 4.218151 1.112325 1.768851 0.000000 21 C 1.500346 2.192889 1.542772 2.189689 2.173779 22 H 2.144447 2.460402 2.189664 2.309050 2.889272 23 H 2.112880 2.556482 2.173785 2.889790 2.260901 21 22 23 21 C 0.000000 22 H 1.110107 0.000000 23 H 1.112332 1.768865 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): 1.8101452 1.0183802 0.9612740 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 377.8456127231 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430760966897E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=3.80D-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 8 0.003716719 0.000175847 -0.001026788 2 6 0.008159826 -0.000067585 -0.005954041 3 1 0.000525266 0.000003418 -0.000339851 4 6 0.008158038 0.000071376 -0.005951396 5 1 0.000526308 -0.000003205 -0.000340745 6 8 0.003725057 -0.000179000 -0.001039629 7 6 0.001968215 -0.000001851 0.000537987 8 1 0.000000386 0.000000312 0.000017565 9 1 0.000217121 -0.000000611 0.000207340 10 6 -0.000970918 -0.000163439 0.000019047 11 1 0.000062956 0.000022955 -0.000113014 12 6 -0.009103812 -0.001189853 0.005085360 13 1 -0.001396386 -0.000164150 0.000819243 14 6 -0.000975022 0.000161220 0.000024283 15 1 0.000062567 -0.000023085 -0.000112548 16 6 -0.009117954 0.001192494 0.005096842 17 1 -0.001398217 0.000164645 0.000820301 18 6 -0.002437172 -0.000041482 0.001248817 19 1 -0.000092574 0.000066936 -0.000602023 20 1 0.000448918 -0.000009665 0.000474882 21 6 -0.002437121 0.000042333 0.001254400 22 1 -0.000092008 -0.000065981 -0.000602590 23 1 0.000449809 0.000008370 0.000476558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117954 RMS 0.002647239 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 = 0.000000167 at pt 68 Maximum DWI gradient std dev = 0.003082814 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60708 # 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 8 0 1.713816 -1.166724 -0.177870 2 6 0 0.819568 0.673624 -1.143331 3 1 0 0.338031 1.451867 -1.694093 4 6 0 0.819164 -0.671993 -1.144387 5 1 0 0.336971 -1.449085 -1.696197 6 8 0 1.714348 1.166318 -0.175881 7 6 0 2.375404 -0.000834 0.392519 8 1 0 2.211921 -0.001712 1.476746 9 1 0 3.422754 -0.000806 0.061388 10 6 0 -2.051377 -0.729090 -0.673404 11 1 0 -2.572143 -1.222522 -1.489889 12 6 0 -1.348096 -1.413629 0.245543 13 1 0 -1.216191 -2.493094 0.186781 14 6 0 -2.050565 0.731086 -0.672530 15 1 0 -2.570627 1.226083 -1.488512 16 6 0 -1.346655 1.413704 0.247368 17 1 0 -1.213506 2.493090 0.189983 18 6 0 -0.752144 -0.772468 1.463929 19 1 0 0.279485 -1.154878 1.614217 20 1 0 -1.332856 -1.132512 2.341376 21 6 0 -0.751771 0.770334 1.465118 22 1 0 0.279942 1.151983 1.616700 23 1 0 -1.332924 1.129312 2.342718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262449 0.000000 3 H 3.323964 1.068119 0.000000 4 C 1.406882 1.345618 2.245985 0.000000 5 H 2.068997 2.245987 2.900953 1.068118 0.000000 6 O 2.333042 1.406890 2.068999 2.262465 3.323983 7 C 1.456826 2.287871 3.258094 2.287885 3.258125 8 H 2.084014 3.042948 3.959618 3.042924 3.959533 9 H 2.082566 2.946656 3.835034 2.946705 3.835190 10 C 3.822794 3.229670 3.392293 2.909483 2.696054 11 H 4.482627 3.901176 3.957672 3.453029 2.925207 12 C 3.100894 3.314267 3.849192 2.679355 2.571198 13 H 3.236845 3.992695 4.638535 3.038270 2.654782 14 C 4.244636 2.909058 2.696017 3.229029 3.391367 15 H 5.079347 3.452214 2.924643 3.900231 3.956487 16 C 4.025657 2.678485 2.570777 3.313289 3.848065 17 H 4.700932 3.036704 2.653518 3.991245 4.637068 18 C 2.988628 3.370351 4.013634 3.046706 3.410334 19 H 2.295435 3.352489 4.212299 2.852074 3.323959 20 H 3.953477 4.476410 5.075027 4.122355 4.380701 21 C 3.539875 3.046713 3.410685 3.370112 4.013115 22 H 3.263875 2.852682 3.324855 3.352798 4.212375 23 H 4.572501 4.122306 4.380865 4.476168 5.074398 6 7 8 9 10 6 O 0.000000 7 C 1.456817 0.000000 8 H 2.083998 1.096483 0.000000 9 H 2.082577 1.098450 1.862621 0.000000 10 C 4.245090 4.611175 4.829900 5.571035 0.000000 11 H 5.080076 5.432697 5.760084 6.311722 1.086885 12 C 4.026448 3.985228 4.022821 4.979056 1.344493 13 H 4.702220 4.376441 4.429779 5.267546 2.132877 14 C 3.822389 4.610774 4.829614 5.570595 1.460177 15 H 4.481918 5.432019 5.759601 6.310948 2.180992 16 C 3.100012 3.984433 4.022217 4.978221 2.436395 17 H 3.235198 4.375036 4.428695 5.266019 3.439464 18 C 3.539978 3.394833 3.062663 4.471282 2.501616 19 H 3.263622 2.686492 2.254551 3.690976 3.293543 20 H 4.572379 4.339347 3.819914 5.393973 3.125367 21 C 2.988548 3.394758 3.062622 4.471216 2.917280 22 H 2.295882 2.686739 2.254583 3.691232 3.770685 23 H 3.953552 4.339608 3.820347 5.394267 3.614806 11 12 13 14 15 11 H 0.000000 12 C 2.132261 0.000000 13 H 2.502834 1.089080 0.000000 14 C 2.180987 2.436417 3.439467 0.000000 15 H 2.448606 3.386682 4.298067 1.086882 0.000000 16 C 3.386675 2.827334 3.909445 1.344496 2.132273 17 H 4.298097 3.909432 4.986185 2.132898 2.502885 18 C 3.498569 1.500237 2.192488 2.917368 4.002249 19 H 4.215665 2.142251 2.462812 3.770306 4.839323 20 H 4.027720 2.114657 2.550897 3.615486 4.665093 21 C 4.002161 2.571509 3.535504 2.501588 3.498553 22 H 4.839789 3.333608 4.191619 3.293781 4.215872 23 H 4.664296 3.296198 4.217051 3.124950 4.027356 16 17 18 19 20 16 C 0.000000 17 H 1.089080 0.000000 18 C 2.571539 3.535486 0.000000 19 H 3.333200 4.191078 1.110442 0.000000 20 H 3.296707 4.217550 1.112103 1.768871 0.000000 21 C 1.500242 2.192500 1.542802 2.189100 2.174008 22 H 2.142285 2.462615 2.189075 2.306863 2.888805 23 H 2.114606 2.551160 2.174015 2.889308 2.261825 21 22 23 21 C 0.000000 22 H 1.110434 0.000000 23 H 1.112109 1.768884 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): 1.8044693 1.0111165 0.9558614 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 377.3569251942 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447513273297E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.53D-06 Max=3.36D-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 8 0.003700807 0.000153635 -0.001184638 2 6 0.007300319 -0.000047600 -0.005168115 3 1 0.000504642 0.000001485 -0.000327594 4 6 0.007299685 0.000050705 -0.005166760 5 1 0.000505608 -0.000001296 -0.000328419 6 8 0.003708880 -0.000155875 -0.001196202 7 6 0.001867361 -0.000001650 0.000459772 8 1 -0.000017020 0.000000286 0.000008893 9 1 0.000209431 -0.000000576 0.000209488 10 6 -0.000969521 -0.000126307 0.000044654 11 1 0.000043240 0.000015899 -0.000090739 12 6 -0.008205347 -0.000900648 0.004543883 13 1 -0.001269457 -0.000118488 0.000740607 14 6 -0.000973549 0.000124434 0.000049604 15 1 0.000042750 -0.000015983 -0.000090212 16 6 -0.008217281 0.000902633 0.004553392 17 1 -0.001271146 0.000118877 0.000741539 18 6 -0.002396408 -0.000031921 0.001212362 19 1 -0.000114313 0.000060578 -0.000528008 20 1 0.000380373 -0.000011391 0.000413296 21 6 -0.002396307 0.000032625 0.001216995 22 1 -0.000113857 -0.000059696 -0.000528473 23 1 0.000381111 0.000010274 0.000414676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008217281 RMS 0.002391572 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= -0.0000018879 Current lowest Hessian eigenvalue = 0.0000033383 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003368043 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.86477 # 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 8 0 1.719193 -1.166530 -0.179679 2 6 0 0.832948 0.673517 -1.152687 3 1 0 0.349255 1.451866 -1.701322 4 6 0 0.832544 -0.671881 -1.153741 5 1 0 0.348216 -1.449081 -1.703444 6 8 0 1.719737 1.166121 -0.177706 7 6 0 2.378935 -0.000837 0.393347 8 1 0 2.211338 -0.001706 1.476929 9 1 0 3.427575 -0.000819 0.066220 10 6 0 -2.053305 -0.729263 -0.673342 11 1 0 -2.571398 -1.222247 -1.491870 12 6 0 -1.363181 -1.415129 0.253897 13 1 0 -1.243864 -2.496478 0.202910 14 6 0 -2.052501 0.731256 -0.672459 15 1 0 -2.569895 1.225807 -1.490481 16 6 0 -1.361762 1.415206 0.255739 17 1 0 -1.241214 2.496483 0.206134 18 6 0 -0.756760 -0.772470 1.466198 19 1 0 0.277490 -1.153794 1.602986 20 1 0 -1.325348 -1.133049 2.351047 21 6 0 -0.756387 0.770336 1.467394 22 1 0 0.277959 1.150918 1.605460 23 1 0 -1.325402 1.129825 2.352420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262288 0.000000 3 H 3.323873 1.068077 0.000000 4 C 1.406991 1.345398 2.245822 0.000000 5 H 2.069124 2.245823 2.900948 1.068076 0.000000 6 O 2.332652 1.406997 2.069125 2.262301 3.323887 7 C 1.456866 2.288023 3.258464 2.288035 3.258491 8 H 2.084076 3.044793 3.959988 3.044772 3.959911 9 H 2.082767 2.944919 3.835434 2.944964 3.835574 10 C 3.829706 3.244691 3.403875 2.926124 2.710452 11 H 4.487107 3.911335 3.965472 3.464687 2.936046 12 C 3.122631 3.341243 3.869752 2.712023 2.600234 13 H 3.270297 4.024880 4.664070 3.079143 2.695541 14 C 4.250894 2.925708 2.710400 3.244057 3.402975 15 H 5.083085 3.463881 2.935471 3.910397 3.964309 16 C 4.043171 2.711184 2.599809 3.340290 3.868664 17 H 4.725519 3.077620 2.694290 4.023464 4.662644 18 C 2.999090 3.387714 4.025434 3.065956 3.424237 19 H 2.292720 3.352809 4.208689 2.853045 3.320343 20 H 3.959157 4.494227 5.089968 4.141584 4.397680 21 C 3.548633 3.065972 3.424571 3.387483 4.024944 22 H 3.261050 2.853647 3.321214 3.353111 4.208774 23 H 4.577591 4.141554 4.397842 4.494001 5.089380 6 7 8 9 10 6 O 0.000000 7 C 1.456858 0.000000 8 H 2.084061 1.096468 0.000000 9 H 2.082777 1.098479 1.862615 0.000000 10 C 4.251351 4.616620 4.831168 5.578318 0.000000 11 H 5.083815 5.436146 5.760040 6.317215 1.086942 12 C 4.043948 4.002887 4.033703 4.998684 1.344044 13 H 4.726778 4.403313 4.448082 5.298050 2.132149 14 C 3.829317 4.616224 4.830882 5.577886 1.460520 15 H 4.486411 5.435474 5.759557 6.316452 2.181027 16 C 3.121786 4.002115 4.033111 4.997878 2.437247 17 H 3.268704 4.401947 4.447020 5.296573 3.440699 18 C 3.548745 3.402795 3.066561 4.479290 2.502104 19 H 3.260819 2.684885 2.254543 3.689720 3.285499 20 H 4.577479 4.340070 3.814730 5.393761 3.136861 21 C 2.999031 3.402724 3.066518 4.479230 2.917798 22 H 2.293172 2.685118 2.254554 3.689965 3.763351 23 H 3.959258 4.340332 3.815151 5.394058 3.625091 11 12 13 14 15 11 H 0.000000 12 C 2.131829 0.000000 13 H 2.501658 1.089106 0.000000 14 C 2.181023 2.437266 3.440702 0.000000 15 H 2.448054 3.387263 4.298992 1.086939 0.000000 16 C 3.387258 2.830336 3.913817 1.344046 2.131840 17 H 4.299019 3.913805 4.992963 2.132168 2.501702 18 C 3.499340 1.500144 2.192116 2.917874 4.002813 19 H 4.207016 2.140126 2.465265 3.762967 4.831111 20 H 4.040868 2.116375 2.545599 3.625738 4.676584 21 C 4.002736 2.572359 3.536754 2.502081 3.499327 22 H 4.831584 3.332366 4.193637 3.285738 4.207224 23 H 4.675823 3.298790 4.216292 3.136467 4.040527 16 17 18 19 20 16 C 0.000000 17 H 1.089107 0.000000 18 C 2.572385 3.536738 0.000000 19 H 3.331964 4.193111 1.110762 0.000000 20 H 3.299280 4.216781 1.111876 1.768931 0.000000 21 C 1.500148 2.192126 1.542807 2.188507 2.174267 22 H 2.140159 2.465065 2.188483 2.304713 2.888425 23 H 2.116327 2.545857 2.174275 2.888915 2.262875 21 22 23 21 C 0.000000 22 H 1.110755 0.000000 23 H 1.111882 1.768943 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): 1.7990769 1.0037018 0.9503024 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 376.8635902217 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462606374454E-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=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.18D-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=3.24D-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 8 0.003666402 0.000126726 -0.001304677 2 6 0.006510042 -0.000033604 -0.004463693 3 1 0.000476463 0.000000258 -0.000307907 4 6 0.006510138 0.000036113 -0.004463160 5 1 0.000477345 -0.000000097 -0.000308650 6 8 0.003674013 -0.000128230 -0.001314922 7 6 0.001768531 -0.000001467 0.000389391 8 1 -0.000031512 0.000000260 0.000000829 9 1 0.000200775 -0.000000537 0.000209689 10 6 -0.000974017 -0.000099415 0.000081839 11 1 0.000026930 0.000010921 -0.000072082 12 6 -0.007365427 -0.000670003 0.004036320 13 1 -0.001141717 -0.000080002 0.000661416 14 6 -0.000977932 0.000097865 0.000086409 15 1 0.000026375 -0.000010973 -0.000071529 16 6 -0.007375516 0.000671482 0.004044190 17 1 -0.001143249 0.000080300 0.000662228 18 6 -0.002347242 -0.000025495 0.001164932 19 1 -0.000131770 0.000054483 -0.000457122 20 1 0.000314643 -0.000011746 0.000357075 21 6 -0.002347121 0.000026050 0.001168726 22 1 -0.000131407 -0.000053681 -0.000457507 23 1 0.000315255 0.000010791 0.000358203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007375516 RMS 0.002157980 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003640374 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.12245 # 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 8 0 1.725105 -1.166359 -0.181858 2 6 0 0.846208 0.673430 -1.161661 3 1 0 0.360965 1.451831 -1.708797 4 6 0 0.845804 -0.671789 -1.162715 5 1 0 0.359947 -1.449041 -1.710937 6 8 0 1.725660 1.165948 -0.179901 7 6 0 2.382655 -0.000840 0.394124 8 1 0 2.210354 -0.001699 1.476963 9 1 0 3.432733 -0.000832 0.071569 10 6 0 -2.055469 -0.729401 -0.673188 11 1 0 -2.570958 -1.222044 -1.493626 12 6 0 -1.378214 -1.416356 0.262137 13 1 0 -1.271417 -2.499374 0.218854 14 6 0 -2.054673 0.731391 -0.672296 15 1 0 -2.569470 1.225603 -1.492222 16 6 0 -1.376814 1.416436 0.263995 17 1 0 -1.268803 2.499389 0.222099 18 6 0 -0.761783 -0.772462 1.468614 19 1 0 0.274845 -1.152728 1.592239 20 1 0 -1.318593 -1.133628 2.360402 21 6 0 -0.761410 0.770330 1.469817 22 1 0 0.275324 1.149871 1.594706 23 1 0 -1.318635 1.130381 2.361803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262144 0.000000 3 H 3.323753 1.068048 0.000000 4 C 1.407071 1.345220 2.245670 0.000000 5 H 2.069214 2.245671 2.900873 1.068048 0.000000 6 O 2.332307 1.407076 2.069214 2.262155 3.323764 7 C 1.456902 2.288182 3.258797 2.288194 3.258821 8 H 2.084128 3.046151 3.960058 3.046132 3.959989 9 H 2.082948 2.943739 3.836104 2.943780 3.836229 10 C 3.837326 3.259796 3.416051 2.942846 2.725627 11 H 4.492215 3.921741 3.973925 3.476572 2.947704 12 C 3.144872 3.367857 3.890478 2.744238 2.629695 13 H 3.304034 4.056704 4.689619 3.119524 2.736539 14 C 4.257781 2.942439 2.725559 3.259171 3.415179 15 H 5.087426 3.475776 2.947122 3.920813 3.972788 16 C 4.060975 2.743425 2.629265 3.366930 3.889429 17 H 4.750196 3.118042 2.735302 4.055322 4.688235 18 C 3.010619 3.405083 4.037819 3.085185 3.438835 19 H 2.291476 3.353398 4.205708 2.854307 3.317532 20 H 3.965886 4.511846 5.105280 4.160560 4.415063 21 C 3.558307 3.085207 3.439150 3.404860 4.037357 22 H 3.259290 2.854902 3.318380 3.353694 4.205804 23 H 4.583621 4.160547 4.415220 4.511634 5.104731 6 7 8 9 10 6 O 0.000000 7 C 1.456894 0.000000 8 H 2.084113 1.096462 0.000000 9 H 2.082957 1.098501 1.862617 0.000000 10 C 4.258240 4.622434 4.832178 5.586218 0.000000 11 H 5.088154 5.439966 5.759739 6.323410 1.086989 12 C 4.061739 4.020602 4.044116 5.018490 1.343657 13 H 4.751427 4.430083 4.465865 5.328549 2.131498 14 C 3.836953 4.622044 4.831893 5.585796 1.460792 15 H 4.491535 5.439302 5.759258 6.322660 2.181068 16 C 3.144063 4.019853 4.043536 5.017711 2.437929 17 H 3.302495 4.428756 4.464824 5.327119 3.441724 18 C 3.558428 3.411367 3.070464 4.487886 2.502557 19 H 3.259080 2.684249 2.254851 3.689385 3.277457 20 H 4.583521 4.341509 3.809881 5.394171 3.147864 21 C 3.010581 3.411300 3.070418 4.487831 2.918261 22 H 2.291934 2.684470 2.254844 3.689620 3.756009 23 H 3.966013 4.341771 3.810291 5.394471 3.634953 11 12 13 14 15 11 H 0.000000 12 C 2.131455 0.000000 13 H 2.500593 1.089132 0.000000 14 C 2.181064 2.437945 3.441726 0.000000 15 H 2.447648 3.387745 4.299788 1.086987 0.000000 16 C 3.387741 2.832793 3.917488 1.343659 2.131464 17 H 4.299812 3.917477 4.998765 2.131514 2.500632 18 C 3.500014 1.500057 2.191769 2.918326 4.003317 19 H 4.198329 2.138054 2.467908 3.755619 4.822913 20 H 4.053364 2.118066 2.540416 3.635569 4.687576 21 C 4.003250 2.573039 3.537793 2.502537 3.500004 22 H 4.823391 3.330983 4.195518 3.277699 4.198537 23 H 4.686849 3.301214 4.215398 3.147491 4.053044 16 17 18 19 20 16 C 0.000000 17 H 1.089132 0.000000 18 C 2.573062 3.537778 0.000000 19 H 3.330588 4.195007 1.111073 0.000000 20 H 3.301687 4.215878 1.111649 1.769034 0.000000 21 C 1.500061 2.191778 1.542793 2.187913 2.174546 22 H 2.138086 2.467706 2.187889 2.302601 2.888119 23 H 2.118021 2.540669 2.174554 2.888597 2.264009 21 22 23 21 C 0.000000 22 H 1.111066 0.000000 23 H 1.111655 1.769046 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): 1.7939691 0.9961358 0.9445824 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 376.3651277259 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476168076260E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 8 0.003611887 0.000099006 -0.001387741 2 6 0.005788306 -0.000023769 -0.003837415 3 1 0.000443495 -0.000000494 -0.000283532 4 6 0.005788804 0.000025769 -0.003837352 5 1 0.000444284 0.000000629 -0.000284182 6 8 0.003618884 -0.000099940 -0.001396677 7 6 0.001673048 -0.000001297 0.000326730 8 1 -0.000042798 0.000000236 -0.000006592 9 1 0.000191255 -0.000000497 0.000207843 10 6 -0.000984354 -0.000079754 0.000126261 11 1 0.000012695 0.000007513 -0.000056027 12 6 -0.006582285 -0.000489519 0.003562394 13 1 -0.001016388 -0.000048828 0.000583699 14 6 -0.000988101 0.000078498 0.000130404 15 1 0.000012109 -0.000007544 -0.000055481 16 6 -0.006590836 0.000490615 0.003568903 17 1 -0.001017759 0.000049045 0.000584400 18 6 -0.002289579 -0.000021355 0.001109227 19 1 -0.000144872 0.000048831 -0.000390296 20 1 0.000252873 -0.000011325 0.000306416 21 6 -0.002289465 0.000021778 0.001112305 22 1 -0.000144586 -0.000048113 -0.000390622 23 1 0.000253383 0.000010517 0.000307333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006590836 RMS 0.001945249 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003882899 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.38013 # 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 8 0 1.731579 -1.166215 -0.184410 2 6 0 0.859344 0.673360 -1.170252 3 1 0 0.373049 1.451770 -1.716402 4 6 0 0.858942 -0.671714 -1.171305 5 1 0 0.372053 -1.448977 -1.718560 6 8 0 1.732147 1.165803 -0.182467 7 6 0 2.386579 -0.000843 0.394848 8 1 0 2.208977 -0.001693 1.476836 9 1 0 3.438240 -0.000846 0.077445 10 6 0 -2.057914 -0.729510 -0.672907 11 1 0 -2.570856 -1.221896 -1.495147 12 6 0 -1.393161 -1.417344 0.270232 13 1 0 -1.298645 -2.501800 0.234471 14 6 0 -2.057128 0.731497 -0.672006 15 1 0 -2.569385 1.225454 -1.493728 16 6 0 -1.391780 1.417426 0.272103 17 1 0 -1.296066 2.501822 0.237736 18 6 0 -0.767239 -0.772449 1.471171 19 1 0 0.271527 -1.151678 1.582079 20 1 0 -1.312713 -1.134232 2.369410 21 6 0 -0.766865 0.770317 1.472381 22 1 0 0.272016 1.148841 1.584539 23 1 0 -1.312744 1.130963 2.370838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.262016 0.000000 3 H 3.323621 1.068029 0.000000 4 C 1.407121 1.345075 2.245531 0.000000 5 H 2.069272 2.245531 2.900748 1.068029 0.000000 6 O 2.332019 1.407126 2.069271 2.262025 3.323629 7 C 1.456934 2.288347 3.259105 2.288358 3.259126 8 H 2.084168 3.047011 3.959793 3.046994 3.959732 9 H 2.083110 2.943129 3.837106 2.943166 3.837216 10 C 3.845725 3.275026 3.428768 2.959694 2.741489 11 H 4.498009 3.932407 3.982966 3.488709 2.960100 12 C 3.167612 3.394085 3.911269 2.775961 2.659375 13 H 3.337890 4.088007 4.714995 3.159209 2.777409 14 C 4.265368 2.959296 2.741407 3.274410 3.427924 15 H 5.092415 3.487926 2.959513 3.931492 3.981857 16 C 4.079091 2.775172 2.658938 3.393182 3.910258 17 H 4.774865 3.157767 2.776186 4.086659 4.713653 18 C 3.023258 3.422463 4.050683 3.104399 3.453992 19 H 2.291822 3.354343 4.203359 2.855967 3.315526 20 H 3.973756 4.529285 5.120845 4.179315 4.432720 21 C 3.568941 3.104426 3.454290 3.422248 4.050248 22 H 3.258679 2.856555 3.316351 3.354636 4.203467 23 H 4.590667 4.179316 4.432871 4.529089 5.120333 6 7 8 9 10 6 O 0.000000 7 C 1.456927 0.000000 8 H 2.084154 1.096468 0.000000 9 H 2.083118 1.098515 1.862628 0.000000 10 C 4.265830 4.628669 4.832957 5.594792 0.000000 11 H 5.093140 5.444191 5.759200 6.330344 1.087029 12 C 4.079844 4.038371 4.054054 5.038459 1.343325 13 H 4.776070 4.456611 4.483014 5.358872 2.130923 14 C 3.845370 4.628286 4.832674 5.594379 1.461008 15 H 4.497348 5.443537 5.758722 6.329609 2.181109 16 C 3.166839 4.037642 4.053484 5.037706 2.438466 17 H 3.336403 4.455321 4.481995 5.357489 3.442556 18 C 3.569071 3.420587 3.074403 4.497099 2.502950 19 H 3.258489 2.684658 2.255494 3.690043 3.269478 20 H 4.590578 4.343757 3.805474 5.395297 3.158293 21 C 3.023242 3.420523 3.074354 4.497049 2.918656 22 H 2.292287 2.684868 2.255471 3.690270 3.748712 23 H 3.973907 4.344020 3.805872 5.395599 3.644314 11 12 13 14 15 11 H 0.000000 12 C 2.131134 0.000000 13 H 2.499651 1.089154 0.000000 14 C 2.181107 2.438479 3.442558 0.000000 15 H 2.447351 3.388132 4.300450 1.087027 0.000000 16 C 3.388129 2.834771 3.920513 1.343327 2.131142 17 H 4.300471 3.920503 5.003623 2.130937 2.499684 18 C 3.500584 1.499974 2.191455 2.918711 4.003745 19 H 4.189677 2.136049 2.470691 3.748317 4.814782 20 H 4.065146 2.119711 2.535430 3.644901 4.697997 21 C 4.003689 2.573572 3.538638 2.502934 3.500575 22 H 4.815266 3.329493 4.197242 3.269721 4.189887 23 H 4.697301 3.303465 4.214407 3.157939 4.064843 16 17 18 19 20 16 C 0.000000 17 H 1.089154 0.000000 18 C 2.573591 3.538626 0.000000 19 H 3.329103 4.196745 1.111373 0.000000 20 H 3.303923 4.214878 1.111423 1.769183 0.000000 21 C 1.499979 2.191463 1.542767 2.187318 2.174838 22 H 2.136081 2.470489 2.187295 2.300521 2.887873 23 H 2.119669 2.535677 2.174846 2.888340 2.265195 21 22 23 21 C 0.000000 22 H 1.111365 0.000000 23 H 1.111429 1.769194 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): 1.7891475 0.9884192 0.9386889 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 375.8610576297 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488324440620E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=5.66D-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 8 0.003536076 0.000073134 -0.001435421 2 6 0.005133186 -0.000016832 -0.003284450 3 1 0.000407869 -0.000000918 -0.000256549 4 6 0.005133853 0.000018406 -0.003284616 5 1 0.000408557 0.000001030 -0.000257102 6 8 0.003542362 -0.000073650 -0.001443113 7 6 0.001581705 -0.000001140 0.000271228 8 1 -0.000050737 0.000000217 -0.000013364 9 1 0.000180970 -0.000000457 0.000203859 10 6 -0.001000001 -0.000065085 0.000173714 11 1 -0.000000354 0.000005247 -0.000041927 12 6 -0.005854451 -0.000350933 0.003122023 13 1 -0.000895823 -0.000024672 0.000509004 14 6 -0.001003520 0.000064082 0.000177407 15 1 -0.000000942 -0.000005263 -0.000041411 16 6 -0.005861719 0.000351744 0.003127418 17 1 -0.000897038 0.000024821 0.000509607 18 6 -0.002222571 -0.000018714 0.001047261 19 1 -0.000153688 0.000043634 -0.000328161 20 1 0.000195895 -0.000010498 0.000261276 21 6 -0.002222484 0.000019030 0.001049741 22 1 -0.000153469 -0.000043002 -0.000328444 23 1 0.000196323 0.000009819 0.000262021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861719 RMS 0.001751945 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004078832 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.63781 # 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 8 0 1.738640 -1.166103 -0.187327 2 6 0 0.872354 0.673303 -1.178455 3 1 0 0.385404 1.451692 -1.724031 4 6 0 0.871953 -0.671653 -1.179509 5 1 0 0.384429 -1.448896 -1.726206 6 8 0 1.739219 1.165690 -0.185398 7 6 0 2.390725 -0.000846 0.395516 8 1 0 2.207230 -0.001687 1.476536 9 1 0 3.444103 -0.000860 0.083841 10 6 0 -2.060696 -0.729598 -0.672466 11 1 0 -2.571147 -1.221786 -1.496416 12 6 0 -1.407981 -1.418126 0.278141 13 1 0 -1.325346 -2.503783 0.249619 14 6 0 -2.059919 0.731582 -0.671555 15 1 0 -2.569694 1.225345 -1.494981 16 6 0 -1.406619 1.418210 0.280026 17 1 0 -1.322801 2.503813 0.252903 18 6 0 -0.773143 -0.772433 1.473862 19 1 0 0.267526 -1.150643 1.572606 20 1 0 -1.307820 -1.134847 2.378046 21 6 0 -0.772769 0.770302 1.475078 22 1 0 0.268023 1.147824 1.575059 23 1 0 -1.307840 1.131558 2.379498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261902 0.000000 3 H 3.323486 1.068018 0.000000 4 C 1.407144 1.344956 2.245402 0.000000 5 H 2.069301 2.245402 2.900589 1.068019 0.000000 6 O 2.331794 1.407147 2.069300 2.261910 3.323493 7 C 1.456964 2.288517 3.259395 2.288527 3.259413 8 H 2.084198 3.047373 3.959165 3.047359 3.959113 9 H 2.083250 2.943091 3.838483 2.943123 3.838579 10 C 3.854977 3.290431 3.441979 2.976723 2.757970 11 H 4.504562 3.943369 3.992555 3.501145 2.973182 12 C 3.190830 3.419894 3.932020 2.807146 2.689068 13 H 3.371694 4.118635 4.740015 3.198004 2.817801 14 C 4.273726 2.976334 2.757874 3.289826 3.441164 15 H 5.098109 3.500375 2.972592 3.942468 3.991475 16 C 4.097529 2.806380 2.688626 3.419014 3.931045 17 H 4.799427 3.196601 2.816592 4.117321 4.738714 18 C 3.037034 3.439855 4.063925 3.123600 3.469584 19 H 2.293857 3.355731 4.201649 2.858129 3.314330 20 H 3.982842 4.546566 5.136558 4.197876 4.450530 21 C 3.580563 3.123632 3.469864 3.439648 4.063516 22 H 3.259291 2.858710 3.315133 3.356021 4.201768 23 H 4.598791 4.197890 4.450676 4.546384 5.136081 6 7 8 9 10 6 O 0.000000 7 C 1.456958 0.000000 8 H 2.084185 1.096483 0.000000 9 H 2.083257 1.098521 1.862648 0.000000 10 C 4.274190 4.635387 4.833555 5.604095 0.000000 11 H 5.098830 5.448879 5.758470 6.338069 1.087063 12 C 4.098273 4.056184 4.063521 5.058569 1.343042 13 H 4.800607 4.482763 4.499434 5.388855 2.130426 14 C 3.854639 4.635010 4.833274 5.603691 1.461180 15 H 4.503920 5.448236 5.757996 6.337350 2.181148 16 C 3.190091 4.055475 4.062960 5.057841 2.438880 17 H 3.370259 4.481509 4.498435 5.387517 3.443216 18 C 3.580703 3.430487 3.078422 4.506956 2.503268 19 H 3.259119 2.686178 2.256498 3.691757 3.261632 20 H 4.598713 4.346909 3.801625 5.397229 3.168070 21 C 3.037038 3.430426 3.078371 4.506911 2.918972 22 H 2.294329 2.686378 2.256459 3.691977 3.741525 23 H 3.983018 4.347173 3.802013 5.397535 3.653105 11 12 13 14 15 11 H 0.000000 12 C 2.130859 0.000000 13 H 2.498835 1.089171 0.000000 14 C 2.181146 2.438891 3.443218 0.000000 15 H 2.447132 3.388432 4.300980 1.087061 0.000000 16 C 3.388429 2.836337 3.922953 1.343043 2.130866 17 H 4.300997 3.922945 5.007598 2.130438 2.498864 18 C 3.501041 1.499895 2.191180 2.919018 4.004090 19 H 4.181151 2.134130 2.473565 3.741126 4.806789 20 H 4.076152 2.121292 2.530710 3.653666 4.707777 21 C 4.004042 2.573979 3.539311 2.503255 3.501035 22 H 4.807276 3.327925 4.198792 3.261877 4.181362 23 H 4.707111 3.305544 4.213360 3.167733 4.075863 16 17 18 19 20 16 C 0.000000 17 H 1.089171 0.000000 18 C 2.573996 3.539301 0.000000 19 H 3.327540 4.198309 1.111658 0.000000 20 H 3.305987 4.213823 1.111203 1.769378 0.000000 21 C 1.499899 2.191187 1.542736 2.186722 2.175138 22 H 2.134161 2.473362 2.186700 2.298468 2.887673 23 H 2.121252 2.530951 2.175147 2.888130 2.266406 21 22 23 21 C 0.000000 22 H 1.111651 0.000000 23 H 1.111208 1.769388 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): 1.7846146 0.9805543 0.9326114 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 375.3509710523 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000266 0.000000 0.000194 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499197619405E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=8.00D-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 8 0.003438475 0.000050680 -0.001450015 2 6 0.004541764 -0.000011940 -0.002799058 3 1 0.000371224 -0.000001119 -0.000228547 4 6 0.004542452 0.000013151 -0.002799287 5 1 0.000371805 0.000001206 -0.000228997 6 8 0.003444012 -0.000050891 -0.001456538 7 6 0.001494914 -0.000000993 0.000222068 8 1 -0.000055309 0.000000193 -0.000019474 9 1 0.000170035 -0.000000412 0.000197673 10 6 -0.001019912 -0.000053750 0.000220404 11 1 -0.000012722 0.000003775 -0.000029415 12 6 -0.005180752 -0.000246523 0.002715249 13 1 -0.000781739 -0.000006951 0.000438510 14 6 -0.001023159 0.000052970 0.000223641 15 1 -0.000013286 -0.000003782 -0.000028943 16 6 -0.005186939 0.000247119 0.002719728 17 1 -0.000782808 0.000007047 0.000439027 18 6 -0.002145219 -0.000016909 0.000980521 19 1 -0.000158420 0.000038821 -0.000271168 20 1 0.000144326 -0.000009486 0.000221462 21 6 -0.002145168 0.000017143 0.000982508 22 1 -0.000158255 -0.000038269 -0.000271411 23 1 0.000144680 0.000008920 0.000222063 ------------------------------------------------------------------- Cartesian Forces: Max 0.005186939 RMS 0.001576514 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004211740 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 4.89548 # 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 8 0 1.746300 -1.166023 -0.190595 2 6 0 0.885235 0.673255 -1.186271 3 1 0 0.397938 1.451604 -1.731585 4 6 0 0.884837 -0.671603 -1.187325 5 1 0 0.396982 -1.448806 -1.733775 6 8 0 1.746891 1.165609 -0.188680 7 6 0 2.395113 -0.000848 0.396122 8 1 0 2.205160 -0.001681 1.476052 9 1 0 3.450327 -0.000874 0.090729 10 6 0 -2.063873 -0.729667 -0.671833 11 1 0 -2.571906 -1.221703 -1.497405 12 6 0 -1.422628 -1.418733 0.285823 13 1 0 -1.351322 -2.505363 0.264163 14 6 0 -2.063105 0.731649 -0.670913 15 1 0 -2.570472 1.225261 -1.495953 16 6 0 -1.421283 1.418819 0.287720 17 1 0 -1.348811 2.505399 0.267466 18 6 0 -0.779507 -0.772417 1.476675 19 1 0 0.262842 -1.149619 1.563915 20 1 0 -1.304016 -1.135462 2.386284 21 6 0 -0.779133 0.770287 1.477896 22 1 0 0.263347 1.146819 1.566361 23 1 0 -1.304026 1.132155 2.387758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261802 0.000000 3 H 3.323357 1.068014 0.000000 4 C 1.407139 1.344858 2.245283 0.000000 5 H 2.069307 2.245283 2.900411 1.068014 0.000000 6 O 2.331633 1.407142 2.069305 2.261808 3.323362 7 C 1.456993 2.288692 3.259673 2.288701 3.259689 8 H 2.084217 3.047245 3.958160 3.047233 3.958115 9 H 2.083368 2.943615 3.840260 2.943644 3.840343 10 C 3.865154 3.306067 3.455652 2.993993 2.775012 11 H 4.511957 3.954681 4.002672 3.513948 2.986929 12 C 3.214490 3.445245 3.952624 2.837740 2.718578 13 H 3.405275 4.148441 4.764506 3.235723 2.857383 14 C 4.282923 2.993613 2.774904 3.305474 3.454865 15 H 5.104578 3.513193 2.986337 3.953796 4.001622 16 C 4.116282 2.836995 2.718131 3.444388 3.951684 17 H 4.823781 3.234357 2.856190 4.147160 4.763244 18 C 3.051953 3.457256 4.077448 3.142786 3.485487 19 H 2.297656 3.357643 4.200588 2.860892 3.313950 20 H 3.993202 4.563707 5.152320 4.216269 4.468385 21 C 3.593183 3.142820 3.485751 3.457057 4.077063 22 H 3.261178 2.861466 3.314734 3.357930 4.200717 23 H 4.608038 4.216294 4.468525 4.563538 5.151875 6 7 8 9 10 6 O 0.000000 7 C 1.456987 0.000000 8 H 2.084206 1.096509 0.000000 9 H 2.083374 1.098518 1.862676 0.000000 10 C 4.283390 4.642657 4.834048 5.614182 0.000000 11 H 5.105294 5.454100 5.757627 6.346643 1.087091 12 C 4.117017 4.074029 4.072534 5.078787 1.342800 13 H 4.824938 4.508413 4.515049 5.418337 2.130004 14 C 3.864834 4.642287 4.833769 5.613788 1.461317 15 H 4.511334 5.453469 5.757158 6.345942 2.181183 16 C 3.213783 4.073338 4.071983 5.078082 2.439191 17 H 3.403891 4.507193 4.514071 5.417043 3.443725 18 C 3.593333 3.441093 3.082576 4.517479 2.503500 19 H 3.261023 2.688864 2.257893 3.694584 3.254003 20 H 4.607971 4.351051 3.798460 5.400059 3.177126 21 C 3.051975 3.441035 3.082522 4.517438 2.919204 22 H 2.298135 2.689056 2.257841 3.694797 3.734523 23 H 3.993401 4.351315 3.798839 5.400367 3.661262 11 12 13 14 15 11 H 0.000000 12 C 2.130625 0.000000 13 H 2.498145 1.089182 0.000000 14 C 2.181182 2.439201 3.443727 0.000000 15 H 2.446965 3.388654 4.301383 1.087090 0.000000 16 C 3.388652 2.837553 3.924876 1.342801 2.130631 17 H 4.301397 3.924869 5.010764 2.130014 2.498170 18 C 3.501386 1.499819 2.190950 2.919243 4.004347 19 H 4.172850 2.132312 2.476475 3.734121 4.799012 20 H 4.086321 2.122792 2.526314 3.661799 4.716851 21 C 4.004307 2.574283 3.539835 2.503489 3.501382 22 H 4.799502 3.326312 4.200156 3.254250 4.173062 23 H 4.716212 3.307450 4.212295 3.176803 4.086045 16 17 18 19 20 16 C 0.000000 17 H 1.089182 0.000000 18 C 2.574297 3.539826 0.000000 19 H 3.325932 4.199686 1.111928 0.000000 20 H 3.307880 4.212750 1.110990 1.769614 0.000000 21 C 1.499823 2.190956 1.542704 2.186127 2.175442 22 H 2.132343 2.476272 2.186105 2.296439 2.887509 23 H 2.122754 2.526547 2.175451 2.887955 2.267617 21 22 23 21 C 0.000000 22 H 1.111921 0.000000 23 H 1.110995 1.769624 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): 1.7803739 0.9725459 0.9263427 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 374.8345935299 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508904357794E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 8 0.003319436 0.000032374 -0.001434471 2 6 0.004010364 -0.000008451 -0.002374971 3 1 0.000334816 -0.000001166 -0.000200724 4 6 0.004010963 0.000009362 -0.002375164 5 1 0.000335293 0.000001232 -0.000201078 6 8 0.003324211 -0.000032385 -0.001439935 7 6 0.001412888 -0.000000859 0.000178312 8 1 -0.000056625 0.000000174 -0.000024898 9 1 0.000158608 -0.000000369 0.000189288 10 6 -0.001042479 -0.000044556 0.000263109 11 1 -0.000024612 0.000002826 -0.000018307 12 6 -0.004560331 -0.000169399 0.002342177 13 1 -0.000675357 0.000005101 0.000373069 14 6 -0.001045412 0.000043963 0.000265911 15 1 -0.000025139 -0.000002827 -0.000017888 16 6 -0.004565611 0.000169843 0.002345906 17 1 -0.000676289 -0.000005049 0.000373513 18 6 -0.002056813 -0.000015437 0.000910117 19 1 -0.000159364 0.000034304 -0.000219648 20 1 0.000098612 -0.000008416 0.000186671 21 6 -0.002056817 0.000015615 0.000911713 22 1 -0.000159245 -0.000033828 -0.000219858 23 1 0.000098905 0.000007948 0.000187154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565611 RMS 0.001417382 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266701 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.15314 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.754562 -1.165974 -0.194191 2 6 0 0.897989 0.673217 -1.193695 3 1 0 0.410566 1.451511 -1.738976 4 6 0 0.897592 -0.671561 -1.194750 5 1 0 0.409627 -1.448711 -1.741178 6 8 0 1.755164 1.165560 -0.192289 7 6 0 2.399765 -0.000851 0.396661 8 1 0 2.202837 -0.001674 1.475376 9 1 0 3.456910 -0.000888 0.098063 10 6 0 -2.067511 -0.729722 -0.670981 11 1 0 -2.573223 -1.221637 -1.498081 12 6 0 -1.437053 -1.419195 0.293234 13 1 0 -1.376386 -2.506585 0.277975 14 6 0 -2.066752 0.731703 -0.670053 15 1 0 -2.571808 1.225196 -1.496613 16 6 0 -1.435724 1.419282 0.295142 17 1 0 -1.373908 2.506625 0.281297 18 6 0 -0.786327 -0.772403 1.479595 19 1 0 0.257493 -1.148609 1.556093 20 1 0 -1.301384 -1.136066 2.394098 21 6 0 -0.785954 0.770272 1.480820 22 1 0 0.258004 1.145826 1.558533 23 1 0 -1.301386 1.132741 2.395593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261713 0.000000 3 H 3.323238 1.068014 0.000000 4 C 1.407111 1.344778 2.245175 0.000000 5 H 2.069290 2.245175 2.900223 1.068015 0.000000 6 O 2.331535 1.407112 2.069288 2.261719 3.323243 7 C 1.457019 2.288871 3.259941 2.288879 3.259955 8 H 2.084226 3.046645 3.956772 3.046636 3.956734 9 H 2.083464 2.944679 3.842445 2.944703 3.842516 10 C 3.876324 3.321995 3.469762 3.011569 2.792575 11 H 4.520282 3.966413 4.013321 3.527201 3.001341 12 C 3.238535 3.470095 3.972974 2.867685 2.747713 13 H 3.438462 4.177287 4.788299 3.272187 2.895846 14 C 4.293025 3.011197 2.792458 3.321414 3.469000 15 H 5.111895 3.526462 3.000752 3.965545 4.012299 16 C 4.135326 2.866961 2.747264 3.469260 3.972065 17 H 4.847824 3.270856 2.894670 4.176038 4.787075 18 C 3.067993 3.474653 4.091154 3.161942 3.501583 19 H 2.303262 3.360151 4.200183 2.864339 3.314394 20 H 4.004865 4.580720 5.168039 4.234512 4.486181 21 C 3.606790 3.161979 3.501832 3.474462 4.090791 22 H 3.264376 2.864908 3.315159 3.360437 4.200322 23 H 4.618429 4.234548 4.486318 4.580564 5.167623 6 7 8 9 10 6 O 0.000000 7 C 1.457014 0.000000 8 H 2.084216 1.096543 0.000000 9 H 2.083469 1.098506 1.862711 0.000000 10 C 4.293493 4.650555 4.834540 5.625109 0.000000 11 H 5.112606 5.459943 5.756779 6.356131 1.087115 12 C 4.136054 4.091891 4.081131 5.099074 1.342595 13 H 4.848959 4.533443 4.529811 5.447168 2.129651 14 C 3.876020 4.650193 4.834264 5.624725 1.461425 15 H 4.519680 5.459324 5.756316 6.355448 2.181212 16 C 3.237859 4.091218 4.080588 5.098391 2.439419 17 H 3.437125 4.532257 4.528852 5.445916 3.444105 18 C 3.606949 3.452423 3.086932 4.528679 2.503643 19 H 3.264237 2.692761 2.259721 3.698566 3.246686 20 H 4.618373 4.356257 3.796112 5.403866 3.185401 21 C 3.068033 3.452367 3.086876 4.528642 2.919353 22 H 2.303748 2.692946 2.259657 3.698774 3.727791 23 H 4.005085 4.356521 3.796482 5.404178 3.668731 11 12 13 14 15 11 H 0.000000 12 C 2.130427 0.000000 13 H 2.497576 1.089187 0.000000 14 C 2.181210 2.439427 3.444106 0.000000 15 H 2.446834 3.388809 4.301672 1.087114 0.000000 16 C 3.388806 2.838478 3.926353 1.342596 2.130432 17 H 4.301684 3.926347 5.013212 2.129660 2.497597 18 C 3.501623 1.499746 2.190764 2.919385 4.004517 19 H 4.164885 2.130614 2.479364 3.727387 4.791545 20 H 4.095602 2.124194 2.522285 3.669247 4.725163 21 C 4.004484 2.574502 3.540231 2.503635 3.501620 22 H 4.792037 3.324686 4.201329 3.246934 4.165099 23 H 4.724549 3.309184 4.211249 3.185091 4.095337 16 17 18 19 20 16 C 0.000000 17 H 1.089187 0.000000 18 C 2.574515 3.540225 0.000000 19 H 3.324311 4.200870 1.112180 0.000000 20 H 3.309602 4.211696 1.110788 1.769889 0.000000 21 C 1.499749 2.190769 1.542676 2.185532 2.175746 22 H 2.130645 2.479161 2.185512 2.294437 2.887368 23 H 2.124158 2.522512 2.175755 2.887805 2.268807 21 22 23 21 C 0.000000 22 H 1.112172 0.000000 23 H 1.110793 1.769897 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): 1.7764306 0.9644016 0.9198794 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 374.3118452037 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517555034598E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-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=9.46D-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 8 0.003180209 0.000018311 -0.001392299 2 6 0.003534750 -0.000005959 -0.002005844 3 1 0.000299584 -0.000001112 -0.000173954 4 6 0.003535218 0.000006618 -0.002005948 5 1 0.000299961 0.000001160 -0.000174221 6 8 0.003184258 -0.000018203 -0.001396828 7 6 0.001335699 -0.000000732 0.000139072 8 1 -0.000054894 0.000000156 -0.000029582 9 1 0.000146892 -0.000000328 0.000178781 10 6 -0.001065591 -0.000036712 0.000299370 11 1 -0.000036013 0.000002202 -0.000008537 12 6 -0.003992509 -0.000113633 0.002002846 13 1 -0.000577561 0.000012372 0.000313297 14 6 -0.001068188 0.000036275 0.000301757 15 1 -0.000036487 -0.000002198 -0.000008175 16 6 -0.003997021 0.000113966 0.002005969 17 1 -0.000578367 -0.000012350 0.000313678 18 6 -0.001957217 -0.000013990 0.000836898 19 1 -0.000156930 0.000030011 -0.000173859 20 1 0.000059054 -0.000007358 0.000156521 21 6 -0.001957287 0.000014134 0.000838189 22 1 -0.000156852 -0.000029604 -0.000174038 23 1 0.000059293 0.000006975 0.000156909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997021 RMS 0.001273032 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234184 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.41081 # 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 8 0 1.763419 -1.165953 -0.198082 2 6 0 0.910611 0.673185 -1.200723 3 1 0 0.423212 1.451417 -1.746122 4 6 0 0.910216 -0.671527 -1.201779 5 1 0 0.422288 -1.448615 -1.748336 6 8 0 1.764031 1.165540 -0.196192 7 6 0 2.404707 -0.000854 0.397123 8 1 0 2.200357 -0.001668 1.474500 9 1 0 3.463851 -0.000902 0.105767 10 6 0 -2.071674 -0.729765 -0.669891 11 1 0 -2.575197 -1.221582 -1.498412 12 6 0 -1.451203 -1.419539 0.300327 13 1 0 -1.400364 -2.507497 0.290941 14 6 0 -2.070925 0.731745 -0.668955 15 1 0 -2.573803 1.225141 -1.496927 16 6 0 -1.449890 1.419627 0.302246 17 1 0 -1.397918 2.507543 0.294280 18 6 0 -0.793590 -0.772391 1.482601 19 1 0 0.251506 -1.147616 1.549209 20 1 0 -1.299985 -1.136647 2.401467 21 6 0 -0.793217 0.770261 1.483831 22 1 0 0.252022 1.144851 1.551643 23 1 0 -1.299978 1.133306 2.402980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261635 0.000000 3 H 3.323131 1.068018 0.000000 4 C 1.407060 1.344712 2.245077 0.000000 5 H 2.069255 2.245077 2.900033 1.068019 0.000000 6 O 2.331493 1.407061 2.069252 2.261640 3.323135 7 C 1.457043 2.289053 3.260201 2.289059 3.260213 8 H 2.084227 3.045601 3.955009 3.045593 3.954977 9 H 2.083539 2.946242 3.845023 2.946262 3.845084 10 C 3.888547 3.338275 3.484291 3.029516 2.810629 11 H 4.529629 3.978646 4.024518 3.540997 3.016443 12 C 3.262899 3.494397 3.992965 2.896920 2.776298 13 H 3.471082 4.205045 4.811242 3.307232 2.932907 14 C 4.304087 3.029153 2.810505 3.337705 3.483554 15 H 5.120138 3.540273 3.015857 3.977794 4.023523 16 C 4.154624 2.896215 2.775848 3.493582 3.992086 17 H 4.871451 3.305935 2.931749 4.203826 4.810053 18 C 3.085106 3.492022 4.104946 3.181042 3.517754 19 H 2.310680 3.363312 4.200436 2.868536 3.315655 20 H 4.017829 4.597608 5.183625 4.252611 4.503822 21 C 3.621345 3.181082 3.517992 3.491838 4.104602 22 H 3.268894 2.869098 3.316404 3.363596 4.200584 23 H 4.629958 4.252657 4.503956 4.597463 5.183236 6 7 8 9 10 6 O 0.000000 7 C 1.457039 0.000000 8 H 2.084218 1.096585 0.000000 9 H 2.083543 1.098487 1.862752 0.000000 10 C 4.304556 4.659165 4.835161 5.636925 0.000000 11 H 5.120843 5.466505 5.756067 6.366596 1.087137 12 C 4.155345 4.109754 4.089367 5.119388 1.342421 13 H 4.872566 4.557752 4.543697 5.475207 2.129363 14 C 3.888261 4.658809 4.834888 5.636551 1.461510 15 H 4.529047 5.465899 5.755609 6.365930 2.181234 16 C 3.262252 4.109098 4.088833 5.118726 2.439580 17 H 3.469792 4.556598 4.542756 5.473995 3.444377 18 C 3.621512 3.464482 3.091569 4.540558 2.503704 19 H 3.268769 2.697895 2.262034 3.703733 3.239779 20 H 4.629912 4.362586 3.794711 5.408722 3.192850 21 C 3.085165 3.464429 3.091512 4.540526 2.919425 22 H 2.311174 2.698074 2.261960 3.703937 3.721419 23 H 4.018070 4.362851 3.795074 5.409037 3.675470 11 12 13 14 15 11 H 0.000000 12 C 2.130261 0.000000 13 H 2.497117 1.089186 0.000000 14 C 2.181232 2.439587 3.444378 0.000000 15 H 2.446724 3.388906 4.301862 1.087136 0.000000 16 C 3.388904 2.839167 3.927452 1.342422 2.130265 17 H 4.301872 3.927448 5.015042 2.129370 2.497135 18 C 3.501761 1.499676 2.190622 2.919452 4.004607 19 H 4.157369 2.129053 2.482175 3.721013 4.784485 20 H 4.103954 2.125485 2.518656 3.675966 4.732666 21 C 4.004580 2.574655 3.540524 2.503698 3.501759 22 H 4.784977 3.323080 4.202308 3.240030 4.157585 23 H 4.732075 3.310745 4.210253 3.192552 4.103698 16 17 18 19 20 16 C 0.000000 17 H 1.089186 0.000000 18 C 2.574666 3.540520 0.000000 19 H 3.322710 4.201861 1.112411 0.000000 20 H 3.311153 4.210694 1.110600 1.770194 0.000000 21 C 1.499679 2.190626 1.542652 2.184942 2.176043 22 H 2.129084 2.481973 2.184923 2.292468 2.887240 23 H 2.125449 2.518876 2.176052 2.887669 2.269953 21 22 23 21 C 0.000000 22 H 1.112403 0.000000 23 H 1.110605 1.770201 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): 1.7727912 0.9561325 0.9132225 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 373.7828921651 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000355 0.000000 0.000216 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525253105579E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=6.08D-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=2.08D-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= 50 RMS=1.00D-07 Max=9.30D-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 8 0.003022919 0.000008200 -0.001327483 2 6 0.003110411 -0.000004163 -0.001685486 3 1 0.000266198 -0.000001000 -0.000148850 4 6 0.003110735 0.000004609 -0.001685494 5 1 0.000266484 0.000001032 -0.000149040 6 8 0.003026296 -0.000008031 -0.001331209 7 6 0.001263357 -0.000000617 0.000103554 8 1 -0.000050432 0.000000141 -0.000033445 9 1 0.000135147 -0.000000289 0.000166311 10 6 -0.001086760 -0.000029730 0.000327509 11 1 -0.000046764 0.000001768 -0.000000094 12 6 -0.003476739 -0.000074307 0.001697140 13 1 -0.000488948 0.000015811 0.000259592 14 6 -0.001089023 0.000029424 0.000329520 15 1 -0.000047179 -0.000001760 0.000000214 16 6 -0.003480593 0.000074561 0.001699762 17 1 -0.000489643 -0.000015811 0.000259919 18 6 -0.001846979 -0.000012406 0.000761578 19 1 -0.000151615 0.000025914 -0.000133977 20 1 0.000025816 -0.000006351 0.000130579 21 6 -0.001847122 0.000012534 0.000762634 22 1 -0.000151571 -0.000025569 -0.000134125 23 1 0.000026005 0.000006038 0.000130891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480593 RMS 0.001142060 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113879 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.66846 # 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 8 0 1.772848 -1.165956 -0.202224 2 6 0 0.923102 0.673158 -1.207349 3 1 0 0.435811 1.451324 -1.752953 4 6 0 0.922707 -0.671499 -1.208405 5 1 0 0.434900 -1.448521 -1.755175 6 8 0 1.773471 1.165543 -0.200345 7 6 0 2.409966 -0.000856 0.397496 8 1 0 2.197840 -0.001662 1.473417 9 1 0 3.471144 -0.000916 0.113742 10 6 0 -2.076429 -0.729799 -0.668546 11 1 0 -2.577934 -1.221534 -1.498364 12 6 0 -1.465031 -1.419788 0.307060 13 1 0 -1.423106 -2.508153 0.302960 14 6 0 -2.075689 0.731778 -0.667602 15 1 0 -2.576559 1.225093 -1.496865 16 6 0 -1.463734 1.419877 0.308990 17 1 0 -1.420690 2.508202 0.306317 18 6 0 -0.801267 -0.772382 1.485666 19 1 0 0.244928 -1.146648 1.543307 20 1 0 -1.299845 -1.137195 2.408369 21 6 0 -0.800895 0.770252 1.486899 22 1 0 0.245448 1.143898 1.545735 23 1 0 -1.299831 1.133839 2.409899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261567 0.000000 3 H 3.323038 1.068025 0.000000 4 C 1.406992 1.344657 2.244989 0.000000 5 H 2.069204 2.244989 2.899846 1.068025 0.000000 6 O 2.331500 1.406992 2.069201 2.261571 3.323041 7 C 1.457065 2.289233 3.260451 2.289239 3.260462 8 H 2.084220 3.044150 3.952895 3.044144 3.952868 9 H 2.083593 2.948250 3.847960 2.948268 3.848011 10 C 3.901875 3.354964 3.499227 3.047896 2.829152 11 H 4.540086 3.991466 4.036291 3.555433 3.032268 12 C 3.287502 3.518102 4.012498 2.925383 2.804172 13 H 3.502974 4.231603 4.833199 3.340713 2.968321 14 C 4.316157 3.047542 2.829023 3.354405 3.498511 15 H 5.129381 3.554726 3.031689 3.990631 4.035322 16 C 4.174127 2.924698 2.803724 3.517305 4.011645 17 H 4.894562 3.339451 2.967184 4.230412 4.832041 18 C 3.103215 3.509325 4.118723 3.200044 3.533882 19 H 2.319869 3.367154 4.201336 2.873512 3.317711 20 H 4.032055 4.614357 5.198993 4.270558 4.521213 21 C 3.636783 3.200088 3.534111 3.509147 4.118396 22 H 3.274712 2.874071 3.318447 3.367437 4.201493 23 H 4.642586 4.270613 4.521347 4.614222 5.198627 6 7 8 9 10 6 O 0.000000 7 C 1.457061 0.000000 8 H 2.084212 1.096633 0.000000 9 H 2.083596 1.098460 1.862799 0.000000 10 C 4.316627 4.668570 4.836070 5.649674 0.000000 11 H 5.130079 5.473891 5.755658 6.378099 1.087156 12 C 4.174841 4.127608 4.097328 5.139688 1.342274 13 H 4.895658 4.581257 4.556722 5.502338 2.129131 14 C 3.901604 4.668221 4.835799 5.649310 1.461577 15 H 4.539522 5.473297 5.755205 6.377449 2.181249 16 C 3.286883 4.126968 4.096802 5.139046 2.439688 17 H 3.501728 4.580132 4.555799 5.501164 3.444561 18 C 3.636957 3.477266 3.096579 4.553112 2.503693 19 H 3.274598 2.704277 2.264894 3.710098 3.233382 20 H 4.642549 4.370077 3.794386 5.414681 3.199447 21 C 3.103289 3.477216 3.096521 4.553084 2.919432 22 H 2.320370 2.704451 2.264812 3.710299 3.715494 23 H 4.032315 4.370342 3.794742 5.414999 3.681450 11 12 13 14 15 11 H 0.000000 12 C 2.130120 0.000000 13 H 2.496755 1.089179 0.000000 14 C 2.181248 2.439694 3.444562 0.000000 15 H 2.446628 3.388958 4.301970 1.087155 0.000000 16 C 3.388955 2.839666 3.928244 1.342274 2.130124 17 H 4.301978 3.928241 5.016357 2.129137 2.496770 18 C 3.501816 1.499610 2.190520 2.919454 4.004629 19 H 4.150413 2.127645 2.484853 3.715087 4.777927 20 H 4.111349 2.126651 2.515445 3.681928 4.739331 21 C 4.004607 2.574757 3.540734 2.503689 3.501815 22 H 4.778420 3.321527 4.203099 3.233633 4.150630 23 H 4.738760 3.312135 4.209334 3.199159 4.111102 16 17 18 19 20 16 C 0.000000 17 H 1.089179 0.000000 18 C 2.574767 3.540731 0.000000 19 H 3.321162 4.202661 1.112619 0.000000 20 H 3.312532 4.209768 1.110428 1.770521 0.000000 21 C 1.499613 2.190523 1.542634 2.184361 2.176330 22 H 2.127676 2.484652 2.184342 2.290548 2.887119 23 H 2.126617 2.515658 2.176339 2.887539 2.271035 21 22 23 21 C 0.000000 22 H 1.112612 0.000000 23 H 1.110433 1.770527 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): 1.7694644 0.9477534 0.9063775 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 373.2481876926 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532094820192E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 8 0.002850439 0.000001524 -0.001244367 2 6 0.002732736 -0.000002862 -0.001408109 3 1 0.000235099 -0.000000855 -0.000125782 4 6 0.002732960 0.000003117 -0.001408016 5 1 0.000235304 0.000000876 -0.000125908 6 8 0.002853237 -0.000001306 -0.001247409 7 6 0.001195837 -0.000000540 0.000071144 8 1 -0.000043633 0.000000128 -0.000036384 9 1 0.000123668 -0.000000249 0.000152131 10 6 -0.001103369 -0.000023386 0.000346658 11 1 -0.000056616 0.000001442 0.000007019 12 6 -0.003012430 -0.000047392 0.001424691 13 1 -0.000409880 0.000016384 0.000212150 14 6 -0.001105301 0.000023193 0.000348339 15 1 -0.000056968 -0.000001428 0.000007274 16 6 -0.003015721 0.000047592 0.001426887 17 1 -0.000410476 -0.000016394 0.000212430 18 6 -0.001727340 -0.000010677 0.000684831 19 1 -0.000143980 0.000022021 -0.000100091 20 1 -0.000001092 -0.000005412 0.000108376 21 6 -0.001727560 0.000010795 0.000685716 22 1 -0.000143963 -0.000021728 -0.000100208 23 1 -0.000000952 0.000005157 0.000108628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015721 RMS 0.001023212 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003917898 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.92612 # 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 8 0 1.782819 -1.165978 -0.206566 2 6 0 0.935454 0.673136 -1.213563 3 1 0 0.448306 1.451235 -1.759405 4 6 0 0.935061 -0.671476 -1.214618 5 1 0 0.447405 -1.448432 -1.761634 6 8 0 1.783450 1.165567 -0.204697 7 6 0 2.415573 -0.000859 0.397764 8 1 0 2.195438 -0.001656 1.472129 9 1 0 3.478785 -0.000930 0.121859 10 6 0 -2.081835 -0.729826 -0.666940 11 1 0 -2.581535 -1.221490 -1.497911 12 6 0 -1.478498 -1.419965 0.313394 13 1 0 -1.444496 -2.508603 0.313960 14 6 0 -2.081104 0.731804 -0.665989 15 1 0 -2.580178 1.225050 -1.496398 16 6 0 -1.477215 1.420054 0.315334 17 1 0 -1.442110 2.508655 0.317333 18 6 0 -0.809314 -0.772376 1.488753 19 1 0 0.237819 -1.145712 1.538397 20 1 0 -1.300952 -1.137702 2.414787 21 6 0 -0.808943 0.770246 1.489991 22 1 0 0.238341 1.142978 1.540820 23 1 0 -1.300934 1.134333 2.416332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261507 0.000000 3 H 3.322956 1.068033 0.000000 4 C 1.406910 1.344613 2.244911 0.000000 5 H 2.069141 2.244911 2.899669 1.068033 0.000000 6 O 2.331545 1.406910 2.069138 2.261511 3.322959 7 C 1.457085 2.289410 3.260689 2.289415 3.260698 8 H 2.084206 3.042342 3.950465 3.042337 3.950443 9 H 2.083627 2.950635 3.851200 2.950650 3.851242 10 C 3.916341 3.372111 3.514559 3.066760 2.848124 11 H 4.551729 4.004957 4.048676 3.570604 3.048858 12 C 3.312258 3.541163 4.031484 2.953019 2.831193 13 H 3.533999 4.256872 4.854056 3.372518 3.001890 14 C 4.329266 3.066415 2.847992 3.371563 3.513862 15 H 5.139691 3.569912 3.048286 4.004137 4.047730 16 C 4.193776 2.952352 2.830750 3.540385 4.030654 17 H 4.917069 3.371288 3.000775 4.255708 4.852928 18 C 3.122208 3.526505 4.132383 3.218888 3.549847 19 H 2.330736 3.371675 4.202849 2.879260 3.320507 20 H 4.047460 4.630937 5.214056 4.288322 4.538260 21 C 3.653012 3.218937 3.550070 3.526332 4.132071 22 H 3.281775 2.879816 3.321233 3.371958 4.203013 23 H 4.656238 4.288388 4.538397 4.630811 5.213709 6 7 8 9 10 6 O 0.000000 7 C 1.457082 0.000000 8 H 2.084199 1.096686 0.000000 9 H 2.083630 1.098427 1.862849 0.000000 10 C 4.329736 4.678854 4.837449 5.663390 0.000000 11 H 5.140383 5.482209 5.755745 6.390688 1.087174 12 C 4.194484 4.145452 4.105127 5.159942 1.342149 13 H 4.918146 4.603905 4.568945 5.528474 2.128947 14 C 3.916085 4.678512 4.837181 5.663035 1.461630 15 H 4.551184 5.481627 5.755299 6.390055 2.181258 16 C 3.311666 4.144827 4.104609 5.159318 2.439756 17 H 3.532795 4.602809 4.568038 5.527335 3.444677 18 C 3.653193 3.490759 3.102067 4.566325 2.503624 19 H 3.281671 2.711890 2.268376 3.717656 3.227579 20 H 4.656209 4.378740 3.795254 5.421776 3.205181 21 C 3.122298 3.490712 3.102008 4.566301 2.919387 22 H 2.331245 2.712062 2.268289 3.717856 3.710096 23 H 4.047739 4.379007 3.795603 5.422097 3.686660 11 12 13 14 15 11 H 0.000000 12 C 2.130003 0.000000 13 H 2.496476 1.089169 0.000000 14 C 2.181257 2.439761 3.444678 0.000000 15 H 2.446542 3.388975 4.302015 1.087173 0.000000 16 C 3.388973 2.840019 3.928793 1.342149 2.130006 17 H 4.302021 3.928791 5.017260 2.128952 2.496489 18 C 3.501805 1.499549 2.190452 2.919404 4.004597 19 H 4.144112 2.126403 2.487348 3.709688 4.771960 20 H 4.117781 2.127685 2.512658 3.687122 4.745143 21 C 4.004579 2.574822 3.540880 2.503622 3.501805 22 H 4.772452 3.320058 4.203709 3.227831 4.144330 23 H 4.744591 3.313353 4.208511 3.204902 4.117542 16 17 18 19 20 16 C 0.000000 17 H 1.089169 0.000000 18 C 2.574830 3.540879 0.000000 19 H 3.319696 4.203280 1.112804 0.000000 20 H 3.313742 4.208939 1.110275 1.770859 0.000000 21 C 1.499552 2.190455 1.542623 2.183793 2.176601 22 H 2.126433 2.487149 2.183775 2.288692 2.886996 23 H 2.127652 2.512865 2.176610 2.887410 2.272036 21 22 23 21 C 0.000000 22 H 1.112796 0.000000 23 H 1.110280 1.770864 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): 1.7664604 0.9392830 0.8993544 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 372.7084951229 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538169102979E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=4.13D-04 Max=6.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-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=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-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 8 0.002666301 -0.000002412 -0.001147455 2 6 0.002397274 -0.000001895 -0.001168389 3 1 0.000206520 -0.000000701 -0.000104936 4 6 0.002397358 0.000002020 -0.001168238 5 1 0.000206669 0.000000705 -0.000105013 6 8 0.002668583 0.000002586 -0.001149960 7 6 0.001133064 -0.000000429 0.000041394 8 1 -0.000034969 0.000000113 -0.000038289 9 1 0.000112762 -0.000000215 0.000136577 10 6 -0.001112940 -0.000017640 0.000356672 11 1 -0.000065294 0.000001171 0.000012816 12 6 -0.002598761 -0.000029645 0.001184744 13 1 -0.000340493 0.000015017 0.000170988 14 6 -0.001114568 0.000017544 0.000358050 15 1 -0.000065589 -0.000001157 0.000013023 16 6 -0.002601562 0.000029814 0.001186601 17 1 -0.000340992 -0.000015037 0.000171230 18 6 -0.001600131 -0.000008869 0.000607373 19 1 -0.000134616 0.000018377 -0.000072162 20 1 -0.000021824 -0.000004544 0.000089444 21 6 -0.001600439 0.000008992 0.000608130 22 1 -0.000134623 -0.000018128 -0.000072245 23 1 -0.000021730 0.000004334 0.000089646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668583 RMS 0.000915391 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003672293 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 6.18378 # 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 8 0 1.793286 -1.166015 -0.211047 2 6 0 0.947662 0.673119 -1.219351 3 1 0 0.460646 1.451152 -1.765423 4 6 0 0.947269 -0.671458 -1.220405 5 1 0 0.459753 -1.448350 -1.767656 6 8 0 1.793926 1.165604 -0.209188 7 6 0 2.421565 -0.000861 0.397910 8 1 0 2.193324 -0.001650 1.470637 9 1 0 3.486770 -0.000943 0.129965 10 6 0 -2.087941 -0.729846 -0.665075 11 1 0 -2.586091 -1.221450 -1.497033 12 6 0 -1.491574 -1.420087 0.319300 13 1 0 -1.464464 -2.508897 0.323892 14 6 0 -2.087218 0.731823 -0.664117 15 1 0 -2.584751 1.225012 -1.495507 16 6 0 -1.490306 1.420176 0.321248 17 1 0 -1.462106 2.508952 0.327281 18 6 0 -0.817675 -0.772372 1.491821 19 1 0 0.230253 -1.144818 1.534445 20 1 0 -1.303252 -1.138161 2.420707 21 6 0 -0.817305 0.770244 1.493062 22 1 0 0.230776 1.142099 1.536865 23 1 0 -1.303229 1.134779 2.422265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261453 0.000000 3 H 3.322887 1.068042 0.000000 4 C 1.406817 1.344577 2.244843 0.000000 5 H 2.069070 2.244843 2.899503 1.068043 0.000000 6 O 2.331620 1.406817 2.069067 2.261456 3.322889 7 C 1.457102 2.289578 3.260912 2.289583 3.260920 8 H 2.084188 3.040234 3.947770 3.040231 3.947752 9 H 2.083643 2.953316 3.854672 2.953329 3.854708 10 C 3.931960 3.389752 3.530271 3.086147 2.867522 11 H 4.564623 4.019193 4.061705 3.586593 3.066250 12 C 3.337084 3.563542 4.049845 2.979781 2.857247 13 H 3.564046 4.280791 4.873732 3.402571 3.033471 14 C 4.343429 3.085811 2.867389 3.389213 3.529591 15 H 5.151121 3.585916 3.065687 4.018388 4.060780 16 C 4.213514 2.979133 2.856811 3.562780 4.049036 17 H 4.938902 3.401373 3.032379 4.279652 4.872631 18 C 3.141947 3.543489 4.145817 3.237496 3.565523 19 H 2.343131 3.376828 4.204910 2.885720 3.323954 20 H 4.063921 4.647298 5.228725 4.305851 4.554864 21 C 3.669915 3.237550 3.565742 3.543322 4.145518 22 H 3.289989 2.886277 3.324674 3.377112 4.205081 23 H 4.670803 4.305928 4.555006 4.647180 5.228394 6 7 8 9 10 6 O 0.000000 7 C 1.457099 0.000000 8 H 2.084181 1.096740 0.000000 9 H 2.083645 1.098388 1.862902 0.000000 10 C 4.343898 4.690096 4.839501 5.678097 0.000000 11 H 5.151808 5.491563 5.756544 6.404405 1.087191 12 C 4.214215 4.163297 4.112909 5.180128 1.342043 13 H 4.939963 4.625683 4.580472 5.553571 2.128803 14 C 3.931718 4.689760 4.839236 5.677751 1.461669 15 H 4.564094 5.490991 5.756102 6.403787 2.181262 16 C 3.336517 4.162686 4.112398 5.179522 2.439794 17 H 3.562881 4.624613 4.579580 5.552465 3.444742 18 C 3.670101 3.504932 3.108147 4.580174 2.503514 19 H 3.289890 2.720698 2.272565 3.726381 3.222439 20 H 4.670780 4.388556 3.797412 5.430016 3.210063 21 C 3.142052 3.504888 3.108089 4.580156 2.919304 22 H 2.343649 2.720870 2.272476 3.726582 3.705288 23 H 4.064217 4.388825 3.797757 5.430341 3.691106 11 12 13 14 15 11 H 0.000000 12 C 2.129904 0.000000 13 H 2.496264 1.089157 0.000000 14 C 2.181261 2.439799 3.444743 0.000000 15 H 2.446463 3.388968 4.302014 1.087190 0.000000 16 C 3.388966 2.840264 3.929159 1.342043 2.129906 17 H 4.302019 3.929157 5.017850 2.128807 2.496275 18 C 3.501745 1.499493 2.190413 2.919318 4.004526 19 H 4.138542 2.125333 2.489621 3.704880 4.766650 20 H 4.123264 2.128582 2.510286 3.691556 4.750111 21 C 4.004512 2.574860 3.540979 2.503513 3.501746 22 H 4.767142 3.318697 4.204154 3.222692 4.138761 23 H 4.749574 3.314405 4.207795 3.209793 4.123030 16 17 18 19 20 16 C 0.000000 17 H 1.089157 0.000000 18 C 2.574868 3.540979 0.000000 19 H 3.318338 4.203732 1.112963 0.000000 20 H 3.314786 4.208218 1.110142 1.771198 0.000000 21 C 1.499496 2.190415 1.542617 2.183244 2.176851 22 H 2.125364 2.489423 2.183227 2.286919 2.886868 23 H 2.128549 2.510488 2.176859 2.887275 2.272941 21 22 23 21 C 0.000000 22 H 1.112955 0.000000 23 H 1.110147 1.771203 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): 1.7637919 0.9307432 0.8921674 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 372.1648852562 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543557532528E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=9.43D-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 8 0.002474413 -0.000004248 -0.001041310 2 6 0.002099684 -0.000001182 -0.000961560 3 1 0.000180559 -0.000000549 -0.000086355 4 6 0.002099674 0.000001183 -0.000961345 5 1 0.000180659 0.000000542 -0.000086395 6 8 0.002476269 0.000004393 -0.001043369 7 6 0.001074881 -0.000000350 0.000014040 8 1 -0.000024955 0.000000101 -0.000039074 9 1 0.000102722 -0.000000184 0.000120049 10 6 -0.001113452 -0.000012560 0.000358016 11 1 -0.000072547 0.000000937 0.000017339 12 6 -0.002234448 -0.000018468 0.000976114 13 1 -0.000280675 0.000012559 0.000135946 14 6 -0.001114802 0.000012546 0.000359130 15 1 -0.000072787 -0.000000921 0.000017507 16 6 -0.002236822 0.000018615 0.000977679 17 1 -0.000281091 -0.000012578 0.000136151 18 6 -0.001467651 -0.000007105 0.000530012 19 1 -0.000124107 0.000015044 -0.000050013 20 1 -0.000036700 -0.000003744 0.000073327 21 6 -0.001468041 0.000007230 0.000530680 22 1 -0.000124132 -0.000014831 -0.000050061 23 1 -0.000036650 0.000003571 0.000073492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476269 RMS 0.000817648 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003413432 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 6.44143 # 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 8 0 1.804198 -1.166061 -0.215603 2 6 0 0.959716 0.673104 -1.224698 3 1 0 0.472786 1.451075 -1.770955 4 6 0 0.959323 -0.671444 -1.225751 5 1 0 0.471900 -1.448274 -1.773191 6 8 0 1.804845 1.165651 -0.213752 7 6 0 2.427979 -0.000863 0.397912 8 1 0 2.191696 -0.001644 1.468951 9 1 0 3.495099 -0.000956 0.137884 10 6 0 -2.094784 -0.729860 -0.662959 11 1 0 -2.591680 -1.221414 -1.495719 12 6 0 -1.504249 -1.420170 0.324754 13 1 0 -1.482991 -2.509077 0.332742 14 6 0 -2.094068 0.731838 -0.661996 15 1 0 -2.590355 1.224976 -1.494182 16 6 0 -1.502993 1.420261 0.326712 17 1 0 -1.480659 2.509135 0.336146 18 6 0 -0.826280 -0.772371 1.494817 19 1 0 0.222318 -1.143975 1.531371 20 1 0 -1.306638 -1.138567 2.426120 21 6 0 -0.825913 0.770243 1.496062 22 1 0 0.222839 1.141270 1.533789 23 1 0 -1.306615 1.135173 2.427691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261405 0.000000 3 H 3.322827 1.068053 0.000000 4 C 1.406719 1.344548 2.244783 0.000000 5 H 2.068995 2.244784 2.899350 1.068053 0.000000 6 O 2.331713 1.406719 2.068992 2.261408 3.322830 7 C 1.457117 2.289736 3.261117 2.289740 3.261124 8 H 2.084166 3.037895 3.944875 3.037893 3.944860 9 H 2.083643 2.956206 3.858294 2.956216 3.858325 10 C 3.948729 3.407907 3.546344 3.106077 2.887316 11 H 4.578810 4.034237 4.075403 3.603466 3.084473 12 C 3.361901 3.585209 4.067520 3.005635 2.882243 13 H 3.593047 4.303338 4.892179 3.430844 3.062981 14 C 4.358643 3.105750 2.887185 3.407377 3.545678 15 H 5.163712 3.602803 3.083919 4.033444 4.074496 16 C 4.233283 3.005005 2.881815 3.584462 4.066729 17 H 4.960018 3.429676 3.061914 4.302222 4.891101 18 C 3.162268 3.560189 4.158913 3.255772 3.580780 19 H 2.356852 3.382521 4.207419 2.892781 3.327915 20 H 4.081269 4.663366 5.242903 4.323071 4.570922 21 C 3.687351 3.255832 3.580999 3.560027 4.158623 22 H 3.299219 2.893340 3.328631 3.382809 4.207598 23 H 4.686132 4.323159 4.571071 4.663257 5.242586 6 7 8 9 10 6 O 0.000000 7 C 1.457115 0.000000 8 H 2.084160 1.096794 0.000000 9 H 2.083645 1.098344 1.862955 0.000000 10 C 4.359112 4.702369 4.842442 5.693807 0.000000 11 H 5.164393 5.502051 5.758280 6.419272 1.087207 12 C 4.233977 4.181172 4.120850 5.200247 1.341953 13 H 4.961064 4.646620 4.591461 5.577636 2.128691 14 C 3.948499 4.702039 4.842180 5.693469 1.461699 15 H 4.578297 5.501488 5.757843 6.418668 2.181263 16 C 3.361357 4.180575 4.120346 5.199658 2.439813 17 H 3.591918 4.645574 4.590583 5.576561 3.444771 18 C 3.687541 3.519748 3.114942 4.594634 2.503379 19 H 3.299124 2.730637 2.277557 3.736227 3.218002 20 H 4.686115 4.399474 3.800935 5.439381 3.214129 21 C 3.162388 3.519709 3.114885 4.594621 2.919198 22 H 2.357380 2.730811 2.277466 3.736431 3.701109 23 H 4.081585 4.399747 3.801277 5.439711 3.694817 11 12 13 14 15 11 H 0.000000 12 C 2.129820 0.000000 13 H 2.496105 1.089144 0.000000 14 C 2.181262 2.439816 3.444772 0.000000 15 H 2.446391 3.388946 4.301983 1.087207 0.000000 16 C 3.388943 2.840432 3.929393 1.341953 2.129823 17 H 4.301987 3.929392 5.018213 2.128695 2.496114 18 C 3.501654 1.499444 2.190396 2.919208 4.004432 19 H 4.133746 2.124439 2.491645 3.700700 4.762040 20 H 4.127834 2.129340 2.508312 3.695257 4.754264 21 C 4.004421 2.574881 3.541046 2.503379 3.501656 22 H 4.762532 3.317465 4.204451 3.218255 4.133966 23 H 4.753739 3.315294 4.207193 3.213865 4.127607 16 17 18 19 20 16 C 0.000000 17 H 1.089144 0.000000 18 C 2.574888 3.541047 0.000000 19 H 3.317108 4.204034 1.113096 0.000000 20 H 3.315670 4.207612 1.110031 1.771528 0.000000 21 C 1.499447 2.190397 1.542615 2.182720 2.177076 22 H 2.124469 2.491447 2.182703 2.285246 2.886730 23 H 2.129308 2.508510 2.177085 2.887133 2.273740 21 22 23 21 C 0.000000 22 H 1.113088 0.000000 23 H 1.110036 1.771532 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): 1.7614734 0.9221584 0.8848343 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 371.6187057062 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548334412570E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 8 0.002278867 -0.000004659 -0.000930265 2 6 0.001835962 -0.000000645 -0.000783337 3 1 0.000157173 -0.000000409 -0.000069964 4 6 0.001835909 0.000000545 -0.000783100 5 1 0.000157233 0.000000393 -0.000069975 6 8 0.002280377 0.000004764 -0.000931977 7 6 0.001021047 -0.000000285 -0.000011033 8 1 -0.000014133 0.000000090 -0.000038696 9 1 0.000093780 -0.000000154 0.000102995 10 6 -0.001103603 -0.000008273 0.000351646 11 1 -0.000078179 0.000000731 0.000020667 12 6 -0.001917533 -0.000011781 0.000797082 13 1 -0.000230075 0.000009706 0.000106690 14 6 -0.001104711 0.000008324 0.000352540 15 1 -0.000078369 -0.000000713 0.000020799 16 6 -0.001919522 0.000011921 0.000798390 17 1 -0.000230418 -0.000009724 0.000106865 18 6 -0.001332448 -0.000005507 0.000453655 19 1 -0.000112983 0.000012079 -0.000033303 20 1 -0.000046216 -0.000003015 0.000059617 21 6 -0.001332923 0.000005637 0.000454268 22 1 -0.000113023 -0.000011893 -0.000033317 23 1 -0.000046209 0.000002868 0.000059753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280377 RMS 0.000729159 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176799 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.69908 # 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 8 0 1.815496 -1.166112 -0.220165 2 6 0 0.971603 0.673092 -1.229583 3 1 0 0.484686 1.451006 -1.775955 4 6 0 0.971208 -0.671433 -1.230634 5 1 0 0.483803 -1.448207 -1.778191 6 8 0 1.816150 1.165703 -0.218322 7 6 0 2.434860 -0.000865 0.397747 8 1 0 2.190764 -0.001638 1.467087 9 1 0 3.503779 -0.000968 0.145427 10 6 0 -2.102384 -0.729871 -0.660612 11 1 0 -2.598357 -1.221380 -1.493969 12 6 0 -1.516528 -1.420227 0.329747 13 1 0 -1.500119 -2.509181 0.340530 14 6 0 -2.101676 0.731849 -0.659644 15 1 0 -2.597045 1.224944 -1.492422 16 6 0 -1.515285 1.420319 0.331713 17 1 0 -1.497812 2.509241 0.343948 18 6 0 -0.835050 -0.772372 1.497683 19 1 0 0.214109 -1.143189 1.529044 20 1 0 -1.310961 -1.138916 2.431022 21 6 0 -0.834687 0.770245 1.498932 22 1 0 0.214627 1.140498 1.531463 23 1 0 -1.310939 1.135511 2.432604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261361 0.000000 3 H 3.322777 1.068063 0.000000 4 C 1.406619 1.344525 2.244733 0.000000 5 H 2.068919 2.244733 2.899214 1.068064 0.000000 6 O 2.331816 1.406618 2.068916 2.261364 3.322779 7 C 1.457130 2.289879 3.261301 2.289883 3.261308 8 H 2.084141 3.035399 3.941852 3.035397 3.941840 9 H 2.083631 2.959211 3.861976 2.959220 3.862002 10 C 3.966622 3.426577 3.562744 3.126549 2.907465 11 H 4.594315 4.050128 4.089782 3.621268 3.103537 12 C 3.386645 3.606147 4.084461 3.030564 2.906116 13 H 3.620983 4.324527 4.909383 3.457360 3.090404 14 C 4.374887 3.126231 2.907336 3.426054 3.562091 15 H 5.177481 3.620618 3.102992 4.049347 4.088891 16 C 4.253034 3.029951 2.905700 3.605413 4.083686 17 H 4.980407 3.456220 3.089361 4.323431 4.908326 18 C 3.182990 3.576498 4.171548 3.273602 3.595479 19 H 2.371646 3.388613 4.210235 2.900272 3.332203 20 H 4.099301 4.679049 5.256491 4.339880 4.586318 21 C 3.705164 3.273670 3.595700 3.576342 4.171268 22 H 3.309296 2.900838 3.332921 3.388907 4.210423 23 H 4.702047 4.339982 4.586477 4.678948 5.256186 6 7 8 9 10 6 O 0.000000 7 C 1.457128 0.000000 8 H 2.084136 1.096846 0.000000 9 H 2.083633 1.098296 1.863007 0.000000 10 C 4.375355 4.715735 4.846498 5.710522 0.000000 11 H 5.178158 5.513757 5.761189 6.435300 1.087223 12 C 4.253723 4.199128 4.129158 5.220322 1.341876 13 H 4.981439 4.666796 4.602121 5.600732 2.128604 14 C 3.966403 4.715411 4.846238 5.710191 1.461721 15 H 4.593815 5.513204 5.760756 6.434708 2.181261 16 C 3.386124 4.198544 4.128660 5.219748 2.439818 17 H 3.619889 4.665772 4.601255 5.599686 3.444778 18 C 3.705357 3.535165 3.122581 4.609674 2.503234 19 H 3.309200 2.741619 2.283449 3.747132 3.214275 20 H 4.702033 4.411410 3.805870 5.449825 3.217432 21 C 3.183125 3.535131 3.122526 4.609667 2.919081 22 H 2.372185 2.741798 2.283361 3.747341 3.697569 23 H 4.099635 4.411688 3.806212 5.450163 3.697840 11 12 13 14 15 11 H 0.000000 12 C 2.129750 0.000000 13 H 2.495986 1.089131 0.000000 14 C 2.181260 2.439821 3.444778 0.000000 15 H 2.446326 3.388916 4.301936 1.087223 0.000000 16 C 3.388913 2.840547 3.929539 1.341876 2.129752 17 H 4.301938 3.929539 5.018424 2.128607 2.495994 18 C 3.501548 1.499400 2.190394 2.919089 4.004326 19 H 4.129732 2.123715 2.493407 3.697158 4.758140 20 H 4.131555 2.129965 2.506704 3.698271 4.757653 21 C 4.004317 2.574892 3.541092 2.503234 3.501550 22 H 4.758633 3.316374 4.204621 3.214530 4.129953 23 H 4.757137 3.316032 4.206702 3.217173 4.131331 16 17 18 19 20 16 C 0.000000 17 H 1.089131 0.000000 18 C 2.574898 3.541093 0.000000 19 H 3.316018 4.204208 1.113203 0.000000 20 H 3.316403 4.207118 1.109941 1.771840 0.000000 21 C 1.499403 2.190395 1.542618 2.182225 2.177275 22 H 2.123746 2.493210 2.182209 2.283688 2.886582 23 H 2.129933 2.506898 2.177284 2.886981 2.274428 21 22 23 21 C 0.000000 22 H 1.113196 0.000000 23 H 1.109945 1.771844 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): 1.7595216 0.9135543 0.8773750 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 371.0715288006 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552566973986E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=2.32D-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= 11 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 8 0.002083714 -0.000004217 -0.000818291 2 6 0.001602406 -0.000000238 -0.000629953 3 1 0.000136246 -0.000000288 -0.000055625 4 6 0.001602314 0.000000058 -0.000629697 5 1 0.000136280 0.000000263 -0.000055617 6 8 0.002084944 0.000004278 -0.000819730 7 6 0.000971191 -0.000000227 -0.000033813 8 1 -0.000003038 0.000000079 -0.000037181 9 1 0.000086085 -0.000000128 0.000085882 10 6 -0.001082984 -0.000004847 0.000338843 11 1 -0.000082093 0.000000561 0.000022923 12 6 -0.001645231 -0.000007978 0.000645419 13 1 -0.000188089 0.000006970 0.000082742 14 6 -0.001083865 0.000004952 0.000339541 15 1 -0.000082238 -0.000000541 0.000023024 16 6 -0.001646889 0.000008116 0.000646508 17 1 -0.000188367 -0.000006981 0.000082888 18 6 -0.001197164 -0.000004167 0.000379281 19 1 -0.000101693 0.000009525 -0.000021533 20 1 -0.000051016 -0.000002351 0.000047963 21 6 -0.001197713 0.000004297 0.000379863 22 1 -0.000101745 -0.000009359 -0.000021512 23 1 -0.000051052 0.000002224 0.000048075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084944 RMS 0.000649202 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979387 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.95674 # 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 8 0 1.827120 -1.166164 -0.224664 2 6 0 0.983305 0.673083 -1.233983 3 1 0 0.496304 1.450944 -1.780375 4 6 0 0.982910 -0.671425 -1.235032 5 1 0 0.495425 -1.448148 -1.782611 6 8 0 1.827780 1.165754 -0.222829 7 6 0 2.442253 -0.000866 0.397393 8 1 0 2.190748 -0.001632 1.465064 9 1 0 3.512824 -0.000979 0.152395 10 6 0 -2.110748 -0.729878 -0.658057 11 1 0 -2.606157 -1.221350 -1.491792 12 6 0 -1.528439 -1.420268 0.334280 13 1 0 -1.515945 -2.509238 0.347305 14 6 0 -2.110046 0.731857 -0.657084 15 1 0 -2.604857 1.224916 -1.490236 16 6 0 -1.527208 1.420360 0.336253 17 1 0 -1.513661 2.509299 0.350737 18 6 0 -0.843899 -0.772374 1.500353 19 1 0 0.205728 -1.142464 1.527288 20 1 0 -1.316025 -1.139211 2.435415 21 6 0 -0.843541 0.770248 1.501607 22 1 0 0.206241 1.139788 1.529711 23 1 0 -1.316009 1.135793 2.437007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261322 0.000000 3 H 3.322734 1.068074 0.000000 4 C 1.406520 1.344508 2.244690 0.000000 5 H 2.068846 2.244691 2.899093 1.068075 0.000000 6 O 2.331919 1.406519 2.068843 2.261324 3.322736 7 C 1.457142 2.290006 3.261464 2.290009 3.261469 8 H 2.084116 3.032823 3.938781 3.032822 3.938771 9 H 2.083609 2.962240 3.865627 2.962248 3.865649 10 C 3.985596 3.445745 3.579429 3.147545 2.927912 11 H 4.611139 4.066888 4.104840 3.640020 3.123431 12 C 3.411270 3.626352 4.100636 3.054567 2.928827 13 H 3.647887 4.344409 4.925365 3.482187 3.115777 14 C 4.392123 3.147235 2.927786 3.445229 3.578786 15 H 5.192432 3.639381 3.122895 4.066117 4.103962 16 C 4.272733 3.053972 2.928422 3.625630 4.099874 17 H 5.000093 3.481073 3.114757 4.343332 4.924326 18 C 3.203919 3.592299 4.183595 3.290859 3.609475 19 H 2.387218 3.394916 4.213174 2.907972 3.336584 20 H 4.117779 4.694231 5.269376 4.356157 4.600927 21 C 3.723188 3.290936 3.609701 3.592149 4.183323 22 H 3.320014 2.908547 3.337308 3.395218 4.213373 23 H 4.718342 4.356273 4.601099 4.694138 5.269081 6 7 8 9 10 6 O 0.000000 7 C 1.457140 0.000000 8 H 2.084111 1.096893 0.000000 9 H 2.083610 1.098247 1.863057 0.000000 10 C 4.392591 4.730249 4.851892 5.728236 0.000000 11 H 5.193105 5.526757 5.765502 6.452486 1.087239 12 C 4.273417 4.217236 4.138062 5.240400 1.341810 13 H 5.001112 4.686338 4.612705 5.622977 2.128536 14 C 3.985388 4.729929 4.851634 5.727911 1.461736 15 H 4.610650 5.526211 5.765072 6.451905 2.181258 16 C 3.410769 4.216662 4.137569 5.239841 2.439815 17 H 3.646824 4.685335 4.611849 5.621956 3.444771 18 C 3.723381 3.551132 3.131194 4.625265 2.503088 19 H 3.319915 2.753534 2.290344 3.759016 3.211234 20 H 4.718330 4.424252 3.812234 5.461275 3.220048 21 C 3.204069 3.551104 3.131141 4.625265 2.918962 22 H 2.387773 2.753721 2.290260 3.759234 3.694648 23 H 4.118135 4.424539 3.812579 5.461623 3.700238 11 12 13 14 15 11 H 0.000000 12 C 2.129691 0.000000 13 H 2.495896 1.089119 0.000000 14 C 2.181257 2.439818 3.444771 0.000000 15 H 2.446267 3.388884 4.301882 1.087239 0.000000 16 C 3.388881 2.840629 3.929629 1.341810 2.129692 17 H 4.301884 3.929629 5.018538 2.128539 2.495902 18 C 3.501438 1.499363 2.190402 2.918968 4.004219 19 H 4.126471 2.123153 2.494913 3.694235 4.754927 20 H 4.134506 2.130465 2.505423 3.700664 4.760349 21 C 4.004212 2.574897 3.541125 2.503089 3.501440 22 H 4.755422 3.315427 4.204687 3.211490 4.126694 23 H 4.759839 3.316630 4.206314 3.219792 4.134285 16 17 18 19 20 16 C 0.000000 17 H 1.089120 0.000000 18 C 2.574902 3.541127 0.000000 19 H 3.315071 4.204277 1.113287 0.000000 20 H 3.316999 4.206729 1.109870 1.772128 0.000000 21 C 1.499365 2.190402 1.542622 2.181763 2.177446 22 H 2.123184 2.494715 2.181747 2.282253 2.886421 23 H 2.130434 2.505615 2.177455 2.886819 2.275005 21 22 23 21 C 0.000000 22 H 1.113280 0.000000 23 H 1.109875 1.772130 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): 1.7579557 0.9049571 0.8698107 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 370.5250923080 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556315761686E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=5.83D-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 8 0.001892705 -0.000003387 -0.000708838 2 6 0.001395638 0.000000071 -0.000498051 3 1 0.000117596 -0.000000190 -0.000043146 4 6 0.001395523 -0.000000317 -0.000497788 5 1 0.000117613 0.000000160 -0.000043126 6 8 0.001893712 0.000003403 -0.000710066 7 6 0.000924812 -0.000000177 -0.000054188 8 1 0.000007832 0.000000069 -0.000034636 9 1 0.000079670 -0.000000104 0.000069179 10 6 -0.001052101 -0.000002316 0.000321041 11 1 -0.000084306 0.000000426 0.000024258 12 6 -0.001413889 -0.000005873 0.000518470 13 1 -0.000153908 0.000004662 0.000063518 14 6 -0.001052786 0.000002459 0.000321580 15 1 -0.000084412 -0.000000405 0.000024332 16 6 -0.001415245 0.000006017 0.000519364 17 1 -0.000154128 -0.000004670 0.000063639 18 6 -0.001064329 -0.000003119 0.000307862 19 1 -0.000090583 0.000007399 -0.000014058 20 1 -0.000051874 -0.000001777 0.000038064 21 6 -0.001064950 0.000003255 0.000308430 22 1 -0.000090643 -0.000007248 -0.000014001 23 1 -0.000051949 0.000001662 0.000038159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893712 RMS 0.000577146 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807629 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.21440 # 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 8 0 1.839008 -1.166212 -0.229033 2 6 0 0.994803 0.673075 -1.237869 3 1 0 0.507600 1.450890 -1.784169 4 6 0 0.994407 -0.671419 -1.238916 5 1 0 0.506722 -1.448098 -1.786402 6 8 0 1.839675 1.165803 -0.227206 7 6 0 2.450207 -0.000868 0.396826 8 1 0 2.191870 -0.001627 1.462907 9 1 0 3.522252 -0.000990 0.158590 10 6 0 -2.119868 -0.729883 -0.655325 11 1 0 -2.615095 -1.221323 -1.489207 12 6 0 -1.540025 -1.420298 0.338361 13 1 0 -1.530614 -2.509266 0.353143 14 6 0 -2.119171 0.731863 -0.654347 15 1 0 -2.613804 1.224891 -1.487644 16 6 0 -1.538805 1.420391 0.340342 17 1 0 -1.528350 2.509330 0.356586 18 6 0 -0.852736 -0.772377 1.502760 19 1 0 0.197282 -1.141801 1.525886 20 1 0 -1.321604 -1.139453 2.439304 21 6 0 -0.852384 0.770252 1.504018 22 1 0 0.197788 1.139141 1.528317 23 1 0 -1.321598 1.136024 2.440905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261285 0.000000 3 H 3.322697 1.068085 0.000000 4 C 1.406426 1.344495 2.244656 0.000000 5 H 2.068778 2.244657 2.898989 1.068086 0.000000 6 O 2.332016 1.406425 2.068775 2.261287 3.322700 7 C 1.457152 2.290115 3.261604 2.290119 3.261609 8 H 2.084090 3.030245 3.935743 3.030245 3.935735 9 H 2.083580 2.965209 3.869159 2.965215 3.869178 10 C 4.005597 3.465375 3.596339 3.169023 2.948584 11 H 4.629266 4.084517 4.120553 3.659719 3.144121 12 C 3.435747 3.645828 4.116020 3.077656 2.950350 13 H 3.673837 4.363066 4.940168 3.505433 3.139183 14 C 4.410302 3.168720 2.948462 3.464865 3.595705 15 H 5.208552 3.659089 3.143592 4.083754 4.119686 16 C 4.292356 3.077076 2.949957 3.645118 4.115270 17 H 5.019129 3.504343 3.138187 4.362005 4.939144 18 C 3.224857 3.607462 4.194918 3.307403 3.622611 19 H 2.403248 3.401199 4.216018 2.915612 3.340782 20 H 4.136449 4.708779 5.281438 4.371757 4.614610 21 C 3.741250 3.307490 3.622844 3.607317 4.194652 22 H 3.331146 2.916202 3.341517 3.401515 4.216231 23 H 4.734795 4.371889 4.614797 4.708694 5.281151 6 7 8 9 10 6 O 0.000000 7 C 1.457150 0.000000 8 H 2.084086 1.096935 0.000000 9 H 2.083581 1.098198 1.863105 0.000000 10 C 4.410770 4.745953 4.858842 5.746935 0.000000 11 H 5.209222 5.541111 5.771442 6.470818 1.087255 12 C 4.293035 4.235581 4.147803 5.260552 1.341754 13 H 5.020138 4.705412 4.623496 5.644534 2.128481 14 C 4.005398 4.745637 4.858585 5.746616 1.461746 15 H 4.628787 5.540570 5.771014 6.470244 2.181254 16 C 3.435265 4.235018 4.147315 5.260005 2.439808 17 H 3.672801 4.704426 4.622649 5.643535 3.444757 18 C 3.741444 3.567597 3.140903 4.641374 2.502950 19 H 3.331039 2.766256 2.298335 3.771787 3.208823 20 H 4.734782 4.437865 3.820013 5.473636 3.222064 21 C 3.225024 3.567577 3.140854 4.641382 2.918849 22 H 2.403822 2.766456 2.298258 3.772016 3.692299 23 H 4.136828 4.438163 3.820364 5.473997 3.702091 11 12 13 14 15 11 H 0.000000 12 C 2.129641 0.000000 13 H 2.495826 1.089110 0.000000 14 C 2.181254 2.439811 3.444758 0.000000 15 H 2.446216 3.388853 4.301829 1.087254 0.000000 16 C 3.388850 2.840690 3.929687 1.341754 2.129642 17 H 4.301830 3.929687 5.018598 2.128484 2.495832 18 C 3.501332 1.499331 2.190416 2.918854 4.004117 19 H 4.123903 2.122737 2.496180 3.691882 4.752347 20 H 4.136788 2.130854 2.504424 3.702515 4.762439 21 C 4.004113 2.574901 3.541151 2.502952 3.501335 22 H 4.752847 3.314621 4.204674 3.209081 4.124127 23 H 4.761932 3.317104 4.206017 3.221809 4.136568 16 17 18 19 20 16 C 0.000000 17 H 1.089110 0.000000 18 C 2.574905 3.541153 0.000000 19 H 3.314263 4.204262 1.113350 0.000000 20 H 3.317472 4.206432 1.109818 1.772386 0.000000 21 C 1.499333 2.190417 1.542629 2.181335 2.177590 22 H 2.122767 2.495982 2.181319 2.280943 2.886250 23 H 2.130823 2.504616 2.177599 2.886648 2.275477 21 22 23 21 C 0.000000 22 H 1.113342 0.000000 23 H 1.109823 1.772388 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): 1.7567974 0.8963925 0.8621633 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 369.9812563311 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559635219305E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.34D-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 8 0.001709129 -0.000002489 -0.000604721 2 6 0.001212606 0.000000313 -0.000384678 3 1 0.000101027 -0.000000121 -0.000032324 4 6 0.001212484 -0.000000611 -0.000384417 5 1 0.000101030 0.000000085 -0.000032295 6 8 0.001709960 0.000002466 -0.000605784 7 6 0.000881310 -0.000000134 -0.000071986 8 1 0.000018036 0.000000060 -0.000031255 9 1 0.000074449 -0.000000084 0.000053319 10 6 -0.001012308 -0.000000633 0.000299742 11 1 -0.000084945 0.000000330 0.000024848 12 6 -0.001219105 -0.000004645 0.000413271 13 1 -0.000126548 0.000002916 0.000048364 14 6 -0.001012815 0.000000806 0.000300137 15 1 -0.000085017 -0.000000309 0.000024900 16 6 -0.001220189 0.000004793 0.000413995 17 1 -0.000126718 -0.000002917 0.000048461 18 6 -0.000936230 -0.000002364 0.000240298 19 1 -0.000079903 0.000005693 -0.000010130 20 1 -0.000049627 -0.000001286 0.000029674 21 6 -0.000936917 0.000002498 0.000240868 22 1 -0.000079970 -0.000005548 -0.000010040 23 1 -0.000049739 0.000001180 0.000029754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709960 RMS 0.000512429 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625798 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.47206 # 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 8 0 1.851104 -1.166256 -0.233211 2 6 0 1.006070 0.673068 -1.241208 3 1 0 0.518526 1.450844 -1.787283 4 6 0 1.005672 -0.671416 -1.242252 5 1 0 0.517648 -1.448056 -1.789513 6 8 0 1.851776 1.165847 -0.231390 7 6 0 2.458769 -0.000869 0.396024 8 1 0 2.194335 -0.001621 1.460645 9 1 0 3.532090 -0.000999 0.163827 10 6 0 -2.129726 -0.729885 -0.652447 11 1 0 -2.625169 -1.221299 -1.486237 12 6 0 -1.551338 -1.420322 0.342006 13 1 0 -1.544300 -2.509281 0.358133 14 6 0 -2.129033 0.731867 -0.651467 15 1 0 -2.623885 1.224870 -1.484669 16 6 0 -1.550128 1.420417 0.343993 17 1 0 -1.542053 2.509346 0.361586 18 6 0 -0.861469 -0.772379 1.504831 19 1 0 0.188878 -1.141198 1.524597 20 1 0 -1.327449 -1.139649 2.442695 21 6 0 -0.861123 0.770256 1.506095 22 1 0 0.189375 1.138555 1.527040 23 1 0 -1.327458 1.136206 2.444304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261251 0.000000 3 H 3.322667 1.068097 0.000000 4 C 1.406337 1.344485 2.244628 0.000000 5 H 2.068717 2.244629 2.898901 1.068097 0.000000 6 O 2.332103 1.406336 2.068715 2.261253 3.322669 7 C 1.457162 2.290209 3.261724 2.290212 3.261728 8 H 2.084065 3.027737 3.932814 3.027738 3.932808 9 H 2.083549 2.968041 3.872498 2.968046 3.872514 10 C 4.026559 3.485417 3.613401 3.190926 2.969390 11 H 4.648669 4.102994 4.136882 3.680341 3.165548 12 C 3.460063 3.664585 4.130593 3.099845 2.970665 13 H 3.698942 4.380596 4.953852 3.527228 3.160730 14 C 4.429367 3.190630 2.969272 3.484911 3.612774 15 H 5.225816 3.679718 3.165025 4.102237 4.136024 16 C 4.311892 3.099280 2.970285 3.663885 4.129852 17 H 5.037593 3.526159 3.159755 4.379549 4.952840 18 C 3.245609 3.621843 4.205368 3.323082 3.634722 19 H 2.419402 3.407205 4.218518 2.922892 3.344484 20 H 4.155042 4.722541 5.292541 4.386517 4.627211 21 C 3.759180 3.323181 3.634965 3.621706 4.205110 22 H 3.342450 2.923503 3.345236 3.407538 4.218749 23 H 4.751176 4.386668 4.627417 4.722467 5.292262 6 7 8 9 10 6 O 0.000000 7 C 1.457160 0.000000 8 H 2.084061 1.096970 0.000000 9 H 2.083550 1.098149 1.863149 0.000000 10 C 4.429835 4.762882 4.867548 5.766605 0.000000 11 H 5.226485 5.556868 5.779217 6.490275 1.087271 12 C 4.312567 4.254260 4.158622 5.280858 1.341705 13 H 5.038594 4.724207 4.634791 5.665595 2.128437 14 C 4.026368 4.762569 4.867292 5.766290 1.461752 15 H 4.648196 5.556331 5.778789 6.489708 2.181250 16 C 3.459598 4.253706 4.158137 5.280323 2.439800 17 H 3.697930 4.723235 4.633949 5.664615 3.444741 18 C 3.759372 3.584503 3.151818 4.657969 2.502824 19 H 3.342331 2.779646 2.307506 3.785342 3.206965 20 H 4.751159 4.452093 3.829164 5.486792 3.223578 21 C 3.245793 3.584491 3.151775 4.657986 2.918746 22 H 2.420000 2.779862 2.307439 3.785588 3.690455 23 H 4.155448 4.452405 3.829525 5.487168 3.703484 11 12 13 14 15 11 H 0.000000 12 C 2.129600 0.000000 13 H 2.495771 1.089101 0.000000 14 C 2.181250 2.439802 3.444741 0.000000 15 H 2.446170 3.388825 4.301779 1.087270 0.000000 16 C 3.388823 2.840739 3.929727 1.341705 2.129601 17 H 4.301779 3.929727 5.018629 2.128439 2.495776 18 C 3.501236 1.499303 2.190434 2.918749 4.004026 19 H 4.121941 2.122448 2.497238 3.690032 4.750326 20 H 4.138508 2.131149 2.503660 3.703909 4.764020 21 C 4.004023 2.574904 3.541173 2.502826 3.501239 22 H 4.750832 3.313946 4.204602 3.207226 4.122168 23 H 4.763511 3.317471 4.205794 3.223323 4.138286 16 17 18 19 20 16 C 0.000000 17 H 1.089102 0.000000 18 C 2.574907 3.541176 0.000000 19 H 3.313584 4.204187 1.113394 0.000000 20 H 3.317841 4.206214 1.109781 1.772613 0.000000 21 C 1.499305 2.190434 1.542636 2.180941 2.177709 22 H 2.122479 2.497037 2.180925 2.279754 2.886068 23 H 2.131118 2.503853 2.177718 2.886470 2.275856 21 22 23 21 C 0.000000 22 H 1.113386 0.000000 23 H 1.109786 1.772614 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): 1.7560714 0.8878861 0.8544546 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 369.4419912947 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562574420329E-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=1.20D-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 8 0.001535677 -0.000001715 -0.000508066 2 6 0.001050608 0.000000500 -0.000287268 3 1 0.000086330 -0.000000081 -0.000022949 4 6 0.001050487 -0.000000837 -0.000287014 5 1 0.000086327 0.000000042 -0.000022917 6 8 0.001536373 0.000001661 -0.000509003 7 6 0.000840013 -0.000000098 -0.000087020 8 1 0.000027219 0.000000051 -0.000027304 9 1 0.000070230 -0.000000066 0.000038684 10 6 -0.000965560 0.000000311 0.000276373 11 1 -0.000084227 0.000000274 0.000024880 12 6 -0.001056008 -0.000003772 0.000326736 13 1 -0.000104935 0.000001717 0.000036597 14 6 -0.000965906 -0.000000119 0.000276646 15 1 -0.000084268 -0.000000253 0.000024912 16 6 -0.001056850 0.000003927 0.000327309 17 1 -0.000105060 -0.000001712 0.000036671 18 6 -0.000814791 -0.000001867 0.000177367 19 1 -0.000069828 0.000004371 -0.000008960 20 1 -0.000045123 -0.000000880 0.000022571 21 6 -0.000815540 0.000001998 0.000177949 22 1 -0.000069899 -0.000004229 -0.000008838 23 1 -0.000045269 0.000000777 0.000022642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536373 RMS 0.000454555 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397716 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.72972 # 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 8 0 1.863353 -1.166293 -0.237139 2 6 0 1.017072 0.673063 -1.243961 3 1 0 0.529026 1.450804 -1.789659 4 6 0 1.016673 -0.671414 -1.245001 5 1 0 0.528147 -1.448021 -1.791885 6 8 0 1.864031 1.165883 -0.235327 7 6 0 2.467983 -0.000870 0.394969 8 1 0 2.198330 -0.001616 1.458309 9 1 0 3.542361 -0.001007 0.167937 10 6 0 -2.140294 -0.729886 -0.649458 11 1 0 -2.636366 -1.221278 -1.482908 12 6 0 -1.562436 -1.420342 0.345233 13 1 0 -1.557191 -2.509289 0.362372 14 6 0 -2.139604 0.731870 -0.648475 15 1 0 -2.635085 1.224852 -1.481337 16 6 0 -1.561233 1.420438 0.347225 17 1 0 -1.554958 2.509356 0.365835 18 6 0 -0.870002 -0.772382 1.506492 19 1 0 0.180624 -1.140651 1.523167 20 1 0 -1.333304 -1.139805 2.445594 21 6 0 -0.869666 0.770260 1.507763 22 1 0 0.181108 1.138026 1.525628 23 1 0 -1.333334 1.136348 2.447211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261219 0.000000 3 H 3.322641 1.068109 0.000000 4 C 1.406257 1.344477 2.244607 0.000000 5 H 2.068666 2.244608 2.898826 1.068109 0.000000 6 O 2.332177 1.406256 2.068663 2.261221 3.322643 7 C 1.457172 2.290288 3.261826 2.290291 3.261830 8 H 2.084041 3.025363 3.930063 3.025364 3.930058 9 H 2.083518 2.970676 3.875581 2.970680 3.875595 10 C 4.048413 3.505803 3.630528 3.213181 2.990224 11 H 4.669308 4.122284 4.153772 3.701843 3.187636 12 C 3.484211 3.682626 4.144328 3.121144 2.989745 13 H 3.723328 4.397101 4.966475 3.547705 3.180527 14 C 4.449257 3.212890 2.990109 3.505301 3.629905 15 H 5.244192 3.701225 3.187117 4.121531 4.152918 16 C 4.331334 3.120593 2.989378 3.681933 4.143594 17 H 5.055574 3.546653 3.179571 4.396064 4.965473 18 C 3.265984 3.635292 4.214789 3.337732 3.645628 19 H 2.435347 3.412653 4.220407 2.929491 3.347359 20 H 4.173293 4.735353 5.302536 4.400258 4.638558 21 C 3.776813 3.337845 3.645884 3.635163 4.214538 22 H 3.353682 2.930128 3.348135 3.413009 4.220660 23 H 4.767253 4.400430 4.638786 4.735289 5.302264 6 7 8 9 10 6 O 0.000000 7 C 1.457170 0.000000 8 H 2.084037 1.096999 0.000000 9 H 2.083518 1.098104 1.863191 0.000000 10 C 4.449726 4.781057 4.878188 5.787225 0.000000 11 H 5.244861 5.574064 5.789008 6.510838 1.087287 12 C 4.332007 4.273365 4.170741 5.301405 1.341663 13 H 5.056569 4.742916 4.646874 5.686362 2.128400 14 C 4.048229 4.780747 4.877931 5.786913 1.461756 15 H 4.668840 5.573528 5.788579 6.510275 2.181247 16 C 3.483762 4.272819 4.170259 5.300880 2.439791 17 H 3.722338 4.741955 4.646036 5.685398 3.444724 18 C 3.777002 3.601786 3.164027 4.675008 2.502712 19 H 3.353545 2.793554 2.317919 3.799568 3.205571 20 H 4.767230 4.466768 3.839615 5.500608 3.224688 21 C 3.266187 3.601784 3.163990 4.675036 2.918653 22 H 2.435973 2.793791 2.317865 3.799834 3.689038 23 H 4.173730 4.467098 3.839992 5.501006 3.704507 11 12 13 14 15 11 H 0.000000 12 C 2.129565 0.000000 13 H 2.495726 1.089095 0.000000 14 C 2.181247 2.439794 3.444724 0.000000 15 H 2.446131 3.388802 4.301735 1.087286 0.000000 16 C 3.388800 2.840781 3.929758 1.341663 2.129566 17 H 4.301735 3.929759 5.018647 2.128401 2.495730 18 C 3.501151 1.499280 2.190453 2.918655 4.003946 19 H 4.120487 2.122266 2.498121 3.688607 4.748775 20 H 4.139774 2.131365 2.503082 3.704936 4.765189 21 C 4.003944 2.574907 3.541194 2.502715 3.501154 22 H 4.749291 3.313386 4.204492 3.205838 4.120719 23 H 4.764675 3.317749 4.205631 3.224430 4.139551 16 17 18 19 20 16 C 0.000000 17 H 1.089095 0.000000 18 C 2.574910 3.541196 0.000000 19 H 3.313017 4.204071 1.113425 0.000000 20 H 3.318124 4.206056 1.109756 1.772808 0.000000 21 C 1.499282 2.190452 1.542643 2.180580 2.177805 22 H 2.122297 2.497918 2.180564 2.278679 2.885879 23 H 2.131334 2.503277 2.177815 2.886287 2.276154 21 22 23 21 C 0.000000 22 H 1.113417 0.000000 23 H 1.109761 1.772809 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): 1.7558049 0.8794638 0.8467074 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 368.9093992910 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000468 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565177831784E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-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=5.69D-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=2.49D-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 8 0.001374384 -0.000001135 -0.000420333 2 6 0.000907293 0.000000646 -0.000203614 3 1 0.000073313 -0.000000077 -0.000014826 4 6 0.000907178 -0.000001013 -0.000203372 5 1 0.000073305 0.000000036 -0.000014792 6 8 0.001374969 0.000001062 -0.000421168 7 6 0.000800233 -0.000000069 -0.000099117 8 1 0.000035123 0.000000046 -0.000023097 9 1 0.000066734 -0.000000054 0.000025578 10 6 -0.000914117 0.000000659 0.000252236 11 1 -0.000082418 0.000000258 0.000024540 12 6 -0.000919618 -0.000002958 0.000255845 13 1 -0.000087983 0.000000972 0.000027556 14 6 -0.000914327 -0.000000460 0.000252413 15 1 -0.000082430 -0.000000237 0.000024550 16 6 -0.000920226 0.000003119 0.000256275 17 1 -0.000088063 -0.000000964 0.000027606 18 6 -0.000701505 -0.000001586 0.000119666 19 1 -0.000060483 0.000003386 -0.000009768 20 1 -0.000039156 -0.000000551 0.000016552 21 6 -0.000702316 0.000001715 0.000120270 22 1 -0.000060558 -0.000003244 -0.000009618 23 1 -0.000039332 0.000000448 0.000016619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374969 RMS 0.000403077 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002113295 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 7.98737 # 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 8 0 1.875707 -1.166324 -0.240771 2 6 0 1.027766 0.673057 -1.246082 3 1 0 0.539033 1.450770 -1.791232 4 6 0 1.027366 -0.671414 -1.247120 5 1 0 0.538153 -1.447994 -1.793453 6 8 0 1.876390 1.165913 -0.238966 7 6 0 2.477878 -0.000871 0.393648 8 1 0 2.204001 -0.001611 1.455931 9 1 0 3.553087 -0.001014 0.170787 10 6 0 -2.151542 -0.729885 -0.646390 11 1 0 -2.648665 -1.221259 -1.479245 12 6 0 -1.573369 -1.420359 0.348056 13 1 0 -1.569464 -2.509294 0.365951 14 6 0 -2.150854 0.731872 -0.645406 15 1 0 -2.647385 1.224836 -1.477673 16 6 0 -1.572172 1.420458 0.350053 17 1 0 -1.567240 2.509364 0.369420 18 6 0 -0.878243 -0.772385 1.507673 19 1 0 0.172622 -1.140154 1.521346 20 1 0 -1.338915 -1.139930 2.448001 21 6 0 -0.877917 0.770264 1.508951 22 1 0 0.173093 1.137549 1.523833 23 1 0 -1.338973 1.136455 2.449626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261189 0.000000 3 H 3.322620 1.068122 0.000000 4 C 1.406185 1.344472 2.244591 0.000000 5 H 2.068625 2.244592 2.898764 1.068122 0.000000 6 O 2.332238 1.406184 2.068622 2.261191 3.322622 7 C 1.457182 2.290354 3.261914 2.290357 3.261918 8 H 2.084018 3.023174 3.927543 3.023175 3.927539 9 H 2.083489 2.973069 3.878365 2.973073 3.878377 10 C 4.071086 3.526454 3.647617 3.235699 3.010963 11 H 4.691139 4.142336 4.171150 3.724167 3.210288 12 C 3.508187 3.699942 4.157183 3.141548 3.007548 13 H 3.747117 4.412665 4.978082 3.566977 3.198661 14 C 4.469907 3.235413 3.010850 3.525954 3.646997 15 H 5.263642 3.723550 3.209770 4.141583 4.170299 16 C 4.350676 3.141008 3.007192 3.699255 4.156454 17 H 5.073155 3.565939 3.197721 4.411635 4.977085 18 C 3.285801 3.647648 4.223015 3.351182 3.655141 19 H 2.450763 3.417260 4.221411 2.935082 3.349070 20 H 4.190941 4.747036 5.311262 4.412789 4.648464 21 C 3.793988 3.351311 3.655413 3.647529 4.222771 22 H 3.364603 2.935753 3.349876 3.417646 4.221692 23 H 4.782802 4.412986 4.648717 4.746986 5.310998 6 7 8 9 10 6 O 0.000000 7 C 1.457180 0.000000 8 H 2.084014 1.097020 0.000000 9 H 2.083490 1.098063 1.863230 0.000000 10 C 4.470379 4.800487 4.890899 5.808771 0.000000 11 H 5.264315 5.592721 5.800963 6.532483 1.087302 12 C 4.351348 4.292974 4.184347 5.322265 1.341627 13 H 5.074148 4.761715 4.659997 5.707020 2.128367 14 C 4.070906 4.800177 4.890642 5.808462 1.461758 15 H 4.690672 5.592184 5.800530 6.531920 2.181244 16 C 3.507751 4.292433 4.183866 5.321748 2.439784 17 H 3.746142 4.760761 4.659159 5.706067 3.444708 18 C 3.794173 3.619369 3.177578 4.692437 2.502615 19 H 3.364442 2.807823 2.329605 3.814340 3.204550 20 H 4.782770 4.481710 3.851263 5.514936 3.225486 21 C 3.286025 3.619380 3.177550 4.692478 2.918573 22 H 2.451425 2.808087 2.329568 3.814633 3.687968 23 H 4.191414 4.482065 3.851661 5.515360 3.705241 11 12 13 14 15 11 H 0.000000 12 C 2.129538 0.000000 13 H 2.495688 1.089089 0.000000 14 C 2.181244 2.439786 3.444708 0.000000 15 H 2.446096 3.388784 4.301696 1.087302 0.000000 16 C 3.388781 2.840818 3.929785 1.341627 2.129539 17 H 4.301696 3.929786 5.018660 2.128369 2.495692 18 C 3.501079 1.499260 2.190472 2.918574 4.003878 19 H 4.119440 2.122171 2.498869 3.687525 4.747603 20 H 4.140691 2.131521 2.502648 3.705679 4.766040 21 C 4.003877 2.574910 3.541213 2.502618 3.501082 22 H 4.748133 3.312925 4.204362 3.204824 4.119679 23 H 4.765515 3.317957 4.205510 3.225222 4.140463 16 17 18 19 20 16 C 0.000000 17 H 1.089089 0.000000 18 C 2.574913 3.541216 0.000000 19 H 3.312547 4.203931 1.113445 0.000000 20 H 3.318340 4.205945 1.109741 1.772973 0.000000 21 C 1.499262 2.190471 1.542650 2.180249 2.177883 22 H 2.122203 2.498660 2.180233 2.277705 2.885683 23 H 2.131489 2.502847 2.177893 2.886100 2.276385 21 22 23 21 C 0.000000 22 H 1.113437 0.000000 23 H 1.109746 1.772974 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): 1.7560273 0.8711529 0.8389459 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 368.3857530029 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000455 0.000000 0.000150 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567485979896E-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=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-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 8 0.001226541 -0.000000731 -0.000342303 2 6 0.000780675 0.000000753 -0.000131879 3 1 0.000061819 -0.000000110 -0.000007790 4 6 0.000780555 -0.000001133 -0.000131637 5 1 0.000061805 0.000000066 -0.000007751 6 8 0.001227045 0.000000635 -0.000343065 7 6 0.000761380 -0.000000039 -0.000108216 8 1 0.000041592 0.000000035 -0.000018969 9 1 0.000063647 -0.000000037 0.000014213 10 6 -0.000860319 0.000000553 0.000228507 11 1 -0.000079808 0.000000286 0.000023997 12 6 -0.000805122 -0.000002060 0.000197772 13 1 -0.000074664 0.000000565 0.000020636 14 6 -0.000860367 -0.000000349 0.000228566 15 1 -0.000079800 -0.000000265 0.000023994 16 6 -0.000805544 0.000002220 0.000198086 17 1 -0.000074714 -0.000000551 0.000020669 18 6 -0.000597422 -0.000001489 0.000067582 19 1 -0.000051965 0.000002680 -0.000011853 20 1 -0.000032406 -0.000000281 0.000011420 21 6 -0.000598273 0.000001607 0.000068209 22 1 -0.000052040 -0.000002534 -0.000011669 23 1 -0.000032617 0.000000178 0.000011483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227045 RMS 0.000357573 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001814862 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.24501 # 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 8 0 1.888119 -1.166347 -0.244065 2 6 0 1.038101 0.673053 -1.247525 3 1 0 0.548471 1.450740 -1.791932 4 6 0 1.037699 -0.671414 -1.248559 5 1 0 0.547590 -1.447972 -1.794147 6 8 0 1.888807 1.165936 -0.242268 7 6 0 2.488470 -0.000871 0.392059 8 1 0 2.211450 -0.001605 1.453542 9 1 0 3.564276 -0.001020 0.172280 10 6 0 -2.163435 -0.729884 -0.643272 11 1 0 -2.662044 -1.221242 -1.475268 12 6 0 -1.584173 -1.420374 0.350487 13 1 0 -1.581267 -2.509299 0.368947 14 6 0 -2.162747 0.731874 -0.642287 15 1 0 -2.660759 1.224822 -1.473699 16 6 0 -1.582981 1.420476 0.352488 17 1 0 -1.579049 2.509371 0.372419 18 6 0 -0.886100 -0.772387 1.508302 19 1 0 0.164976 -1.139700 1.518906 20 1 0 -1.344047 -1.140029 2.449913 21 6 0 -0.885786 0.770269 1.509590 22 1 0 0.165429 1.137118 1.521426 23 1 0 -1.344142 1.136534 2.451545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261162 0.000000 3 H 3.322603 1.068136 0.000000 4 C 1.406122 1.344467 2.244579 0.000000 5 H 2.068594 2.244581 2.898713 1.068136 0.000000 6 O 2.332284 1.406121 2.068591 2.261164 3.322605 7 C 1.457193 2.290410 3.261991 2.290413 3.261995 8 H 2.083995 3.021203 3.925290 3.021205 3.925288 9 H 2.083467 2.975194 3.880826 2.975197 3.880837 10 C 4.094503 3.547279 3.664557 3.258382 3.031472 11 H 4.714112 4.163087 4.188934 3.747240 3.233395 12 C 3.531972 3.716503 4.169104 3.161028 3.024008 13 H 3.770402 4.427350 4.988696 3.585125 3.215186 14 C 4.491251 3.258098 3.031362 3.546778 3.663937 15 H 5.284126 3.746622 3.232874 4.162331 4.188081 16 C 4.369904 3.160499 3.023663 3.715820 4.168377 17 H 5.090403 3.584098 3.214258 4.426323 4.987701 18 C 3.304888 3.658746 4.229874 3.363254 3.663065 19 H 2.465359 3.420754 4.221267 2.939353 3.349290 20 H 4.207743 4.757409 5.318548 4.423913 4.656733 21 C 3.810556 3.363402 3.663357 3.658638 4.229638 22 H 3.374992 2.940068 3.350137 3.421178 4.221582 23 H 4.797612 4.424140 4.657016 4.757374 5.318291 6 7 8 9 10 6 O 0.000000 7 C 1.457191 0.000000 8 H 2.083992 1.097035 0.000000 9 H 2.083467 1.098027 1.863269 0.000000 10 C 4.491726 4.821161 4.905776 5.831213 0.000000 11 H 5.284804 5.612843 5.815185 6.555182 1.087318 12 C 4.370577 4.313135 4.199570 5.343486 1.341596 13 H 5.091399 4.780742 4.674352 5.727717 2.128338 14 C 4.094327 4.820851 4.905516 5.830904 1.461758 15 H 4.713644 5.612302 5.814747 6.554617 2.181242 16 C 3.531548 4.312598 4.199088 5.342975 2.439777 17 H 3.769440 4.779791 4.673511 5.726771 3.444693 18 C 3.810734 3.637163 3.192478 4.710181 2.502531 19 H 3.374801 2.822293 2.342560 3.829521 3.203820 20 H 4.797567 4.496735 3.863977 5.529610 3.226052 21 C 3.305136 3.637188 3.192460 4.710238 2.918503 22 H 2.466065 2.822588 2.342541 3.829845 3.687170 23 H 4.208259 4.497120 3.864402 5.530068 3.705759 11 12 13 14 15 11 H 0.000000 12 C 2.129517 0.000000 13 H 2.495656 1.089084 0.000000 14 C 2.181242 2.439779 3.444693 0.000000 15 H 2.446065 3.388769 4.301663 1.087318 0.000000 16 C 3.388767 2.840851 3.929809 1.341595 2.129517 17 H 4.301662 3.929810 5.018671 2.128340 2.495659 18 C 3.501020 1.499243 2.190490 2.918503 4.003822 19 H 4.118710 2.122146 2.499514 3.686711 4.746728 20 H 4.141348 2.131630 2.502318 3.706210 4.766654 21 C 4.003821 2.574914 3.541232 2.502534 3.501023 22 H 4.747277 3.312548 4.204225 3.204103 4.118957 23 H 4.766113 3.318108 4.205418 3.225780 4.141112 16 17 18 19 20 16 C 0.000000 17 H 1.089085 0.000000 18 C 2.574917 3.541235 0.000000 19 H 3.312157 4.203780 1.113459 0.000000 20 H 3.318504 4.205868 1.109733 1.773112 0.000000 21 C 1.499245 2.190490 1.542656 2.179947 2.177946 22 H 2.122179 2.499299 2.179930 2.276819 2.885482 23 H 2.131597 2.502523 2.177956 2.885913 2.276564 21 22 23 21 C 0.000000 22 H 1.113450 0.000000 23 H 1.109738 1.773112 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): 1.7567692 0.8629828 0.8311969 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 367.8735227642 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569535925530E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-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 8 0.001092772 -0.000000409 -0.000274230 2 6 0.000669102 0.000000834 -0.000070541 3 1 0.000051708 -0.000000185 -0.000001690 4 6 0.000668976 -0.000001221 -0.000070301 5 1 0.000051696 0.000000139 -0.000001653 6 8 0.001093220 0.000000302 -0.000274943 7 6 0.000722966 -0.000000011 -0.000114347 8 1 0.000046588 0.000000029 -0.000015232 9 1 0.000060654 -0.000000026 0.000004694 10 6 -0.000806088 0.000000118 0.000206032 11 1 -0.000076639 0.000000353 0.000023398 12 6 -0.000708413 -0.000000994 0.000150137 13 1 -0.000064110 0.000000382 0.000015329 14 6 -0.000806013 0.000000081 0.000206008 15 1 -0.000076607 -0.000000331 0.000023378 16 6 -0.000708654 0.000001157 0.000150335 17 1 -0.000064131 -0.000000366 0.000015346 18 6 -0.000503132 -0.000001552 0.000021304 19 1 -0.000044351 0.000002200 -0.000014624 20 1 -0.000025425 -0.000000053 0.000006989 21 6 -0.000504034 0.000001650 0.000021966 22 1 -0.000044419 -0.000002050 -0.000014412 23 1 -0.000025665 -0.000000050 0.000007057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093220 RMS 0.000317631 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614436 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.50265 # 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 8 0 1.900543 -1.166365 -0.246991 2 6 0 1.048020 0.673048 -1.248242 3 1 0 0.557260 1.450714 -1.791691 4 6 0 1.047616 -0.671416 -1.249272 5 1 0 0.556376 -1.447955 -1.793899 6 8 0 1.901236 1.165952 -0.245202 7 6 0 2.499750 -0.000871 0.390207 8 1 0 2.220715 -0.001600 1.451172 9 1 0 3.575920 -0.001025 0.172368 10 6 0 -2.175933 -0.729882 -0.640129 11 1 0 -2.676470 -1.221226 -1.470995 12 6 0 -1.594868 -1.420388 0.352531 13 1 0 -1.592712 -2.509303 0.371419 14 6 0 -2.175243 0.731875 -0.639145 15 1 0 -2.675177 1.224811 -1.469431 16 6 0 -1.593678 1.420492 0.354534 17 1 0 -1.590495 2.509378 0.374893 18 6 0 -0.893484 -0.772389 1.508318 19 1 0 0.157779 -1.139281 1.515647 20 1 0 -1.348491 -1.140110 2.451319 21 6 0 -0.893185 0.770273 1.509617 22 1 0 0.158211 1.136727 1.518209 23 1 0 -1.348633 1.136592 2.452957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261136 0.000000 3 H 3.322591 1.068151 0.000000 4 C 1.406068 1.344464 2.244571 0.000000 5 H 2.068575 2.244573 2.898669 1.068151 0.000000 6 O 2.332318 1.406066 2.068572 2.261138 3.322592 7 C 1.457205 2.290459 3.262062 2.290462 3.262066 8 H 2.083973 3.019470 3.923322 3.019472 3.923321 9 H 2.083451 2.977043 3.882960 2.977046 3.882970 10 C 4.118583 3.568177 3.681228 3.281119 3.051611 11 H 4.738169 4.184461 4.207032 3.770977 3.256834 12 C 3.555538 3.732265 4.180020 3.179537 3.039041 13 H 3.793249 4.441184 4.998315 3.602194 3.230115 14 C 4.513217 3.280835 3.051501 3.567674 3.680605 15 H 5.305590 3.770353 3.256306 4.183698 4.206173 16 C 4.388991 3.179014 3.038706 3.731582 4.179292 17 H 5.107363 3.601171 3.229195 4.440156 4.997318 18 C 3.323087 3.668426 4.235198 3.373776 3.669212 19 H 2.478881 3.422886 4.219733 2.942021 3.347723 20 H 4.223480 4.766293 5.324226 4.433438 4.663171 21 C 3.826375 3.373946 3.669526 3.668330 4.234971 22 H 3.384653 2.942789 3.348621 3.423356 4.220091 23 H 4.811493 4.433699 4.663489 4.766277 5.323976 6 7 8 9 10 6 O 0.000000 7 C 1.457203 0.000000 8 H 2.083970 1.097045 0.000000 9 H 2.083451 1.097996 1.863309 0.000000 10 C 4.513697 4.843043 4.922850 5.854502 0.000000 11 H 5.306277 5.634412 5.831721 6.578899 1.087334 12 C 4.389667 4.333860 4.216473 5.365081 1.341569 13 H 5.108365 4.800087 4.690060 5.748551 2.128312 14 C 4.118409 4.842731 4.922586 5.854192 1.461758 15 H 4.737695 5.633864 5.831274 6.578327 2.181240 16 C 3.555123 4.333325 4.215988 5.364573 2.439771 17 H 3.792293 4.799134 4.689212 5.747606 3.444679 18 C 3.826546 3.655058 3.208679 4.728143 2.502460 19 H 3.384425 2.836798 2.356731 3.844960 3.203309 20 H 4.811431 4.511652 3.877593 5.544452 3.226452 21 C 3.323362 3.655099 3.208672 4.728217 2.918444 22 H 2.479638 2.837133 2.356736 3.845322 3.686581 23 H 4.224046 4.512074 3.878053 5.544950 3.706121 11 12 13 14 15 11 H 0.000000 12 C 2.129501 0.000000 13 H 2.495628 1.089081 0.000000 14 C 2.181240 2.439773 3.444679 0.000000 15 H 2.446037 3.388759 4.301634 1.087334 0.000000 16 C 3.388756 2.840881 3.929831 1.341569 2.129502 17 H 4.301633 3.929831 5.018682 2.128313 2.495632 18 C 3.500971 1.499228 2.190508 2.918443 4.003776 19 H 4.118217 2.122176 2.500087 3.686101 4.746078 20 H 4.141818 2.131706 2.502063 3.706590 4.767098 21 C 4.003776 2.574918 3.541249 2.502463 3.500975 22 H 4.746651 3.312239 4.204092 3.203605 4.118475 23 H 4.766535 3.318218 4.205345 3.226170 4.141573 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 2.574921 3.541253 0.000000 19 H 3.311831 4.203628 1.113471 0.000000 20 H 3.318629 4.205813 1.109730 1.773226 0.000000 21 C 1.499230 2.190508 1.542663 2.179670 2.177996 22 H 2.122211 2.499863 2.179652 2.276010 2.885278 23 H 2.131672 2.502276 2.178007 2.885728 2.276702 21 22 23 21 C 0.000000 22 H 1.113461 0.000000 23 H 1.109735 1.773226 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): 1.7580598 0.8549853 0.8234898 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 367.3753485877 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571361508805E-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=7.13D-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 8 0.000973080 -0.000000067 -0.000215895 2 6 0.000571211 0.000000881 -0.000018395 3 1 0.000042882 -0.000000305 0.000003583 4 6 0.000571096 -0.000001271 -0.000018169 5 1 0.000042868 0.000000260 0.000003622 6 8 0.000973485 -0.000000032 -0.000216570 7 6 0.000684666 0.000000007 -0.000117674 8 1 0.000050167 0.000000026 -0.000012128 9 1 0.000057490 -0.000000019 -0.000002989 10 6 -0.000753041 -0.000000579 0.000185516 11 1 -0.000073141 0.000000465 0.000022870 12 6 -0.000625953 0.000000261 0.000110889 13 1 -0.000055604 0.000000344 0.000011224 14 6 -0.000752854 0.000000771 0.000185421 15 1 -0.000073089 -0.000000443 0.000022830 16 6 -0.000626023 -0.000000101 0.000110977 17 1 -0.000055591 -0.000000327 0.000011220 18 6 -0.000418866 -0.000001758 -0.000019154 19 1 -0.000037697 0.000001905 -0.000017611 20 1 -0.000018619 0.000000151 0.000003092 21 6 -0.000419817 0.000001835 -0.000018454 22 1 -0.000037759 -0.000001746 -0.000017373 23 1 -0.000018890 -0.000000257 0.000003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973485 RMS 0.000282823 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001684750 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 8.76028 # 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 8 0 1.912934 -1.166377 -0.249527 2 6 0 1.057462 0.673043 -1.248194 3 1 0 0.565318 1.450689 -1.790450 4 6 0 1.057057 -0.671418 -1.249220 5 1 0 0.564432 -1.447940 -1.792650 6 8 0 1.913632 1.165963 -0.247747 7 6 0 2.511686 -0.000871 0.388107 8 1 0 2.231773 -0.001595 1.448847 9 1 0 3.587989 -0.001028 0.171054 10 6 0 -2.188991 -0.729880 -0.636979 11 1 0 -2.691907 -1.221211 -1.466436 12 6 0 -1.605454 -1.420400 0.354189 13 1 0 -1.603869 -2.509306 0.373409 14 6 0 -2.188296 0.731877 -0.635998 15 1 0 -2.690599 1.224800 -1.464880 16 6 0 -1.604264 1.420506 0.356194 17 1 0 -1.601645 2.509384 0.376881 18 6 0 -0.900315 -0.772391 1.507667 19 1 0 0.151115 -1.138894 1.511412 20 1 0 -1.352073 -1.140177 2.452203 21 6 0 -0.900033 0.770277 1.508979 22 1 0 0.151523 1.136370 1.514027 23 1 0 -1.352272 1.136632 2.453848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261113 0.000000 3 H 3.322582 1.068168 0.000000 4 C 1.406022 1.344461 2.244566 0.000000 5 H 2.068566 2.244567 2.898631 1.068168 0.000000 6 O 2.332341 1.406020 2.068563 2.261115 3.322584 7 C 1.457219 2.290504 3.262129 2.290507 3.262133 8 H 2.083950 3.017975 3.921639 3.017977 3.921638 9 H 2.083443 2.978624 3.884781 2.978627 3.884789 10 C 4.143240 3.589044 3.697513 3.303798 3.071241 11 H 4.763237 4.206376 4.225347 3.795284 3.280482 12 C 3.578834 3.747166 4.189855 3.197007 3.052553 13 H 3.815680 4.454169 5.006918 3.618188 3.243430 14 C 4.535726 3.303512 3.071131 3.588536 3.696885 15 H 5.327976 3.794648 3.279942 4.205600 4.224476 16 C 4.407895 3.196490 3.052225 3.746481 4.189123 17 H 5.124048 3.617163 3.242513 4.453134 5.005914 18 C 3.340258 3.676539 4.238838 3.382592 3.673411 19 H 2.491118 3.423450 4.216611 2.942848 3.344125 20 H 4.237960 4.773528 5.328141 4.441191 4.667600 21 C 3.841322 3.382787 3.673752 3.676459 4.238620 22 H 3.393425 2.943681 3.345085 3.423977 4.217021 23 H 4.824278 4.441492 4.667960 4.773533 5.327900 6 7 8 9 10 6 O 0.000000 7 C 1.457217 0.000000 8 H 2.083947 1.097051 0.000000 9 H 2.083443 1.097971 1.863350 0.000000 10 C 4.536215 4.866069 4.942088 5.878575 0.000000 11 H 5.328677 5.657379 5.850553 6.603583 1.087349 12 C 4.408579 4.355118 4.235043 5.387021 1.341547 13 H 5.125062 4.819778 4.707158 5.769558 2.128288 14 C 4.143065 4.865752 4.941819 5.878261 1.461758 15 H 4.762753 5.656819 5.850094 6.602999 2.181240 16 C 3.578425 4.354581 4.234553 5.386513 2.439767 17 H 3.814723 4.818817 4.706296 5.768608 3.444665 18 C 3.841483 3.672929 3.226075 4.746199 2.502400 19 H 3.393151 2.851176 2.372025 3.860492 3.202964 20 H 4.824194 4.526273 3.891921 5.559273 3.226736 21 C 3.340564 3.672990 3.226083 4.746293 2.918394 22 H 2.491937 2.851558 2.372057 3.860900 3.686153 23 H 4.238585 4.526740 3.892425 5.559820 3.706370 11 12 13 14 15 11 H 0.000000 12 C 2.129491 0.000000 13 H 2.495605 1.089077 0.000000 14 C 2.181239 2.439768 3.444666 0.000000 15 H 2.446013 3.388751 4.301609 1.087349 0.000000 16 C 3.388749 2.840907 3.929850 1.341547 2.129492 17 H 4.301608 3.929851 5.018692 2.128289 2.495608 18 C 3.500933 1.499216 2.190526 2.918393 4.003740 19 H 4.117904 2.122250 2.500610 3.685648 4.745599 20 H 4.142156 2.131757 2.501860 3.706864 4.767422 21 C 4.003740 2.574922 3.541267 2.502403 3.500937 22 H 4.746203 3.311988 4.203970 3.203276 4.118175 23 H 4.766830 3.318294 4.205281 3.226439 4.141898 16 17 18 19 20 16 C 0.000000 17 H 1.089077 0.000000 18 C 2.574924 3.541270 0.000000 19 H 3.311558 4.203482 1.113482 0.000000 20 H 3.318728 4.205775 1.109730 1.773320 0.000000 21 C 1.499218 2.190525 1.542669 2.179416 2.178037 22 H 2.122286 2.500374 2.179397 2.275266 2.885072 23 H 2.131721 2.502084 2.178048 2.885546 2.276809 21 22 23 21 C 0.000000 22 H 1.113472 0.000000 23 H 1.109735 1.773320 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): 1.7599241 0.8471933 0.8158571 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 366.8939439993 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572993406401E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=7.36D-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=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.06D-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 8 0.000866872 0.000000380 -0.000166695 2 6 0.000485907 0.000000908 0.000025486 3 1 0.000035269 -0.000000475 0.000008109 4 6 0.000485795 -0.000001290 0.000025704 5 1 0.000035255 0.000000430 0.000008148 6 8 0.000867246 -0.000000468 -0.000167341 7 6 0.000646407 0.000000025 -0.000118537 8 1 0.000052454 0.000000023 -0.000009815 9 1 0.000053986 -0.000000012 -0.000008930 10 6 -0.000702247 -0.000001480 0.000167381 11 1 -0.000069456 0.000000621 0.000022492 12 6 -0.000555054 0.000001721 0.000078465 13 1 -0.000048610 0.000000396 0.000008011 14 6 -0.000701940 0.000001658 0.000167213 15 1 -0.000069386 -0.000000597 0.000022431 16 6 -0.000554962 -0.000001568 0.000078442 17 1 -0.000048569 -0.000000379 0.000007989 18 6 -0.000344522 -0.000002102 -0.000053931 19 1 -0.000032032 0.000001745 -0.000020493 20 1 -0.000012255 0.000000354 -0.000000400 21 6 -0.000345521 0.000002146 -0.000053190 22 1 -0.000032078 -0.000001578 -0.000020228 23 1 -0.000012559 -0.000000461 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867246 RMS 0.000252693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002198757 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.01790 # 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 8 0 1.925246 -1.166385 -0.251663 2 6 0 1.066374 0.673038 -1.247355 3 1 0 0.572580 1.450667 -1.788171 4 6 0 1.065967 -0.671420 -1.248377 5 1 0 0.571690 -1.447928 -1.790362 6 8 0 1.925950 1.165970 -0.249893 7 6 0 2.524218 -0.000870 0.385785 8 1 0 2.244536 -0.001590 1.446589 9 1 0 3.600431 -0.001031 0.168390 10 6 0 -2.202558 -0.729878 -0.633836 11 1 0 -2.708304 -1.221198 -1.461597 12 6 0 -1.615913 -1.420410 0.355463 13 1 0 -1.614769 -2.509309 0.374947 14 6 0 -2.201855 0.731878 -0.632858 15 1 0 -2.706974 1.224791 -1.460054 16 6 0 -1.614719 1.420519 0.357467 17 1 0 -1.612532 2.509390 0.378413 18 6 0 -0.906523 -0.772393 1.506313 19 1 0 0.145055 -1.138534 1.506093 20 1 0 -1.354660 -1.140235 2.452553 21 6 0 -0.906262 0.770280 1.507640 22 1 0 0.145435 1.136044 1.508772 23 1 0 -1.354930 1.136657 2.454204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261092 0.000000 3 H 3.322577 1.068186 0.000000 4 C 1.405984 1.344458 2.244562 0.000000 5 H 2.068569 2.244563 2.898596 1.068187 0.000000 6 O 2.332355 1.405981 2.068565 2.261093 3.322579 7 C 1.457234 2.290546 3.262197 2.290549 3.262201 8 H 2.083928 3.016707 3.920224 3.016710 3.920225 9 H 2.083444 2.979957 3.886314 2.979960 3.886321 10 C 4.168376 3.609778 3.713308 3.326309 3.090242 11 H 4.789231 4.228738 4.243784 3.820057 3.304217 12 C 3.601797 3.761145 4.198541 3.213373 3.064462 13 H 3.837681 4.466288 5.014477 3.633093 3.255103 14 C 4.558692 3.326017 3.090128 3.609261 3.712670 15 H 5.351206 3.819403 3.303658 4.227944 4.242897 16 C 4.426563 3.212856 3.064139 3.760454 4.197802 17 H 5.140446 3.632059 3.254181 4.465238 5.013459 18 C 3.356281 3.682972 4.240679 3.389576 3.675531 19 H 2.501912 3.422294 4.211758 2.941662 3.338316 20 H 4.251030 4.778984 5.330175 4.447033 4.669885 21 C 3.855289 3.389801 3.675904 3.682908 4.240473 22 H 3.401182 2.942574 3.339352 3.422890 4.212231 23 H 4.835832 4.447381 4.670293 4.779015 5.329942 6 7 8 9 10 6 O 0.000000 7 C 1.457232 0.000000 8 H 2.083925 1.097054 0.000000 9 H 2.083443 1.097950 1.863396 0.000000 10 C 4.559192 4.890142 4.963387 5.903343 0.000000 11 H 5.351925 5.681663 5.871594 6.629163 1.087365 12 C 4.427257 4.376836 4.255193 5.409240 1.341529 13 H 5.141478 4.839793 4.725602 5.790720 2.128265 14 C 4.168198 4.889818 4.963111 5.903022 1.461757 15 H 4.788731 5.681086 5.871119 6.628562 2.181240 16 C 3.601391 4.376293 4.254695 5.408728 2.439763 17 H 3.836717 4.838818 4.724721 5.789758 3.444653 18 C 3.855439 3.690638 3.244515 4.764207 2.502349 19 H 3.400854 2.865272 2.388306 3.875949 3.202745 20 H 4.835721 4.540416 3.906749 5.573878 3.226936 21 C 3.356623 3.690721 3.244539 4.764324 2.918352 22 H 2.502805 2.865708 2.388368 3.876411 3.685852 23 H 4.251726 4.540937 3.907307 5.574484 3.706537 11 12 13 14 15 11 H 0.000000 12 C 2.129487 0.000000 13 H 2.495585 1.089074 0.000000 14 C 2.181239 2.439765 3.444654 0.000000 15 H 2.445990 3.388747 4.301587 1.087365 0.000000 16 C 3.388745 2.840930 3.929867 1.341529 2.129487 17 H 4.301585 3.929868 5.018701 2.128266 2.495588 18 C 3.500904 1.499205 2.190543 2.918351 4.003711 19 H 4.117726 2.122359 2.501099 3.685314 4.745251 20 H 4.142400 2.131792 2.501693 3.707062 4.767661 21 C 4.003712 2.574925 3.541283 2.502353 3.500908 22 H 4.745894 3.311786 4.203865 3.203077 4.118015 23 H 4.767033 3.318345 4.205223 3.226621 4.142126 16 17 18 19 20 16 C 0.000000 17 H 1.089075 0.000000 18 C 2.574928 3.541286 0.000000 19 H 3.311328 4.203346 1.113496 0.000000 20 H 3.318806 4.205748 1.109732 1.773396 0.000000 21 C 1.499207 2.190542 1.542674 2.179183 2.178070 22 H 2.122397 2.500848 2.179164 2.274580 2.884866 23 H 2.131753 2.501932 2.178082 2.885371 2.276893 21 22 23 21 C 0.000000 22 H 1.113486 0.000000 23 H 1.109738 1.773397 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): 1.7623794 0.8396395 0.8083323 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 366.4319084208 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574459058840E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.73D-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=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 8 0.000773176 0.000000987 -0.000125805 2 6 0.000412231 0.000000919 0.000061820 3 1 0.000028807 -0.000000691 0.000011941 4 6 0.000412120 -0.000001284 0.000062033 5 1 0.000028792 0.000000648 0.000011982 6 8 0.000773526 -0.000001056 -0.000126431 7 6 0.000608255 0.000000041 -0.000117343 8 1 0.000053623 0.000000022 -0.000008338 9 1 0.000050076 -0.000000007 -0.000013303 10 6 -0.000654278 -0.000002551 0.000151812 11 1 -0.000065684 0.000000820 0.000022309 12 6 -0.000493684 0.000003387 0.000051673 13 1 -0.000042752 0.000000508 0.000005472 14 6 -0.000653857 0.000002713 0.000151574 15 1 -0.000065600 -0.000000794 0.000022227 16 6 -0.000493440 -0.000003243 0.000051535 17 1 -0.000042684 -0.000000490 0.000005431 18 6 -0.000279769 -0.000002571 -0.000083252 19 1 -0.000027347 0.000001688 -0.000023054 20 1 -0.000006494 0.000000566 -0.000003582 21 6 -0.000280809 0.000002572 -0.000082467 22 1 -0.000027371 -0.000001510 -0.000022763 23 1 -0.000006833 -0.000000672 -0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773526 RMS 0.000226753 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003027173 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.27552 # 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 8 0 1.937434 -1.166388 -0.253399 2 6 0 1.074716 0.673032 -1.245720 3 1 0 0.579002 1.450644 -1.784842 4 6 0 1.074305 -0.671422 -1.246737 5 1 0 0.578108 -1.447917 -1.787024 6 8 0 1.938144 1.165973 -0.251639 7 6 0 2.537261 -0.000869 0.383272 8 1 0 2.258858 -0.001584 1.444415 9 1 0 3.613173 -0.001032 0.164470 10 6 0 -2.216573 -0.729876 -0.630706 11 1 0 -2.725596 -1.221185 -1.456483 12 6 0 -1.626218 -1.420418 0.356357 13 1 0 -1.625417 -2.509312 0.376055 14 6 0 -2.215860 0.731880 -0.629734 15 1 0 -2.724237 1.224783 -1.454957 16 6 0 -1.625017 1.420530 0.358357 17 1 0 -1.623157 2.509396 0.379509 18 6 0 -0.912057 -0.772395 1.504235 19 1 0 0.139646 -1.138198 1.499629 20 1 0 -1.356165 -1.140285 2.452358 21 6 0 -0.911819 0.770283 1.505580 22 1 0 0.139995 1.135747 1.502388 23 1 0 -1.356519 1.136671 2.454016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261073 0.000000 3 H 3.322576 1.068206 0.000000 4 C 1.405953 1.344455 2.244559 0.000000 5 H 2.068581 2.244561 2.898561 1.068207 0.000000 6 O 2.332362 1.405950 2.068578 2.261074 3.322578 7 C 1.457250 2.290588 3.262267 2.290592 3.262271 8 H 2.083904 3.015646 3.919053 3.015650 3.919055 9 H 2.083452 2.981068 3.887592 2.981070 3.887599 10 C 4.193886 3.630286 3.728531 3.348551 3.108520 11 H 4.816042 4.251452 4.262259 3.845189 3.327931 12 C 3.624356 3.774153 4.206035 3.228581 3.074718 13 H 3.859218 4.477520 5.020975 3.646889 3.265118 14 C 4.582019 3.348252 3.108400 3.629757 3.727880 15 H 5.375186 3.844510 3.327346 4.250633 4.261347 16 C 4.444935 3.228060 3.074396 3.773451 4.205283 17 H 5.156527 3.645836 3.264181 4.476447 5.019935 18 C 3.371070 3.687652 4.240659 3.394654 3.675501 19 H 2.511164 3.419334 4.205102 2.938366 3.330204 20 H 4.262582 4.782581 5.330258 4.450879 4.669947 21 C 3.868198 3.394913 3.675911 3.687609 4.240464 22 H 3.407845 2.939371 3.331331 3.420012 4.205650 23 H 4.846061 4.451281 4.670411 4.782643 5.330036 6 7 8 9 10 6 O 0.000000 7 C 1.457248 0.000000 8 H 2.083901 1.097057 0.000000 9 H 2.083451 1.097935 1.863445 0.000000 10 C 4.582533 4.915134 4.986584 5.928698 0.000000 11 H 5.375931 5.707148 5.894694 6.655543 1.087380 12 C 4.445645 4.398910 4.276772 5.431639 1.341514 13 H 5.157585 4.860065 4.745281 5.811976 2.128244 14 C 4.193702 4.914800 4.986297 5.928368 1.461757 15 H 4.815520 5.706547 5.894199 6.654919 2.181240 16 C 3.623949 4.398358 4.276261 5.431120 2.439761 17 H 3.858238 4.859066 4.744374 5.810993 3.444642 18 C 3.868334 3.708047 3.263806 4.782016 2.502307 19 H 3.407453 2.878946 2.405410 3.891167 3.202628 20 H 4.845916 4.553917 3.921860 5.588081 3.227076 21 C 3.371451 3.708155 3.263850 4.782161 2.918318 22 H 2.512143 2.879445 2.405507 3.891691 3.685655 23 H 4.263359 4.554504 3.922482 5.588759 3.706642 11 12 13 14 15 11 H 0.000000 12 C 2.129487 0.000000 13 H 2.495569 1.089072 0.000000 14 C 2.181240 2.439762 3.444642 0.000000 15 H 2.445969 3.388746 4.301567 1.087380 0.000000 16 C 3.388743 2.840950 3.929882 1.341514 2.129487 17 H 4.301566 3.929883 5.018709 2.128246 2.495571 18 C 3.500884 1.499195 2.190560 2.918316 4.003691 19 H 4.117657 2.122498 2.501564 3.685076 4.745007 20 H 4.142575 2.131813 2.501552 3.707205 4.767839 21 C 4.003692 2.574928 3.541298 2.502312 3.500888 22 H 4.745699 3.311628 4.203779 3.202983 4.117966 23 H 4.767164 3.318375 4.205165 3.226737 4.142280 16 17 18 19 20 16 C 0.000000 17 H 1.089072 0.000000 18 C 2.574931 3.541302 0.000000 19 H 3.311137 4.203223 1.113514 0.000000 20 H 3.318870 4.205729 1.109735 1.773457 0.000000 21 C 1.499197 2.190559 1.542679 2.178971 2.178097 22 H 2.122539 2.501294 2.178950 2.273947 2.884660 23 H 2.131772 2.501809 2.178109 2.885202 2.276957 21 22 23 21 C 0.000000 22 H 1.113502 0.000000 23 H 1.109742 1.773457 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): 1.7654315 0.8323522 0.8009474 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 365.9914773121 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575782547633E-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=1.21D-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 8 0.000690772 0.000001761 -0.000092286 2 6 0.000349289 0.000000916 0.000091173 3 1 0.000023429 -0.000000946 0.000015113 4 6 0.000349177 -0.000001257 0.000091380 5 1 0.000023415 0.000000906 0.000015153 6 8 0.000691109 -0.000001805 -0.000092896 7 6 0.000570380 0.000000059 -0.000114532 8 1 0.000053858 0.000000020 -0.000007638 9 1 0.000045798 -0.000000003 -0.000016325 10 6 -0.000609324 -0.000003776 0.000138798 11 1 -0.000061882 0.000001058 0.000022331 12 6 -0.000440336 0.000005241 0.000029620 13 1 -0.000037771 0.000000660 0.000003456 14 6 -0.000608788 0.000003917 0.000138488 15 1 -0.000061783 -0.000001028 0.000022224 16 6 -0.000439948 -0.000005113 0.000029363 17 1 -0.000037677 -0.000000642 0.000003395 18 6 -0.000224112 -0.000003146 -0.000107390 19 1 -0.000023597 0.000001703 -0.000025164 20 1 -0.000001425 0.000000793 -0.000006500 21 6 -0.000225194 0.000003091 -0.000106558 22 1 -0.000023591 -0.000001511 -0.000024848 23 1 -0.000001800 -0.000000897 -0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691109 RMS 0.000204490 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004169882 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.53314 # 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 8 0 1.949454 -1.166389 -0.254746 2 6 0 1.082467 0.673026 -1.243309 3 1 0 0.584577 1.450621 -1.780490 4 6 0 1.082054 -0.671424 -1.244321 5 1 0 0.583678 -1.447905 -1.782661 6 8 0 1.950170 1.165973 -0.252996 7 6 0 2.550719 -0.000867 0.380604 8 1 0 2.274552 -0.001578 1.442333 9 1 0 3.626131 -0.001032 0.159421 10 6 0 -2.230972 -0.729874 -0.627589 11 1 0 -2.743701 -1.221172 -1.451097 12 6 0 -1.636339 -1.420426 0.356879 13 1 0 -1.635802 -2.509314 0.376755 14 6 0 -2.230244 0.731882 -0.626626 15 1 0 -2.742305 1.224776 -1.449594 16 6 0 -1.635124 1.420540 0.358874 17 1 0 -1.633508 2.509400 0.380192 18 6 0 -0.916888 -0.772397 1.501436 19 1 0 0.134916 -1.137884 1.492013 20 1 0 -1.356548 -1.140331 2.451619 21 6 0 -0.916678 0.770286 1.502802 22 1 0 0.135228 1.135477 1.494867 23 1 0 -1.357002 1.136672 2.453283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261056 0.000000 3 H 3.322578 1.068228 0.000000 4 C 1.405928 1.344451 2.244557 0.000000 5 H 2.068604 2.244558 2.898527 1.068228 0.000000 6 O 2.332363 1.405925 2.068600 2.261057 3.322580 7 C 1.457268 2.290631 3.262340 2.290634 3.262344 8 H 2.083879 3.014769 3.918097 3.014773 3.918100 9 H 2.083467 2.981985 3.888650 2.981987 3.888656 10 C 4.219659 3.650496 3.743134 3.370447 3.126022 11 H 4.843549 4.274427 4.280703 3.870579 3.351536 12 C 3.646441 3.786165 4.212330 3.242608 3.083320 13 H 3.880245 4.487859 5.026417 3.659572 3.273493 14 C 4.605606 3.370136 3.125893 3.649950 3.742465 15 H 5.399810 3.869866 3.350917 4.273574 4.279758 16 C 4.462952 3.242078 3.082995 3.785447 4.211560 17 H 5.172253 3.658490 3.272532 4.486754 5.025347 18 C 3.384572 3.690568 4.238779 3.397815 3.673323 19 H 2.518835 3.414563 4.196645 2.932948 3.319788 20 H 4.272556 4.784302 5.328390 4.452709 4.667784 21 C 3.880000 3.398112 3.673776 3.690548 4.238597 22 H 3.413378 2.934063 3.321023 3.415336 4.197280 23 H 4.854911 4.453174 4.668311 4.784399 5.328180 6 7 8 9 10 6 O 0.000000 7 C 1.457266 0.000000 8 H 2.083876 1.097058 0.000000 9 H 2.083466 1.097922 1.863499 0.000000 10 C 4.606138 4.940898 5.011461 5.954515 0.000000 11 H 5.400587 5.733686 5.919647 6.682610 1.087396 12 C 4.463682 4.421217 4.299583 5.454105 1.341502 13 H 5.173347 4.880499 4.766033 5.833237 2.128225 14 C 4.219466 4.940551 5.011162 5.954172 1.461757 15 H 4.842998 5.733056 5.919126 6.681955 2.181241 16 C 3.646029 4.420651 4.299055 5.453573 2.439760 17 H 3.879237 4.879468 4.765091 5.832223 3.444632 18 C 3.880121 3.725027 3.283740 4.799483 2.502273 19 H 3.412911 2.892083 2.423160 3.905998 3.202594 20 H 4.854726 4.566641 3.937043 5.601720 3.227168 21 C 3.384998 3.725164 3.283806 4.799658 2.918290 22 H 2.519915 2.892656 2.423296 3.906594 3.685547 23 H 4.273428 4.567305 3.937743 5.602480 3.706695 11 12 13 14 15 11 H 0.000000 12 C 2.129491 0.000000 13 H 2.495555 1.089070 0.000000 14 C 2.181241 2.439761 3.444632 0.000000 15 H 2.445950 3.388747 4.301550 1.087395 0.000000 16 C 3.388744 2.840967 3.929895 1.341502 2.129491 17 H 4.301548 3.929896 5.018716 2.128226 2.495557 18 C 3.500871 1.499186 2.190576 2.918288 4.003677 19 H 4.117678 2.122664 2.502011 3.684920 4.744852 20 H 4.142694 2.131823 2.501431 3.707306 4.767968 21 C 4.003678 2.574931 3.541313 2.502278 3.500874 22 H 4.745601 3.311511 4.203716 3.202979 4.118012 23 H 4.767237 3.318386 4.205105 3.226801 4.142376 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.574934 3.541317 0.000000 19 H 3.310979 4.203113 1.113535 0.000000 20 H 3.318922 4.205717 1.109740 1.773503 0.000000 21 C 1.499189 2.190575 1.542684 2.178779 2.178118 22 H 2.122707 2.501718 2.178756 2.273363 2.884454 23 H 2.131778 2.501709 2.178131 2.885041 2.277004 21 22 23 21 C 0.000000 22 H 1.113523 0.000000 23 H 1.109747 1.773503 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): 1.7690727 0.8253525 0.7937305 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 365.5742490563 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576984491910E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=7.30D-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=4.10D-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 8 0.000618355 0.000002666 -0.000065181 2 6 0.000296190 0.000000913 0.000114014 3 1 0.000019059 -0.000001228 0.000017639 4 6 0.000296079 -0.000001217 0.000114209 5 1 0.000019046 0.000001192 0.000017678 6 8 0.000618683 -0.000002678 -0.000065779 7 6 0.000533008 0.000000070 -0.000110511 8 1 0.000053329 0.000000020 -0.000007581 9 1 0.000041261 0.000000000 -0.000018222 10 6 -0.000567296 -0.000005113 0.000128167 11 1 -0.000058073 0.000001326 0.000022533 12 6 -0.000393848 0.000007247 0.000011649 13 1 -0.000033491 0.000000837 0.000001856 14 6 -0.000566645 0.000005226 0.000127790 15 1 -0.000057963 -0.000001290 0.000022398 16 6 -0.000393319 -0.000007133 0.000011261 17 1 -0.000033372 -0.000000820 0.000001774 18 6 -0.000176967 -0.000003798 -0.000126625 19 1 -0.000020705 0.000001761 -0.000026754 20 1 0.000002913 0.000001032 -0.000009169 21 6 -0.000178083 0.000003677 -0.000125743 22 1 -0.000020659 -0.000001557 -0.000026415 23 1 0.000002499 -0.000001133 -0.000008988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618683 RMS 0.000185371 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005658190 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.79077 # 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 8 0 1.961270 -1.166387 -0.255722 2 6 0 1.089635 0.673021 -1.240169 3 1 0 0.589334 1.450597 -1.775179 4 6 0 1.089218 -0.671426 -1.241176 5 1 0 0.588429 -1.447893 -1.777339 6 8 0 1.961993 1.165971 -0.253984 7 6 0 2.564484 -0.000865 0.377819 8 1 0 2.291403 -0.001571 1.440348 9 1 0 3.639214 -0.001032 0.153392 10 6 0 -2.245687 -0.729873 -0.624481 11 1 0 -2.762527 -1.221161 -1.445441 12 6 0 -1.646247 -1.420432 0.357051 13 1 0 -1.645907 -2.509316 0.377072 14 6 0 -2.244939 0.731884 -0.623529 15 1 0 -2.761083 1.224770 -1.443968 16 6 0 -1.645015 1.420548 0.359037 17 1 0 -1.643569 2.509405 0.380484 18 6 0 -0.921015 -0.772399 1.497940 19 1 0 0.130858 -1.137593 1.483284 20 1 0 -1.355818 -1.140371 2.450346 21 6 0 -0.920834 0.770288 1.499330 22 1 0 0.131131 1.135234 1.486249 23 1 0 -1.356389 1.136662 2.452017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261041 0.000000 3 H 3.322583 1.068251 0.000000 4 C 1.405909 1.344447 2.244554 0.000000 5 H 2.068636 2.244556 2.898490 1.068251 0.000000 6 O 2.332359 1.405905 2.068632 2.261042 3.322585 7 C 1.457287 2.290674 3.262416 2.290678 3.262420 8 H 2.083852 3.014050 3.917326 3.014055 3.917330 9 H 2.083489 2.982736 3.889521 2.982738 3.889527 10 C 4.245587 3.670361 3.757113 3.391949 3.142745 11 H 4.871620 4.297582 4.299068 3.896136 3.374977 12 C 3.667998 3.797197 4.217468 3.255474 3.090332 13 H 3.900719 4.497324 5.030845 3.671169 3.280300 14 C 4.629353 3.391621 3.142603 3.669792 3.756419 15 H 5.424959 3.895380 3.374314 4.296686 4.298081 16 C 4.480564 3.254929 3.089999 3.796455 4.216673 17 H 5.187588 3.670044 3.279301 4.496175 5.029734 18 C 3.396781 3.691774 4.235112 3.399116 3.669083 19 H 2.524951 3.408045 4.186467 2.925483 3.307162 20 H 4.280952 4.784196 5.324640 4.452578 4.663474 21 C 3.890687 3.399456 3.669583 3.691778 4.234946 22 H 3.417797 2.926726 3.308522 3.408930 4.187204 23 H 4.862381 4.453115 4.664073 4.784334 5.324443 6 7 8 9 10 6 O 0.000000 7 C 1.457284 0.000000 8 H 2.083849 1.097060 0.000000 9 H 2.083488 1.097913 1.863558 0.000000 10 C 4.629909 4.967272 5.037770 5.980665 0.000000 11 H 5.425777 5.761115 5.946208 6.710236 1.087411 12 C 4.481321 4.443631 4.323401 5.476520 1.341493 13 H 5.188729 4.900991 4.787667 5.854403 2.128206 14 C 4.245382 4.966908 5.037455 5.980304 1.461758 15 H 4.871033 5.760447 5.945655 6.709542 2.181243 16 C 3.667575 4.443045 4.322852 5.475970 2.439759 17 H 3.899672 4.899915 4.786682 5.853346 3.444622 18 C 3.890791 3.741475 3.304107 4.816483 2.502246 19 H 3.417244 2.904606 2.441382 3.920324 3.202636 20 H 4.862148 4.578494 3.952112 5.614663 3.227218 21 C 3.397259 3.741645 3.304197 4.816692 2.918268 22 H 2.526145 2.905262 2.441559 3.921002 3.685521 23 H 4.281934 4.579247 3.952902 5.615520 3.706703 11 12 13 14 15 11 H 0.000000 12 C 2.129499 0.000000 13 H 2.495543 1.089068 0.000000 14 C 2.181243 2.439761 3.444622 0.000000 15 H 2.445932 3.388749 4.301535 1.087411 0.000000 16 C 3.388746 2.840981 3.929906 1.341493 2.129499 17 H 4.301533 3.929908 5.018722 2.128207 2.495546 18 C 3.500863 1.499179 2.190592 2.918266 4.003669 19 H 4.117778 2.122853 2.502444 3.684837 4.744775 20 H 4.142767 2.131823 2.501325 3.707369 4.768055 21 C 4.003670 2.574934 3.541327 2.502251 3.500868 22 H 4.745594 3.311434 4.203675 3.203055 4.118142 23 H 4.767257 3.318379 4.205042 3.226818 4.142419 16 17 18 19 20 16 C 0.000000 17 H 1.089068 0.000000 18 C 2.574936 3.541332 0.000000 19 H 3.310852 4.203017 1.113561 0.000000 20 H 3.318964 4.205710 1.109745 1.773534 0.000000 21 C 1.499181 2.190591 1.542689 2.178606 2.178133 22 H 2.122900 2.502123 2.178581 2.272829 2.884247 23 H 2.131775 2.501629 2.178148 2.884889 2.277034 21 22 23 21 C 0.000000 22 H 1.113547 0.000000 23 H 1.109752 1.773534 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): 1.7732804 0.8186511 0.7867019 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 365.1809492961 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000292 0.000000 -0.000068 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578082022884E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 8 0.000554652 0.000003633 -0.000043609 2 6 0.000252009 0.000000908 0.000130757 3 1 0.000015600 -0.000001514 0.000019526 4 6 0.000251892 -0.000001166 0.000130940 5 1 0.000015588 0.000001483 0.000019564 6 8 0.000554974 -0.000003606 -0.000044187 7 6 0.000496332 0.000000083 -0.000105606 8 1 0.000052167 0.000000020 -0.000007986 9 1 0.000036621 0.000000002 -0.000019201 10 6 -0.000527924 -0.000006524 0.000119642 11 1 -0.000054268 0.000001613 0.000022865 12 6 -0.000353277 0.000009334 -0.000002761 13 1 -0.000029786 0.000001030 0.000000602 14 6 -0.000527154 0.000006608 0.000119190 15 1 -0.000054151 -0.000001570 0.000022699 16 6 -0.000352615 -0.000009245 -0.000003287 17 1 -0.000029644 -0.000001012 0.000000496 18 6 -0.000137700 -0.000004491 -0.000141216 19 1 -0.000018563 0.000001838 -0.000027793 20 1 0.000006505 0.000001277 -0.000011572 21 6 -0.000138844 0.000004292 -0.000140288 22 1 -0.000018467 -0.000001622 -0.000027432 23 1 0.000006052 -0.000001369 -0.000011344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554974 RMS 0.000168869 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007486924 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 10.04840 # 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 8 0 1.972855 -1.166383 -0.256359 2 6 0 1.096254 0.673015 -1.236373 3 1 0 0.593344 1.450572 -1.769007 4 6 0 1.095834 -0.671427 -1.237374 5 1 0 0.592433 -1.447879 -1.771156 6 8 0 1.973585 1.165968 -0.254632 7 6 0 2.578451 -0.000863 0.374953 8 1 0 2.309185 -0.001564 1.438457 9 1 0 3.652335 -0.001030 0.146547 10 6 0 -2.260652 -0.729872 -0.621371 11 1 0 -2.781971 -1.221151 -1.439520 12 6 0 -1.655926 -1.420438 0.356898 13 1 0 -1.655723 -2.509318 0.377037 14 6 0 -2.259881 0.731886 -0.620433 15 1 0 -2.780468 1.224765 -1.438085 16 6 0 -1.654669 1.420555 0.358872 17 1 0 -1.653327 2.509408 0.380416 18 6 0 -0.924463 -0.772402 1.493793 19 1 0 0.127442 -1.137324 1.473522 20 1 0 -1.354030 -1.140407 2.448566 21 6 0 -0.924316 0.770290 1.495209 22 1 0 0.127671 1.135018 1.476615 23 1 0 -1.354736 1.136641 2.450244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261027 0.000000 3 H 3.322591 1.068275 0.000000 4 C 1.405894 1.344443 2.244551 0.000000 5 H 2.068675 2.244553 2.898452 1.068276 0.000000 6 O 2.332352 1.405890 2.068670 2.261028 3.322592 7 C 1.457306 2.290719 3.262496 2.290723 3.262500 8 H 2.083824 3.013465 3.916712 3.013471 3.916718 9 H 2.083515 2.983347 3.890234 2.983348 3.890239 10 C 4.271575 3.689869 3.770503 3.413045 3.158739 11 H 4.900126 4.320852 4.317339 3.921790 3.398233 12 C 3.688994 3.807302 4.221538 3.267248 3.095882 13 H 3.920618 4.505964 5.034336 3.681744 3.285665 14 C 4.653174 3.412695 3.158579 3.689272 3.769778 15 H 5.450518 3.920981 3.397515 4.319902 4.316297 16 C 4.497743 3.266680 3.095534 3.806529 4.220710 17 H 5.202511 3.680562 3.284613 4.504758 5.033172 18 C 3.407742 3.691386 4.229801 3.398687 3.662940 19 H 2.529601 3.399919 4.174717 2.916128 3.292506 20 H 4.287827 4.782381 5.319151 4.450611 4.657178 21 C 3.900294 3.399074 3.663493 3.691419 4.229650 22 H 3.421162 2.917517 3.294008 3.400930 4.175569 23 H 4.868519 4.451229 4.657859 4.782566 5.318968 6 7 8 9 10 6 O 0.000000 7 C 1.457304 0.000000 8 H 2.083821 1.097062 0.000000 9 H 2.083514 1.097905 1.863621 0.000000 10 C 4.653758 4.994100 5.065248 6.007023 0.000000 11 H 5.451386 5.789261 5.974112 6.738294 1.087426 12 C 4.498535 4.466035 4.347997 5.498782 1.341486 13 H 5.203711 4.921442 4.809983 5.875383 2.128188 14 C 4.271355 4.993713 5.064913 6.006640 1.461759 15 H 4.899494 5.788548 5.973521 6.737551 2.181246 16 C 3.688554 4.465422 4.347421 5.498207 2.439760 17 H 3.919517 4.920309 4.808943 5.874270 3.444613 18 C 3.900378 3.757324 3.324716 4.832926 2.502224 19 H 3.420514 2.916478 2.459915 3.934069 3.202746 20 H 4.868231 4.589427 3.966917 5.626826 3.227231 21 C 3.408275 3.757530 3.324833 4.833173 2.918251 22 H 2.530924 2.917226 2.460138 3.934837 3.685573 23 H 4.288932 4.590284 3.967813 5.627795 3.706667 11 12 13 14 15 11 H 0.000000 12 C 2.129509 0.000000 13 H 2.495534 1.089067 0.000000 14 C 2.181246 2.439761 3.444613 0.000000 15 H 2.445916 3.388754 4.301522 1.087426 0.000000 16 C 3.388751 2.840994 3.929915 1.341486 2.129509 17 H 4.301520 3.929917 5.018728 2.128190 2.495536 18 C 3.500861 1.499172 2.190607 2.918249 4.003665 19 H 4.117951 2.123065 2.502863 3.684821 4.744772 20 H 4.142795 2.131815 2.501233 3.707399 4.768104 21 C 4.003667 2.574936 3.541341 2.502229 3.500866 22 H 4.745671 3.311395 4.203659 3.203206 4.118350 23 H 4.767226 3.318353 4.204973 3.226790 4.142413 16 17 18 19 20 16 C 0.000000 17 H 1.089067 0.000000 18 C 2.574939 3.541346 0.000000 19 H 3.310757 4.202936 1.113590 0.000000 20 H 3.318996 4.205708 1.109751 1.773550 0.000000 21 C 1.499174 2.190606 1.542693 2.178453 2.178143 22 H 2.123115 2.502510 2.178424 2.272344 2.884040 23 H 2.131762 2.501567 2.178160 2.884745 2.277049 21 22 23 21 C 0.000000 22 H 1.113575 0.000000 23 H 1.109759 1.773551 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): 1.7780180 0.8122459 0.7798727 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 364.8112836478 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579088877345E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=2.45D-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 8 0.000498485 0.000004581 -0.000026769 2 6 0.000215775 0.000000906 0.000141802 3 1 0.000012945 -0.000001783 0.000020779 4 6 0.000215661 -0.000001103 0.000141965 5 1 0.000012933 0.000001758 0.000020815 6 8 0.000498805 -0.000004513 -0.000027319 7 6 0.000460495 0.000000093 -0.000100061 8 1 0.000050478 0.000000019 -0.000008659 9 1 0.000032040 0.000000003 -0.000019447 10 6 -0.000490832 -0.000007961 0.000112870 11 1 -0.000050470 0.000001907 0.000023260 12 6 -0.000317823 0.000011427 -0.000014010 13 1 -0.000026564 0.000001226 -0.000000364 14 6 -0.000489950 0.000008009 0.000112353 15 1 -0.000050347 -0.000001855 0.000023059 16 6 -0.000317028 -0.000011368 -0.000014693 17 1 -0.000026399 -0.000001208 -0.000000495 18 6 -0.000105664 -0.000005180 -0.000151409 19 1 -0.000017050 0.000001915 -0.000028271 20 1 0.000009355 0.000001518 -0.000013675 21 6 -0.000106816 0.000004894 -0.000150441 22 1 -0.000016896 -0.000001688 -0.000027894 23 1 0.000008866 -0.000001600 -0.000013395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498805 RMS 0.000154476 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009597689 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.30605 # 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 8 0 1.984198 -1.166378 -0.256691 2 6 0 1.102386 0.673010 -1.232011 3 1 0 0.596710 1.450547 -1.762100 4 6 0 1.101964 -0.671427 -1.233008 5 1 0 0.595792 -1.447862 -1.764239 6 8 0 1.984936 1.165964 -0.254976 7 6 0 2.592527 -0.000859 0.372039 8 1 0 2.327674 -0.001557 1.436652 9 1 0 3.665421 -0.001028 0.139053 10 6 0 -2.275810 -0.729872 -0.618245 11 1 0 -2.801933 -1.221142 -1.433338 12 6 0 -1.665373 -1.420443 0.356459 13 1 0 -1.665250 -2.509320 0.376688 14 6 0 -2.275010 0.731888 -0.617325 15 1 0 -2.800359 1.224760 -1.431949 16 6 0 -1.664084 1.420560 0.358416 17 1 0 -1.662781 2.509411 0.380024 18 6 0 -0.927287 -0.772406 1.489056 19 1 0 0.124607 -1.137078 1.462838 20 1 0 -1.351281 -1.140438 2.446316 21 6 0 -0.927177 0.770291 1.490503 22 1 0 0.124789 1.134828 1.466079 23 1 0 -1.352139 1.136608 2.448001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261015 0.000000 3 H 3.322600 1.068301 0.000000 4 C 1.405883 1.344438 2.244548 0.000000 5 H 2.068720 2.244550 2.898410 1.068301 0.000000 6 O 2.332342 1.405879 2.068715 2.261016 3.322602 7 C 1.457326 2.290763 3.262578 2.290768 3.262583 8 H 2.083794 3.012995 3.916231 3.013002 3.916238 9 H 2.083546 2.983838 3.890814 2.983840 3.890818 10 C 4.297549 3.709043 3.783385 3.433759 3.174100 11 H 4.928950 4.344198 4.335525 3.947496 3.421320 12 C 3.709429 3.816579 4.224677 3.278045 3.100158 13 H 3.939941 4.513863 5.037006 3.691401 3.289768 14 C 4.676999 3.433382 3.173918 3.708410 3.782621 15 H 5.476382 3.946622 3.420535 4.343182 4.334417 16 C 4.514484 3.277445 3.099786 3.815765 4.223807 17 H 5.217018 3.690145 3.288645 4.512584 5.035774 18 C 3.417542 3.689581 4.223044 3.396717 3.655125 19 H 2.532927 3.390382 4.161600 2.905107 3.276069 20 H 4.293290 4.779034 5.312122 4.446999 4.649126 21 C 3.908897 3.397157 3.655736 3.689644 4.222911 22 H 3.423577 2.906658 3.277732 3.391533 4.162581 23 H 4.873422 4.447708 4.649895 4.779271 5.311956 6 7 8 9 10 6 O 0.000000 7 C 1.457323 0.000000 8 H 2.083790 1.097064 0.000000 9 H 2.083544 1.097899 1.863687 0.000000 10 C 4.677619 5.021238 5.093634 6.033484 0.000000 11 H 5.477310 5.817961 6.003091 6.766665 1.087441 12 C 4.515319 4.488337 4.373154 5.520811 1.341481 13 H 5.218293 4.941768 4.832789 5.896105 2.128171 14 C 4.297308 5.020824 5.093276 6.033074 1.461760 15 H 4.928263 5.817193 6.002454 6.765864 2.181250 16 C 3.708964 4.487689 4.372544 5.520204 2.439761 17 H 3.938771 4.940563 4.831682 5.894922 3.444604 18 C 3.908961 3.772546 3.345404 4.848762 2.502207 19 H 3.422823 2.927707 2.478629 3.947199 3.202924 20 H 4.873070 4.599444 3.981354 5.638175 3.227205 21 C 3.418137 3.772791 3.345550 4.849051 2.918239 22 H 2.534393 2.928556 2.478898 3.948067 3.685700 23 H 4.294533 4.600417 3.982369 5.639269 3.706586 11 12 13 14 15 11 H 0.000000 12 C 2.129522 0.000000 13 H 2.495525 1.089065 0.000000 14 C 2.181249 2.439763 3.444604 0.000000 15 H 2.445902 3.388760 4.301511 1.087440 0.000000 16 C 3.388756 2.841004 3.929923 1.341481 2.129522 17 H 4.301508 3.929925 5.018733 2.128172 2.495527 18 C 3.500864 1.499166 2.190622 2.918235 4.003666 19 H 4.118196 2.123298 2.503269 3.684871 4.744839 20 H 4.142778 2.131796 2.501154 3.707394 4.768115 21 C 4.003668 2.574937 3.541353 2.502213 3.500868 22 H 4.745831 3.311396 4.203668 3.203431 4.118634 23 H 4.767145 3.318308 4.204898 3.226719 4.142357 16 17 18 19 20 16 C 0.000000 17 H 1.089066 0.000000 18 C 2.574940 3.541359 0.000000 19 H 3.310692 4.202871 1.113622 0.000000 20 H 3.319018 4.205709 1.109759 1.773551 0.000000 21 C 1.499168 2.190620 1.542697 2.178318 2.178147 22 H 2.123353 2.502879 2.178286 2.271908 2.883831 23 H 2.131738 2.501523 2.178166 2.884609 2.277046 21 22 23 21 C 0.000000 22 H 1.113605 0.000000 23 H 1.109767 1.773553 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): 1.7832369 0.8061219 0.7732426 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 364.4639074354 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000245 0.000000 -0.000118 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580015628437E-01 A.U. after 10 cycles NFock= 9 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=1.18D-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 8 0.000448798 0.000005434 -0.000013989 2 6 0.000186517 0.000000908 0.000147561 3 1 0.000010975 -0.000002013 0.000021412 4 6 0.000186406 -0.000001031 0.000147700 5 1 0.000010965 0.000001996 0.000021444 6 8 0.000449115 -0.000005319 -0.000014494 7 6 0.000425565 0.000000101 -0.000094036 8 1 0.000048333 0.000000019 -0.000009419 9 1 0.000027669 0.000000005 -0.000019109 10 6 -0.000455609 -0.000009366 0.000107476 11 1 -0.000046676 0.000002193 0.000023645 12 6 -0.000286766 0.000013451 -0.000022443 13 1 -0.000023748 0.000001415 -0.000001082 14 6 -0.000454613 0.000009375 0.000106889 15 1 -0.000046551 -0.000002130 0.000023406 16 6 -0.000285847 -0.000013420 -0.000023294 17 1 -0.000023564 -0.000001401 -0.000001240 18 6 -0.000080200 -0.000005830 -0.000157432 19 1 -0.000016040 0.000001980 -0.000028200 20 1 0.000011477 0.000001743 -0.000015440 21 6 -0.000081338 0.000005447 -0.000156438 22 1 -0.000015823 -0.000001741 -0.000027812 23 1 0.000010955 -0.000001812 -0.000015103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455609 RMS 0.000141724 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011925009 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.56371 # 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 8 0 1.995304 -1.166370 -0.256764 2 6 0 1.108117 0.673007 -1.227191 3 1 0 0.599564 1.450522 -1.754606 4 6 0 1.107690 -0.671426 -1.228184 5 1 0 0.598639 -1.447843 -1.756734 6 8 0 1.996051 1.165960 -0.255060 7 6 0 2.606633 -0.000856 0.369105 8 1 0 2.346661 -0.001550 1.434923 9 1 0 3.678413 -0.001025 0.131073 10 6 0 -2.291114 -0.729872 -0.615084 11 1 0 -2.822318 -1.221134 -1.426899 12 6 0 -1.674597 -1.420448 0.355778 13 1 0 -1.674502 -2.509323 0.376068 14 6 0 -2.290279 0.731889 -0.614187 15 1 0 -2.820660 1.224755 -1.425566 16 6 0 -1.673269 1.420564 0.357711 17 1 0 -1.671942 2.509413 0.379349 18 6 0 -0.929563 -0.772410 1.483807 19 1 0 0.122270 -1.136857 1.451369 20 1 0 -1.347698 -1.140462 2.443642 21 6 0 -0.929492 0.770290 1.485287 22 1 0 0.122405 1.134664 1.454773 23 1 0 -1.348725 1.136562 2.445335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261004 0.000000 3 H 3.322611 1.068326 0.000000 4 C 1.405875 1.344433 2.244544 0.000000 5 H 2.068771 2.244546 2.898366 1.068327 0.000000 6 O 2.332331 1.405870 2.068765 2.261005 3.322613 7 C 1.457346 2.290808 3.262663 2.290813 3.262668 8 H 2.083762 3.012619 3.915859 3.012627 3.915868 9 H 2.083579 2.984229 3.891283 2.984230 3.891286 10 C 4.323460 3.727938 3.795873 3.454154 3.188969 11 H 4.957993 4.367604 4.353666 3.973239 3.444290 12 C 3.729335 3.825159 4.227055 3.288022 3.103395 13 H 3.958721 4.521131 5.039000 3.700281 3.292834 14 C 4.700783 3.453742 3.188758 3.727262 3.795062 15 H 5.502462 3.972287 3.443424 4.366509 4.352478 16 C 4.530809 3.287379 3.102990 3.824293 4.226133 17 H 5.231129 3.698931 3.291619 4.519763 5.037685 18 C 3.426316 3.686581 4.215089 3.393449 3.645918 19 H 2.535122 3.379672 4.147362 2.892694 3.258154 20 H 4.297503 4.774381 5.303802 4.441985 4.639599 21 C 3.916609 3.393943 3.646592 3.686676 4.214973 22 H 3.425181 2.894424 3.259994 3.380977 4.148484 23 H 4.877229 4.442792 4.640464 4.774677 5.303655 6 7 8 9 10 6 O 0.000000 7 C 1.457344 0.000000 8 H 2.083758 1.097067 0.000000 9 H 2.083577 1.097894 1.863757 0.000000 10 C 4.701445 5.048566 5.122689 6.059969 0.000000 11 H 5.503463 5.847069 6.032889 6.795251 1.087455 12 C 4.531698 4.510471 4.398675 5.542560 1.341477 13 H 5.232493 4.961912 4.855909 5.916526 2.128154 14 C 4.323195 5.048120 5.122303 6.059526 1.461762 15 H 4.957242 5.846236 6.032199 6.794381 2.181254 16 C 3.728836 4.509780 4.398025 5.541911 2.439762 17 H 3.957463 4.960620 4.854723 5.915255 3.444596 18 C 3.916651 3.787154 3.366045 4.863987 2.502194 19 H 3.424313 2.938342 2.497420 3.959728 3.203169 20 H 4.876806 4.608594 3.995363 5.648724 3.227139 21 C 3.426976 3.787440 3.366222 4.864320 2.918229 22 H 2.536742 2.939297 2.497737 3.960702 3.685903 23 H 4.298898 4.609697 3.996511 5.649958 3.706459 11 12 13 14 15 11 H 0.000000 12 C 2.129536 0.000000 13 H 2.495516 1.089064 0.000000 14 C 2.181254 2.439764 3.444596 0.000000 15 H 2.445890 3.388767 4.301500 1.087455 0.000000 16 C 3.388763 2.841013 3.929930 1.341477 2.129536 17 H 4.301497 3.929932 5.018737 2.128155 2.495519 18 C 3.500869 1.499159 2.190636 2.918226 4.003669 19 H 4.118510 2.123553 2.503662 3.684986 4.744977 20 H 4.142717 2.131768 2.501089 3.707355 4.768086 21 C 4.003672 2.574938 3.541365 2.502200 3.500874 22 H 4.746073 3.311435 4.203703 3.203727 4.118993 23 H 4.767012 3.318244 4.204815 3.226601 4.142251 16 17 18 19 20 16 C 0.000000 17 H 1.089065 0.000000 18 C 2.574942 3.541372 0.000000 19 H 3.310657 4.202821 1.113655 0.000000 20 H 3.319030 4.205714 1.109767 1.773535 0.000000 21 C 1.499162 2.190634 1.542701 2.178202 2.178145 22 H 2.123612 2.503229 2.178166 2.271523 2.883620 23 H 2.131703 2.501497 2.178166 2.884481 2.277025 21 22 23 21 C 0.000000 22 H 1.113636 0.000000 23 H 1.109777 1.773538 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): 1.7888788 0.8002518 0.7668014 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 364.1365050385 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580870044490E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 8 0.000404645 0.000006129 -0.000004692 2 6 0.000163280 0.000000917 0.000148477 3 1 0.000009578 -0.000002186 0.000021448 4 6 0.000163165 -0.000000953 0.000148579 5 1 0.000009567 0.000002179 0.000021473 6 8 0.000404947 -0.000005963 -0.000005130 7 6 0.000391565 0.000000103 -0.000087622 8 1 0.000045789 0.000000017 -0.000010116 9 1 0.000023621 0.000000005 -0.000018309 10 6 -0.000421846 -0.000010685 0.000103081 11 1 -0.000042880 0.000002458 0.000023950 12 6 -0.000259468 0.000015319 -0.000028366 13 1 -0.000021280 0.000001592 -0.000001587 14 6 -0.000420742 0.000010650 0.000102429 15 1 -0.000042757 -0.000002384 0.000023671 16 6 -0.000258429 -0.000015329 -0.000029394 17 1 -0.000021074 -0.000001580 -0.000001775 18 6 -0.000060640 -0.000006404 -0.000159514 19 1 -0.000015418 0.000002017 -0.000027607 20 1 0.000012900 0.000001943 -0.000016831 21 6 -0.000061744 0.000005924 -0.000158512 22 1 -0.000015132 -0.000001773 -0.000027217 23 1 0.000012353 -0.000001996 -0.000016437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421846 RMS 0.000130203 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014377410 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.82139 # 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 8 0 2.006194 -1.166362 -0.256623 2 6 0 1.113548 0.673005 -1.222029 3 1 0 0.602058 1.450498 -1.746681 4 6 0 1.113117 -0.671424 -1.223018 5 1 0 0.601125 -1.447821 -1.748803 6 8 0 2.006950 1.165957 -0.254929 7 6 0 2.620707 -0.000852 0.366176 8 1 0 2.365953 -0.001543 1.433256 9 1 0 3.691273 -0.001022 0.122767 10 6 0 -2.306530 -0.729874 -0.611869 11 1 0 -2.843040 -1.221128 -1.420210 12 6 0 -1.683627 -1.420453 0.354901 13 1 0 -1.683505 -2.509326 0.375224 14 6 0 -2.305653 0.731890 -0.610999 15 1 0 -2.841285 1.224751 -1.418943 16 6 0 -1.682249 1.420566 0.356805 17 1 0 -1.680836 2.509414 0.378437 18 6 0 -0.931387 -0.772415 1.478130 19 1 0 0.120333 -1.136660 1.439261 20 1 0 -1.343432 -1.140479 2.440603 21 6 0 -0.931356 0.770288 1.479645 22 1 0 0.120419 1.134525 1.442846 23 1 0 -1.344644 1.136504 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260994 0.000000 3 H 3.322623 1.068353 0.000000 4 C 1.405869 1.344429 2.244539 0.000000 5 H 2.068825 2.244542 2.898319 1.068353 0.000000 6 O 2.332319 1.405863 2.068819 2.260995 3.322624 7 C 1.457367 2.290852 3.262748 2.290858 3.262754 8 H 2.083728 3.012320 3.915578 3.012330 3.915589 9 H 2.083614 2.984536 3.891658 2.984538 3.891660 10 C 4.349288 3.746638 3.808111 3.474321 3.203518 11 H 4.987184 4.391082 4.371827 3.999030 3.467223 12 C 3.748773 3.833204 4.228872 3.297370 3.105867 13 H 3.977017 4.527908 5.040485 3.708552 3.295120 14 C 4.724507 3.473868 3.203272 3.745910 3.807242 15 H 5.528694 3.997987 3.466263 4.389893 4.370541 16 C 4.546768 3.296671 3.105416 3.832275 4.227886 17 H 5.244885 3.707083 3.293787 4.526429 5.039067 18 C 3.434231 3.682642 4.206210 3.389158 3.635638 19 H 2.536411 3.368060 4.132273 2.879200 3.239095 20 H 4.300662 4.768683 5.294473 4.435850 4.628918 21 C 3.923575 3.389710 3.636375 3.682769 4.206112 22 H 3.426138 2.881122 3.241126 3.369530 4.133547 23 H 4.880112 4.436761 4.629883 4.769041 5.294346 6 7 8 9 10 6 O 0.000000 7 C 1.457364 0.000000 8 H 2.083725 1.097069 0.000000 9 H 2.083612 1.097889 1.863828 0.000000 10 C 4.725219 5.075993 5.152195 6.086425 0.000000 11 H 5.529779 5.876460 6.063273 6.823979 1.087469 12 C 4.547721 4.532403 4.424393 5.564011 1.341474 13 H 5.246356 4.981843 4.879193 5.936630 2.128136 14 C 4.348993 5.075510 5.151777 6.085943 1.461765 15 H 4.986358 5.875551 6.062522 6.823028 2.181259 16 C 3.748231 4.531660 4.423696 5.563311 2.439764 17 H 3.975651 4.980447 4.877915 5.935252 3.444588 18 C 3.923596 3.801200 3.386548 4.878631 2.502184 19 H 3.425150 2.948465 2.516216 3.971706 3.203479 20 H 4.879610 4.616968 4.008923 5.658532 3.227032 21 C 3.434959 3.801529 3.386757 4.879010 2.918223 22 H 2.538194 2.949532 2.516579 3.972792 3.686180 23 H 4.302221 4.618212 4.010219 5.659918 3.706285 11 12 13 14 15 11 H 0.000000 12 C 2.129552 0.000000 13 H 2.495508 1.089063 0.000000 14 C 2.181259 2.439766 3.444588 0.000000 15 H 2.445880 3.388776 4.301491 1.087468 0.000000 16 C 3.388771 2.841020 3.929936 1.341474 2.129552 17 H 4.301487 3.929938 5.018742 2.128137 2.495511 18 C 3.500877 1.499154 2.190650 2.918219 4.003676 19 H 4.118894 2.123828 2.504040 3.685167 4.745184 20 H 4.142608 2.131729 2.501036 3.707278 4.768015 21 C 4.003678 2.574938 3.541377 2.502191 3.500882 22 H 4.746397 3.311513 4.203762 3.204094 4.119426 23 H 4.766825 3.318159 4.204725 3.226437 4.142093 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 2.574943 3.541384 0.000000 19 H 3.310652 4.202786 1.113687 0.000000 20 H 3.319030 4.205721 1.109777 1.773501 0.000000 21 C 1.499157 2.190647 1.542704 2.178103 2.178137 22 H 2.123892 2.503559 2.178064 2.271189 2.883405 23 H 2.131658 2.501489 2.178159 2.884358 2.276984 21 22 23 21 C 0.000000 22 H 1.113667 0.000000 23 H 1.109788 1.773506 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): 1.7948783 0.7945984 0.7605296 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 363.8259477203 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000210 0.000000 -0.000154 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581657547474E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-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 8 0.000365185 0.000006619 0.000001631 2 6 0.000145112 0.000000936 0.000145028 3 1 0.000008641 -0.000002292 0.000020924 4 6 0.000145006 -0.000000868 0.000145086 5 1 0.000008632 0.000002294 0.000020940 6 8 0.000365481 -0.000006403 0.000001291 7 6 0.000358462 0.000000102 -0.000080885 8 1 0.000042892 0.000000015 -0.000010630 9 1 0.000019983 0.000000006 -0.000017147 10 6 -0.000389170 -0.000011886 0.000099330 11 1 -0.000039080 0.000002692 0.000024114 12 6 -0.000235350 0.000016980 -0.000032047 13 1 -0.000019105 0.000001748 -0.000001907 14 6 -0.000387959 0.000011804 0.000098614 15 1 -0.000038964 -0.000002606 0.000023796 16 6 -0.000234204 -0.000017031 -0.000033273 17 1 -0.000018882 -0.000001741 -0.000002125 18 6 -0.000046315 -0.000006880 -0.000157922 19 1 -0.000015076 0.000002024 -0.000026534 20 1 0.000013669 0.000002110 -0.000017827 21 6 -0.000047346 0.000006299 -0.000156930 22 1 -0.000014719 -0.000001779 -0.000026150 23 1 0.000013106 -0.000002144 -0.000017377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389170 RMS 0.000119571 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016949643 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 11.07909 # 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 8 0 2.016900 -1.166352 -0.256320 2 6 0 1.118793 0.673005 -1.216642 3 1 0 0.604354 1.450476 -1.738492 4 6 0 1.118358 -0.671419 -1.217630 5 1 0 0.603414 -1.447794 -1.740609 6 8 0 2.017666 1.165954 -0.254633 7 6 0 2.634704 -0.000848 0.363275 8 1 0 2.385380 -0.001537 1.431639 9 1 0 3.703983 -0.001018 0.114287 10 6 0 -2.322035 -0.729877 -0.608578 11 1 0 -2.864026 -1.221125 -1.413277 12 6 0 -1.692500 -1.420458 0.353881 13 1 0 -1.692300 -2.509331 0.374206 14 6 0 -2.321109 0.731890 -0.607741 15 1 0 -2.862159 1.224747 -1.412088 16 6 0 -1.691062 1.420566 0.355748 17 1 0 -1.689502 2.509414 0.377335 18 6 0 -0.932866 -0.772421 1.472116 19 1 0 0.118683 -1.136490 1.426670 20 1 0 -1.338649 -1.140487 2.437259 21 6 0 -0.932877 0.770286 1.473667 22 1 0 0.118723 1.134412 1.430450 23 1 0 -1.340058 1.136433 2.438963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260984 0.000000 3 H 3.322635 1.068379 0.000000 4 C 1.405864 1.344425 2.244534 0.000000 5 H 2.068881 2.244537 2.898271 1.068379 0.000000 6 O 2.332306 1.405857 2.068874 2.260986 3.322637 7 C 1.457387 2.290895 3.262833 2.290901 3.262839 8 H 2.083693 3.012083 3.915370 3.012094 3.915383 9 H 2.083650 2.984776 3.891956 2.984777 3.891957 10 C 4.375038 3.765252 3.820261 3.494377 3.217942 11 H 5.016472 4.414663 4.390089 4.024903 3.490225 12 C 3.767833 3.840899 4.230346 3.306302 3.107870 13 H 3.994912 4.534347 5.041644 3.716404 3.296908 14 C 4.748172 3.493873 3.217654 3.764462 3.819325 15 H 5.555031 4.023754 3.489155 4.413363 4.388690 16 C 4.562429 3.305532 3.107358 3.839891 4.229282 17 H 5.258344 3.714792 3.295428 4.532735 5.040104 18 C 3.441482 3.678041 4.196704 3.384148 3.624623 19 H 2.537041 3.355830 4.116615 2.864955 3.219244 20 H 4.302993 4.762223 5.284434 4.428896 4.617427 21 C 3.929963 3.384757 3.625425 3.678200 4.196623 22 H 3.426628 2.867077 3.221478 3.357472 4.118049 23 H 4.882268 4.429917 4.618495 4.762648 5.284330 6 7 8 9 10 6 O 0.000000 7 C 1.457385 0.000000 8 H 2.083689 1.097071 0.000000 9 H 2.083648 1.097885 1.863901 0.000000 10 C 4.748943 5.103454 5.181962 6.112827 0.000000 11 H 5.556215 5.906035 6.094031 6.852799 1.087482 12 C 4.563458 4.554127 4.450169 5.585180 1.341472 13 H 5.259944 5.001557 4.902517 5.956430 2.128118 14 C 4.374708 5.102926 5.181508 6.112299 1.461768 15 H 5.015561 5.905040 6.093211 6.851754 2.181265 16 C 3.767235 4.553320 4.449416 5.584417 2.439766 17 H 3.993415 5.000036 4.901132 5.954925 3.444580 18 C 3.929962 3.814763 3.406855 4.892763 2.502177 19 H 3.425517 2.958185 2.534967 3.983217 3.203853 20 H 4.881680 4.624686 4.022048 5.667691 3.226883 21 C 3.442278 3.815135 3.407097 4.893188 2.918218 22 H 2.538993 2.959364 2.535373 3.984416 3.686531 23 H 4.304724 4.626081 4.023502 5.669238 3.706063 11 12 13 14 15 11 H 0.000000 12 C 2.129567 0.000000 13 H 2.495498 1.089062 0.000000 14 C 2.181264 2.439769 3.444580 0.000000 15 H 2.445873 3.388784 4.301482 1.087482 0.000000 16 C 3.388779 2.841025 3.929940 1.341471 2.129567 17 H 4.301478 3.929943 5.018746 2.128120 2.495501 18 C 3.500886 1.499148 2.190663 2.918215 4.003684 19 H 4.119347 2.124123 2.504403 3.685412 4.745461 20 H 4.142451 2.131679 2.500998 3.707162 4.767902 21 C 4.003686 2.574938 3.541387 2.502184 3.500892 22 H 4.746802 3.311629 4.203845 3.204532 4.119931 23 H 4.766583 3.318053 4.204627 3.226225 4.141882 16 17 18 19 20 16 C 0.000000 17 H 1.089063 0.000000 18 C 2.574943 3.541395 0.000000 19 H 3.310678 4.202767 1.113718 0.000000 20 H 3.319017 4.205729 1.109789 1.773449 0.000000 21 C 1.499151 2.190660 1.542707 2.178022 2.178121 22 H 2.124192 2.503868 2.177978 2.270905 2.883186 23 H 2.131601 2.501499 2.178147 2.884240 2.276921 21 22 23 21 C 0.000000 22 H 1.113696 0.000000 23 H 1.109800 1.773456 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): 1.8011648 0.7891170 0.7544009 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 363.5284965108 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582381733149E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.67D-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 8 0.000329671 0.000006881 0.000005438 2 6 0.000131120 0.000000962 0.000137770 3 1 0.000008063 -0.000002322 0.000019894 4 6 0.000131022 -0.000000773 0.000137757 5 1 0.000008055 0.000002337 0.000019896 6 8 0.000329947 -0.000006617 0.000005218 7 6 0.000326230 0.000000094 -0.000073860 8 1 0.000039693 0.000000010 -0.000010882 9 1 0.000016803 0.000000008 -0.000015706 10 6 -0.000357272 -0.000012926 0.000095890 11 1 -0.000035280 0.000002890 0.000024089 12 6 -0.000213894 0.000018376 -0.000033755 13 1 -0.000017179 0.000001880 -0.000002065 14 6 -0.000355966 0.000012792 0.000095124 15 1 -0.000035174 -0.000002788 0.000023733 16 6 -0.000212647 -0.000018480 -0.000035186 17 1 -0.000016944 -0.000001877 -0.000002316 18 6 -0.000036515 -0.000007236 -0.000152971 19 1 -0.000014921 0.000002000 -0.000025038 20 1 0.000013843 0.000002239 -0.000018419 21 6 -0.000037439 0.000006565 -0.000152023 22 1 -0.000014494 -0.000001761 -0.000024669 23 1 0.000013277 -0.000002252 -0.000017918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357272 RMS 0.000109565 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019690757 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.33679 # 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 8 0 2.027468 -1.166341 -0.255905 2 6 0 1.123975 0.673009 -1.211154 3 1 0 0.606623 1.450457 -1.730203 4 6 0 1.123537 -0.671412 -1.212143 5 1 0 0.605675 -1.447763 -1.732323 6 8 0 2.028244 1.165952 -0.254221 7 6 0 2.648593 -0.000844 0.360422 8 1 0 2.404786 -0.001534 1.430061 9 1 0 3.716535 -0.001014 0.105781 10 6 0 -2.337615 -0.729882 -0.605192 11 1 0 -2.885212 -1.221125 -1.406106 12 6 0 -1.701264 -1.420465 0.352771 13 1 0 -1.700938 -2.509337 0.373067 14 6 0 -2.336632 0.731889 -0.604394 15 1 0 -2.883217 1.224742 -1.405009 16 6 0 -1.699755 1.420564 0.354591 17 1 0 -1.697986 2.509412 0.376094 18 6 0 -0.934118 -0.772428 1.465858 19 1 0 0.117204 -1.136346 1.413750 20 1 0 -1.333520 -1.140485 2.433678 21 6 0 -0.934169 0.770281 1.467446 22 1 0 0.117202 1.134321 1.417734 23 1 0 -1.335136 1.136351 2.435386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260975 0.000000 3 H 3.322648 1.068405 0.000000 4 C 1.405858 1.344421 2.244529 0.000000 5 H 2.068938 2.244533 2.898221 1.068405 0.000000 6 O 2.332293 1.405851 2.068931 2.260977 3.322649 7 C 1.457408 2.290936 3.262917 2.290943 3.262924 8 H 2.083656 3.011893 3.915219 3.011906 3.915233 9 H 2.083687 2.984961 3.892192 2.984962 3.892192 10 C 4.400733 3.783901 3.832502 3.514453 3.232451 11 H 5.045829 4.438393 4.408549 4.050910 3.513414 12 C 3.786623 3.848438 4.231704 3.315047 3.109717 13 H 4.012512 4.540618 5.042673 3.724045 3.298495 14 C 4.771802 3.513891 3.232111 3.783038 3.831486 15 H 5.581447 4.049639 3.512219 4.436967 4.407016 16 C 4.577879 3.314189 3.109122 3.847336 4.230547 17 H 5.271584 3.722257 3.296832 4.538847 5.040984 18 C 3.448279 3.673069 4.186874 3.378733 3.613227 19 H 2.537273 3.343273 4.100673 2.850295 3.198963 20 H 4.304738 4.755297 5.273997 4.421444 4.605482 21 C 3.935954 3.379396 3.614089 3.673258 4.186808 22 H 3.426839 2.852623 3.201404 3.345091 4.102271 23 H 4.883906 4.422575 4.606650 4.755790 5.273916 6 7 8 9 10 6 O 0.000000 7 C 1.457405 0.000000 8 H 2.083653 1.097073 0.000000 9 H 2.083684 1.097880 1.863975 0.000000 10 C 4.772640 5.130905 5.211824 6.139175 0.000000 11 H 5.582744 5.935715 6.124976 6.881681 1.087495 12 C 4.578998 4.575658 4.475887 5.606103 1.341469 13 H 5.273332 5.021068 4.925777 5.975963 2.128099 14 C 4.400361 5.130326 5.211330 6.138593 1.461771 15 H 5.044821 5.934622 6.124080 6.880530 2.181272 16 C 3.785955 4.574776 4.475071 5.605265 2.439768 17 H 4.010857 5.019401 4.924270 5.974308 3.444572 18 C 3.935934 3.827944 3.426929 4.906472 2.502171 19 H 3.425606 2.967625 2.553644 3.994364 3.204290 20 H 4.883227 4.631890 4.034772 5.676315 3.226691 21 C 3.449141 3.828357 3.427202 4.906941 2.918215 22 H 2.539393 2.968914 2.554087 3.995674 3.686951 23 H 4.306644 4.633443 4.036394 5.678031 3.705793 11 12 13 14 15 11 H 0.000000 12 C 2.129582 0.000000 13 H 2.495486 1.089061 0.000000 14 C 2.181271 2.439771 3.444572 0.000000 15 H 2.445868 3.388794 4.301475 1.087494 0.000000 16 C 3.388788 2.841030 3.929945 1.341469 2.129582 17 H 4.301470 3.929948 5.018751 2.128101 2.495491 18 C 3.500896 1.499142 2.190675 2.918212 4.003693 19 H 4.119864 2.124436 2.504749 3.685718 4.745805 20 H 4.142245 2.131619 2.500974 3.707007 4.767744 21 C 4.003694 2.574937 3.541397 2.502179 3.500903 22 H 4.747282 3.311781 4.203951 3.205036 4.120506 23 H 4.766286 3.317927 4.204522 3.225964 4.141618 16 17 18 19 20 16 C 0.000000 17 H 1.089062 0.000000 18 C 2.574943 3.541407 0.000000 19 H 3.310732 4.202761 1.113746 0.000000 20 H 3.318992 4.205739 1.109803 1.773378 0.000000 21 C 1.499145 2.190672 1.542710 2.177956 2.178099 22 H 2.124510 2.504157 2.177908 2.270670 2.882963 23 H 2.131533 2.501528 2.178127 2.884126 2.276837 21 22 23 21 C 0.000000 22 H 1.113721 0.000000 23 H 1.109815 1.773388 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): 1.8076634 0.7837590 0.7483855 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 363.2400246955 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583044913750E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=7.21D-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 8 0.000297424 0.000006904 0.000007164 2 6 0.000120428 0.000000991 0.000127299 3 1 0.000007746 -0.000002278 0.000018423 4 6 0.000120338 -0.000000674 0.000127225 5 1 0.000007738 0.000002303 0.000018412 6 8 0.000297676 -0.000006594 0.000007116 7 6 0.000294852 0.000000086 -0.000066582 8 1 0.000036245 0.000000006 -0.000010822 9 1 0.000014102 0.000000008 -0.000014067 10 6 -0.000325946 -0.000013774 0.000092475 11 1 -0.000031493 0.000003042 0.000023842 12 6 -0.000194618 0.000019477 -0.000033755 13 1 -0.000015465 0.000001983 -0.000002084 14 6 -0.000324566 0.000013590 0.000091670 15 1 -0.000031399 -0.000002927 0.000023447 16 6 -0.000193285 -0.000019636 -0.000035404 17 1 -0.000015219 -0.000001988 -0.000002367 18 6 -0.000030482 -0.000007472 -0.000145065 19 1 -0.000014873 0.000001948 -0.000023196 20 1 0.000013504 0.000002328 -0.000018617 21 6 -0.000031270 0.000006715 -0.000144186 22 1 -0.000014383 -0.000001720 -0.000022852 23 1 0.000012948 -0.000002318 -0.000018076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325946 RMS 0.000099995 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022464872 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.59450 # 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 8 0 2.037945 -1.166329 -0.255428 2 6 0 1.129218 0.673017 -1.205686 3 1 0 0.609035 1.450443 -1.721984 4 6 0 1.128776 -0.671401 -1.206679 5 1 0 0.608081 -1.447727 -1.724115 6 8 0 2.038730 1.165952 -0.253741 7 6 0 2.662352 -0.000840 0.357639 8 1 0 2.424026 -0.001534 1.428514 9 1 0 3.728936 -0.001009 0.097390 10 6 0 -2.353263 -0.729889 -0.601690 11 1 0 -2.906541 -1.221128 -1.398709 12 6 0 -1.709975 -1.420473 0.351625 13 1 0 -1.709476 -2.509345 0.371861 14 6 0 -2.352216 0.731886 -0.600939 15 1 0 -2.904403 1.224737 -1.397718 16 6 0 -1.708381 1.420561 0.353386 17 1 0 -1.706347 2.509410 0.374763 18 6 0 -0.935259 -0.772437 1.459449 19 1 0 0.115779 -1.136227 1.400649 20 1 0 -1.328214 -1.140472 2.429931 21 6 0 -0.935347 0.770275 1.461071 22 1 0 0.115741 1.134250 1.404845 23 1 0 -1.330045 1.136258 2.431637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260966 0.000000 3 H 3.322659 1.068431 0.000000 4 C 1.405852 1.344419 2.244525 0.000000 5 H 2.068994 2.244529 2.898171 1.068431 0.000000 6 O 2.332281 1.405844 2.068986 2.260968 3.322661 7 C 1.457429 2.290975 3.262999 2.290982 3.263006 8 H 2.083619 3.011736 3.915108 3.011750 3.915125 9 H 2.083723 2.985105 3.892380 2.985106 3.892379 10 C 4.426408 3.802714 3.845013 3.534690 3.247258 11 H 5.075238 4.462331 4.427310 4.077114 3.536920 12 C 3.805261 3.856026 4.233181 3.323842 3.111723 13 H 4.029932 4.546896 5.043768 3.731689 3.300184 14 C 4.795426 3.534058 3.246856 3.801768 3.843903 15 H 5.607925 4.075705 3.535582 4.460758 4.425623 16 C 4.593214 3.322874 3.111024 3.854810 4.231912 17 H 5.284687 3.729690 3.298296 4.544935 5.041904 18 C 3.454836 3.668016 4.177027 3.373230 3.601803 19 H 2.537365 3.330676 4.084728 2.835557 3.178606 20 H 4.306141 4.748202 5.263475 4.413814 4.593445 21 C 3.941734 3.373941 3.602719 3.668232 4.176974 22 H 3.426958 2.838088 3.181255 3.332668 4.086489 23 H 4.885241 4.415052 4.594705 4.748766 5.263419 6 7 8 9 10 6 O 0.000000 7 C 1.457426 0.000000 8 H 2.083616 1.097075 0.000000 9 H 2.083719 1.097876 1.864050 0.000000 10 C 4.796342 5.158316 5.241634 6.165479 0.000000 11 H 5.609351 5.965437 6.155936 6.910613 1.087507 12 C 4.594437 4.597025 4.501449 5.626834 1.341467 13 H 5.286609 5.040405 4.948886 5.995282 2.128080 14 C 4.425988 5.157678 5.241094 6.164836 1.461776 15 H 5.074121 5.964233 6.154956 6.909341 2.181279 16 C 3.804507 4.596053 4.500560 5.625905 2.439770 17 H 4.028089 5.038569 4.947242 5.993450 3.444564 18 C 3.941698 3.840853 3.446744 4.919859 2.502167 19 H 3.425606 2.976913 2.572219 4.005260 3.204784 20 H 4.884465 4.638725 4.047137 5.684531 3.226457 21 C 3.455760 3.841304 3.447047 4.920370 2.918212 22 H 2.539646 2.978305 2.572692 4.006674 3.687435 23 H 4.308222 4.640441 4.048935 5.686420 3.705476 11 12 13 14 15 11 H 0.000000 12 C 2.129596 0.000000 13 H 2.495473 1.089060 0.000000 14 C 2.181279 2.439774 3.444565 0.000000 15 H 2.445865 3.388804 4.301467 1.087506 0.000000 16 C 3.388797 2.841034 3.929949 1.341466 2.129596 17 H 4.301463 3.929952 5.018756 2.128082 2.495479 18 C 3.500906 1.499136 2.190687 2.918210 4.003702 19 H 4.120441 2.124764 2.505077 3.686081 4.746209 20 H 4.141993 2.131548 2.500964 3.706814 4.767544 21 C 4.003703 2.574936 3.541407 2.502174 3.500913 22 H 4.747832 3.311966 4.204076 3.205601 4.121143 23 H 4.765938 3.317781 4.204410 3.225657 4.141303 16 17 18 19 20 16 C 0.000000 17 H 1.089061 0.000000 18 C 2.574943 3.541417 0.000000 19 H 3.310813 4.202767 1.113769 0.000000 20 H 3.318954 4.205750 1.109819 1.773289 0.000000 21 C 1.499140 2.190684 1.542713 2.177904 2.178070 22 H 2.124844 2.504423 2.177851 2.270481 2.882736 23 H 2.131453 2.501575 2.178101 2.884014 2.276732 21 22 23 21 C 0.000000 22 H 1.113743 0.000000 23 H 1.109833 1.773302 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): 1.8142959 0.7784749 0.7424520 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 362.9562557223 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583648647394E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-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=5.89D-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=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000267858 0.000006697 0.000007290 2 6 0.000112167 0.000001014 0.000114315 3 1 0.000007594 -0.000002157 0.000016601 4 6 0.000112090 -0.000000563 0.000114167 5 1 0.000007583 0.000002196 0.000016569 6 8 0.000268082 -0.000006343 0.000007437 7 6 0.000264342 0.000000067 -0.000059108 8 1 0.000032614 -0.000000001 -0.000010426 9 1 0.000011874 0.000000010 -0.000012294 10 6 -0.000295116 -0.000014402 0.000088859 11 1 -0.000027741 0.000003149 0.000023353 12 6 -0.000177088 0.000020257 -0.000032339 13 1 -0.000013926 0.000002053 -0.000001985 14 6 -0.000293657 0.000014169 0.000088013 15 1 -0.000027665 -0.000003020 0.000022925 16 6 -0.000175689 -0.000020479 -0.000034208 17 1 -0.000013674 -0.000002065 -0.000002302 18 6 -0.000027400 -0.000007586 -0.000134717 19 1 -0.000014865 0.000001876 -0.000021097 20 1 0.000012752 0.000002376 -0.000018455 21 6 -0.000028035 0.000006759 -0.000133930 22 1 -0.000014318 -0.000001666 -0.000020785 23 1 0.000012218 -0.000002343 -0.000017882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295116 RMS 0.000090751 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025272921 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.85221 # 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 8 0 2.048380 -1.166316 -0.254938 2 6 0 1.134643 0.673031 -1.200356 3 1 0 0.611757 1.450436 -1.714000 4 6 0 1.134197 -0.671386 -1.201359 5 1 0 0.610796 -1.447684 -1.716151 6 8 0 2.049174 1.165954 -0.253238 7 6 0 2.675960 -0.000837 0.354949 8 1 0 2.442962 -0.001538 1.426998 9 1 0 3.741196 -0.001004 0.089259 10 6 0 -2.368975 -0.729899 -0.598055 11 1 0 -2.927962 -1.221135 -1.391099 12 6 0 -1.718687 -1.420482 0.350495 13 1 0 -1.717977 -2.509355 0.370644 14 6 0 -2.367853 0.731880 -0.597360 15 1 0 -2.925663 1.224729 -1.390229 16 6 0 -1.716992 1.420555 0.352183 17 1 0 -1.714641 2.509405 0.373396 18 6 0 -0.936401 -0.772447 1.452978 19 1 0 0.114297 -1.136134 1.387503 20 1 0 -1.322890 -1.140448 2.426087 21 6 0 -0.936522 0.770268 1.454633 22 1 0 0.114231 1.134196 1.391917 23 1 0 -1.324939 1.136158 2.427786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260957 0.000000 3 H 3.322671 1.068456 0.000000 4 C 1.405845 1.344417 2.244521 0.000000 5 H 2.069048 2.244525 2.898121 1.068456 0.000000 6 O 2.332270 1.405835 2.069039 2.260958 3.322672 7 C 1.457450 2.291010 3.263078 2.291018 3.263085 8 H 2.083581 3.011599 3.915023 3.011614 3.915043 9 H 2.083758 2.985222 3.892533 2.985222 3.892530 10 C 4.452102 3.821821 3.857973 3.555223 3.262574 11 H 5.104689 4.486536 4.446478 4.103579 3.560870 12 C 3.823865 3.863862 4.235006 3.332918 3.114203 13 H 4.047290 4.553357 5.045131 3.739548 3.302279 14 C 4.819079 3.554511 3.262098 3.820776 3.856753 15 H 5.634456 4.102013 3.559370 4.484796 4.444611 16 C 4.608528 3.331816 3.113371 3.862511 4.233604 17 H 5.297741 3.737296 3.300115 4.551172 5.043057 18 C 3.461362 3.663169 4.167463 3.367951 3.590702 19 H 2.537557 3.318312 4.069045 2.821062 3.158519 20 H 4.307438 4.741230 5.253176 4.406320 4.581667 21 C 3.947484 3.368701 3.591661 3.663405 4.167418 22 H 3.427159 2.823791 3.161370 3.320472 4.070967 23 H 4.886479 4.407658 4.583007 4.741863 5.253145 6 7 8 9 10 6 O 0.000000 7 C 1.457447 0.000000 8 H 2.083579 1.097077 0.000000 9 H 2.083755 1.097871 1.864124 0.000000 10 C 4.820083 5.185665 5.271251 6.191759 0.000000 11 H 5.636028 5.995144 6.186753 6.939586 1.087519 12 C 4.609873 4.618261 4.526763 5.647432 1.341464 13 H 5.299863 5.059604 4.971765 6.014447 2.128059 14 C 4.451626 5.184961 5.270661 6.191046 1.461780 15 H 5.103451 5.993817 6.185680 6.938179 2.181287 16 C 3.823005 4.617184 4.525792 5.646396 2.439773 17 H 4.045224 5.057572 4.969967 6.012408 3.444556 18 C 3.947433 3.853596 3.466276 4.933028 2.502162 19 H 3.425695 2.986165 2.590666 4.016012 3.205325 20 H 4.885600 4.645334 4.059179 5.692457 3.226186 21 C 3.462337 3.854080 3.466607 4.933575 2.918210 22 H 2.539990 2.987651 2.591160 4.017521 3.687974 23 H 4.309690 4.647215 4.061159 5.694522 3.705118 11 12 13 14 15 11 H 0.000000 12 C 2.129609 0.000000 13 H 2.495458 1.089059 0.000000 14 C 2.181287 2.439776 3.444557 0.000000 15 H 2.445865 3.388813 4.301460 1.087518 0.000000 16 C 3.388806 2.841039 3.929953 1.341464 2.129609 17 H 4.301456 3.929957 5.018762 2.128062 2.495465 18 C 3.500916 1.499130 2.190698 2.918208 4.003711 19 H 4.121067 2.125105 2.505387 3.686492 4.746665 20 H 4.141699 2.131467 2.500968 3.706587 4.767306 21 C 4.003711 2.574934 3.541416 2.502170 3.500922 22 H 4.748442 3.312179 4.204218 3.206217 4.121832 23 H 4.765543 3.317617 4.204292 3.225309 4.140943 16 17 18 19 20 16 C 0.000000 17 H 1.089059 0.000000 18 C 2.574942 3.541427 0.000000 19 H 3.310917 4.202783 1.113787 0.000000 20 H 3.318905 4.205762 1.109838 1.773184 0.000000 21 C 1.499134 2.190694 1.542715 2.177865 2.178035 22 H 2.125189 2.504668 2.177807 2.270334 2.882504 23 H 2.131365 2.501639 2.178069 2.883904 2.276607 21 22 23 21 C 0.000000 22 H 1.113760 0.000000 23 H 1.109852 1.773201 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): 1.8209819 0.7732180 0.7365712 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 362.6730253985 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584194215645E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=7.19D-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=1.87D-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=1.22D-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 8 0.000240416 0.000006266 0.000006251 2 6 0.000105515 0.000001051 0.000099634 3 1 0.000007521 -0.000001976 0.000014516 4 6 0.000105457 -0.000000455 0.000099393 5 1 0.000007513 0.000002023 0.000014464 6 8 0.000240621 -0.000005879 0.000006630 7 6 0.000234783 0.000000047 -0.000051482 8 1 0.000028872 -0.000000008 -0.000009697 9 1 0.000010106 0.000000011 -0.000010472 10 6 -0.000264815 -0.000014806 0.000084859 11 1 -0.000024068 0.000003208 0.000022622 12 6 -0.000160888 0.000020710 -0.000029812 13 1 -0.000012530 0.000002094 -0.000001795 14 6 -0.000263291 0.000014526 0.000083997 15 1 -0.000024010 -0.000003062 0.000022160 16 6 -0.000159450 -0.000020996 -0.000031906 17 1 -0.000012276 -0.000002116 -0.000002148 18 6 -0.000026411 -0.000007596 -0.000122549 19 1 -0.000014841 0.000001794 -0.000018847 20 1 0.000011704 0.000002388 -0.000017988 21 6 -0.000026878 0.000006707 -0.000121872 22 1 -0.000014245 -0.000001603 -0.000018568 23 1 0.000011194 -0.000002329 -0.000017390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264815 RMS 0.000081784 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028134838 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.10992 # 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 8 0 2.058815 -1.166303 -0.254476 2 6 0 1.140363 0.673051 -1.195278 3 1 0 0.614944 1.450438 -1.706410 4 6 0 1.139913 -0.671366 -1.196298 5 1 0 0.613978 -1.447634 -1.708597 6 8 0 2.059618 1.165958 -0.252753 7 6 0 2.689395 -0.000835 0.352381 8 1 0 2.461457 -0.001549 1.425519 9 1 0 3.753324 -0.001000 0.081527 10 6 0 -2.384744 -0.729913 -0.594275 11 1 0 -2.949427 -1.221147 -1.383289 12 6 0 -1.727453 -1.420494 0.349432 13 1 0 -1.726502 -2.509367 0.369472 14 6 0 -2.383538 0.731872 -0.593645 15 1 0 -2.946948 1.224719 -1.382561 16 6 0 -1.725640 1.420547 0.351031 17 1 0 -1.722925 2.509399 0.372040 18 6 0 -0.937644 -0.772457 1.446529 19 1 0 0.112662 -1.136064 1.374431 20 1 0 -1.317685 -1.140413 2.422214 21 6 0 -0.937795 0.770258 1.448213 22 1 0 0.112578 1.134155 1.379069 23 1 0 -1.319958 1.136052 2.423900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260948 0.000000 3 H 3.322680 1.068481 0.000000 4 C 1.405834 1.344417 2.244518 0.000000 5 H 2.069098 2.244522 2.898073 1.068481 0.000000 6 O 2.332261 1.405824 2.069089 2.260949 3.322682 7 C 1.457471 2.291042 3.263152 2.291050 3.263160 8 H 2.083543 3.011470 3.914952 3.011487 3.914974 9 H 2.083793 2.985321 3.892662 2.985321 3.892658 10 C 4.477847 3.841340 3.871551 3.576181 3.278593 11 H 5.134171 4.511066 4.466152 4.130367 3.585384 12 C 3.842543 3.872135 4.237401 3.342494 3.117454 13 H 4.064696 4.560169 5.046951 3.747828 3.305071 14 C 4.842789 3.575374 3.278030 3.840180 3.870203 15 H 5.661026 4.128622 3.583700 4.509132 4.464075 16 C 4.623908 3.341226 3.116454 3.870623 4.235840 17 H 5.310825 3.745274 3.302573 4.557718 5.044629 18 C 3.468039 3.658791 4.158463 3.363183 3.580254 19 H 2.538063 3.306429 4.053870 2.807105 3.139022 20 H 4.308839 4.734649 5.243387 4.399253 4.570483 21 C 3.953364 3.363961 3.581241 3.659042 4.158425 22 H 3.427596 2.810022 3.142067 3.308752 4.055949 23 H 4.887805 4.400682 4.571886 4.735352 5.243384 6 7 8 9 10 6 O 0.000000 7 C 1.457468 0.000000 8 H 2.083541 1.097078 0.000000 9 H 2.083789 1.097865 1.864198 0.000000 10 C 4.843895 5.212926 5.300542 6.218031 0.000000 11 H 5.662765 6.024784 6.217273 6.968595 1.087530 12 C 4.625393 4.639395 4.551739 5.667950 1.341461 13 H 5.313179 5.078697 4.994335 6.033516 2.128038 14 C 4.477306 5.212147 5.299897 6.217237 1.461785 15 H 5.132798 6.023319 6.216099 6.967036 2.181296 16 C 3.841555 4.638196 4.550677 5.666787 2.439775 17 H 4.062368 5.076439 4.992368 6.031236 3.444548 18 C 3.953301 3.866261 3.485488 4.946065 2.502157 19 H 3.426028 2.995477 2.608941 4.026710 3.205901 20 H 4.886816 4.651832 4.070913 5.700195 3.225885 21 C 3.469055 3.866774 3.485845 4.946642 2.918207 22 H 2.540633 2.997045 2.609447 4.028303 3.688557 23 H 4.311252 4.653881 4.073082 5.702437 3.704723 11 12 13 14 15 11 H 0.000000 12 C 2.129621 0.000000 13 H 2.495441 1.089057 0.000000 14 C 2.181296 2.439779 3.444549 0.000000 15 H 2.445867 3.388823 4.301454 1.087528 0.000000 16 C 3.388815 2.841043 3.929958 1.341461 2.129621 17 H 4.301449 3.929961 5.018768 2.128042 2.495448 18 C 3.500923 1.499123 2.190709 2.918206 4.003719 19 H 4.121729 2.125452 2.505679 3.686939 4.747159 20 H 4.141371 2.131380 2.500984 3.706332 4.767039 21 C 4.003719 2.574932 3.541424 2.502165 3.500930 22 H 4.749100 3.312416 4.204374 3.206872 4.122560 23 H 4.765107 3.317438 4.204168 3.224925 4.140544 16 17 18 19 20 16 C 0.000000 17 H 1.089058 0.000000 18 C 2.574941 3.541437 0.000000 19 H 3.311036 4.202805 1.113800 0.000000 20 H 3.318847 4.205777 1.109858 1.773066 0.000000 21 C 1.499128 2.190705 1.542717 2.177835 2.177995 22 H 2.125542 2.504890 2.177772 2.270224 2.882268 23 H 2.131268 2.501718 2.178032 2.883798 2.276466 21 22 23 21 C 0.000000 22 H 1.113771 0.000000 23 H 1.109873 1.773086 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): 1.8276412 0.7679479 0.7307189 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 362.3865740500 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584683011312E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-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=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000214671 0.000005648 0.000004556 2 6 0.000099691 0.000001085 0.000084071 3 1 0.000007450 -0.000001735 0.000012281 4 6 0.000099646 -0.000000353 0.000083745 5 1 0.000007437 0.000001795 0.000012208 6 8 0.000214853 -0.000005232 0.000005175 7 6 0.000206297 0.000000022 -0.000043809 8 1 0.000025110 -0.000000016 -0.000008669 9 1 0.000008750 0.000000014 -0.000008666 10 6 -0.000235211 -0.000014970 0.000080392 11 1 -0.000020515 0.000003223 0.000021673 12 6 -0.000145674 0.000020845 -0.000026517 13 1 -0.000011245 0.000002106 -0.000001538 14 6 -0.000233621 0.000014653 0.000079515 15 1 -0.000020480 -0.000003060 0.000021176 16 6 -0.000144214 -0.000021198 -0.000028852 17 1 -0.000010992 -0.000002137 -0.000001926 18 6 -0.000026623 -0.000007523 -0.000109291 19 1 -0.000014761 0.000001714 -0.000016553 20 1 0.000010488 0.000002368 -0.000017287 21 6 -0.000026942 0.000006577 -0.000108714 22 1 -0.000014117 -0.000001538 -0.000016304 23 1 0.000010001 -0.000002286 -0.000016664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235211 RMS 0.000073101 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031103854 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.36763 # 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 8 0 2.069279 -1.166288 -0.254078 2 6 0 1.146474 0.673079 -1.190559 3 1 0 0.618736 1.450452 -1.699365 4 6 0 1.146022 -0.671339 -1.191603 5 1 0 0.617766 -1.447575 -1.701607 6 8 0 2.070089 1.165965 -0.252317 7 6 0 2.702627 -0.000836 0.349968 8 1 0 2.479373 -0.001569 1.424091 9 1 0 3.765323 -0.000995 0.074335 10 6 0 -2.400565 -0.729931 -0.590338 11 1 0 -2.970894 -1.221166 -1.375294 12 6 0 -1.736315 -1.420509 0.348482 13 1 0 -1.735105 -2.509382 0.368396 14 6 0 -2.399261 0.731859 -0.589786 15 1 0 -2.968210 1.224704 -1.374733 16 6 0 -1.734363 1.420537 0.349969 17 1 0 -1.731248 2.509390 0.370742 18 6 0 -0.939066 -0.772470 1.440173 19 1 0 0.110799 -1.136012 1.361524 20 1 0 -1.312701 -1.140369 2.418375 21 6 0 -0.939243 0.770247 1.441882 22 1 0 0.110705 1.134126 1.366396 23 1 0 -1.315209 1.135941 2.420037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260938 0.000000 3 H 3.322689 1.068504 0.000000 4 C 1.405821 1.344419 2.244516 0.000000 5 H 2.069143 2.244521 2.898028 1.068504 0.000000 6 O 2.332254 1.405810 2.069133 2.260939 3.322691 7 C 1.457491 2.291069 3.263220 2.291077 3.263229 8 H 2.083506 3.011340 3.914884 3.011357 3.914908 9 H 2.083826 2.985415 3.892778 2.985414 3.892772 10 C 4.503663 3.861370 3.885896 3.597669 3.295489 11 H 5.163669 4.535968 4.486424 4.157528 3.610570 12 C 3.861379 3.881009 4.240562 3.352758 3.121746 13 H 4.082243 4.567482 5.049405 3.756712 3.308828 14 C 4.866571 3.596751 3.294822 3.860075 3.884396 15 H 5.687619 4.155578 3.608674 4.533808 4.484099 16 C 4.639421 3.351289 3.120535 3.879304 4.238813 17 H 5.324004 3.753795 3.305922 4.564717 5.046788 18 C 3.475013 3.655111 4.150281 3.359176 3.570753 19 H 2.539041 3.295233 4.039411 2.793933 3.120394 20 H 4.310506 4.728693 5.234367 4.392863 4.560190 21 C 3.959501 3.359970 3.571752 3.655371 4.150245 22 H 3.428389 2.797034 3.123628 3.297718 4.041650 23 H 4.889366 4.394374 4.561637 4.729467 5.234395 6 7 8 9 10 6 O 0.000000 7 C 1.457489 0.000000 8 H 2.083505 1.097080 0.000000 9 H 2.083821 1.097859 1.864272 0.000000 10 C 4.867794 5.240069 5.329374 6.244301 0.000000 11 H 5.689550 6.054302 6.247350 6.997632 1.087540 12 C 4.641069 4.660438 4.576282 5.688427 1.341458 13 H 5.326628 5.097707 5.016517 6.052535 2.128017 14 C 4.503047 5.239203 5.328667 6.243415 1.461791 15 H 5.162144 6.052680 6.246065 6.995898 2.181306 16 C 3.860234 4.659096 4.575117 5.687114 2.439777 17 H 4.079603 5.095186 5.014359 6.049973 3.444540 18 C 3.959428 3.878905 3.504322 4.959028 2.502151 19 H 3.426719 3.004904 2.626979 4.037408 3.206496 20 H 4.888256 4.658295 4.082315 5.707804 3.225563 21 C 3.476058 3.879441 3.504704 4.959630 2.918203 22 H 2.541738 3.006547 2.627493 4.039078 3.689172 23 H 4.313075 4.660521 4.084690 5.710231 3.704299 11 12 13 14 15 11 H 0.000000 12 C 2.129630 0.000000 13 H 2.495422 1.089056 0.000000 14 C 2.181305 2.439782 3.444541 0.000000 15 H 2.445871 3.388833 4.301447 1.087538 0.000000 16 C 3.388825 2.841047 3.929962 1.341457 2.129631 17 H 4.301442 3.929966 5.018775 2.128021 2.495431 18 C 3.500929 1.499116 2.190719 2.918203 4.003726 19 H 4.122409 2.125800 2.505955 3.687405 4.747671 20 H 4.141021 2.131287 2.501007 3.706061 4.766754 21 C 4.003724 2.574930 3.541432 2.502159 3.500936 22 H 4.749791 3.312672 4.204542 3.207554 4.123313 23 H 4.764638 3.317244 4.204037 3.224513 4.140117 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 2.574940 3.541446 0.000000 19 H 3.311164 4.202826 1.113807 0.000000 20 H 3.318786 4.205797 1.109880 1.772937 0.000000 21 C 1.499121 2.190715 1.542718 2.177813 2.177950 22 H 2.125895 2.505089 2.177744 2.270143 2.882026 23 H 2.131165 2.501812 2.177991 2.883699 2.276312 21 22 23 21 C 0.000000 22 H 1.113776 0.000000 23 H 1.109896 1.772961 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): 1.8341979 0.7626342 0.7248784 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 362.0938650204 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000192 -0.000001 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585116797623E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.07D-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=1.87D-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 8 0.000190263 0.000004883 0.000002668 2 6 0.000094017 0.000001108 0.000068487 3 1 0.000007306 -0.000001453 0.000010013 4 6 0.000093978 -0.000000240 0.000068065 5 1 0.000007292 0.000001524 0.000009917 6 8 0.000190430 -0.000004445 0.000003521 7 6 0.000179059 -0.000000012 -0.000036214 8 1 0.000021421 -0.000000024 -0.000007401 9 1 0.000007738 0.000000014 -0.000006944 10 6 -0.000206558 -0.000014923 0.000075462 11 1 -0.000017130 0.000003204 0.000020554 12 6 -0.000131145 0.000020705 -0.000022813 13 1 -0.000010044 0.000002089 -0.000001242 14 6 -0.000204884 0.000014572 0.000074571 15 1 -0.000017120 -0.000003016 0.000020014 16 6 -0.000129689 -0.000021120 -0.000025410 17 1 -0.000009795 -0.000002133 -0.000001672 18 6 -0.000027204 -0.000007398 -0.000095713 19 1 -0.000014605 0.000001646 -0.000014322 20 1 0.000009235 0.000002327 -0.000016453 21 6 -0.000027418 0.000006391 -0.000095212 22 1 -0.000013901 -0.000001479 -0.000014092 23 1 0.000008754 -0.000002222 -0.000015786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206558 RMS 0.000064738 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034282508 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.62534 # 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 8 0 2.079784 -1.166273 -0.253765 2 6 0 1.153052 0.673117 -1.186288 3 1 0 0.623245 1.450481 -1.693000 4 6 0 1.152597 -0.671304 -1.187367 5 1 0 0.622272 -1.447505 -1.695319 6 8 0 2.080603 1.165974 -0.251948 7 6 0 2.715618 -0.000839 0.347750 8 1 0 2.496574 -0.001600 1.422741 9 1 0 3.777183 -0.000991 0.067818 10 6 0 -2.416428 -0.729953 -0.586234 11 1 0 -2.992332 -1.221191 -1.367120 12 6 0 -1.745306 -1.420528 0.347682 13 1 0 -1.743830 -2.509401 0.367463 14 6 0 -2.415010 0.731842 -0.585778 15 1 0 -2.989409 1.224684 -1.366760 16 6 0 -1.743187 1.420523 0.349031 17 1 0 -1.739641 2.509378 0.369534 18 6 0 -0.940715 -0.772483 1.433960 19 1 0 0.108664 -1.135975 1.348833 20 1 0 -1.307992 -1.140320 2.414617 21 6 0 -0.940917 0.770235 1.435691 22 1 0 0.108567 1.134106 1.353965 23 1 0 -1.310761 1.135827 2.416243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.260927 0.000000 3 H 3.322696 1.068525 0.000000 4 C 1.405804 1.344422 2.244516 0.000000 5 H 2.069181 2.244522 2.897987 1.068525 0.000000 6 O 2.332248 1.405792 2.069170 2.260928 3.322698 7 C 1.457512 2.291092 3.263283 2.291101 3.263291 8 H 2.083471 3.011201 3.914811 3.011220 3.914837 9 H 2.083857 2.985510 3.892887 2.985509 3.892881 10 C 4.529551 3.881991 3.901133 3.619770 3.313403 11 H 5.193163 4.561284 4.507375 4.185107 3.636522 12 C 3.880425 3.890615 4.244657 3.363859 3.127299 13 H 4.099993 4.575422 5.052645 3.766349 3.313779 14 C 4.890424 3.618719 3.312609 3.880535 3.899451 15 H 5.714207 4.182915 3.634376 4.558856 4.504752 16 C 4.655103 3.362144 3.125826 3.888679 4.242681 17 H 5.337315 3.762992 3.310369 4.572278 5.049671 18 C 3.482370 3.652303 4.143118 3.356121 3.562439 19 H 2.540581 3.284874 4.025829 2.781731 3.102854 20 H 4.312535 4.723537 5.226322 4.387341 4.551027 21 C 3.965975 3.356920 3.563432 3.652570 4.143085 22 H 3.429612 2.785021 3.106281 3.287533 4.028242 23 H 4.891258 4.388929 4.552501 4.724390 5.226390 6 7 8 9 10 6 O 0.000000 7 C 1.457510 0.000000 8 H 2.083470 1.097082 0.000000 9 H 2.083852 1.097853 1.864343 0.000000 10 C 4.891786 5.267051 5.357617 6.270565 0.000000 11 H 5.716366 6.083645 6.276848 7.026683 1.087549 12 C 4.656944 4.681384 4.600288 5.708878 1.341454 13 H 5.340257 5.116635 5.038224 6.071531 2.127995 14 C 4.528846 5.266084 5.356841 6.269568 1.461796 15 H 5.191462 6.081841 6.275436 7.024746 2.181315 16 C 3.879089 4.679873 4.599006 5.707386 2.439779 17 H 4.096979 5.113805 5.035849 6.068635 3.444532 18 C 3.965888 3.891537 3.522689 4.971931 2.502144 19 H 3.427829 3.014450 2.644689 4.048112 3.207091 20 H 4.890004 4.664739 4.093314 5.715289 3.225235 21 C 3.483434 3.892097 3.523100 4.972557 2.918198 22 H 2.543403 3.016170 2.645210 4.049859 3.689808 23 H 4.315263 4.667162 4.095923 5.717921 3.703850 11 12 13 14 15 11 H 0.000000 12 C 2.129638 0.000000 13 H 2.495400 1.089054 0.000000 14 C 2.181315 2.439785 3.444533 0.000000 15 H 2.445877 3.388842 4.301441 1.087548 0.000000 16 C 3.388834 2.841052 3.929967 1.341453 2.129639 17 H 4.301436 3.929971 5.018782 2.127999 2.495411 18 C 3.500932 1.499109 2.190729 2.918199 4.003730 19 H 4.123087 2.126142 2.506217 3.687871 4.748180 20 H 4.140662 2.131192 2.501035 3.705787 4.766469 21 C 4.003728 2.574927 3.541439 2.502152 3.500940 22 H 4.750505 3.312944 4.204723 3.208249 4.124076 23 H 4.764142 3.317035 4.203895 3.224081 4.139670 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 2.574938 3.541454 0.000000 19 H 3.311289 4.202839 1.113809 0.000000 20 H 3.318729 4.205827 1.109903 1.772802 0.000000 21 C 1.499114 2.190724 1.542719 2.177797 2.177903 22 H 2.126245 2.505265 2.177722 2.270086 2.881776 23 H 2.131059 2.501919 2.177948 2.883611 2.276149 21 22 23 21 C 0.000000 22 H 1.113776 0.000000 23 H 1.109921 1.772831 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): 1.8405862 0.7572598 0.7190425 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 361.7928802106 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000198 -0.000001 -0.000168 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585497818146E-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.07D-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=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-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 8 0.000166941 0.000004026 0.000000971 2 6 0.000087964 0.000001130 0.000053656 3 1 0.000007044 -0.000001150 0.000007822 4 6 0.000087942 -0.000000125 0.000053146 5 1 0.000007029 0.000001230 0.000007701 6 8 0.000167115 -0.000003576 0.000002067 7 6 0.000153262 -0.000000042 -0.000028847 8 1 0.000017895 -0.000000034 -0.000005986 9 1 0.000006982 0.000000017 -0.000005359 10 6 -0.000179139 -0.000014708 0.000070171 11 1 -0.000013951 0.000003163 0.000019341 12 6 -0.000117106 0.000020366 -0.000019047 13 1 -0.000008903 0.000002055 -0.000000932 14 6 -0.000177361 0.000014337 0.000069257 15 1 -0.000013972 -0.000002942 0.000018739 16 6 -0.000115661 -0.000020842 -0.000021961 17 1 -0.000008658 -0.000002108 -0.000001412 18 6 -0.000027461 -0.000007273 -0.000082552 19 1 -0.000014384 0.000001603 -0.000012239 20 1 0.000008066 0.000002278 -0.000015595 21 6 -0.000027621 0.000006167 -0.000082083 22 1 -0.000013590 -0.000001428 -0.000012013 23 1 0.000007563 -0.000002145 -0.000014845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179139 RMS 0.000056748 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037880051 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.88303 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001379 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 8 0 1.677180 -1.164836 -0.180979 2 6 0 0.594851 0.708400 -0.966099 3 1 0 0.365365 1.411030 -1.746820 4 6 0 0.594914 -0.706844 -0.967580 5 1 0 0.363770 -1.408420 -1.748610 6 8 0 1.677697 1.164516 -0.178811 7 6 0 2.340627 -0.000769 0.377969 8 1 0 2.198329 -0.001787 1.466347 9 1 0 3.382619 -0.000700 0.031002 10 6 0 -2.045498 -0.696429 -0.686069 11 1 0 -2.646172 -1.249123 -1.401580 12 6 0 -1.097879 -1.351072 0.113287 13 1 0 -0.954834 -2.427686 0.024638 14 6 0 -2.044675 0.698493 -0.685286 15 1 0 -2.644771 1.252780 -1.400002 16 6 0 -1.095797 1.350962 0.114611 17 1 0 -0.952205 2.427711 0.027815 18 6 0 -0.723300 -0.771672 1.454238 19 1 0 0.267937 -1.161365 1.763207 20 1 0 -1.443437 -1.144504 2.211369 21 6 0 -0.722941 0.769533 1.455291 22 1 0 0.268065 1.158335 1.766033 23 1 0 -1.443905 1.141641 2.211991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.301492 0.000000 3 H 3.287522 1.075117 0.000000 4 C 1.414142 1.415245 2.268325 0.000000 5 H 2.059574 2.268623 2.819451 1.075009 0.000000 6 O 2.329353 1.414362 2.059523 2.301426 3.287958 7 C 1.451771 2.314557 3.226385 2.314424 3.226729 8 H 2.082778 2.998717 3.959829 2.998674 3.959819 9 H 2.075734 3.044452 3.775904 3.044192 3.776525 10 C 3.785876 3.003899 3.373253 2.655397 2.727728 11 H 4.493144 3.811269 4.032984 3.314673 3.034066 12 C 2.796825 2.876080 3.637347 2.109230 2.367777 13 H 2.926527 3.635673 4.429077 2.519426 2.433522 14 C 4.192675 2.654440 2.728160 3.003680 3.371995 15 H 5.100015 3.313574 3.034180 3.810863 4.031729 16 C 3.755797 2.106919 2.367177 2.874753 3.635398 17 H 4.456866 2.517395 2.432891 3.634532 4.427570 18 C 2.931009 3.128285 4.024444 2.758096 3.441716 19 H 2.401216 3.324456 4.352815 2.787598 3.521801 20 H 3.932174 4.205256 5.046759 3.801596 4.360858 21 C 3.489949 2.757434 3.442302 3.128376 4.023606 22 H 3.342691 2.788149 3.523274 3.325411 4.353172 23 H 4.559311 3.800590 4.360988 4.205158 5.045479 6 7 8 9 10 6 O 0.000000 7 C 1.451677 0.000000 8 H 2.082754 1.097641 0.000000 9 H 2.075694 1.098242 1.860849 0.000000 10 C 4.193162 4.566641 4.808897 5.519302 0.000000 11 H 5.100653 5.439976 5.766285 6.321169 1.085465 12 C 3.757303 3.703606 3.810030 4.680293 1.401967 13 H 4.458197 4.107898 4.231542 4.970292 2.166080 14 C 3.785466 4.566218 4.808638 5.518828 1.394922 15 H 4.492531 5.439371 5.765892 6.320476 2.160612 16 C 2.795197 3.702099 3.808987 4.678695 2.394750 17 H 2.924849 4.106441 4.230567 4.968691 3.386025 18 C 3.490051 3.337707 3.021388 4.413453 2.516900 19 H 3.341943 2.749893 2.271379 3.748190 3.401044 20 H 4.559167 4.357593 3.888871 5.417850 2.993058 21 C 2.930762 3.337579 3.021403 4.413330 2.912667 22 H 2.401982 2.750591 2.271918 3.748885 3.847795 23 H 3.932030 4.357914 3.889638 5.418209 3.484131 11 12 13 14 15 11 H 0.000000 12 C 2.168507 0.000000 13 H 2.506737 1.089687 0.000000 14 C 2.160574 2.394756 3.385962 0.000000 15 H 2.501904 3.385700 4.293171 1.085435 0.000000 16 C 3.385696 2.702035 3.782346 1.402113 2.168643 17 H 4.293227 3.782556 4.855398 2.166149 2.506772 18 C 3.475787 1.508034 2.199943 2.912899 3.992135 19 H 4.302976 2.150274 2.474138 3.847384 4.931314 20 H 3.809319 2.136359 2.582069 3.485504 4.498019 21 C 3.991930 2.537424 3.510378 2.516764 3.475581 22 H 4.931775 3.300681 4.169830 3.401351 4.303175 23 H 4.496564 3.276875 4.214712 2.991909 3.808008 16 17 18 19 20 16 C 0.000000 17 H 1.089743 0.000000 18 C 2.537505 3.510431 0.000000 19 H 3.299913 4.169148 1.108996 0.000000 20 H 3.277895 4.215440 1.109436 1.769161 0.000000 21 C 1.508146 2.199955 1.541205 2.192035 2.180437 22 H 2.150447 2.474223 2.192018 2.319701 2.903554 23 H 2.136352 2.581932 2.180419 2.904418 2.286145 21 22 23 21 C 0.000000 22 H 1.108973 0.000000 23 H 1.109436 1.769181 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): 1.9037432 1.1010604 1.0259757 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 383.5290445708 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= 0.013023 0.000005 -0.004467 Rot= 0.999988 0.000003 0.004848 -0.000001 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.671704996159E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-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=8.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.34D-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=8.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.73D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.03D-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 8 -0.000086496 0.000433245 -0.000654012 2 6 -0.011967059 0.007705577 0.008324378 3 1 0.001242068 -0.000755283 -0.000868051 4 6 -0.011970251 -0.007701244 0.008318181 5 1 0.001249740 0.000752707 -0.000874864 6 8 -0.000092163 -0.000426909 -0.000651266 7 6 -0.000793284 -0.000000852 -0.000461831 8 1 -0.000011614 -0.000001370 -0.000027280 9 1 -0.000077069 -0.000000163 -0.000054523 10 6 -0.002486861 0.005322417 -0.002804388 11 1 -0.000583286 -0.000175489 0.000669215 12 6 0.015146329 0.002738541 -0.005219147 13 1 -0.000080138 0.000061680 -0.000022388 14 6 -0.002480353 -0.005316353 -0.002812718 15 1 -0.000582056 0.000176180 0.000669131 16 6 0.015155339 -0.002748784 -0.005222118 17 1 -0.000076248 -0.000065821 -0.000025529 18 6 -0.000565610 -0.000125459 0.000762491 19 1 -0.000059776 0.000039594 0.000224507 20 1 -0.000128970 -0.000047841 -0.000122945 21 6 -0.000565699 0.000126241 0.000757139 22 1 -0.000060302 -0.000039831 0.000216855 23 1 -0.000126241 0.000049216 -0.000120837 ------------------------------------------------------------------- Cartesian Forces: Max 0.015155339 RMS 0.004115268 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 = 0.000023920 at pt 37 Maximum DWI gradient std dev = 0.028641533 at pt 24 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.25771 # 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 8 0 1.677165 -1.164489 -0.181515 2 6 0 0.581526 0.716641 -0.956599 3 1 0 0.381476 1.403159 -1.760997 4 6 0 0.581585 -0.715087 -0.958086 5 1 0 0.379959 -1.400549 -1.762844 6 8 0 1.677679 1.164173 -0.179345 7 6 0 2.339732 -0.000769 0.377436 8 1 0 2.198206 -0.001797 1.465990 9 1 0 3.381690 -0.000699 0.030252 10 6 0 -2.048182 -0.690584 -0.689098 11 1 0 -2.654482 -1.251920 -1.392921 12 6 0 -1.081051 -1.347933 0.107317 13 1 0 -0.956129 -2.427383 0.024507 14 6 0 -2.047355 0.692654 -0.688327 15 1 0 -2.653058 1.255582 -1.391345 16 6 0 -1.078962 1.347813 0.108638 17 1 0 -0.953479 2.427396 0.027668 18 6 0 -0.723973 -0.771810 1.455119 19 1 0 0.267331 -1.160755 1.766258 20 1 0 -1.445112 -1.145184 2.209939 21 6 0 -0.723613 0.769672 1.456167 22 1 0 0.267475 1.157722 1.769012 23 1 0 -1.445538 1.142337 2.210583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310808 0.000000 3 H 3.281218 1.076283 0.000000 4 C 1.416093 1.431729 2.274132 0.000000 5 H 2.058900 2.274457 2.803709 1.076172 0.000000 6 O 2.328663 1.416319 2.058855 2.310731 3.281668 7 C 1.451091 2.320692 3.221596 2.320549 3.221939 8 H 2.082693 2.999791 3.960790 2.999732 3.960795 9 H 2.074767 3.054402 3.765724 3.054136 3.766320 10 C 3.789517 2.994528 3.381710 2.643602 2.748244 11 H 4.498702 3.812788 4.049934 3.308988 3.060517 12 C 2.779358 2.856316 3.632918 2.073629 2.373778 13 H 2.927727 3.634809 4.432862 2.502401 2.456449 14 C 4.192600 2.642643 2.748574 2.994300 3.380524 15 H 5.106003 3.307868 3.060526 3.812371 4.048733 16 C 3.740600 2.071310 2.373073 2.854973 3.631031 17 H 4.457094 2.500341 2.455706 3.633640 4.431383 18 C 2.932274 3.120287 4.036819 2.744313 3.459662 19 H 2.404469 3.322241 4.362135 2.778386 3.539032 20 H 3.932943 4.195309 5.059527 3.785349 4.379395 21 C 3.490948 2.743654 3.460155 3.120364 4.036058 22 H 3.344315 2.778873 3.540367 3.323122 4.362500 23 H 4.560138 3.784342 4.379436 4.195202 5.058343 6 7 8 9 10 6 O 0.000000 7 C 1.451003 0.000000 8 H 2.082682 1.097717 0.000000 9 H 2.074731 1.098278 1.860640 0.000000 10 C 4.193091 4.568055 4.811512 5.520590 0.000000 11 H 5.106652 5.444420 5.769295 6.326638 1.085387 12 C 3.742117 3.686403 3.796261 4.662299 1.414825 13 H 4.458450 4.108005 4.232159 4.970463 2.172161 14 C 3.789100 4.567627 4.811251 5.520111 1.383238 15 H 4.498065 5.443800 5.768894 6.325928 2.155594 16 C 2.777720 3.684887 3.795218 4.660691 2.393916 17 H 2.926018 4.106527 4.231178 4.968838 3.381409 18 C 3.491050 3.337992 3.021947 4.413765 2.521467 19 H 3.343613 2.751225 2.271921 3.749491 3.407556 20 H 4.560004 4.358073 3.890317 5.418386 2.995792 21 C 2.932019 3.337862 3.021967 4.413640 2.913588 22 H 2.405164 2.751878 2.272450 3.750141 3.849780 23 H 3.932775 4.358370 3.891058 5.418719 3.482949 11 12 13 14 15 11 H 0.000000 12 C 2.176148 0.000000 13 H 2.505039 1.089805 0.000000 14 C 2.155556 2.393906 3.381351 0.000000 15 H 2.507503 3.390499 4.295164 1.085357 0.000000 16 C 3.390509 2.695747 3.778130 1.414981 2.176289 17 H 4.295213 3.778324 4.854781 2.172221 2.505058 18 C 3.474004 1.508639 2.200334 2.913821 3.991747 19 H 4.304151 2.145986 2.476872 3.849400 4.933337 20 H 3.801916 2.143517 2.580552 3.484292 4.493558 21 C 3.991540 2.536022 3.510680 2.521325 3.473787 22 H 4.933764 3.295157 4.170549 3.407821 4.304294 23 H 4.492133 3.279943 4.214422 2.994675 3.800634 16 17 18 19 20 16 C 0.000000 17 H 1.089864 0.000000 18 C 2.536105 3.510728 0.000000 19 H 3.294408 4.169880 1.109400 0.000000 20 H 3.280940 4.215133 1.108695 1.769055 0.000000 21 C 1.508760 2.200340 1.541482 2.191957 2.180690 22 H 2.146129 2.476910 2.191938 2.318478 2.903575 23 H 2.143542 2.580430 2.180675 2.904407 2.287522 21 22 23 21 C 0.000000 22 H 1.109374 0.000000 23 H 1.108692 1.769078 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): 1.9066235 1.1038238 1.0282493 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 383.6473667904 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= 0.000086 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106762090646E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=5.30D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.20D-05 Max=5.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.89D-08 Max=9.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.54D-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 8 -0.000149558 0.000861426 -0.001322692 2 6 -0.024001744 0.014344080 0.017067876 3 1 0.002390628 -0.001397215 -0.001838313 4 6 -0.023985873 -0.014353914 0.017037745 5 1 0.002396508 0.001397564 -0.001842883 6 8 -0.000149840 -0.000854086 -0.001316456 7 6 -0.001707033 0.000001449 -0.001018272 8 1 -0.000019111 -0.000000577 -0.000054692 9 1 -0.000152324 0.000000324 -0.000121352 10 6 -0.004430052 0.009017864 -0.005159022 11 1 -0.001239913 -0.000416496 0.001377486 12 6 0.029994204 0.005835208 -0.011189677 13 1 -0.000155903 0.000120210 -0.000047642 14 6 -0.004430883 -0.009005733 -0.005173598 15 1 -0.001237916 0.000417005 0.001377896 16 6 0.030021559 -0.005850301 -0.011213240 17 1 -0.000159707 -0.000119357 -0.000045531 18 6 -0.001110619 -0.000215929 0.001518658 19 1 -0.000106202 0.000107871 0.000499408 20 1 -0.000278011 -0.000127948 -0.000271417 21 6 -0.001107325 0.000217243 0.001511453 22 1 -0.000105413 -0.000108509 0.000495833 23 1 -0.000275470 0.000129821 -0.000271568 ------------------------------------------------------------------- Cartesian Forces: Max 0.030021559 RMS 0.008135152 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 = 0.000015139 at pt 13 Maximum DWI gradient std dev = 0.011052184 at pt 17 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.51537 # 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 8 0 1.677095 -1.164120 -0.182072 2 6 0 0.568019 0.724569 -0.946864 3 1 0 0.396934 1.394359 -1.773857 4 6 0 0.568087 -0.723022 -0.948367 5 1 0 0.395453 -1.391747 -1.775739 6 8 0 1.677609 1.163806 -0.179899 7 6 0 2.338743 -0.000769 0.376849 8 1 0 2.198095 -0.001800 1.465613 9 1 0 3.380654 -0.000697 0.029386 10 6 0 -2.050615 -0.685686 -0.691949 11 1 0 -2.663083 -1.254950 -1.383653 12 6 0 -1.064143 -1.344632 0.100919 13 1 0 -0.957068 -2.426784 0.024209 14 6 0 -2.049789 0.687763 -0.691185 15 1 0 -2.661645 1.258616 -1.382073 16 6 0 -1.062040 1.344505 0.102227 17 1 0 -0.954450 2.426804 0.027388 18 6 0 -0.724589 -0.771918 1.455943 19 1 0 0.266615 -1.159998 1.769719 20 1 0 -1.447075 -1.146127 2.207963 21 6 0 -0.724227 0.769781 1.456987 22 1 0 0.266763 1.156960 1.772453 23 1 0 -1.447486 1.143292 2.208603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.319935 0.000000 3 H 3.273898 1.077872 0.000000 4 C 1.418335 1.447591 2.279041 0.000000 5 H 2.057716 2.279388 2.786108 1.077748 0.000000 6 O 2.327927 1.418574 2.057665 2.319849 3.274367 7 C 1.450364 2.326756 3.215982 2.326601 3.216338 8 H 2.082617 3.000801 3.960759 3.000732 3.960788 9 H 2.073736 3.064308 3.755057 3.064031 3.755652 10 C 3.792716 2.985138 3.389338 2.631491 2.767016 11 H 4.504352 3.814355 4.066301 3.303465 3.086598 12 C 2.761712 2.836088 3.626514 2.037541 2.377916 13 H 2.928428 3.633166 4.434805 2.484916 2.477988 14 C 4.192652 2.630523 2.767293 2.984917 3.388190 15 H 5.112173 3.302324 3.086556 3.813942 4.065126 16 C 3.725169 2.035192 2.377137 2.834736 3.624655 17 H 4.456864 2.482879 2.477229 3.632027 4.433379 18 C 2.933428 3.111879 4.047491 2.730221 3.475982 19 H 2.408103 3.319978 4.370201 2.769445 3.555359 20 H 3.933577 4.184858 5.070437 3.768596 4.396035 21 C 3.491824 2.729550 3.476414 3.111955 4.046778 22 H 3.346135 2.769910 3.556630 3.320842 4.370599 23 H 4.560974 3.767568 4.396011 4.184749 5.069303 6 7 8 9 10 6 O 0.000000 7 C 1.450277 0.000000 8 H 2.082608 1.097812 0.000000 9 H 2.073699 1.098320 1.860428 0.000000 10 C 4.193146 4.569235 4.813971 5.521614 0.000000 11 H 5.112828 5.448908 5.772327 6.332186 1.085188 12 C 3.726704 3.669024 3.782563 4.644082 1.426877 13 H 4.458197 4.107588 4.232405 4.970086 2.177188 14 C 3.792298 4.568806 4.813710 5.521133 1.373449 15 H 4.503702 5.448279 5.771919 6.331466 2.151729 16 C 2.760059 3.667493 3.781513 4.642456 2.393673 17 H 2.926750 4.106136 4.231448 4.968490 3.377369 18 C 3.491929 3.338132 3.022460 4.413940 2.525712 19 H 3.345442 2.752747 2.272558 3.750997 3.413845 20 H 4.560847 4.358583 3.892022 5.418964 2.997625 21 C 2.933167 3.337999 3.022480 4.413811 2.914724 22 H 2.408778 2.753389 2.273087 3.751636 3.852124 23 H 3.933394 4.358868 3.892754 5.419283 3.481684 11 12 13 14 15 11 H 0.000000 12 C 2.183714 0.000000 13 H 2.503148 1.090138 0.000000 14 C 2.151691 2.393649 3.377311 0.000000 15 H 2.513567 3.395317 4.297136 1.085158 0.000000 16 C 3.395341 2.689138 3.773556 1.427046 2.183863 17 H 4.297183 3.773748 4.853590 2.177241 2.503150 18 C 3.471942 1.509764 2.200566 2.914958 3.991189 19 H 4.305333 2.142405 2.479708 3.851752 4.935402 20 H 3.793444 2.150738 2.578560 3.483026 4.488466 21 C 3.990981 2.534799 3.510712 2.525566 3.471716 22 H 4.935819 3.289878 4.171012 3.414098 4.305455 23 H 4.487041 3.283146 4.213968 2.996506 3.792155 16 17 18 19 20 16 C 0.000000 17 H 1.090206 0.000000 18 C 2.534890 3.510760 0.000000 19 H 3.289132 4.170356 1.109751 0.000000 20 H 3.284147 4.214668 1.107949 1.768893 0.000000 21 C 1.509901 2.200564 1.541700 2.191716 2.181095 22 H 2.142556 2.479741 2.191696 2.316960 2.903639 23 H 2.150785 2.578408 2.181079 2.904463 2.289419 21 22 23 21 C 0.000000 22 H 1.109724 0.000000 23 H 1.107944 1.768916 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): 1.9097080 1.1067240 1.0305552 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 383.7827754636 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= 0.000060 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168912724102E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-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=9.87D-05 Max=1.73D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.10D-07 Max=1.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.69D-09 Max=7.98D-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 8 -0.000374114 0.001226196 -0.001849304 2 6 -0.033104305 0.018569822 0.023898067 3 1 0.003058648 -0.001985992 -0.002303471 4 6 -0.033090139 -0.018589755 0.023861143 5 1 0.003066675 0.001986479 -0.002311099 6 8 -0.000375041 -0.001217743 -0.001842646 7 6 -0.002565999 0.000002186 -0.001515443 8 1 -0.000023900 -0.000000521 -0.000079360 9 1 -0.000223096 0.000000553 -0.000187656 10 6 -0.005348544 0.010214744 -0.006528170 11 1 -0.001755122 -0.000626405 0.001986588 12 6 0.041013912 0.008426010 -0.016361903 13 1 -0.000137660 0.000188060 -0.000090801 14 6 -0.005347264 -0.010198047 -0.006544512 15 1 -0.001752326 0.000626994 0.001987263 16 6 0.041042119 -0.008439582 -0.016392457 17 1 -0.000144955 -0.000186915 -0.000086625 18 6 -0.001364401 -0.000225566 0.001902705 19 1 -0.000163395 0.000170577 0.000774551 20 1 -0.000445620 -0.000224237 -0.000488985 21 6 -0.001359065 0.000227761 0.001891163 22 1 -0.000163168 -0.000171480 0.000771357 23 1 -0.000443238 0.000226861 -0.000490405 ------------------------------------------------------------------- Cartesian Forces: Max 0.041042119 RMS 0.011100710 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 = 0.000017959 at pt 19 Maximum DWI gradient std dev = 0.006507070 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.77303 # 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 8 0 1.676937 -1.163730 -0.182652 2 6 0 0.554300 0.731989 -0.936836 3 1 0 0.411254 1.384760 -1.785014 4 6 0 0.554370 -0.730452 -0.938353 5 1 0 0.409815 -1.382144 -1.786937 6 8 0 1.677450 1.163419 -0.180477 7 6 0 2.337632 -0.000768 0.376198 8 1 0 2.197975 -0.001802 1.465204 9 1 0 3.379501 -0.000694 0.028410 10 6 0 -2.052677 -0.681786 -0.694534 11 1 0 -2.671900 -1.258211 -1.373711 12 6 0 -1.047186 -1.341065 0.093964 13 1 0 -0.957428 -2.425845 0.023654 14 6 0 -2.051849 0.683871 -0.693776 15 1 0 -2.670448 1.261880 -1.372128 16 6 0 -1.045075 1.340933 0.095261 17 1 0 -0.954848 2.425873 0.026856 18 6 0 -0.725110 -0.771994 1.456671 19 1 0 0.265736 -1.159135 1.773760 20 1 0 -1.449481 -1.147354 2.205196 21 6 0 -0.724746 0.769858 1.457710 22 1 0 0.265884 1.156093 1.776479 23 1 0 -1.449881 1.144532 2.205829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328703 0.000000 3 H 3.265627 1.079805 0.000000 4 C 1.420905 1.462442 2.282857 0.000000 5 H 2.055975 2.283222 2.766905 1.079672 0.000000 6 O 2.327150 1.421154 2.055914 2.328611 3.266114 7 C 1.449590 2.332652 3.209588 2.332489 3.209958 8 H 2.082542 3.001652 3.959652 3.001575 3.959706 9 H 2.072661 3.074132 3.744126 3.073848 3.744719 10 C 3.795301 2.975533 3.395691 2.618875 2.783471 11 H 4.509982 3.815773 4.081704 3.298012 3.111765 12 C 2.743868 2.815112 3.617696 2.000877 2.379565 13 H 2.928375 3.630397 4.434556 2.466850 2.497380 14 C 4.192699 2.617901 2.783690 2.975316 3.394585 15 H 5.118417 3.296856 3.111665 3.815363 4.080557 16 C 3.709437 1.998508 2.378707 2.813755 3.615870 17 H 4.455943 2.464847 2.496602 3.629291 4.433186 18 C 2.934394 3.102858 4.056037 2.715683 3.490176 19 H 2.412272 3.317672 4.376922 2.760912 3.570581 20 H 3.934028 4.173660 5.078948 3.751150 4.410128 21 C 3.492511 2.715003 3.490539 3.102932 4.055376 22 H 3.348260 2.761363 3.571786 3.318522 4.377361 23 H 4.561787 3.750103 4.410029 4.173544 5.077867 6 7 8 9 10 6 O 0.000000 7 C 1.449502 0.000000 8 H 2.082535 1.097924 0.000000 9 H 2.072623 1.098385 1.860210 0.000000 10 C 4.193195 4.570018 4.816107 5.522236 0.000000 11 H 5.119077 5.453325 5.775265 6.337724 1.084889 12 C 3.710984 3.651444 3.768951 4.625630 1.437841 13 H 4.457249 4.106423 4.232094 4.968937 2.181079 14 C 3.794881 4.569586 4.815844 5.521752 1.365657 15 H 4.509318 5.452686 5.774850 6.336993 2.149096 16 C 2.742205 3.649903 3.767899 4.623992 2.393832 17 H 2.926734 4.105003 4.231164 4.967374 3.373896 18 C 3.492617 3.338053 3.022862 4.413917 2.529476 19 H 3.347572 2.754586 2.273362 3.752834 3.419850 20 H 4.561667 4.359141 3.894074 5.419621 2.998171 21 C 2.934126 3.337917 3.022882 4.413784 2.915960 22 H 2.412935 2.755223 2.273894 3.753467 3.854793 23 H 3.933830 4.359416 3.894800 5.419929 3.480072 11 12 13 14 15 11 H 0.000000 12 C 2.191034 0.000000 13 H 2.501082 1.090756 0.000000 14 C 2.149059 2.393793 3.373840 0.000000 15 H 2.520092 3.399960 4.299065 1.084860 0.000000 16 C 3.399998 2.681999 3.768478 1.438021 2.191190 17 H 4.299108 3.768666 4.851720 2.181122 2.501063 18 C 3.469504 1.511471 2.200620 2.916196 3.990374 19 H 4.306518 2.139761 2.482651 3.854426 4.937520 20 H 3.783540 2.157931 2.576001 3.481418 4.482457 21 C 3.990165 2.533726 3.510438 2.529326 3.469269 22 H 4.937928 3.284936 4.171231 3.420094 4.306618 23 H 4.481028 3.286385 4.213311 2.997045 3.782238 16 17 18 19 20 16 C 0.000000 17 H 1.090832 0.000000 18 C 2.533827 3.510485 0.000000 19 H 3.284193 4.170585 1.110045 0.000000 20 H 3.287392 4.213998 1.107203 1.768684 0.000000 21 C 1.511624 2.200608 1.541853 2.191337 2.181669 22 H 2.139924 2.482682 2.191316 2.315229 2.903815 23 H 2.157994 2.575813 2.181652 2.904636 2.291887 21 22 23 21 C 0.000000 22 H 1.110017 0.000000 23 H 1.107196 1.768707 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): 1.9131786 1.1098422 1.0329611 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 383.9445538253 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= 0.000027 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246355742142E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=6.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.19D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.76D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.91D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=5.22D-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 8 -0.000801720 0.001503738 -0.002232889 2 6 -0.039115687 0.020273163 0.028692835 3 1 0.003250653 -0.002450729 -0.002304770 4 6 -0.039116016 -0.020305930 0.028659360 5 1 0.003261595 0.002452323 -0.002314204 6 8 -0.000804861 -0.001494372 -0.002227120 7 6 -0.003342032 0.000002121 -0.001934888 8 1 -0.000031184 -0.000000478 -0.000101252 9 1 -0.000287550 0.000000731 -0.000244938 10 6 -0.005246348 0.009505768 -0.006916988 11 1 -0.002092647 -0.000784964 0.002467546 12 6 0.048003104 0.010496996 -0.020514110 13 1 -0.000007579 0.000291119 -0.000166309 14 6 -0.005239904 -0.009486694 -0.006932618 15 1 -0.002089042 0.000785588 0.002468198 16 6 0.048017698 -0.010504167 -0.020541887 17 1 -0.000016941 -0.000289768 -0.000161028 18 6 -0.001312705 -0.000173368 0.001891928 19 1 -0.000233157 0.000215247 0.001037775 20 1 -0.000629523 -0.000325249 -0.000766351 21 6 -0.001305748 0.000176493 0.001875923 22 1 -0.000233367 -0.000216232 0.001034414 23 1 -0.000627036 0.000328664 -0.000768624 ------------------------------------------------------------------- Cartesian Forces: Max 0.048017698 RMS 0.012990978 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 = 0.000015250 at pt 45 Maximum DWI gradient std dev = 0.004528626 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03069 # 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 8 0 1.676666 -1.163322 -0.183251 2 6 0 0.540429 0.738865 -0.926539 3 1 0 0.424098 1.374535 -1.794274 4 6 0 0.540496 -0.737341 -0.928066 5 1 0 0.422707 -1.371910 -1.796237 6 8 0 1.677178 1.163013 -0.181076 7 6 0 2.336389 -0.000767 0.375488 8 1 0 2.197830 -0.001804 1.464758 9 1 0 3.378224 -0.000690 0.027328 10 6 0 -2.054349 -0.678754 -0.696846 11 1 0 -2.680823 -1.261664 -1.363109 12 6 0 -1.030220 -1.337246 0.086498 13 1 0 -0.957057 -2.424539 0.022798 14 6 0 -2.053519 0.680845 -0.696093 15 1 0 -2.679355 1.265335 -1.361523 16 6 0 -1.028107 1.337113 0.087786 17 1 0 -0.954517 2.424573 0.026022 18 6 0 -0.725519 -0.772039 1.457264 19 1 0 0.264654 -1.158225 1.778400 20 1 0 -1.452391 -1.148848 2.201534 21 6 0 -0.725152 0.769904 1.458298 22 1 0 0.264799 1.155179 1.781105 23 1 0 -1.452781 1.146041 2.202156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.337055 0.000000 3 H 3.256538 1.081930 0.000000 4 C 1.423759 1.476208 2.285583 0.000000 5 H 2.053691 2.285959 2.746447 1.081792 0.000000 6 O 2.326336 1.424014 2.053621 2.336961 3.257036 7 C 1.448778 2.338333 3.202527 2.338167 3.202905 8 H 2.082467 3.002311 3.957489 3.002228 3.957568 9 H 2.071559 3.083810 3.733141 3.083526 3.733727 10 C 3.797244 2.965683 3.400447 2.605785 2.797308 11 H 4.515468 3.816959 4.095850 3.292579 3.135547 12 C 2.725848 2.793460 3.606397 1.963765 2.378421 13 H 2.927392 3.626408 4.431964 2.448151 2.514093 14 C 4.192641 2.604811 2.797461 2.965464 3.399384 15 H 5.124609 3.291412 3.135381 3.816548 4.094732 16 C 3.693432 1.961393 2.377488 2.792102 3.604610 17 H 4.454201 2.446190 2.513291 3.625334 4.430650 18 C 2.935113 3.093214 4.062253 2.700703 3.501934 19 H 2.416998 3.315373 4.382270 2.752851 3.584505 20 H 3.934261 4.161687 5.084796 3.733006 4.421304 21 C 3.492961 2.700019 3.502224 3.093280 4.061643 22 H 3.350747 2.753293 3.585641 3.316210 4.382749 23 H 4.562539 3.731945 4.421124 4.161559 5.083767 6 7 8 9 10 6 O 0.000000 7 C 1.448691 0.000000 8 H 2.082461 1.098047 0.000000 9 H 2.071520 1.098470 1.859983 0.000000 10 C 4.193140 4.570355 4.817864 5.522414 0.000000 11 H 5.125275 5.457563 5.778004 6.343140 1.084509 12 C 3.694982 3.633695 3.755437 4.606979 1.447785 13 H 4.455479 4.104369 4.231099 4.966863 2.183965 14 C 3.796819 4.569920 4.817598 5.521926 1.359600 15 H 4.514788 5.456914 5.777581 6.342397 2.147536 16 C 2.724182 3.632152 3.754387 4.605337 2.394273 17 H 2.925789 4.102982 4.230196 4.965335 3.370877 18 C 3.493070 3.337720 3.023125 4.413661 2.532723 19 H 3.350062 2.756802 2.274390 3.755058 3.425567 20 H 4.562427 4.359746 3.896494 5.420358 2.997324 21 C 2.934837 3.337580 3.023144 4.413523 2.917194 22 H 2.417649 2.757436 2.274927 3.755687 3.857720 23 H 3.934047 4.360011 3.897212 5.420654 3.477927 11 12 13 14 15 11 H 0.000000 12 C 2.198082 0.000000 13 H 2.498877 1.091612 0.000000 14 C 2.147501 2.394218 3.370822 0.000000 15 H 2.527000 3.404386 4.300910 1.084480 0.000000 16 C 3.404440 2.674360 3.762885 1.447973 2.198243 17 H 4.300949 3.763067 4.849114 2.183998 2.498836 18 C 3.466620 1.513705 2.200469 2.917431 3.989227 19 H 4.307622 2.138054 2.485612 3.857359 4.939630 20 H 3.772062 2.164971 2.572865 3.479278 4.475388 21 C 3.989016 2.532781 3.509830 2.532566 3.466375 22 H 4.940030 3.280388 4.171205 3.425800 4.307701 23 H 4.473951 3.289572 4.212409 2.996188 3.770746 16 17 18 19 20 16 C 0.000000 17 H 1.091696 0.000000 18 C 2.532894 3.509875 0.000000 19 H 3.279652 4.170569 1.110274 0.000000 20 H 3.290585 4.213083 1.106466 1.768438 0.000000 21 C 1.513872 2.200444 1.541943 2.190858 2.182404 22 H 2.138232 2.485640 2.190838 2.313405 2.904143 23 H 2.165044 2.572639 2.182385 2.904960 2.294889 21 22 23 21 C 0.000000 22 H 1.110245 0.000000 23 H 1.106458 1.768460 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): 1.9170944 1.1131989 1.0354860 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 384.1360330698 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333082501635E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=4.98D-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=3.64D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=7.49D-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=3.25D-09 Max=3.45D-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 8 -0.001386482 0.001701602 -0.002499932 2 6 -0.042731850 0.020287827 0.031898710 3 1 0.003101673 -0.002770725 -0.002025780 4 6 -0.042754216 -0.020335007 0.031876116 5 1 0.003114978 0.002773488 -0.002035832 6 8 -0.001391913 -0.001691728 -0.002495669 7 6 -0.004031061 0.000001673 -0.002274019 8 1 -0.000042258 -0.000000403 -0.000120141 9 1 -0.000345034 0.000000830 -0.000292456 10 6 -0.004509704 0.007973676 -0.006679652 11 1 -0.002285474 -0.000896557 0.002840840 12 6 0.052022966 0.012085285 -0.023674505 13 1 0.000197526 0.000405841 -0.000263320 14 6 -0.004497983 -0.007953842 -0.006693747 15 1 -0.002281153 0.000897137 0.002841255 16 6 0.052013632 -0.012082149 -0.023691721 17 1 0.000186910 -0.000404336 -0.000257455 18 6 -0.001066908 -0.000093761 0.001582701 19 1 -0.000311111 0.000237020 0.001275917 20 1 -0.000817459 -0.000417106 -0.001071873 21 6 -0.001058826 0.000097964 0.001563092 22 1 -0.000311630 -0.000237978 0.001272040 23 1 -0.000814624 0.000421247 -0.001074569 ------------------------------------------------------------------- Cartesian Forces: Max 0.052022966 RMS 0.014103793 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 = 0.000010961 at pt 45 Maximum DWI gradient std dev = 0.003250170 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28834 # 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 8 0 1.676257 -1.162898 -0.183870 2 6 0 0.526476 0.745190 -0.916000 3 1 0 0.435228 1.363877 -1.801599 4 6 0 0.526532 -0.743684 -0.917532 5 1 0 0.433890 -1.361240 -1.803601 6 8 0 1.676767 1.162592 -0.181694 7 6 0 2.335009 -0.000767 0.374721 8 1 0 2.197643 -0.001806 1.464271 9 1 0 3.376814 -0.000687 0.026142 10 6 0 -2.055631 -0.676433 -0.698891 11 1 0 -2.689763 -1.265270 -1.351843 12 6 0 -1.013271 -1.333204 0.078584 13 1 0 -0.955850 -2.422867 0.021599 14 6 0 -2.054797 0.678531 -0.698143 15 1 0 -2.688277 1.268944 -1.350257 16 6 0 -1.011167 1.333074 0.079870 17 1 0 -0.953352 2.422908 0.024846 18 6 0 -0.725808 -0.772054 1.457692 19 1 0 0.263330 -1.157326 1.783627 20 1 0 -1.455847 -1.150576 2.196907 21 6 0 -0.725438 0.769921 1.458718 22 1 0 0.263474 1.154277 1.786316 23 1 0 -1.456225 1.147786 2.197519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.344954 0.000000 3 H 3.246812 1.084151 0.000000 4 C 1.426838 1.488875 2.287296 0.000000 5 H 2.050938 2.287675 2.725118 1.084010 0.000000 6 O 2.325491 1.427095 2.050860 2.344864 3.247315 7 C 1.447939 2.343758 3.194963 2.343594 3.195345 8 H 2.082390 3.002747 3.954377 3.002662 3.954476 9 H 2.070443 3.093281 3.722311 3.093003 3.722884 10 C 3.798537 2.955576 3.403411 2.592276 2.808391 11 H 4.520704 3.817866 4.108559 3.287131 3.157610 12 C 2.707665 2.771235 3.592698 1.926337 2.374381 13 H 2.925359 3.621183 4.427028 2.428802 2.527802 14 C 4.192385 2.591308 2.808476 2.955348 3.402391 15 H 5.130640 3.285960 3.157373 3.817449 4.107470 16 C 3.677184 1.923983 2.373379 2.769883 3.590958 17 H 4.451562 2.426895 2.526974 3.620143 4.425769 18 C 2.935541 3.082963 4.066101 2.685302 3.511135 19 H 2.422280 3.313126 4.386326 2.745293 3.597066 20 H 3.934250 4.148943 5.087896 3.714178 4.429396 21 C 3.493140 2.684621 3.511352 3.083017 4.065540 22 H 3.353638 2.745730 3.598133 3.313947 4.386841 23 H 4.563192 3.713110 4.429134 4.148798 5.086916 6 7 8 9 10 6 O 0.000000 7 C 1.447854 0.000000 8 H 2.082386 1.098176 0.000000 9 H 2.070404 1.098574 1.859747 0.000000 10 C 4.192888 4.570218 4.819205 5.522116 0.000000 11 H 5.131311 5.461531 5.780448 6.348335 1.084065 12 C 3.678729 3.615808 3.742021 4.588158 1.456822 13 H 4.452810 4.101343 4.229345 4.963764 2.186013 14 C 3.798106 4.569778 4.818935 5.521623 1.354964 15 H 4.520007 5.460871 5.780016 6.347579 2.146861 16 C 2.706006 3.614272 3.740980 4.586521 2.394890 17 H 2.923796 4.099991 4.228469 4.962272 3.368194 18 C 3.493252 3.337111 3.023225 4.413144 2.535434 19 H 3.352955 2.759438 2.275694 3.757705 3.430996 20 H 4.563087 4.360391 3.899284 5.421169 2.995029 21 C 2.935257 3.336967 3.023243 4.413002 2.918327 22 H 2.422918 2.760070 2.276236 3.758329 3.860829 23 H 3.934020 4.360644 3.899995 5.421451 3.475091 11 12 13 14 15 11 H 0.000000 12 C 2.204849 0.000000 13 H 2.496563 1.092662 0.000000 14 C 2.146827 2.394818 3.368142 0.000000 15 H 2.534215 3.408578 4.302645 1.084038 0.000000 16 C 3.408648 2.666279 3.756800 1.457016 2.205011 17 H 4.302680 3.756974 4.845776 2.186034 2.496499 18 C 3.463216 1.516398 2.200106 2.918566 3.987673 19 H 4.308548 2.137245 2.488521 3.860474 4.941660 20 H 3.758900 2.171754 2.569180 3.476447 4.467140 21 C 3.987459 2.531946 3.508888 2.535270 3.462961 22 H 4.942050 3.276276 4.170963 3.431216 4.308604 23 H 4.465695 3.292629 4.211243 2.993885 3.757572 16 17 18 19 20 16 C 0.000000 17 H 1.092752 0.000000 18 C 2.532072 3.508932 0.000000 19 H 3.275550 4.170336 1.110433 0.000000 20 H 3.293647 4.211905 1.105746 1.768167 0.000000 21 C 1.516577 2.200068 1.541975 2.190322 2.183284 22 H 2.137436 2.488547 2.190302 2.311604 2.904651 23 H 2.171830 2.568915 2.183264 2.905464 2.298363 21 22 23 21 C 0.000000 22 H 1.110404 0.000000 23 H 1.105738 1.768189 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): 1.9214879 1.1168049 1.0381422 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 384.3591107627 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000051 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424942303881E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=9.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-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=4.90D-07 Max=5.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.46D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.47D-08 Max=9.51D-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 8 -0.002077367 0.001833449 -0.002676125 2 6 -0.044549841 0.019342089 0.033888903 3 1 0.002740083 -0.002956780 -0.001613639 4 6 -0.044598791 -0.019404649 0.033882344 5 1 0.002754684 0.002960422 -0.001623111 6 8 -0.002084419 -0.001823615 -0.002673680 7 6 -0.004632856 0.000001034 -0.002534951 8 1 -0.000056931 -0.000000299 -0.000135991 9 1 -0.000396152 0.000000843 -0.000331566 10 6 -0.003465175 0.006324745 -0.006111584 11 1 -0.002370101 -0.000968679 0.003129973 12 6 0.053976133 0.013202108 -0.025892677 13 1 0.000438933 0.000513487 -0.000369114 14 6 -0.003449624 -0.006305079 -0.006124147 15 1 -0.002365236 0.000969131 0.003129985 16 6 0.053935217 -0.013185798 -0.025893127 17 1 0.000427516 -0.000511724 -0.000362934 18 6 -0.000727248 -0.000009706 0.001070865 19 1 -0.000393387 0.000235957 0.001478589 20 1 -0.000998033 -0.000491141 -0.001379164 21 6 -0.000718683 0.000015148 0.001049025 22 1 -0.000394082 -0.000236812 0.001473945 23 1 -0.000994640 0.000495869 -0.001381820 ------------------------------------------------------------------- Cartesian Forces: Max 0.053976133 RMS 0.014672636 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 = 0.000007947 at pt 45 Maximum DWI gradient std dev = 0.002420749 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54600 # 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 8 0 1.675688 -1.162460 -0.184507 2 6 0 0.512509 0.750984 -0.905249 3 1 0 0.444524 1.352955 -1.807076 4 6 0 0.512545 -0.749499 -0.906779 5 1 0 0.443240 -1.350304 -1.809113 6 8 0 1.676197 1.162156 -0.182330 7 6 0 2.333487 -0.000767 0.373902 8 1 0 2.197400 -0.001806 1.463744 9 1 0 3.375258 -0.000684 0.024853 10 6 0 -2.056533 -0.674668 -0.700681 11 1 0 -2.698650 -1.268998 -1.339898 12 6 0 -0.996360 -1.328978 0.070301 13 1 0 -0.953759 -2.420858 0.020034 14 6 0 -2.055693 0.676771 -0.699936 15 1 0 -2.697145 1.272673 -1.338313 16 6 0 -0.994274 1.328856 0.071589 17 1 0 -0.951305 2.420906 0.023305 18 6 0 -0.725978 -0.772044 1.457928 19 1 0 0.261734 -1.156490 1.789414 20 1 0 -1.459867 -1.152501 2.191279 21 6 0 -0.725606 0.769913 1.458948 22 1 0 0.261875 1.153438 1.792084 23 1 0 -1.460231 1.149730 2.191882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352387 0.000000 3 H 3.236636 1.086409 0.000000 4 C 1.430076 1.500484 2.288116 0.000000 5 H 2.047819 2.288489 2.703260 1.086268 0.000000 6 O 2.324618 1.430330 2.047736 2.352305 3.237139 7 C 1.447084 2.348897 3.187069 2.348739 3.187451 8 H 2.082314 3.002945 3.950470 3.002858 3.950584 9 H 2.069322 3.102487 3.711807 3.102223 3.712363 10 C 3.799191 2.945218 3.404504 2.578418 2.816731 11 H 4.525606 3.818480 4.119761 3.281652 3.177774 12 C 2.689330 2.748567 3.576794 1.888723 2.367509 13 H 2.922224 3.614785 4.419863 2.408832 2.538400 14 C 4.191855 2.577464 2.816748 2.944975 3.403524 15 H 5.136420 3.280485 3.177463 3.818051 4.118699 16 C 3.660729 1.886409 2.366453 2.747228 3.575106 17 H 4.448010 2.406990 2.537548 3.613777 4.418658 18 C 2.935646 3.072144 4.067672 2.669511 3.517815 19 H 2.428099 3.310974 4.389244 2.738248 3.608311 20 H 3.933975 4.135457 5.088306 3.694697 4.434420 21 C 3.493025 2.668841 3.517962 3.072181 4.067155 22 H 3.356957 2.738684 3.609310 3.311776 4.389788 23 H 4.563708 3.693632 4.434079 4.135289 5.087370 6 7 8 9 10 6 O 0.000000 7 C 1.447002 0.000000 8 H 2.082311 1.098306 0.000000 9 H 2.069283 1.098691 1.859505 0.000000 10 C 4.192360 4.569590 4.820106 5.521323 0.000000 11 H 5.137096 5.465155 5.782515 6.353229 1.083577 12 C 3.662258 3.597805 3.728695 4.569187 1.465094 13 H 4.449226 4.097322 4.226808 4.959602 2.187400 14 C 3.798752 4.569145 4.819832 5.520824 1.351440 15 H 4.524890 5.464484 5.782075 6.352460 2.146880 16 C 2.687690 3.596287 3.727671 4.567567 2.395601 17 H 2.920702 4.096007 4.225960 4.958149 3.365749 18 C 3.493140 3.336212 3.023151 4.412351 2.537608 19 H 3.356278 2.762523 2.277314 3.760797 3.436144 20 H 4.563612 4.361065 3.902436 5.422040 2.991282 21 C 2.935355 3.336064 3.023167 4.412203 2.919277 22 H 2.428722 2.763151 2.277861 3.761417 3.864047 23 H 3.933728 4.361306 3.903138 5.422308 3.471444 11 12 13 14 15 11 H 0.000000 12 C 2.211345 0.000000 13 H 2.494161 1.093866 0.000000 14 C 2.146849 2.395513 3.365698 0.000000 15 H 2.541672 3.412543 4.304262 1.083552 0.000000 16 C 3.412629 2.657835 3.750286 1.465291 2.211504 17 H 4.304292 3.750449 4.841766 2.187409 2.494073 18 C 3.459224 1.519471 2.199548 2.919518 3.985641 19 H 4.309191 2.137265 2.491335 3.863700 4.943528 20 H 3.743977 2.178195 2.564991 3.472805 4.457616 21 C 3.985423 2.531203 3.507640 2.537437 3.458959 22 H 4.943906 3.272626 4.170553 3.436349 4.309222 23 H 4.456163 3.295493 4.209813 2.990130 3.742639 16 17 18 19 20 16 C 0.000000 17 H 1.093962 0.000000 18 C 2.531343 3.507684 0.000000 19 H 3.271914 4.169936 1.110521 0.000000 20 H 3.296512 4.210462 1.105054 1.767886 0.000000 21 C 1.519659 2.199498 1.541957 2.189766 2.184290 22 H 2.137471 2.491357 2.189747 2.309929 2.905358 23 H 2.178266 2.564688 2.184268 2.906165 2.302231 21 22 23 21 C 0.000000 22 H 1.110491 0.000000 23 H 1.105046 1.767909 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): 1.9263633 1.1206629 1.0409343 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 384.6142680567 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000093 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518998878787E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=8.02D-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=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.72D-08 Max=5.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.86D-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 8 -0.002829298 0.001909136 -0.002779822 2 6 -0.044952554 0.017876720 0.034891090 3 1 0.002263598 -0.003029371 -0.001164721 4 6 -0.045030829 -0.017955119 0.034904344 5 1 0.002278277 0.003033372 -0.001172583 6 8 -0.002836958 -0.001900019 -0.002779373 7 6 -0.005149780 0.000000278 -0.002723501 8 1 -0.000074594 -0.000000164 -0.000148948 9 1 -0.000441656 0.000000763 -0.000363681 10 6 -0.002305126 0.004863357 -0.005385281 11 1 -0.002373824 -0.001008271 0.003351165 12 6 0.054407551 0.013858851 -0.027221527 13 1 0.000686955 0.000601812 -0.000474047 14 6 -0.002287945 -0.004844311 -0.005396541 15 1 -0.002368646 0.001008500 0.003350636 16 6 0.054329164 -0.013827189 -0.027200286 17 1 0.000674975 -0.000599606 -0.000467676 18 6 -0.000360902 0.000066836 0.000435118 19 1 -0.000476749 0.000215085 0.001640376 20 1 -0.001162855 -0.000543217 -0.001670053 21 6 -0.000352587 -0.000060007 0.000412706 22 1 -0.000477475 -0.000215783 0.001634785 23 1 -0.001158742 0.000548347 -0.001672180 ------------------------------------------------------------------- Cartesian Forces: Max 0.054407551 RMS 0.014830270 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 = 0.000006217 at pt 45 Maximum DWI gradient std dev = 0.001902303 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80367 # 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 8 0 1.674939 -1.162011 -0.185161 2 6 0 0.498590 0.756279 -0.894315 3 1 0 0.451962 1.341898 -1.810872 4 6 0 0.498598 -0.754821 -0.895838 5 1 0 0.450731 -1.339233 -1.812936 6 8 0 1.675446 1.161709 -0.182984 7 6 0 2.331815 -0.000767 0.373034 8 1 0 2.197086 -0.001807 1.463173 9 1 0 3.373543 -0.000682 0.023455 10 6 0 -2.057068 -0.673323 -0.702233 11 1 0 -2.707441 -1.272827 -1.327233 12 6 0 -0.979495 -1.324612 0.061724 13 1 0 -0.950769 -2.418557 0.018092 14 6 0 -2.056223 0.675432 -0.701491 15 1 0 -2.705917 1.276502 -1.325651 16 6 0 -0.977440 1.324502 0.063023 17 1 0 -0.948360 2.418616 0.021387 18 6 0 -0.726036 -0.772012 1.457956 19 1 0 0.259834 -1.155762 1.795730 20 1 0 -1.464470 -1.154580 2.184621 21 6 0 -0.725662 0.769883 1.458968 22 1 0 0.259972 1.152707 1.798377 23 1 0 -1.464817 1.151828 2.185218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359350 0.000000 3 H 3.226169 1.088669 0.000000 4 C 1.433403 1.511101 2.288164 0.000000 5 H 2.044443 2.288521 2.681133 1.088530 0.000000 6 O 2.323721 1.433651 2.044358 2.359284 3.226667 7 C 1.446221 2.353721 3.179000 2.353576 3.179376 8 H 2.082238 3.002887 3.945931 3.002803 3.946056 9 H 2.068202 3.111373 3.701744 3.111131 3.702281 10 C 3.799218 2.934629 3.403737 2.564284 2.822438 11 H 4.530107 3.818813 4.129470 3.276144 3.195992 12 C 2.670845 2.725593 3.558927 1.851039 2.357988 13 H 2.917973 3.607315 4.410645 2.388295 2.545939 14 C 4.190986 2.563355 2.822392 2.934366 3.402793 15 H 5.141884 3.274989 3.195609 3.818367 4.128432 16 C 3.644099 1.848794 2.356899 2.724277 3.557299 17 H 4.443562 2.386533 2.545073 3.606340 4.409493 18 C 2.935407 3.060810 4.067128 2.653369 3.522109 19 H 2.434439 3.308965 4.391218 2.731721 3.618366 20 H 3.933422 4.121266 5.086165 3.674597 4.436502 21 C 3.492601 2.652719 3.522194 3.060824 4.066648 22 H 3.360725 2.732157 3.619300 3.309743 4.391781 23 H 4.564057 3.673547 4.436091 4.121069 5.085267 6 7 8 9 10 6 O 0.000000 7 C 1.446142 0.000000 8 H 2.082237 1.098434 0.000000 9 H 2.068164 1.098818 1.859258 0.000000 10 C 4.191494 4.568460 4.820555 5.520019 0.000000 11 H 5.142565 5.468377 5.784138 6.357757 1.083059 12 C 3.645599 3.579701 3.715447 4.550077 1.472743 13 H 4.444744 4.092317 4.223498 4.954375 2.188289 14 C 3.798773 4.568012 4.820277 5.519514 1.348755 15 H 4.529372 5.467696 5.783689 6.356974 2.147434 16 C 2.669237 3.578214 3.714449 4.548486 2.396355 17 H 2.916495 4.091041 4.222680 4.952964 3.363472 18 C 3.492718 3.335016 3.022894 4.411269 2.539252 19 H 3.360051 2.766078 2.279288 3.764353 3.441017 20 H 4.563970 4.361756 3.905939 5.422959 2.986086 21 C 2.935108 3.334865 3.022909 4.411116 2.919979 22 H 2.435045 2.766702 2.279841 3.764967 3.867313 23 H 3.933158 4.361984 3.906629 5.423211 3.466887 11 12 13 14 15 11 H 0.000000 12 C 2.217585 0.000000 13 H 2.491685 1.095192 0.000000 14 C 2.147405 2.396250 3.363421 0.000000 15 H 2.549330 3.416305 4.305770 1.083034 0.000000 16 C 3.416407 2.649115 3.743424 1.472939 2.217736 17 H 4.305798 3.743575 4.837175 2.188288 2.491574 18 C 3.454571 1.522850 2.198823 2.920223 3.983065 19 H 4.309446 2.138042 2.494035 3.866976 4.945160 20 H 3.727208 2.184217 2.560347 3.468250 4.446725 21 C 3.982842 2.530540 3.506130 2.539075 3.454298 22 H 4.945523 3.269458 4.170041 3.441205 4.309452 23 H 4.445265 3.298108 4.208126 2.984930 3.725866 16 17 18 19 20 16 C 0.000000 17 H 1.095292 0.000000 18 C 2.530694 3.506175 0.000000 19 H 3.268766 4.169436 1.110538 0.000000 20 H 3.299125 4.208762 1.104393 1.767614 0.000000 21 C 1.523042 2.198762 1.541895 2.189228 2.185398 22 H 2.138260 2.494050 2.189210 2.308470 2.906279 23 H 2.184277 2.560009 2.185375 2.907076 2.306408 21 22 23 21 C 0.000000 22 H 1.110507 0.000000 23 H 1.104387 1.767638 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): 1.9317068 1.1247722 1.0438635 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 384.9012036794 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000136 0.000001 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612959011106E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=6.65D-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=4.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.24D-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 8 -0.003601970 0.001934100 -0.002822159 2 6 -0.044157921 0.016126286 0.035019365 3 1 0.001742865 -0.003010350 -0.000737510 4 6 -0.044266939 -0.016220473 0.035055236 5 1 0.001756489 0.003014083 -0.000742992 6 8 -0.003609116 -0.001926471 -0.002823871 7 6 -0.005583864 -0.000000603 -0.002846376 8 1 -0.000094581 -0.000000005 -0.000159190 9 1 -0.000481851 0.000000593 -0.000389748 10 6 -0.001132504 0.003671260 -0.004589784 11 1 -0.002315342 -0.001020821 0.003513195 12 6 0.053600793 0.014062109 -0.027701021 13 1 0.000920373 0.000663165 -0.000570778 14 6 -0.001116194 -0.003653009 -0.004599923 15 1 -0.002310135 0.001020718 0.003512015 16 6 0.053480651 -0.014013446 -0.027654410 17 1 0.000907912 -0.000660301 -0.000564242 18 6 -0.000010638 0.000130494 -0.000261976 19 1 -0.000558375 0.000178516 0.001759097 20 1 -0.001306121 -0.000571898 -0.001931561 21 6 -0.000003380 -0.000122134 -0.000283164 22 1 -0.000558989 -0.000179027 0.001752451 23 1 -0.001301162 0.000577216 -0.001932652 ------------------------------------------------------------------- Cartesian Forces: Max 0.053600793 RMS 0.014641894 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= -0.0010379419 Current lowest Hessian eigenvalue = 0.0006211241 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005339 at pt 67 Maximum DWI gradient std dev = 0.001577706 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06134 # 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 8 0 1.673990 -1.161551 -0.185833 2 6 0 0.484781 0.761110 -0.883226 3 1 0 0.457592 1.330779 -1.813189 4 6 0 0.484748 -0.759684 -0.884733 5 1 0 0.456408 -1.328102 -1.815271 6 8 0 1.674496 1.161251 -0.183657 7 6 0 2.329981 -0.000767 0.372116 8 1 0 2.196686 -0.001806 1.462557 9 1 0 3.371647 -0.000680 0.021937 10 6 0 -2.057246 -0.672290 -0.703560 11 1 0 -2.716118 -1.276749 -1.313774 12 6 0 -0.962682 -1.320153 0.052928 13 1 0 -0.946879 -2.416023 0.015765 14 6 0 -2.056396 0.674405 -0.702821 15 1 0 -2.714574 1.280424 -1.312198 16 6 0 -0.960671 1.320062 0.054246 17 1 0 -0.944518 2.416094 0.019084 18 6 0 -0.725990 -0.771961 1.457758 19 1 0 0.257592 -1.155180 1.802561 20 1 0 -1.469678 -1.156772 2.176897 21 6 0 -0.725614 0.769835 1.458764 22 1 0 0.257728 1.152124 1.805181 23 1 0 -1.470004 1.154040 2.177492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365840 0.000000 3 H 3.215528 1.090915 0.000000 4 C 1.436751 1.520795 2.287533 0.000000 5 H 2.040909 2.287864 2.658883 1.090781 0.000000 6 O 2.322803 1.436986 2.040826 2.365797 3.216019 7 C 1.445355 2.358199 3.170870 2.358073 3.171238 8 H 2.082164 3.002558 3.940907 3.002479 3.941038 9 H 2.067082 3.119878 3.692179 3.119667 3.692695 10 C 3.798623 2.923836 3.401172 2.549940 2.825677 11 H 4.534156 3.818900 4.137759 3.270623 3.212329 12 C 2.652207 2.702441 3.539352 1.813391 2.346071 13 H 2.912610 3.598889 4.399561 2.367258 2.550583 14 C 4.189725 2.549048 2.825576 2.923546 3.400260 15 H 5.146983 3.269492 3.211879 3.818433 4.136741 16 C 3.627324 1.811246 2.344974 2.701160 3.537793 17 H 4.438256 2.365593 2.549715 3.597951 4.398461 18 C 2.934805 3.049012 4.064662 2.636912 3.524213 19 H 2.441298 3.307148 4.392453 2.725723 3.627414 20 H 3.932577 4.106401 5.081640 3.653907 4.435827 21 C 3.491855 2.636294 3.524247 3.048997 4.064212 22 H 3.364970 2.726165 3.628287 3.307897 4.393024 23 H 4.564205 3.652885 4.435358 4.106169 5.080773 6 7 8 9 10 6 O 0.000000 7 C 1.445279 0.000000 8 H 2.082164 1.098558 0.000000 9 H 2.067045 1.098952 1.859011 0.000000 10 C 4.190234 4.566813 4.820534 5.518178 0.000000 11 H 5.147669 5.471149 5.785251 6.361867 1.082518 12 C 3.628780 3.561500 3.702255 4.530825 1.479889 13 H 4.439398 4.086350 4.219437 4.948089 2.188823 14 C 3.798171 4.566361 4.820252 5.517669 1.346695 15 H 4.533403 5.470457 5.784795 6.361072 2.148397 16 C 2.650646 3.560059 3.701294 4.529281 2.397125 17 H 2.911179 4.085118 4.218651 4.946724 3.361323 18 C 3.491974 3.333514 3.022449 4.409885 2.540368 19 H 3.364302 2.770133 2.281657 3.768399 3.445620 20 H 4.564129 4.362452 3.909789 5.423913 2.979428 21 C 2.934498 3.333360 3.022463 4.409729 2.920379 22 H 2.441882 2.770751 2.282214 3.769006 3.870577 23 H 3.932297 4.362665 3.910464 5.424148 3.461328 11 12 13 14 15 11 H 0.000000 12 C 2.223578 0.000000 13 H 2.489141 1.096613 0.000000 14 C 2.148371 2.397004 3.361270 0.000000 15 H 2.557174 3.419897 4.307197 1.082496 0.000000 16 C 3.420015 2.640216 3.736308 1.480080 2.223717 17 H 4.307223 3.736444 4.832118 2.188813 2.489007 18 C 3.449175 1.526461 2.197971 2.920626 3.979875 19 H 4.309208 2.139509 2.496621 3.870253 4.946479 20 H 3.708476 2.189744 2.555293 3.462690 4.434351 21 C 3.979646 2.529946 3.504411 2.540185 3.448898 22 H 4.946824 3.266794 4.169503 3.445789 4.309187 23 H 4.432886 3.300421 4.206194 2.978273 3.707137 16 17 18 19 20 16 C 0.000000 17 H 1.096715 0.000000 18 C 2.530114 3.504458 0.000000 19 H 3.266127 4.168915 1.110486 0.000000 20 H 3.301429 4.206818 1.103771 1.767368 0.000000 21 C 1.526654 2.197900 1.541796 2.188737 2.186586 22 H 2.139736 2.496629 2.188723 2.307305 2.907422 23 H 2.189784 2.554925 2.186562 2.908205 2.310812 21 22 23 21 C 0.000000 22 H 1.110455 0.000000 23 H 1.103766 1.767393 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): 1.9374965 1.1291343 1.0469305 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 385.2194133721 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000179 0.000001 0.000155 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704816001608E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=9.86D-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=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.37D-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= 33 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.40D-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 8 -0.004357144 0.001910139 -0.002808485 2 6 -0.042271616 0.014203260 0.034309655 3 1 0.001228155 -0.002918896 -0.000366079 4 6 -0.042411242 -0.014312493 0.034369837 5 1 0.001239790 0.002921712 -0.000368681 6 8 -0.004362665 -0.001904848 -0.002812544 7 6 -0.005934394 -0.000001655 -0.002909065 8 1 -0.000116279 0.000000174 -0.000166842 9 1 -0.000516526 0.000000335 -0.000410135 10 6 -0.000003001 0.002734634 -0.003767296 11 1 -0.002207060 -0.001009963 0.003618963 12 6 0.051675666 0.013808231 -0.027350214 13 1 0.001124058 0.000692441 -0.000653249 14 6 0.000009794 -0.002717192 -0.003776335 15 1 -0.002202166 0.001009402 0.003617048 16 6 0.051511453 -0.013741558 -0.027276032 17 1 0.001111121 -0.000688725 -0.000646526 18 6 0.000294710 0.000178747 -0.000969611 19 1 -0.000635788 0.000130434 0.001833865 20 1 -0.001423329 -0.000576770 -0.002153552 21 6 0.000300051 -0.000168709 -0.000987748 22 1 -0.000636149 -0.000130744 0.001826116 23 1 -0.001417440 0.000582042 -0.002153091 ------------------------------------------------------------------- Cartesian Forces: Max 0.051675666 RMS 0.014132286 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001386410 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31902 # 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 8 0 1.672815 -1.161083 -0.186526 2 6 0 0.471141 0.765502 -0.872007 3 1 0 0.461508 1.319613 -1.814249 4 6 0 0.471057 -0.764114 -0.873491 5 1 0 0.460366 -1.316929 -1.816336 6 8 0 1.673319 1.160784 -0.184351 7 6 0 2.327960 -0.000768 0.371146 8 1 0 2.196178 -0.001805 1.461887 9 1 0 3.369540 -0.000679 0.020280 10 6 0 -2.057065 -0.671489 -0.704670 11 1 0 -2.724684 -1.280771 -1.299399 12 6 0 -0.945920 -1.315651 0.043982 13 1 0 -0.942081 -2.413317 0.013040 14 6 0 -2.056213 0.673609 -0.703935 15 1 0 -2.723122 1.284442 -1.297831 16 6 0 -0.943972 1.315585 0.045329 17 1 0 -0.939772 2.413404 0.016388 18 6 0 -0.725851 -0.771894 1.457318 19 1 0 0.254958 -1.154780 1.809916 20 1 0 -1.475538 -1.159039 2.168039 21 6 0 -0.725473 0.769772 1.458319 22 1 0 0.255094 1.151723 1.812503 23 1 0 -1.475840 1.156327 2.168640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.371842 0.000000 3 H 3.204777 1.093138 0.000000 4 C 1.440044 1.529617 2.286271 0.000000 5 H 2.037302 2.286567 2.636543 1.093012 0.000000 6 O 2.321867 1.440261 2.037223 2.371830 3.205259 7 C 1.444487 2.362282 3.162751 2.362182 3.163109 8 H 2.082090 3.001929 3.935517 3.001857 3.935650 9 H 2.065958 3.127927 3.683112 3.127756 3.683607 10 C 3.797391 2.912863 3.396890 2.535445 2.826633 11 H 4.537710 3.818795 4.144742 3.265133 3.226929 12 C 2.633400 2.679234 3.518308 1.775887 2.332043 13 H 2.906131 3.589623 4.386777 2.345797 2.552556 14 C 4.188013 2.534602 2.826488 2.912540 3.396004 15 H 5.151685 3.264038 3.226421 3.818302 4.143739 16 C 3.610431 1.773878 2.330970 2.678000 3.516829 17 H 4.432126 2.344249 2.551704 3.588725 4.385732 18 C 2.933818 3.036797 4.060465 2.620176 3.524342 19 H 2.448701 3.305591 4.393160 2.720292 3.635682 20 H 3.931426 4.090880 5.074887 3.632644 4.432595 21 C 3.490774 2.619604 3.524337 3.036747 4.060037 22 H 3.369736 2.720742 3.636498 3.306302 4.393728 23 H 4.564123 3.631669 4.432086 4.090607 5.074044 6 7 8 9 10 6 O 0.000000 7 C 1.444414 0.000000 8 H 2.082089 1.098674 0.000000 9 H 2.065922 1.099089 1.858766 0.000000 10 C 4.188523 4.564613 4.820014 5.515758 0.000000 11 H 5.152373 5.473421 5.785788 6.365513 1.081962 12 C 3.611825 3.543197 3.689096 4.511420 1.486630 13 H 4.433224 4.079436 4.214643 4.940744 2.189124 14 C 3.796934 4.564159 4.819730 5.515246 1.345099 15 H 4.536940 5.472721 5.785326 6.364706 2.149683 16 C 2.631906 3.541818 3.688183 4.509940 2.397903 17 H 2.904755 4.078254 4.213893 4.939432 3.359291 18 C 3.490894 3.331691 3.021806 4.408183 2.540947 19 H 3.369078 2.774732 2.284472 3.772978 3.449952 20 H 4.564057 4.363143 3.913993 5.424892 2.971252 21 C 2.933507 3.331536 3.021819 4.408025 2.920428 22 H 2.449259 2.775341 2.285032 3.773575 3.873802 23 H 3.931131 4.363341 3.914650 5.425110 3.454656 11 12 13 14 15 11 H 0.000000 12 C 2.229325 0.000000 13 H 2.486530 1.098108 0.000000 14 C 2.149659 2.397767 3.359234 0.000000 15 H 2.565214 3.423360 4.308586 1.081942 0.000000 16 C 3.423491 2.631237 3.729042 1.486812 2.229445 17 H 4.308612 3.729163 4.826723 2.189107 2.486376 18 C 3.442932 1.530236 2.197035 2.920678 3.975986 19 H 4.308362 2.141614 2.499116 3.873495 4.947409 20 H 3.687589 2.194685 2.549865 3.456011 4.420330 21 C 3.975749 2.529414 3.502543 2.540759 3.442652 22 H 4.947730 3.264664 4.169029 3.450099 4.308313 23 H 4.418863 3.302372 4.204029 2.970107 3.686265 16 17 18 19 20 16 C 0.000000 17 H 1.098209 0.000000 18 C 2.529597 3.502595 0.000000 19 H 3.264031 4.168461 1.110366 0.000000 20 H 3.303365 4.204640 1.103194 1.767170 0.000000 21 C 1.530423 2.196957 1.541667 2.188325 2.187833 22 H 2.141847 2.499115 2.188313 2.306505 2.908799 23 H 2.194697 2.549471 2.187807 2.909564 2.315366 21 22 23 21 C 0.000000 22 H 1.110335 0.000000 23 H 1.103191 1.767197 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): 1.9437099 1.1337571 1.0501389 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 385.5686354554 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000222 0.000001 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792636342487E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.07D-06 Max=8.44D-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=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005055573 0.001835822 -0.002739346 2 6 -0.039324490 0.012152200 0.032743951 3 1 0.000755002 -0.002769655 -0.000069577 4 6 -0.039492258 -0.012274678 0.032828488 5 1 0.000763996 0.002770957 -0.000069081 6 8 -0.005058462 -0.001833781 -0.002745988 7 6 -0.006195506 -0.000002947 -0.002914422 8 1 -0.000139176 0.000000371 -0.000171855 9 1 -0.000544845 -0.000000006 -0.000424577 10 6 0.001049380 0.002008388 -0.002934517 11 1 -0.002056957 -0.000977306 0.003666488 12 6 0.048651321 0.013081853 -0.026167042 13 1 0.001286588 0.000686004 -0.000716049 14 6 0.001055992 -0.001991672 -0.002942283 15 1 -0.002052779 0.000976145 0.003663794 16 6 0.048443582 -0.012997150 -0.026065120 17 1 0.001273154 -0.000681299 -0.000709107 18 6 0.000532826 0.000209909 -0.001644742 19 1 -0.000706600 0.000074713 0.001863923 20 1 -0.001510427 -0.000557569 -0.002326248 21 6 0.000535369 -0.000198027 -0.001658056 22 1 -0.000706567 -0.000074826 0.001855091 23 1 -0.001503570 0.000562553 -0.002323722 ------------------------------------------------------------------- Cartesian Forces: Max 0.048651321 RMS 0.013301932 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 = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307657 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57670 # 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 8 0 1.671378 -1.160608 -0.187243 2 6 0 0.457742 0.769463 -0.860687 3 1 0 0.463829 1.308354 -1.814273 4 6 0 0.457594 -0.768122 -0.862136 5 1 0 0.462719 -1.305669 -1.816353 6 8 0 1.671882 1.160308 -0.185071 7 6 0 2.325715 -0.000769 0.370112 8 1 0 2.195534 -0.001803 1.461153 9 1 0 3.367174 -0.000680 0.018453 10 6 0 -2.056511 -0.670861 -0.705562 11 1 0 -2.733171 -1.284911 -1.283910 12 6 0 -0.929209 -1.311165 0.034950 13 1 0 -0.936344 -2.410512 0.009900 14 6 0 -2.055657 0.672987 -0.704828 15 1 0 -2.731594 1.288576 -1.282355 16 6 0 -0.927342 1.311132 0.036338 17 1 0 -0.934094 2.410622 0.013278 18 6 0 -0.725631 -0.771815 1.456616 19 1 0 0.251856 -1.154601 1.817844 20 1 0 -1.482138 -1.161341 2.157931 21 6 0 -0.725253 0.769697 1.457613 22 1 0 0.251992 1.151544 1.820391 23 1 0 -1.482408 1.158649 2.158548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.377312 0.000000 3 H 3.193927 1.095338 0.000000 4 C 1.443190 1.537586 2.284372 0.000000 5 H 2.033691 2.284621 2.614024 1.095223 0.000000 6 O 2.320917 1.443383 2.033619 2.377342 3.194402 7 C 1.443616 2.365893 3.154673 2.365828 3.155020 8 H 2.082013 3.000953 3.929851 3.000892 3.929982 9 H 2.064817 3.135412 3.674489 3.135293 3.674966 10 C 3.795479 2.901735 3.390965 2.520853 2.825483 11 H 4.540725 3.818573 4.150557 3.259746 3.240006 12 C 2.614400 2.656089 3.496006 1.738643 2.316207 13 H 2.898507 3.579615 4.372420 2.323996 2.552108 14 C 4.185780 2.520074 2.825309 2.901374 3.390101 15 H 5.155960 3.258703 3.239453 3.818050 4.149565 16 C 3.593443 1.736812 2.315195 2.654920 3.494621 17 H 4.425198 2.322590 2.551299 3.578765 4.371436 18 C 2.932419 3.024203 4.054705 2.603199 3.522712 19 H 2.456716 3.304382 4.393558 2.715508 3.643442 20 H 3.929950 4.074702 5.066023 3.610815 4.426989 21 C 3.489336 2.602690 3.522684 3.024111 4.054291 22 H 3.375099 2.715971 3.644207 3.305047 4.394110 23 H 4.563776 3.609907 4.426461 4.074382 5.065197 6 7 8 9 10 6 O 0.000000 7 C 1.443547 0.000000 8 H 2.082011 1.098780 0.000000 9 H 2.064784 1.099228 1.858528 0.000000 10 C 4.186288 4.561798 4.818940 5.512686 0.000000 11 H 5.156650 5.475138 5.785661 6.368643 1.081394 12 C 3.594755 3.524770 3.675936 4.491832 1.493036 13 H 4.426242 4.071566 4.209118 4.932306 2.189303 14 C 3.795020 4.561345 4.818656 5.512175 1.343848 15 H 4.539943 5.474434 5.785197 6.367830 2.151236 16 C 2.612994 3.523474 3.675085 4.490439 2.398694 17 H 2.897195 4.070442 4.208410 4.931056 3.357393 18 C 3.489456 3.329521 3.020951 4.406134 2.540954 19 H 3.374455 2.779954 2.287806 3.778167 3.454003 20 H 4.563722 4.363825 3.918584 5.425895 2.961430 21 C 2.932105 3.329366 3.020964 4.405976 2.920066 22 H 2.457242 2.780550 2.288366 3.778751 3.876955 23 H 3.929643 4.364007 3.919218 5.426094 3.446712 11 12 13 14 15 11 H 0.000000 12 C 2.234807 0.000000 13 H 2.483850 1.099656 0.000000 14 C 2.151215 2.398544 3.357330 0.000000 15 H 2.573487 3.426738 4.309999 1.081377 0.000000 16 C 3.426881 2.622297 3.721749 1.493202 2.234902 17 H 4.310028 3.721853 4.821136 2.189282 2.483678 18 C 3.435691 1.534104 2.196068 2.920319 3.971279 19 H 4.306767 2.144327 2.501558 3.876670 4.947860 20 H 3.664236 2.198915 2.544082 3.448054 4.404407 21 C 3.971033 2.528944 3.500595 2.540764 3.435414 22 H 4.948151 3.263122 4.168724 3.454127 4.306692 23 H 4.402944 3.303889 4.201641 2.960305 3.662944 16 17 18 19 20 16 C 0.000000 17 H 1.099753 0.000000 18 C 2.529139 3.500655 0.000000 19 H 3.262531 4.168183 1.110176 0.000000 20 H 3.304857 4.202239 1.102668 1.767043 0.000000 21 C 1.534280 2.195986 1.541513 2.188020 2.189116 22 H 2.144561 2.501547 2.188010 2.306146 2.910426 23 H 2.198891 2.543672 2.189090 2.911164 2.319991 21 22 23 21 C 0.000000 22 H 1.110145 0.000000 23 H 1.102668 1.767072 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): 1.9503288 1.1386595 1.0534976 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 385.9492211968 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000268 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874435155397E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.07D-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=5.29D-09 Max=4.98D-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 8 -0.005652902 0.001706120 -0.002610838 2 6 -0.035300755 0.009983327 0.030266380 3 1 0.000348646 -0.002571804 0.000141751 4 6 -0.035490527 -0.010115579 0.030372721 5 1 0.000354680 0.002571117 0.000145267 6 8 -0.005652361 -0.001708297 -0.002620355 7 6 -0.006353450 -0.000004566 -0.002861295 8 1 -0.000162850 0.000000579 -0.000173961 9 1 -0.000565179 -0.000000426 -0.000432066 10 6 0.001997353 0.001443877 -0.002093792 11 1 -0.001869730 -0.000922061 0.003649000 12 6 0.044486129 0.011858229 -0.024133068 13 1 0.001398278 0.000640915 -0.000753875 14 6 0.001995174 -0.001427751 -0.002099899 15 1 -0.001866730 0.000920151 0.003645532 16 6 0.044239743 -0.011757079 -0.024006190 17 1 0.001384354 -0.000635197 -0.000746704 18 6 0.000682512 0.000221716 -0.002247752 19 1 -0.000768290 0.000014959 0.001847554 20 1 -0.001562788 -0.000513496 -0.002438290 21 6 0.000681412 -0.000207796 -0.002254638 22 1 -0.000767727 -0.000014888 0.001837742 23 1 -0.001554991 0.000517951 -0.002433224 ------------------------------------------------------------------- Cartesian Forces: Max 0.044486129 RMS 0.012137140 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 = 0.000005562 at pt 19 Maximum DWI gradient std dev = 0.001352138 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.83437 # 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 8 0 1.669627 -1.160129 -0.187991 2 6 0 0.444682 0.772979 -0.849300 3 1 0 0.464677 1.296890 -1.813489 4 6 0 0.444456 -0.771691 -0.850703 5 1 0 0.463588 -1.294214 -1.815548 6 8 0 1.670131 1.159828 -0.185822 7 6 0 2.323185 -0.000771 0.369000 8 1 0 2.194705 -0.001800 1.460337 9 1 0 3.364478 -0.000683 0.016411 10 6 0 -2.055542 -0.670364 -0.706212 11 1 0 -2.741644 -1.289201 -1.266994 12 6 0 -0.912548 -1.306772 0.025901 13 1 0 -0.929589 -2.407700 0.006307 14 6 0 -2.054692 0.672496 -0.705481 15 1 0 -2.740055 1.292855 -1.265457 16 6 0 -0.910785 1.306782 0.027344 17 1 0 -0.927406 2.407839 0.009719 18 6 0 -0.725349 -0.771726 1.455616 19 1 0 0.248160 -1.154691 1.826455 20 1 0 -1.489633 -1.163632 2.146370 21 6 0 -0.724972 0.769615 1.456612 22 1 0 0.248300 1.151635 1.828953 23 1 0 -1.489864 1.160959 2.147017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382169 0.000000 3 H 3.182938 1.097517 0.000000 4 C 1.446068 1.544672 2.281753 0.000000 5 H 2.030136 2.281947 2.591106 1.097416 0.000000 6 O 2.319958 1.446230 2.030076 2.382250 3.183407 7 C 1.442736 2.368907 3.146623 2.368885 3.146958 8 H 2.081927 2.999548 3.923969 2.999502 3.924096 9 H 2.063641 3.142167 3.666207 3.142112 3.666669 10 C 3.792797 2.890473 3.383439 2.506220 2.822381 11 H 4.543150 3.818341 4.155360 3.254588 3.251837 12 C 2.595165 2.633138 3.472631 1.701824 2.298879 13 H 2.889655 3.568950 4.356561 2.301953 2.549500 14 C 4.182925 2.505524 2.822192 2.890070 3.382592 15 H 5.159783 3.253615 3.251256 3.817785 4.154378 16 C 3.576387 1.700218 2.297969 2.632052 3.471359 17 H 4.417472 2.300718 2.548762 3.568157 4.355647 18 C 2.930564 3.011266 4.047516 2.586030 3.519528 19 H 2.465479 3.303664 4.393896 2.711530 3.651036 20 H 3.928126 4.057841 5.055095 3.588420 4.419154 21 C 3.487511 2.585601 3.519496 3.011127 4.047110 22 H 3.381196 2.712008 3.651754 3.304272 4.394419 23 H 4.563123 3.587605 4.418633 4.057469 5.054282 6 7 8 9 10 6 O 0.000000 7 C 1.442670 0.000000 8 H 2.081922 1.098875 0.000000 9 H 2.063612 1.099367 1.858303 0.000000 10 C 4.183426 4.558255 4.817211 5.508836 0.000000 11 H 5.160469 5.476223 5.784746 6.371195 1.080820 12 C 3.577594 3.506184 3.662729 4.472014 1.499147 13 H 4.418452 4.062683 4.202829 4.922686 2.189473 14 C 3.792340 4.557807 4.816931 5.508330 1.342860 15 H 4.542362 5.475520 5.784285 6.370380 2.153030 16 C 2.593871 3.504995 3.661957 4.470734 2.399516 17 H 2.888419 4.061629 4.202170 4.921513 3.355679 18 C 3.487627 3.326960 3.019855 4.403691 2.540313 19 H 3.380571 2.785936 2.291777 3.784102 3.457748 20 H 4.563080 4.364502 3.923626 5.426930 2.949710 21 C 2.930252 3.326809 3.019869 4.403536 2.919206 22 H 2.465967 2.786513 2.292332 3.784668 3.880004 23 H 3.927812 4.364666 3.924231 5.427110 3.437245 11 12 13 14 15 11 H 0.000000 12 C 2.239973 0.000000 13 H 2.481104 1.101234 0.000000 14 C 2.153011 2.399357 3.355608 0.000000 15 H 2.582057 3.430080 4.311528 1.080806 0.000000 16 C 3.430231 2.613555 3.714589 1.499291 2.240035 17 H 4.311562 3.714676 4.815540 2.189452 2.480920 18 C 3.427220 1.537987 2.195135 2.919464 3.965574 19 H 4.304236 2.147642 2.504008 3.879747 4.947710 20 H 3.637905 2.202250 2.537956 3.438562 4.386165 21 C 3.965315 2.528537 3.498654 2.540125 3.426952 22 H 4.947962 3.262258 4.168731 3.457846 4.304135 23 H 4.384713 3.304864 4.199032 2.948622 3.636668 16 17 18 19 20 16 C 0.000000 17 H 1.101323 0.000000 18 C 2.528744 3.498725 0.000000 19 H 3.261718 4.168226 1.109911 0.000000 20 H 3.305795 4.199617 1.102208 1.767017 0.000000 21 C 1.538143 2.195053 1.541341 2.187858 2.190414 22 H 2.147870 2.503986 2.187850 2.306327 2.912322 23 H 2.202183 2.537540 2.190386 2.913026 2.324591 21 22 23 21 C 0.000000 22 H 1.109880 0.000000 23 H 1.102211 1.767049 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): 1.9573428 1.1438786 1.0570247 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 386.3625201068 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000318 0.000000 0.000221 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948110989463E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=9.79D-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=6.09D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.07D-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 8 -0.006093018 0.001511288 -0.002413927 2 6 -0.030166964 0.007697450 0.026796232 3 1 0.000027611 -0.002328202 0.000262821 4 6 -0.030367065 -0.007833463 0.026917895 5 1 0.000030748 0.002325245 0.000268933 6 8 -0.006088578 -0.001518689 -0.002426670 7 6 -0.006382210 -0.000006574 -0.002742763 8 1 -0.000186876 0.000000777 -0.000172513 9 1 -0.000574697 -0.000000910 -0.000430514 10 6 0.002810000 0.000998422 -0.001238209 11 1 -0.001647341 -0.000840594 0.003553744 12 6 0.039109132 0.010109929 -0.021224629 13 1 0.001449327 0.000554879 -0.000760962 14 6 0.002796649 -0.000982744 -0.001242075 15 1 -0.001646030 0.000837786 0.003549595 16 6 0.038835348 -0.009996413 -0.021079793 17 1 0.001435030 -0.000548296 -0.000753629 18 6 0.000718925 0.000210290 -0.002737505 19 1 -0.000817751 -0.000045200 0.001781079 20 1 -0.001573912 -0.000442723 -0.002474450 21 6 0.000713499 -0.000194123 -0.002736690 22 1 -0.000816537 0.000045430 0.001770500 23 1 -0.001565291 0.000446432 -0.002466469 ------------------------------------------------------------------- Cartesian Forces: Max 0.039109132 RMS 0.010618841 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 = 0.000006017 at pt 19 Maximum DWI gradient std dev = 0.001565889 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.09204 # 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 8 0 1.667476 -1.159654 -0.188777 2 6 0 0.432120 0.775993 -0.837906 3 1 0 0.464166 1.285028 -1.812149 4 6 0 0.431802 -0.774767 -0.839251 5 1 0 0.463086 -1.282375 -1.814170 6 8 0 1.667983 1.159350 -0.186613 7 6 0 2.320269 -0.000775 0.367779 8 1 0 2.193609 -0.001795 1.459410 9 1 0 3.361330 -0.000690 0.014078 10 6 0 -2.054076 -0.669971 -0.706563 11 1 0 -2.750214 -1.293685 -1.248136 12 6 0 -0.895943 -1.302594 0.016921 13 1 0 -0.921646 -2.405007 0.002191 14 6 0 -2.053234 0.672110 -0.705833 15 1 0 -2.748624 1.297321 -1.246622 16 6 0 -0.894310 1.302658 0.018433 17 1 0 -0.919542 2.405185 0.005643 18 6 0 -0.725036 -0.771634 1.454260 19 1 0 0.243653 -1.155127 1.835958 20 1 0 -1.498303 -1.165835 2.133011 21 6 0 -0.724663 0.769530 1.455259 22 1 0 0.243801 1.152071 1.838397 23 1 0 -1.498484 1.163179 2.133710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.386253 0.000000 3 H 3.171713 1.099678 0.000000 4 C 1.448497 1.550761 2.278230 0.000000 5 H 2.026701 2.278361 2.567404 1.099596 0.000000 6 O 2.319005 1.448621 2.026656 2.386396 3.172181 7 C 1.441838 2.371108 3.138550 2.371138 3.138874 8 H 2.081820 2.997576 3.917905 2.997548 3.918025 9 H 2.062400 3.147918 3.658106 3.147937 3.658555 10 C 3.789174 2.879102 3.374297 2.491621 2.817434 11 H 4.544908 3.818259 4.159340 3.249875 3.262794 12 C 2.575627 2.610556 3.448359 1.665694 2.280408 13 H 2.879397 3.557697 4.339201 2.279809 2.544986 14 C 4.179281 2.491028 2.817251 2.878656 3.373469 15 H 5.163109 3.248993 3.262206 3.817670 4.158367 16 C 3.559306 1.664364 2.279648 2.609577 3.447224 17 H 4.408916 2.278778 2.544360 3.556975 4.338372 18 C 2.928181 2.998031 4.038996 2.568750 3.514986 19 H 2.475246 3.303679 4.394504 2.708656 3.658932 20 H 3.925926 4.040245 5.042053 3.565471 4.409180 21 C 3.485245 2.568423 3.514968 2.997840 4.038592 22 H 3.388268 2.709151 3.659607 3.304217 4.394981 23 H 4.562105 3.564779 4.408700 4.039819 5.041255 6 7 8 9 10 6 O 0.000000 7 C 1.441776 0.000000 8 H 2.081810 1.098954 0.000000 9 H 2.062376 1.099506 1.858106 0.000000 10 C 4.179770 4.553782 4.814636 5.503988 0.000000 11 H 5.163785 5.476550 5.782834 6.373068 1.080245 12 C 3.560380 3.487385 3.649408 4.451891 1.504963 13 H 4.409815 4.052654 4.195680 4.911698 2.189767 14 C 3.788726 4.553345 4.814364 5.503494 1.342082 15 H 4.544124 5.475857 5.782384 6.372263 2.155063 16 C 2.574475 3.486330 3.648733 4.450753 2.400404 17 H 2.878255 4.051686 4.195080 4.910618 3.354249 18 C 3.485355 3.323936 3.018471 4.400781 2.538866 19 H 3.387670 2.792921 2.296582 3.791026 3.461120 20 H 4.562073 4.365192 3.929242 5.428027 2.935634 21 C 2.927876 3.323792 3.018488 4.400634 2.917701 22 H 2.475684 2.793473 2.297126 3.791568 3.882898 23 H 3.925611 4.365338 3.929808 5.428188 3.425825 11 12 13 14 15 11 H 0.000000 12 C 2.244721 0.000000 13 H 2.478309 1.102811 0.000000 14 C 2.155046 2.400241 3.354168 0.000000 15 H 2.591007 3.433442 4.313306 1.080234 0.000000 16 C 3.433595 2.605253 3.707802 1.505077 2.244743 17 H 4.313347 3.707871 4.810193 2.189749 2.478118 18 C 3.417137 1.541776 2.194326 2.917964 3.958566 19 H 4.300474 2.151586 2.506557 3.882679 4.946769 20 H 3.607739 2.204400 2.531497 3.427102 4.364901 21 C 3.958290 2.528211 3.496841 2.538683 3.416890 22 H 4.946972 3.262234 4.169260 3.461191 4.300354 23 H 4.363472 3.305131 4.196197 2.934604 3.606589 16 17 18 19 20 16 C 0.000000 17 H 1.102889 0.000000 18 C 2.528427 3.496927 0.000000 19 H 3.261758 4.168800 1.109558 0.000000 20 H 3.306011 4.196765 1.101835 1.767136 0.000000 21 C 1.541906 2.194249 1.541165 2.187893 2.191690 22 H 2.151800 2.506521 2.187887 2.307199 2.914518 23 H 2.204286 2.531090 2.191660 2.915174 2.329014 21 22 23 21 C 0.000000 22 H 1.109529 0.000000 23 H 1.101841 1.767170 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): 1.9647493 1.1494815 1.0607517 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 386.8113228172 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000378 0.000000 0.000241 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101144689788 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.03D-07 Max=1.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.39D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-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 8 -0.006296160 0.001234926 -0.002132577 2 6 -0.023916730 0.005314359 0.022245408 3 1 -0.000193285 -0.002034092 0.000292090 4 6 -0.024107858 -0.005444490 0.022370417 5 1 -0.000192528 0.002028903 0.000299936 6 8 -0.006287902 -0.001248571 -0.002148908 7 6 -0.006235394 -0.000008976 -0.002542894 8 1 -0.000210598 0.000000934 -0.000166208 9 1 -0.000568552 -0.000001426 -0.000416034 10 6 0.003441809 0.000637285 -0.000354046 11 1 -0.001388961 -0.000725348 0.003359103 12 6 0.032460151 0.007822800 -0.017436737 13 1 0.001427772 0.000426979 -0.000730311 14 6 0.003415452 -0.000622001 -0.000354917 15 1 -0.001389866 0.000721544 0.003354505 16 6 0.032179087 -0.007704654 -0.017286657 17 1 0.001413434 -0.000419935 -0.000723026 18 6 0.000608329 0.000169200 -0.003064181 19 1 -0.000850525 -0.000101387 0.001657317 20 1 -0.001533292 -0.000342088 -0.002412323 21 6 0.000598291 -0.000150616 -0.003055014 22 1 -0.000848556 0.000101749 0.001646354 23 1 -0.001524119 0.000344906 -0.002401297 ------------------------------------------------------------------- Cartesian Forces: Max 0.032460151 RMS 0.008735381 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 = 0.000006469 at pt 19 Maximum DWI gradient std dev = 0.002063302 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 3.34968 # 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 8 0 1.664778 -1.159205 -0.189612 2 6 0 0.420349 0.778375 -0.826650 3 1 0 0.462396 1.272466 -1.810578 4 6 0 0.419929 -0.777220 -0.827925 5 1 0 0.461316 -1.269855 -1.812545 6 8 0 1.665289 1.158893 -0.187456 7 6 0 2.316786 -0.000781 0.366404 8 1 0 2.192080 -0.001789 1.458320 9 1 0 3.357525 -0.000701 0.011332 10 6 0 -2.051944 -0.669669 -0.706471 11 1 0 -2.759079 -1.298399 -1.226450 12 6 0 -0.879420 -1.298848 0.008139 13 1 0 -0.912186 -2.402652 -0.002574 14 6 0 -2.051122 0.671817 -0.705740 15 1 0 -2.757502 1.302005 -1.224966 16 6 0 -0.877946 1.298979 0.009735 17 1 0 -0.910179 2.402877 0.000927 18 6 0 -0.724766 -0.771552 1.452439 19 1 0 0.237929 -1.156040 1.846748 20 1 0 -1.508671 -1.167795 2.117264 21 6 0 -0.724400 0.769460 1.453446 22 1 0 0.238091 1.152987 1.849112 23 1 0 -1.508786 1.165154 2.118046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.389276 0.000000 3 H 3.160107 1.101820 0.000000 4 C 1.450174 1.555596 2.273461 0.000000 5 H 2.023480 2.273525 2.542322 1.101761 0.000000 6 O 2.318100 1.450254 2.023456 2.389489 3.160582 7 C 1.440908 2.372115 3.130362 2.372202 3.130676 8 H 2.081668 2.994791 3.911678 2.994784 3.911789 9 H 2.061044 3.152170 3.649943 3.152269 3.650384 10 C 3.784284 2.867666 3.363457 2.477191 2.810712 11 H 4.545867 3.818585 4.162746 3.246004 3.273418 12 C 2.555690 2.588655 3.423428 1.630769 2.261261 13 H 2.867383 3.545939 4.320283 2.257823 2.538844 14 C 4.174558 2.476720 2.810555 2.867181 3.362655 15 H 5.165856 3.245240 3.272851 3.817969 4.161790 16 C 3.542295 1.629766 2.260699 2.587810 3.422460 17 H 4.399448 2.257032 2.538374 3.545307 4.319565 18 C 2.925154 2.984595 4.029224 2.551553 3.509304 19 H 2.486498 3.304890 4.395914 2.707491 3.667871 20 H 3.923331 4.021856 5.026721 3.542060 4.397120 21 C 3.482464 2.551346 3.509323 2.984353 4.028824 22 H 3.396772 2.707998 3.668503 3.305343 4.396330 23 H 4.560640 3.541524 4.396721 4.021381 5.025944 6 7 8 9 10 6 O 0.000000 7 C 1.440852 0.000000 8 H 2.081651 1.099015 0.000000 9 H 2.061029 1.099643 1.857966 0.000000 10 C 4.175025 4.547996 4.810834 5.497737 0.000000 11 H 5.166509 5.475892 5.779547 6.374085 1.079685 12 C 3.543204 3.468294 3.635864 4.431354 1.510412 13 H 4.400246 4.041211 4.187461 4.898979 2.190376 14 C 3.783856 4.547581 4.810578 5.497266 1.341486 15 H 4.545105 5.475226 5.779123 6.373306 2.157347 16 C 2.554711 3.467405 3.635307 4.430393 2.401416 17 H 2.866360 4.040352 4.186936 4.898020 3.353293 18 C 3.482562 3.320331 3.016714 4.397283 2.536272 19 H 3.396213 2.801373 2.302581 3.799400 3.463957 20 H 4.560618 4.365954 3.935649 5.429265 2.918348 21 C 2.924864 3.320201 3.016737 4.397152 2.915254 22 H 2.486873 2.801888 2.303107 3.799908 3.885528 23 H 3.923025 4.366080 3.936166 5.429406 3.411670 11 12 13 14 15 11 H 0.000000 12 C 2.248849 0.000000 13 H 2.475531 1.104341 0.000000 14 C 2.157334 2.401256 3.353203 0.000000 15 H 2.600404 3.436884 4.315543 1.079678 0.000000 16 C 3.437031 2.597829 3.701810 1.510490 2.248828 17 H 4.315591 3.701860 4.805531 2.190365 2.475345 18 C 3.404768 1.545304 2.193782 2.915522 3.949703 19 H 4.294981 2.156235 2.509342 3.885358 4.944696 20 H 3.572254 2.204890 2.524754 3.412884 4.339354 21 C 3.949404 2.528012 3.495361 2.536101 3.404556 22 H 4.944835 3.263358 4.170665 3.463998 4.294850 23 H 4.337969 3.304409 4.193114 2.917410 3.571240 16 17 18 19 20 16 C 0.000000 17 H 1.104404 0.000000 18 C 2.528232 3.495464 0.000000 19 H 3.262961 4.170264 1.109095 0.000000 20 H 3.305218 4.193659 1.101593 1.767463 0.000000 21 C 1.545402 2.193713 1.541012 2.188221 2.192873 22 H 2.156422 2.509290 2.188216 2.309028 2.917038 23 H 2.204732 2.524378 2.192841 2.917629 2.332949 21 22 23 21 C 0.000000 22 H 1.109068 0.000000 23 H 1.101603 1.767499 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): 1.9725395 1.1555875 1.0647313 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 387.3001517434 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000459 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106222525555 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.73D-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=3.53D-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 8 -0.006135064 0.000851828 -0.001739909 2 6 -0.016667083 0.002923198 0.016559251 3 1 -0.000300294 -0.001674615 0.000232598 4 6 -0.016821250 -0.003033296 0.016668965 5 1 -0.000300854 0.001667792 0.000240736 6 8 -0.006124003 -0.000872666 -0.001760115 7 6 -0.005829978 -0.000011593 -0.002230378 8 1 -0.000232403 0.000000984 -0.000152531 9 1 -0.000538110 -0.000001905 -0.000381256 10 6 0.003813557 0.000333311 0.000576087 11 1 -0.001089952 -0.000563012 0.003028752 12 6 0.024572122 0.005037220 -0.012840736 13 1 0.001316788 0.000260386 -0.000652590 14 6 0.003773646 -0.000318687 0.000579062 15 1 -0.001093511 0.000558261 0.003024181 16 6 0.024314742 -0.004926980 -0.012704894 17 1 0.001303119 -0.000253635 -0.000645809 18 6 0.000301712 0.000089094 -0.003156306 19 1 -0.000859174 -0.000146738 0.001462841 20 1 -0.001422242 -0.000207637 -0.002217224 21 6 0.000287699 -0.000068112 -0.003139324 22 1 -0.000856390 0.000147212 0.001452151 23 1 -0.001413077 0.000209589 -0.002203551 ------------------------------------------------------------------- Cartesian Forces: Max 0.024572122 RMS 0.006510477 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003145469 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25754 NET REACTION COORDINATE UP TO THIS POINT = 3.60722 # 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 8 0 1.661268 -1.158855 -0.190494 2 6 0 0.410013 0.779866 -0.815959 3 1 0 0.459515 1.258810 -1.809344 4 6 0 0.409493 -0.778787 -0.817159 5 1 0 0.458429 -1.256265 -1.811240 6 8 0 1.661786 1.158528 -0.188352 7 6 0 2.312398 -0.000791 0.364801 8 1 0 2.189753 -0.001780 1.456984 9 1 0 3.352680 -0.000721 0.007983 10 6 0 -2.048799 -0.669465 -0.705545 11 1 0 -2.768572 -1.303279 -1.200357 12 6 0 -0.863093 -1.296005 -0.000191 13 1 0 -0.900568 -2.401075 -0.008204 14 6 0 -2.048015 0.671625 -0.704811 15 1 0 -2.767039 1.306836 -1.198912 16 6 0 -0.861805 1.296217 0.001503 17 1 0 -0.898684 2.401361 -0.004643 18 6 0 -0.724744 -0.771516 1.449942 19 1 0 0.230131 -1.157693 1.859575 20 1 0 -1.521774 -1.169117 2.098118 21 6 0 -0.724390 0.769443 1.450965 22 1 0 0.230319 1.154643 1.861839 23 1 0 -1.521800 1.166490 2.099033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.390709 0.000000 3 H 3.148014 1.103925 0.000000 4 C 1.450553 1.558654 2.266878 0.000000 5 H 2.020675 2.266883 2.515077 1.103892 0.000000 6 O 2.317385 1.450590 2.020675 2.390989 3.148502 7 C 1.439943 2.371221 3.121967 2.371361 3.122270 8 H 2.081419 2.990772 3.905344 2.990785 3.905445 9 H 2.059501 3.153964 3.641360 3.154140 3.641793 10 C 3.777484 2.856311 3.350859 2.463251 2.802337 11 H 4.545785 3.819772 4.166018 3.243767 3.284650 12 C 2.535236 2.568174 3.398441 1.598257 2.242297 13 H 2.852954 3.533905 4.299848 2.236624 2.531482 14 C 4.168208 2.462919 2.802228 2.855811 3.350105 15 H 5.167828 3.243149 3.284142 3.819151 4.165103 16 C 3.525641 1.597618 2.241975 2.567498 3.397679 17 H 4.388968 2.236106 2.531219 3.533391 4.299277 18 C 2.921322 2.971325 4.018413 2.535014 3.502883 19 H 2.500187 3.308319 4.399212 2.709362 3.679228 20 H 3.920410 4.002773 5.008852 3.518663 4.383136 21 C 3.479093 2.534941 3.502960 2.971042 4.018027 22 H 3.407633 2.709862 3.679805 3.308668 4.399548 23 H 4.558628 3.518318 4.382869 4.002271 5.008122 6 7 8 9 10 6 O 0.000000 7 C 1.439894 0.000000 8 H 2.081392 1.099048 0.000000 9 H 2.059497 1.099776 1.857957 0.000000 10 C 4.168632 4.540133 4.804963 5.489292 0.000000 11 H 5.168435 5.473796 5.774110 6.373890 1.079181 12 C 3.526351 3.448846 3.621912 4.410280 1.515248 13 H 4.389634 4.027859 4.177736 4.883860 2.191619 14 C 3.777093 4.539759 4.804738 5.488864 1.341090 15 H 4.545077 5.473186 5.773738 6.373168 2.159872 16 C 2.534466 3.448156 3.621496 4.409533 2.402661 17 H 2.852086 4.027142 4.177306 4.883059 3.353208 18 C 3.479168 3.315989 3.014439 4.393036 2.531731 19 H 3.407127 2.812223 2.310483 3.810155 3.465795 20 H 4.558612 4.366950 3.943243 5.430849 2.896194 21 C 2.921059 3.315885 3.014474 4.392932 2.911194 22 H 2.500479 2.812686 2.310975 3.810615 3.887572 23 H 3.920130 4.367056 3.943692 5.430970 3.393247 11 12 13 14 15 11 H 0.000000 12 C 2.251955 0.000000 13 H 2.473019 1.105735 0.000000 14 C 2.159864 2.402518 3.353115 0.000000 15 H 2.610116 3.440454 4.318577 1.079178 0.000000 16 C 3.440582 2.592223 3.697508 1.515284 2.251893 17 H 4.318631 3.697540 4.802438 2.191617 2.472855 18 C 3.388818 1.548262 2.193756 2.911471 3.937886 19 H 4.286793 2.161712 2.512584 3.887470 4.940776 20 H 3.528802 2.202922 2.517978 3.394359 4.307138 21 C 3.937558 2.528076 3.494624 2.531584 3.388665 22 H 4.940827 3.266249 4.173620 3.465805 4.286667 23 H 4.305831 3.302199 4.189738 2.895399 3.527997 16 17 18 19 20 16 C 0.000000 17 H 1.105777 0.000000 18 C 2.528297 3.494743 0.000000 19 H 3.265950 4.173296 1.108476 0.000000 20 H 3.302912 4.190247 1.101579 1.768108 0.000000 21 C 1.548327 2.193703 1.540959 2.189046 2.193774 22 H 2.161858 2.512511 2.189040 2.312337 2.919850 23 H 2.202739 2.517665 2.193738 2.920347 2.335608 21 22 23 21 C 0.000000 22 H 1.108453 0.000000 23 H 1.101590 1.768141 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): 1.9806157 1.1623995 1.0690347 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 387.8332568634 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000580 -0.000001 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109861716953 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 8 -0.005387046 0.000333297 -0.001194684 2 6 -0.008914729 0.000796535 0.009854409 3 1 -0.000279634 -0.001221549 0.000098932 4 6 -0.008999659 -0.000868977 0.009925215 5 1 -0.000279839 0.001214722 0.000105220 6 8 -0.005375756 -0.000361832 -0.001218655 7 6 -0.005014596 -0.000013761 -0.001746823 8 1 -0.000247341 0.000000812 -0.000126512 9 1 -0.000467198 -0.000002174 -0.000311418 10 6 0.003768511 0.000069694 0.001554395 11 1 -0.000739948 -0.000333540 0.002502138 12 6 0.015795940 0.001970058 -0.007742363 13 1 0.001091825 0.000071161 -0.000515426 14 6 0.003717542 -0.000056892 0.001561988 15 1 -0.000746214 0.000328255 0.002498516 16 6 0.015601935 -0.001884858 -0.007645026 17 1 0.001080139 -0.000065815 -0.000509978 18 6 -0.000265162 -0.000038480 -0.002895316 19 1 -0.000829477 -0.000167118 0.001173264 20 1 -0.001205437 -0.000039930 -0.001836608 21 6 -0.000280550 0.000061242 -0.002873436 22 1 -0.000825893 0.000167731 0.001163981 23 1 -0.001197414 0.000041420 -0.001821812 ------------------------------------------------------------------- Cartesian Forces: Max 0.015795940 RMS 0.004081028 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 = 0.000006117 at pt 28 Maximum DWI gradient std dev = 0.005702400 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25718 NET REACTION COORDINATE UP TO THIS POINT = 3.86441 # 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 8 0 1.656569 -1.158871 -0.191323 2 6 0 0.402716 0.780057 -0.807446 3 1 0 0.456138 1.244168 -1.809769 4 6 0 0.402133 -0.779044 -0.808584 5 1 0 0.455065 -1.241708 -1.811594 6 8 0 1.657097 1.158511 -0.189207 7 6 0 2.306521 -0.000810 0.362937 8 1 0 2.185707 -0.001771 1.455315 9 1 0 3.346185 -0.000755 0.003963 10 6 0 -2.043960 -0.669414 -0.702589 11 1 0 -2.779088 -1.307651 -1.167482 12 6 0 -0.847436 -1.295219 -0.007455 13 1 0 -0.885744 -2.401318 -0.014908 14 6 0 -2.043249 0.671588 -0.701840 15 1 0 -2.777666 1.311126 -1.166069 16 6 0 -0.846356 1.295522 -0.005662 17 1 0 -0.884020 2.401675 -0.011279 18 6 0 -0.725712 -0.771640 1.446403 19 1 0 0.218381 -1.160547 1.875695 20 1 0 -1.539619 -1.168693 2.074307 21 6 0 -0.725377 0.769599 1.447456 22 1 0 0.218616 1.157504 1.877828 23 1 0 -1.539519 1.166085 2.075430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.389811 0.000000 3 H 3.136080 1.105850 0.000000 4 C 1.448754 1.559102 2.258025 0.000000 5 H 2.018848 2.258005 2.485877 1.105843 0.000000 6 O 2.317383 1.448764 2.018876 2.390122 3.136569 7 C 1.439009 2.367282 3.113605 2.367446 3.113888 8 H 2.080934 2.985029 3.899301 2.985051 3.899392 9 H 2.057711 3.151517 3.632056 3.151731 3.632462 10 C 3.767609 2.845731 3.337384 2.450842 2.793303 11 H 4.544235 3.822568 4.170251 3.244749 3.298329 12 C 2.514446 2.551399 3.375815 1.571517 2.225823 13 H 2.835163 3.522697 4.279222 2.218179 2.523993 14 C 4.159310 2.450645 2.793257 2.845280 3.336739 15 H 5.168506 3.244299 3.297927 3.822006 4.169438 16 C 3.510434 1.571223 2.225742 2.550928 3.375296 17 H 4.377727 2.217930 2.523967 3.522337 4.278845 18 C 2.916738 2.959890 4.007855 2.521320 3.497105 19 H 2.518124 3.316500 4.407020 2.717473 3.695768 20 H 3.917754 3.984319 4.989087 3.497612 4.368561 21 C 3.475379 2.521366 3.497243 2.959610 4.007518 22 H 3.422673 2.717913 3.696254 3.316731 4.407262 23 H 4.556157 3.497466 4.368468 3.983852 4.988465 6 7 8 9 10 6 O 0.000000 7 C 1.438972 0.000000 8 H 2.080898 1.099040 0.000000 9 H 2.057725 1.099892 1.858261 0.000000 10 C 4.159650 4.528693 4.795037 5.477224 0.000000 11 H 5.169014 5.469317 5.764857 6.371752 1.078834 12 C 3.510912 3.429304 3.607306 4.388875 1.518721 13 H 4.378219 4.011952 4.165716 4.865417 2.194051 14 C 3.767286 4.528396 4.794872 5.476878 1.341002 15 H 4.543641 5.468820 5.764584 6.371150 2.162331 16 C 2.513908 3.428844 3.607052 4.388374 2.404358 17 H 2.834499 4.011424 4.165414 4.864826 3.354841 18 C 3.475411 3.310969 3.011501 4.388080 2.523171 19 H 3.422244 2.827323 2.321606 3.825135 3.465104 20 H 4.556135 4.368699 3.952583 5.433368 2.866146 21 C 2.916522 3.310909 3.011559 4.388022 2.903810 22 H 2.518305 2.827708 2.322043 3.825522 3.887857 23 H 3.917523 4.368787 3.952940 5.433470 3.367626 11 12 13 14 15 11 H 0.000000 12 C 2.253241 0.000000 13 H 2.471697 1.106788 0.000000 14 C 2.162329 2.404260 3.354764 0.000000 15 H 2.618777 3.444010 4.322821 1.078835 0.000000 16 C 3.444094 2.590741 3.697061 1.518720 2.253164 17 H 4.322867 3.697076 4.802994 2.194057 2.471585 18 C 3.366905 1.550050 2.194742 2.904093 3.920897 19 H 4.274036 2.168030 2.516542 3.887850 4.933335 20 H 3.473441 2.197467 2.512317 3.368571 4.264071 21 C 3.920535 2.528860 3.495560 2.523067 3.366846 22 H 4.933268 3.272095 4.179387 3.465088 4.273946 23 H 4.262907 3.297787 4.186084 2.865572 3.472947 16 17 18 19 20 16 C 0.000000 17 H 1.106808 0.000000 18 C 2.529071 3.495686 0.000000 19 H 3.271917 4.179161 1.107634 0.000000 20 H 3.298369 4.186527 1.101980 1.769203 0.000000 21 C 1.550091 2.194709 1.541239 2.190783 2.193834 22 H 2.168120 2.516444 2.190772 2.318053 2.922532 23 H 2.197310 2.512114 2.193794 2.922896 2.334778 21 22 23 21 C 0.000000 22 H 1.107617 0.000000 23 H 1.101989 1.769226 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): 1.9883070 1.1701146 1.0736244 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 388.3927743629 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000779 -0.000001 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112032346947 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 8 -0.003706063 -0.000273624 -0.000481005 2 6 -0.002251285 -0.000395606 0.003000046 3 1 -0.000131702 -0.000651075 -0.000057229 4 6 -0.002255303 0.000372177 0.003016912 5 1 -0.000129796 0.000647393 -0.000055085 6 8 -0.003699170 0.000239262 -0.000507049 7 6 -0.003558676 -0.000013671 -0.001007883 8 1 -0.000239400 0.000000310 -0.000079354 9 1 -0.000328775 -0.000001859 -0.000179651 10 6 0.002991078 -0.000136897 0.002439160 11 1 -0.000334184 -0.000034631 0.001706837 12 6 0.007484403 -0.000600002 -0.003132476 13 1 0.000732137 -0.000082971 -0.000313045 14 6 0.002938936 0.000144705 0.002451694 15 1 -0.000341903 0.000029871 0.001705801 16 6 0.007382860 0.000645371 -0.003088774 17 1 0.000724319 0.000085874 -0.000310075 18 6 -0.001080283 -0.000189582 -0.002099516 19 1 -0.000731413 -0.000129763 0.000757396 20 1 -0.000826162 0.000123724 -0.001225104 21 6 -0.001091048 0.000211954 -0.002080179 22 1 -0.000727224 0.000130690 0.000751334 23 1 -0.000821346 -0.000121650 -0.001212755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484403 RMS 0.001928752 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 = 0.000003987 at pt 33 Maximum DWI gradient std dev = 0.012423064 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25543 NET REACTION COORDINATE UP TO THIS POINT = 4.11984 # 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 8 0 1.651342 -1.159880 -0.191623 2 6 0 0.401242 0.779299 -0.806002 3 1 0 0.455122 1.232998 -1.814275 4 6 0 0.400696 -0.778305 -0.807141 5 1 0 0.454145 -1.230562 -1.816090 6 8 0 1.651877 1.159448 -0.189559 7 6 0 2.299270 -0.000844 0.361493 8 1 0 2.178348 -0.001771 1.453829 9 1 0 3.338584 -0.000800 0.001330 10 6 0 -2.037435 -0.669595 -0.694776 11 1 0 -2.789438 -1.308874 -1.129917 12 6 0 -0.834087 -1.298098 -0.012612 13 1 0 -0.868287 -2.404706 -0.021793 14 6 0 -2.036851 0.671777 -0.693985 15 1 0 -2.788244 1.312229 -1.128459 16 6 0 -0.833196 1.298482 -0.010741 17 1 0 -0.866748 2.405130 -0.018110 18 6 0 -0.729820 -0.772112 1.441949 19 1 0 0.200775 -1.164232 1.894506 20 1 0 -1.562934 -1.165097 2.048294 21 6 0 -0.729501 0.770134 1.443045 22 1 0 0.201089 1.161208 1.896489 23 1 0 -1.562681 1.162550 2.049670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.387598 0.000000 3 H 3.128867 1.106960 0.000000 4 C 1.445191 1.557604 2.250027 0.000000 5 H 2.019201 2.250025 2.463560 1.106965 0.000000 6 O 2.319329 1.445201 2.019241 2.387833 3.129267 7 C 1.438441 2.360970 3.107606 2.361088 3.107823 8 H 2.080015 2.979096 3.895467 2.979100 3.895532 9 H 2.056085 3.144569 3.623952 3.144730 3.624268 10 C 3.755079 2.838804 3.329562 2.443139 2.789265 11 H 4.541269 3.826986 4.178113 3.250022 3.316292 12 C 2.495697 2.543832 3.363703 1.557610 2.217349 13 H 2.815487 3.516330 4.265829 2.207322 2.519314 14 C 4.148506 2.443032 2.789256 2.838516 3.329125 15 H 5.167099 3.249741 3.316029 3.826606 4.177524 16 C 3.499884 1.557507 2.217384 2.543578 3.363420 17 H 4.368086 2.207238 2.519414 3.516140 4.265647 18 C 2.913564 2.956258 4.003442 2.517243 3.496680 19 H 2.540885 3.333203 4.423399 2.736385 3.719828 20 H 3.917758 3.973118 4.974219 3.486970 4.359628 21 C 3.473544 2.517316 3.496815 2.956070 4.003219 22 H 3.442513 2.736673 3.720143 3.333343 4.423556 23 H 4.554889 3.486938 4.359652 3.972800 4.973798 6 7 8 9 10 6 O 0.000000 7 C 1.438420 0.000000 8 H 2.079982 1.099008 0.000000 9 H 2.056111 1.099951 1.859005 0.000000 10 C 4.148695 4.513308 4.778632 5.461999 0.000000 11 H 5.167414 5.461703 5.750057 6.367372 1.078672 12 C 3.500123 3.411854 3.592447 4.369709 1.519346 13 H 4.368360 3.994857 4.151330 4.845314 2.197822 14 C 3.754862 4.513136 4.778564 5.461788 1.341372 15 H 4.540876 5.461403 5.749943 6.366984 2.163197 16 C 2.495375 3.411620 3.592355 4.369442 2.406538 17 H 2.815065 3.994556 4.151191 4.844965 3.358917 18 C 3.473503 3.307208 3.008490 4.384315 2.507182 19 H 3.442167 2.847329 2.335874 3.844937 3.458125 20 H 4.554834 4.372345 3.962816 5.437879 2.827562 21 C 2.913405 3.307207 3.008578 4.384313 2.890293 22 H 2.540943 2.847620 2.336241 3.845227 3.882974 23 H 3.917594 4.372424 3.963076 5.437967 3.333787 11 12 13 14 15 11 H 0.000000 12 C 2.252084 0.000000 13 H 2.473784 1.107174 0.000000 14 C 2.163192 2.406516 3.358888 0.000000 15 H 2.621104 3.446397 4.327418 1.078674 0.000000 16 C 3.446411 2.596581 3.703371 1.519332 2.252043 17 H 4.327433 3.703376 4.809837 2.197831 2.473753 18 C 3.338358 1.550252 2.197061 2.890564 3.897253 19 H 4.255517 2.173927 2.520689 3.883064 4.919899 20 H 3.409693 2.190032 2.510861 3.334485 4.210734 21 C 3.896890 2.531297 3.499232 2.507137 3.338402 22 H 4.919725 3.280922 4.187973 3.458103 4.255494 23 H 4.209827 3.292210 4.183115 2.827249 3.409533 16 17 18 19 20 16 C 0.000000 17 H 1.107181 0.000000 18 C 2.531472 3.499340 0.000000 19 H 3.280857 4.187845 1.106604 0.000000 20 H 3.292622 4.183445 1.102801 1.770401 0.000000 21 C 1.550290 2.197048 1.542246 2.193400 2.192272 22 H 2.173963 2.520577 2.193382 2.325441 2.923443 23 H 2.189959 2.510785 2.192235 2.923656 2.327647 21 22 23 21 C 0.000000 22 H 1.106593 0.000000 23 H 1.102802 1.770410 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): 1.9929350 1.1776234 1.0775028 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 388.8313443194 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000968 0.000000 0.000391 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113078490741 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-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=2.36D-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 8 -0.001369540 -0.000472186 0.000040043 2 6 0.000408062 -0.000174974 -0.000911626 3 1 0.000030924 -0.000136785 -0.000113846 4 6 0.000429675 0.000179455 -0.000922024 5 1 0.000033861 0.000137619 -0.000114710 6 8 -0.001368173 0.000442986 0.000018491 7 6 -0.001677490 -0.000009291 -0.000125674 8 1 -0.000183297 -0.000000119 -0.000014581 9 1 -0.000137133 -0.000000850 0.000001857 10 6 0.001354387 -0.000174281 0.002449834 11 1 -0.000019341 0.000147053 0.000813029 12 6 0.002623780 -0.001034163 -0.000906249 13 1 0.000339236 -0.000081107 -0.000119433 14 6 0.001319871 0.000173658 0.002465987 15 1 -0.000024500 -0.000150581 0.000815684 16 6 0.002586829 0.001049233 -0.000892895 17 1 0.000335619 0.000082145 -0.000118887 18 6 -0.001477007 -0.000212128 -0.000922763 19 1 -0.000518594 -0.000019652 0.000304473 20 1 -0.000347211 0.000135045 -0.000570992 21 6 -0.001478659 0.000229939 -0.000913715 22 1 -0.000514683 0.000021059 0.000302599 23 1 -0.000346616 -0.000132073 -0.000564601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623780 RMS 0.000865859 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 = 0.000000679 at pt 31 Maximum DWI gradient std dev = 0.025826102 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25134 NET REACTION COORDINATE UP TO THIS POINT = 4.37118 # 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 8 0 1.648801 -1.161118 -0.191791 2 6 0 0.404257 0.779101 -0.812524 3 1 0 0.459072 1.230718 -1.821736 4 6 0 0.403796 -0.778075 -0.813714 5 1 0 0.458252 -1.228187 -1.823621 6 8 0 1.649347 1.160588 -0.189806 7 6 0 2.292801 -0.000885 0.363032 8 1 0 2.166287 -0.001779 1.454762 9 1 0 3.333617 -0.000844 0.007214 10 6 0 -2.033219 -0.669847 -0.682231 11 1 0 -2.798274 -1.307212 -1.096417 12 6 0 -0.823691 -1.301579 -0.016780 13 1 0 -0.852442 -2.408300 -0.027699 14 6 0 -2.032780 0.671997 -0.681336 15 1 0 -2.797380 1.310429 -1.094729 16 6 0 -0.822948 1.302021 -0.014841 17 1 0 -0.851082 2.408774 -0.024007 18 6 0 -0.737417 -0.772657 1.437990 19 1 0 0.181465 -1.166145 1.910493 20 1 0 -1.585489 -1.161856 2.026817 21 6 0 -0.737093 0.770782 1.439132 22 1 0 0.181874 1.163170 1.912372 23 1 0 -1.585103 1.159440 2.028401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.387185 0.000000 3 H 3.129386 1.107010 0.000000 4 C 1.443450 1.557177 2.248203 0.000000 5 H 2.021082 2.248208 2.458906 1.107013 0.000000 6 O 2.321708 1.443455 2.021107 2.387274 3.129586 7 C 1.438300 2.357310 3.106867 2.357350 3.106975 8 H 2.079182 2.975754 3.894750 2.975735 3.894773 9 H 2.055346 3.140292 3.622819 3.140361 3.622989 10 C 3.746885 2.838612 3.334987 2.442958 2.796774 11 H 4.540503 3.832689 4.192550 3.257784 3.337669 12 C 2.482654 2.543678 3.363908 1.554311 2.216628 13 H 2.799750 3.514935 4.263929 2.203085 2.517126 14 C 4.141739 2.442914 2.796785 2.838509 3.334780 15 H 5.166465 3.257672 3.337569 3.832538 4.192254 16 C 3.493981 1.554276 2.216648 2.543599 3.363794 17 H 4.361387 2.203059 2.517171 3.514878 4.263855 18 C 2.915669 2.962463 4.008855 2.524394 3.503604 19 H 2.563727 3.353870 4.444272 2.760676 3.744873 20 H 3.922097 3.973444 4.971519 3.489005 4.359719 21 C 3.476296 2.524421 3.503657 2.962415 4.008776 22 H 3.461458 2.760801 3.744992 3.353987 4.444392 23 H 4.557672 3.488992 4.359735 3.973324 4.971332 6 7 8 9 10 6 O 0.000000 7 C 1.438292 0.000000 8 H 2.079165 1.099037 0.000000 9 H 2.055360 1.099956 1.859585 0.000000 10 C 4.141772 4.500504 4.759087 5.452140 0.000000 11 H 5.166558 5.454863 5.732324 6.365900 1.078468 12 C 3.494013 3.398321 3.576994 4.356110 1.518180 13 H 4.361444 3.980059 4.135428 4.829094 2.201105 14 C 3.746783 4.500459 4.759102 5.452067 1.341845 15 H 4.540344 5.454774 5.732346 6.365755 2.162311 16 C 2.482510 3.398271 3.577031 4.356027 2.407993 17 H 2.799572 3.979982 4.135461 4.828969 3.362829 18 C 3.476176 3.306568 3.004335 4.383621 2.486968 19 H 3.461159 2.865346 2.345838 3.862183 3.445774 20 H 4.557557 4.376890 3.968481 5.442825 2.789529 21 C 2.915559 3.306618 3.004448 4.383660 2.873245 22 H 2.563715 2.865571 2.346147 3.862388 3.872797 23 H 3.922003 4.376980 3.968679 5.442909 3.300700 11 12 13 14 15 11 H 0.000000 12 C 2.250473 0.000000 13 H 2.478067 1.107148 0.000000 14 C 2.162301 2.408015 3.362836 0.000000 15 H 2.617642 3.446739 4.330159 1.078472 0.000000 16 C 3.446711 2.603601 3.710460 1.518170 2.250469 17 H 4.330148 3.710462 4.817076 2.201111 2.478082 18 C 3.310001 1.550341 2.199273 2.873419 3.872643 19 H 4.235594 2.177858 2.523589 3.872884 4.902887 20 H 3.353591 2.185440 2.512373 3.301088 4.162322 21 C 3.872408 2.534139 3.503065 2.486956 3.310054 22 H 4.902742 3.287518 4.193934 3.445761 4.235599 23 H 4.161808 3.289245 4.182476 2.789389 3.353559 16 17 18 19 20 16 C 0.000000 17 H 1.107149 0.000000 18 C 2.534230 3.503122 0.000000 19 H 3.287491 4.193863 1.105638 0.000000 20 H 3.289456 4.182658 1.103367 1.770784 0.000000 21 C 1.550363 2.199270 1.543440 2.194907 2.190945 22 H 2.177865 2.523508 2.194894 2.329315 2.922740 23 H 2.185417 2.512369 2.190926 2.922843 2.321297 21 22 23 21 C 0.000000 22 H 1.105633 0.000000 23 H 1.103365 1.770786 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): 1.9944590 1.1819702 1.0791343 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 389.0042191021 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000896 0.000002 0.000423 Rot= 1.000000 0.000000 0.000088 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113526803682 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-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 8 -0.000005884 -0.000060552 -0.000133786 2 6 0.000349198 -0.000020269 -0.000698908 3 1 0.000042393 0.000002368 -0.000051076 4 6 0.000356275 0.000024271 -0.000704116 5 1 0.000043597 -0.000001487 -0.000051507 6 8 -0.000002963 0.000049936 -0.000143431 7 6 -0.000536849 -0.000003817 0.000398877 8 1 -0.000124963 -0.000000020 0.000017176 9 1 -0.000026154 -0.000000382 0.000106628 10 6 0.000067469 -0.000080608 0.001116670 11 1 0.000025148 0.000078130 0.000301114 12 6 0.000739844 -0.000180630 -0.000371857 13 1 0.000099121 -0.000000570 -0.000039719 14 6 0.000055026 0.000076994 0.001128384 15 1 0.000024448 -0.000080879 0.000304298 16 6 0.000728859 0.000185008 -0.000367125 17 1 0.000097785 0.000000935 -0.000039906 18 6 -0.000677537 -0.000091172 -0.000243663 19 1 -0.000235519 0.000021759 0.000055013 20 1 -0.000054647 0.000044846 -0.000200330 21 6 -0.000676129 0.000099945 -0.000240055 22 1 -0.000233197 -0.000020793 0.000055070 23 1 -0.000055320 -0.000043013 -0.000197750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128384 RMS 0.000323006 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 = 0.000000094 at pt 21 Maximum DWI gradient std dev = 0.038673445 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25372 NET REACTION COORDINATE UP TO THIS POINT = 4.62490 # 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 8 0 1.652130 -1.160188 -0.197249 2 6 0 0.407485 0.779008 -0.818643 3 1 0 0.462603 1.231509 -1.827333 4 6 0 0.407068 -0.777941 -0.819868 5 1 0 0.461891 -1.228885 -1.829273 6 8 0 1.652714 1.159612 -0.195346 7 6 0 2.282716 -0.000917 0.375300 8 1 0 2.129179 -0.001768 1.463892 9 1 0 3.331974 -0.000913 0.044755 10 6 0 -2.034455 -0.669967 -0.671349 11 1 0 -2.807930 -1.306778 -1.070062 12 6 0 -0.817782 -1.302192 -0.020426 13 1 0 -0.843460 -2.408958 -0.032776 14 6 0 -2.034107 0.672055 -0.670334 15 1 0 -2.807252 1.309872 -1.068089 16 6 0 -0.817118 1.302661 -0.018432 17 1 0 -0.842230 2.409458 -0.029091 18 6 0 -0.741454 -0.772921 1.435093 19 1 0 0.170776 -1.167334 1.917998 20 1 0 -1.596868 -1.160756 2.014490 21 6 0 -0.741091 0.771126 1.436276 22 1 0 0.171307 1.164369 1.919816 23 1 0 -1.596343 1.158474 2.016234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.386577 0.000000 3 H 3.129275 1.106911 0.000000 4 C 1.443588 1.556949 2.248546 0.000000 5 H 2.021110 2.248547 2.460394 1.106912 0.000000 6 O 2.319801 1.443590 2.021118 2.386582 3.129328 7 C 1.438527 2.355902 3.111797 2.355896 3.111824 8 H 2.080601 2.963748 3.889809 2.963725 3.889807 9 H 2.055325 3.147438 3.640998 3.147446 3.641053 10 C 3.749132 2.843290 3.344729 2.448418 2.808010 11 H 4.547024 3.840913 4.208652 3.267795 3.357708 12 C 2.480302 2.543584 3.365106 1.553771 2.216950 13 H 2.795433 3.513627 4.263711 2.200807 2.514739 14 C 4.143581 2.448430 2.808059 2.843270 3.344655 15 H 5.171619 3.267809 3.357759 3.840889 4.208561 16 C 3.492103 1.553770 2.216951 2.543587 3.365075 17 H 4.358036 2.200806 2.514722 3.513628 4.263675 18 C 2.922971 2.967805 4.013841 2.530608 3.508849 19 H 2.582388 3.366523 4.457254 2.775495 3.759066 20 H 3.930366 3.975771 4.972319 3.492262 4.360922 21 C 3.482224 2.530602 3.508843 2.967838 4.013853 22 H 3.475394 2.775507 3.759054 3.366603 4.457327 23 H 4.563801 3.492256 4.360918 3.975781 4.972297 6 7 8 9 10 6 O 0.000000 7 C 1.438529 0.000000 8 H 2.080599 1.099367 0.000000 9 H 2.055330 1.100092 1.860287 0.000000 10 C 4.143568 4.492334 4.726689 5.455181 0.000000 11 H 5.171611 5.450598 5.700791 6.375462 1.078316 12 C 3.492052 3.385705 3.546671 4.349488 1.517795 13 H 4.357982 3.967135 4.107452 4.820678 2.202347 14 C 3.749130 4.492350 4.726723 5.455187 1.342023 15 H 4.547038 5.450625 5.700848 6.375474 2.162032 16 C 2.480289 3.385751 3.546757 4.349513 2.408209 17 H 2.795443 3.967206 4.107588 4.820718 3.364038 18 C 3.482105 3.296173 2.972547 4.372854 2.473772 19 H 3.475203 2.863692 2.323810 3.855223 3.437315 20 H 4.563689 4.368448 3.940791 5.433099 2.765156 21 C 2.922912 3.296229 2.972638 4.372897 2.862101 22 H 2.582343 2.863820 2.324006 3.855328 3.865787 23 H 3.930326 4.368518 3.940908 5.433159 3.279976 11 12 13 14 15 11 H 0.000000 12 C 2.249988 0.000000 13 H 2.479901 1.107133 0.000000 14 C 2.162028 2.408210 3.364040 0.000000 15 H 2.616651 3.446515 4.331056 1.078319 0.000000 16 C 3.446510 2.604853 3.711740 1.517795 2.249992 17 H 4.331052 3.711740 4.818418 2.202347 2.479902 18 C 3.291068 1.550641 2.200378 2.862120 3.856354 19 H 4.221450 2.180119 2.525040 3.865789 4.891003 20 H 3.316995 2.183543 2.513351 3.280039 4.131746 21 C 3.856325 2.535056 3.504501 2.473765 3.291066 22 H 4.890991 3.290403 4.196550 3.437310 4.221440 23 H 4.131663 3.287707 4.182326 2.765120 3.316967 16 17 18 19 20 16 C 0.000000 17 H 1.107133 0.000000 18 C 2.535054 3.504501 0.000000 19 H 3.290375 4.196519 1.104954 0.000000 20 H 3.287735 4.182359 1.103562 1.770288 0.000000 21 C 1.550641 2.200378 1.544047 2.195719 2.190628 22 H 2.180118 2.525023 2.195719 2.331703 2.922603 23 H 2.183541 2.513365 2.190627 2.922626 2.319230 21 22 23 21 C 0.000000 22 H 1.104952 0.000000 23 H 1.103561 1.770288 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): 1.9962026 1.1829132 1.0794717 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 389.0516764939 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000868 0.000001 0.000800 Rot= 1.000000 -0.000001 0.000176 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645765061 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=9.35D-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 8 0.000184227 0.000141799 -0.000148049 2 6 0.000019609 0.000001367 -0.000067760 3 1 -0.000002012 -0.000000092 -0.000005396 4 6 0.000019754 -0.000000919 -0.000067858 5 1 -0.000001939 0.000000091 -0.000005391 6 8 0.000184906 -0.000142378 -0.000149344 7 6 -0.000285353 0.000000443 0.000316563 8 1 -0.000068868 0.000000280 -0.000165682 9 1 -0.000185083 -0.000000006 0.000129715 10 6 -0.000035857 -0.000034643 0.000072848 11 1 0.000052232 0.000034307 0.000049733 12 6 0.000008811 0.000009700 -0.000024355 13 1 0.000000232 0.000007492 -0.000000834 14 6 -0.000036481 0.000035375 0.000073356 15 1 0.000053402 -0.000035532 0.000050514 16 6 0.000008453 -0.000009570 -0.000024557 17 1 0.000000164 -0.000007463 -0.000000869 18 6 0.000041320 -0.000018251 0.000011169 19 1 -0.000028169 0.000006569 -0.000010465 20 1 0.000028234 0.000008558 -0.000017381 21 6 0.000042036 0.000017529 0.000011057 22 1 -0.000027331 -0.000006463 -0.000010232 23 1 0.000027713 -0.000008194 -0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316563 RMS 0.000082235 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 = 0.000000238 at pt 16 Maximum DWI gradient std dev = 0.138481416 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22575 NET REACTION COORDINATE UP TO THIS POINT = 4.85065 # 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 8 0 1.655664 -1.158155 -0.205781 2 6 0 0.407433 0.779269 -0.821866 3 1 0 0.460541 1.232267 -1.830345 4 6 0 0.407023 -0.778200 -0.823082 5 1 0 0.459875 -1.229652 -1.832267 6 8 0 1.656264 1.157602 -0.203951 7 6 0 2.266999 -0.000908 0.392150 8 1 0 2.075636 -0.001714 1.475100 9 1 0 3.326981 -0.000951 0.097791 10 6 0 -2.034429 -0.669973 -0.667966 11 1 0 -2.809045 -1.306779 -1.064085 12 6 0 -0.815913 -1.302140 -0.020522 13 1 0 -0.841567 -2.408911 -0.032836 14 6 0 -2.034079 0.672067 -0.666931 15 1 0 -2.808364 1.309886 -1.062066 16 6 0 -0.815237 1.302601 -0.018508 17 1 0 -0.840319 2.409403 -0.029112 18 6 0 -0.738113 -0.772986 1.435019 19 1 0 0.173326 -1.168344 1.918245 20 1 0 -1.593667 -1.160387 2.014578 21 6 0 -0.737717 0.771158 1.436214 22 1 0 0.173922 1.165300 1.920053 23 1 0 -1.593075 1.158100 2.016368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385635 0.000000 3 H 3.127562 1.106823 0.000000 4 C 1.443790 1.557470 2.249316 0.000000 5 H 2.020019 2.249316 2.461920 1.106823 0.000000 6 O 2.315758 1.443791 2.020021 2.385636 3.127578 7 C 1.438914 2.353825 3.118251 2.353823 3.118259 8 H 2.083049 2.944297 3.880361 2.944289 3.880359 9 H 2.055377 3.158840 3.668107 3.158841 3.668123 10 C 3.750829 2.843708 3.345820 2.448767 2.808983 11 H 4.548890 3.841354 4.210000 3.268114 3.358853 12 C 2.482689 2.543814 3.365711 1.553765 2.217049 13 H 2.798296 3.513838 4.264352 2.200609 2.514429 14 C 4.144464 2.448771 2.809001 2.843702 3.345797 15 H 5.172234 3.268120 3.358872 3.841345 4.209971 16 C 3.492241 1.553765 2.217050 2.543815 3.365701 17 H 4.357592 2.200609 2.514423 3.513839 4.264340 18 C 2.927584 2.969057 4.015023 2.531873 3.509826 19 H 2.590158 3.369897 4.460644 2.778794 3.761942 20 H 3.935499 3.976441 4.972725 3.493013 4.361198 21 C 3.485207 2.531869 3.509822 2.969067 4.015026 22 H 3.480399 2.778789 3.761930 3.369914 4.460658 23 H 4.566978 3.493010 4.361196 3.976446 4.972721 6 7 8 9 10 6 O 0.000000 7 C 1.438916 0.000000 8 H 2.083050 1.099728 0.000000 9 H 2.055380 1.100095 1.860872 0.000000 10 C 4.144460 4.480376 4.683154 5.456985 0.000000 11 H 5.172233 5.439866 5.657805 6.380122 1.078175 12 C 3.492225 3.371624 3.505573 4.344037 1.517762 13 H 4.357574 3.955031 4.071675 4.815820 2.202320 14 C 3.750830 4.480382 4.683165 5.456988 1.342041 15 H 4.548896 5.439875 5.657823 6.380127 2.161975 16 C 2.482687 3.371640 3.505602 4.344047 2.408168 17 H 2.798303 3.955058 4.071723 4.815838 3.364014 18 C 3.485173 3.273282 2.917816 4.348471 2.472568 19 H 3.480351 2.841714 2.275123 3.823924 3.436719 20 H 4.566946 4.345274 3.885530 5.406583 2.762394 21 C 2.927563 3.273297 2.917841 4.348482 2.861100 22 H 2.590133 2.841742 2.275175 3.823946 3.865603 23 H 3.935482 4.345291 3.885560 5.406596 3.277544 11 12 13 14 15 11 H 0.000000 12 C 2.249805 0.000000 13 H 2.479746 1.107136 0.000000 14 C 2.161975 2.408167 3.364014 0.000000 15 H 2.616666 3.446355 4.330942 1.078176 0.000000 16 C 3.446355 2.604742 3.711633 1.517762 2.249805 17 H 4.330942 3.711633 4.818315 2.202319 2.479744 18 C 3.289258 1.550695 2.200353 2.861101 3.854832 19 H 4.219951 2.180667 2.525021 3.865602 4.890230 20 H 3.313116 2.183261 2.513239 3.277551 4.128374 21 C 3.854830 2.535105 3.504530 2.472568 3.289257 22 H 4.890230 3.291484 4.197616 3.436719 4.219949 23 H 4.128365 3.287200 4.181814 2.762391 3.313113 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.535104 3.504529 0.000000 19 H 3.291479 4.197612 1.104778 0.000000 20 H 3.287202 4.181818 1.103603 1.769634 0.000000 21 C 1.550695 2.200353 1.544145 2.196365 2.190438 22 H 2.180667 2.525019 2.196365 2.333645 2.922692 23 H 2.183261 2.513242 2.190439 2.922694 2.318488 21 22 23 21 C 0.000000 22 H 1.104778 0.000000 23 H 1.103603 1.769635 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): 1.9947567 1.1846830 1.0819965 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 389.1612071959 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\IRC_E2_Exo_PM6.chk" B after Tr= -0.000547 -0.000001 0.000828 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670909632 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=2.32D-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 8 0.000130820 0.000209216 0.000150890 2 6 0.000029269 0.000007863 -0.000012670 3 1 -0.000003511 -0.000003725 0.000000071 4 6 0.000029153 -0.000007734 -0.000012616 5 1 -0.000003477 0.000003695 0.000000049 6 8 0.000130994 -0.000210252 0.000150516 7 6 -0.000002736 0.000000592 -0.000022075 8 1 0.000035156 0.000000392 -0.000361644 9 1 -0.000366009 0.000000122 0.000085571 10 6 0.000001065 -0.000001176 0.000008694 11 1 0.000002069 0.000001191 0.000002276 12 6 0.000006430 0.000000058 -0.000002032 13 1 -0.000000031 0.000000543 -0.000000008 14 6 0.000001090 0.000001256 0.000008759 15 1 0.000002098 -0.000001208 0.000002305 16 6 0.000006533 -0.000000093 -0.000001976 17 1 -0.000000016 -0.000000549 0.000000004 18 6 -0.000005902 -0.000003659 0.000000263 19 1 0.000005746 -0.000000137 0.000001645 20 1 0.000000669 0.000000220 0.000000002 21 6 -0.000005895 0.000003495 0.000000287 22 1 0.000005813 0.000000115 0.000001676 23 1 0.000000670 -0.000000223 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366009 RMS 0.000080228 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 = 0.000000654 at pt 41 Maximum DWI gradient std dev = 0.556588232 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25199 NET REACTION COORDINATE UP TO THIS POINT = 5.10264 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 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 -0.10824 -5.10264 2 -0.10821 -4.85065 3 -0.10809 -4.62490 4 -0.10764 -4.37118 5 -0.10660 -4.11984 6 -0.10443 -3.86441 7 -0.10079 -3.60722 8 -0.09571 -3.34968 9 -0.08938 -3.09204 10 -0.08201 -2.83437 11 -0.07383 -2.57670 12 -0.06505 -2.31902 13 -0.05586 -2.06134 14 -0.04647 -1.80367 15 -0.03706 -1.54600 16 -0.02788 -1.28834 17 -0.01920 -1.03069 18 -0.01146 -0.77303 19 -0.00524 -0.51537 20 -0.00129 -0.25771 21 0.00000 0.00000 22 -0.00099 0.25761 23 -0.00343 0.51519 24 -0.00660 0.77279 25 -0.01008 1.03040 26 -0.01361 1.28802 27 -0.01707 1.54566 28 -0.02037 1.80332 29 -0.02347 2.06098 30 -0.02637 2.31865 31 -0.02904 2.57633 32 -0.03150 2.83402 33 -0.03374 3.09170 34 -0.03579 3.34939 35 -0.03764 3.60708 36 -0.03932 3.86477 37 -0.04083 4.12245 38 -0.04218 4.38013 39 -0.04340 4.63781 40 -0.04449 4.89548 41 -0.04546 5.15314 42 -0.04632 5.41081 43 -0.04709 5.66846 44 -0.04778 5.92612 45 -0.04838 6.18378 46 -0.04892 6.44143 47 -0.04940 6.69908 48 -0.04982 6.95674 49 -0.05020 7.21440 50 -0.05053 7.47206 51 -0.05082 7.72972 52 -0.05108 7.98737 53 -0.05132 8.24501 54 -0.05152 8.50265 55 -0.05170 8.76028 56 -0.05187 9.01790 57 -0.05201 9.27552 58 -0.05215 9.53314 59 -0.05227 9.79077 60 -0.05238 10.04840 61 -0.05248 10.30605 62 -0.05257 10.56371 63 -0.05265 10.82139 64 -0.05273 11.07909 65 -0.05281 11.33679 66 -0.05287 11.59450 67 -0.05293 11.85221 68 -0.05299 12.10992 69 -0.05304 12.36763 70 -0.05308 12.62534 71 -0.05312 12.88303 -------------------------------------------------------------------------- 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 8 0 1.655664 -1.158155 -0.205781 2 6 0 0.407433 0.779269 -0.821866 3 1 0 0.460541 1.232267 -1.830345 4 6 0 0.407023 -0.778200 -0.823082 5 1 0 0.459875 -1.229652 -1.832267 6 8 0 1.656264 1.157602 -0.203951 7 6 0 2.266999 -0.000908 0.392150 8 1 0 2.075636 -0.001714 1.475100 9 1 0 3.326981 -0.000951 0.097791 10 6 0 -2.034429 -0.669973 -0.667966 11 1 0 -2.809045 -1.306779 -1.064085 12 6 0 -0.815913 -1.302140 -0.020522 13 1 0 -0.841567 -2.408911 -0.032836 14 6 0 -2.034079 0.672067 -0.666931 15 1 0 -2.808364 1.309886 -1.062066 16 6 0 -0.815237 1.302601 -0.018508 17 1 0 -0.840319 2.409403 -0.029112 18 6 0 -0.738113 -0.772986 1.435019 19 1 0 0.173326 -1.168344 1.918245 20 1 0 -1.593667 -1.160387 2.014578 21 6 0 -0.737717 0.771158 1.436214 22 1 0 0.173922 1.165300 1.920053 23 1 0 -1.593075 1.158100 2.016368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.385635 0.000000 3 H 3.127562 1.106823 0.000000 4 C 1.443790 1.557470 2.249316 0.000000 5 H 2.020019 2.249316 2.461920 1.106823 0.000000 6 O 2.315758 1.443791 2.020021 2.385636 3.127578 7 C 1.438914 2.353825 3.118251 2.353823 3.118259 8 H 2.083049 2.944297 3.880361 2.944289 3.880359 9 H 2.055377 3.158840 3.668107 3.158841 3.668123 10 C 3.750829 2.843708 3.345820 2.448767 2.808983 11 H 4.548890 3.841354 4.210000 3.268114 3.358853 12 C 2.482689 2.543814 3.365711 1.553765 2.217049 13 H 2.798296 3.513838 4.264352 2.200609 2.514429 14 C 4.144464 2.448771 2.809001 2.843702 3.345797 15 H 5.172234 3.268120 3.358872 3.841345 4.209971 16 C 3.492241 1.553765 2.217050 2.543815 3.365701 17 H 4.357592 2.200609 2.514423 3.513839 4.264340 18 C 2.927584 2.969057 4.015023 2.531873 3.509826 19 H 2.590158 3.369897 4.460644 2.778794 3.761942 20 H 3.935499 3.976441 4.972725 3.493013 4.361198 21 C 3.485207 2.531869 3.509822 2.969067 4.015026 22 H 3.480399 2.778789 3.761930 3.369914 4.460658 23 H 4.566978 3.493010 4.361196 3.976446 4.972721 6 7 8 9 10 6 O 0.000000 7 C 1.438916 0.000000 8 H 2.083050 1.099728 0.000000 9 H 2.055380 1.100095 1.860872 0.000000 10 C 4.144460 4.480376 4.683154 5.456985 0.000000 11 H 5.172233 5.439866 5.657805 6.380122 1.078175 12 C 3.492225 3.371624 3.505573 4.344037 1.517762 13 H 4.357574 3.955031 4.071675 4.815820 2.202320 14 C 3.750830 4.480382 4.683165 5.456988 1.342041 15 H 4.548896 5.439875 5.657823 6.380127 2.161975 16 C 2.482687 3.371640 3.505602 4.344047 2.408168 17 H 2.798303 3.955058 4.071723 4.815838 3.364014 18 C 3.485173 3.273282 2.917816 4.348471 2.472568 19 H 3.480351 2.841714 2.275123 3.823924 3.436719 20 H 4.566946 4.345274 3.885530 5.406583 2.762394 21 C 2.927563 3.273297 2.917841 4.348482 2.861100 22 H 2.590133 2.841742 2.275175 3.823946 3.865603 23 H 3.935482 4.345291 3.885560 5.406596 3.277544 11 12 13 14 15 11 H 0.000000 12 C 2.249805 0.000000 13 H 2.479746 1.107136 0.000000 14 C 2.161975 2.408167 3.364014 0.000000 15 H 2.616666 3.446355 4.330942 1.078176 0.000000 16 C 3.446355 2.604742 3.711633 1.517762 2.249805 17 H 4.330942 3.711633 4.818315 2.202319 2.479744 18 C 3.289258 1.550695 2.200353 2.861101 3.854832 19 H 4.219951 2.180667 2.525021 3.865602 4.890230 20 H 3.313116 2.183261 2.513239 3.277551 4.128374 21 C 3.854830 2.535105 3.504530 2.472568 3.289257 22 H 4.890230 3.291484 4.197616 3.436719 4.219949 23 H 4.128365 3.287200 4.181814 2.762391 3.313113 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.535104 3.504529 0.000000 19 H 3.291479 4.197612 1.104778 0.000000 20 H 3.287202 4.181818 1.103603 1.769634 0.000000 21 C 1.550695 2.200353 1.544145 2.196365 2.190438 22 H 2.180667 2.525019 2.196365 2.333645 2.922692 23 H 2.183261 2.513242 2.190439 2.922694 2.318488 21 22 23 21 C 0.000000 22 H 1.104778 0.000000 23 H 1.103603 1.769635 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): 1.9947567 1.1846830 1.0819965 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16214 -1.10524 -1.04678 -0.97056 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64960 -0.63608 -0.61515 -0.56583 Alpha occ. eigenvalues -- -0.56237 -0.55609 -0.51822 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47039 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38132 -0.38058 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.486861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897364 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862251 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486862 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.770571 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888481 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867719 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860111 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172513 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122140 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860111 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256642 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859146 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866134 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256642 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859145 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866134 Mulliken charges: 1 1 O -0.486861 2 C 0.102636 3 H 0.137749 4 C 0.102636 5 H 0.137749 6 O -0.486862 7 C 0.229429 8 H 0.111519 9 H 0.132281 10 C -0.172513 11 H 0.146547 12 C -0.122141 13 H 0.139889 14 C -0.172513 15 H 0.146547 16 C -0.122140 17 H 0.139889 18 C -0.256642 19 H 0.140854 20 H 0.133866 21 C -0.256642 22 H 0.140855 23 H 0.133866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.486861 2 C 0.240385 4 C 0.240385 6 O -0.486862 7 C 0.473230 10 C -0.025966 12 C 0.017748 14 C -0.025966 16 C 0.017748 18 C 0.018079 21 C 0.018079 APT charges: 1 1 O -0.486861 2 C 0.102636 3 H 0.137749 4 C 0.102636 5 H 0.137749 6 O -0.486862 7 C 0.229429 8 H 0.111519 9 H 0.132281 10 C -0.172513 11 H 0.146547 12 C -0.122141 13 H 0.139889 14 C -0.172513 15 H 0.146547 16 C -0.122140 17 H 0.139889 18 C -0.256642 19 H 0.140854 20 H 0.133866 21 C -0.256642 22 H 0.140855 23 H 0.133866 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.486861 2 C 0.240385 4 C 0.240385 6 O -0.486862 7 C 0.473230 10 C -0.025966 12 C 0.017748 14 C -0.025966 16 C 0.017748 18 C 0.018079 21 C 0.018079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6063 Y= 0.0001 Z= 0.3938 Tot= 1.6538 N-N= 3.891612071959D+02 E-N=-7.018792495309D+02 KE=-3.769773397146D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 -0.003 61.841 7.604 0.016 38.633 This type of calculation cannot be archived. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 17:29:48 2017.