Entering Link 1 = C:\G09W\l1.exe PID= 8712. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_ne ver_TS_1-1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36108 0.00026 0.35934 H 3.40318 0.00046 0.01288 H 2.21761 0.00036 1.4475 C 0.62807 0.70005 -0.99654 H 0.36808 1.41584 -1.75306 C 0.62836 -0.70082 -0.9961 H 0.36782 -1.41734 -1.75173 O 1.69701 1.16502 -0.199 O 1.69761 -1.16504 -0.19865 C -0.7028 -0.7695 1.43499 H -1.42101 -1.14117 2.19554 H 0.28885 -1.1587 1.74173 C -0.70364 0.77145 1.43404 H 0.28729 1.16213 1.74125 H -1.42303 1.14327 2.19341 C -1.09391 -1.3549 0.10207 H -0.93428 -2.42878 0.01001 C -1.09422 1.35476 0.10005 H -0.93504 2.42858 0.0065 C -2.02329 0.70237 -0.70322 H -2.61786 1.24686 -1.42985 C -2.02314 -0.70394 -0.70215 H -2.61767 -1.24967 -1.42788 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361078 0.000261 0.359340 2 1 0 3.403176 0.000463 0.012875 3 1 0 2.217609 0.000355 1.447496 4 6 0 0.628067 0.700048 -0.996543 5 1 0 0.368083 1.415835 -1.753057 6 6 0 0.628359 -0.700824 -0.996103 7 1 0 0.367820 -1.417338 -1.751725 8 8 0 1.697010 1.165018 -0.199003 9 8 0 1.697611 -1.165041 -0.198649 10 6 0 -0.702803 -0.769497 1.434990 11 1 0 -1.421006 -1.141172 2.195538 12 1 0 0.288854 -1.158702 1.741729 13 6 0 -0.703635 0.771453 1.434043 14 1 0 0.287294 1.162129 1.741254 15 1 0 -1.423031 1.143272 2.193405 16 6 0 -1.093914 -1.354899 0.102073 17 1 0 -0.934282 -2.428778 0.010009 18 6 0 -1.094215 1.354756 0.100049 19 1 0 -0.935041 2.428579 0.006498 20 6 0 -2.023286 0.702368 -0.703218 21 1 0 -2.617861 1.246858 -1.429846 22 6 0 -2.023136 -0.703941 -0.702145 23 1 0 -2.617671 -1.249671 -1.427878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098183 0.000000 3 H 1.097573 1.861104 0.000000 4 C 2.308993 3.034728 2.998256 0.000000 5 H 3.230805 3.785972 3.958266 1.073432 0.000000 6 C 2.308909 3.034707 2.998090 1.400872 2.262956 7 H 3.230984 3.786471 3.958104 2.263040 2.833173 8 O 1.452375 2.076556 2.082888 1.412412 2.060107 9 O 1.452401 2.076558 2.082868 2.293276 3.293137 10 C 3.337202 4.412971 3.020204 3.137376 4.010750 11 H 4.356449 5.416648 3.886151 4.216417 5.032944 12 H 2.747418 3.745878 2.269379 3.326883 4.341434 13 C 3.337992 4.413620 3.021331 2.772414 3.423655 14 H 2.749582 3.747730 2.272032 2.797352 3.504440 15 H 4.357723 5.417841 3.888046 3.818274 4.342458 16 C 3.720163 4.697742 3.822703 2.897410 3.640867 17 H 4.108730 4.971394 4.231013 3.639180 4.425563 18 C 3.720341 4.697684 3.823375 2.144158 2.361366 19 H 4.109212 4.971510 4.232251 2.537167 2.412430 20 C 4.565592 5.518329 4.806619 2.667530 2.707368 21 H 5.435533 6.315681 5.763214 3.320060 3.008136 22 C 4.565521 5.518360 4.806340 3.014421 3.363896 23 H 5.435478 6.315790 5.762836 3.810810 4.015643 6 7 8 9 10 6 C 0.000000 7 H 1.073423 0.000000 8 O 2.293196 3.293365 0.000000 9 O 1.412349 2.060108 2.330059 0.000000 10 C 2.772530 3.423607 3.488751 2.930396 0.000000 11 H 3.818426 4.342471 4.557890 3.931726 1.110131 12 H 2.796541 3.503905 3.339015 2.397854 1.108582 13 C 3.138059 4.010977 2.929988 3.490226 1.540951 14 H 3.328670 4.342930 2.398313 3.341846 2.192092 15 H 4.216853 5.032685 3.931761 4.559456 2.180047 16 C 2.144768 2.361595 3.772252 2.814088 1.507425 17 H 2.537702 2.412921 4.459008 2.927017 2.199401 18 C 2.897278 3.640209 2.813604 3.772650 2.539236 19 H 3.639037 4.424915 2.926860 4.459489 3.510301 20 C 3.014291 3.363021 3.782708 4.193672 2.912387 21 H 3.810452 4.014454 4.487737 5.094743 3.992546 22 C 2.667742 2.706885 4.193524 3.782867 2.512951 23 H 3.320297 3.007681 5.094834 4.487742 3.477542 11 12 13 14 15 11 H 0.000000 12 H 1.769144 0.000000 13 C 2.180053 2.192077 0.000000 14 H 2.903422 2.320832 1.108579 0.000000 15 H 2.284446 2.904074 1.110140 1.769183 0.000000 16 C 2.129616 2.153837 2.539259 3.306067 3.274576 17 H 2.582899 2.471439 3.510349 4.169421 4.214930 18 C 3.275290 3.305369 1.507427 2.153886 2.129550 19 H 4.215588 4.168637 2.199432 2.471311 2.583159 20 C 3.487717 3.845431 2.512794 3.394938 2.990841 21 H 4.503172 4.928955 3.477374 4.301509 3.816582 22 C 2.991705 3.394794 2.912245 3.845842 3.486622 23 H 3.817450 4.301462 3.992376 4.929401 4.501892 16 17 18 19 20 16 C 0.000000 17 H 1.089575 0.000000 18 C 2.709656 3.787983 0.000000 19 H 3.788018 4.857358 1.089580 0.000000 20 C 2.396784 3.390973 1.390691 2.160504 0.000000 21 H 3.382060 4.291610 2.161878 2.508273 1.085347 22 C 1.390671 2.160516 2.396798 3.390989 1.406309 23 H 2.161865 2.508308 3.382088 4.291643 2.165383 21 22 23 21 H 0.000000 22 C 2.165378 0.000000 23 H 2.496530 1.085349 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): 1.8998724 1.0978771 1.0232897 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 383.3672377185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543296079587E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49233 -0.48981 -0.47425 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01457 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15052 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20261 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791308 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871837 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876225 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993080 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823269 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993115 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823239 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425886 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258246 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857470 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857456 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862196 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870170 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080680 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870184 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201478 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857859 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201299 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857869 Mulliken charges: 1 1 C 0.208692 2 H 0.128163 3 H 0.123775 4 C 0.006920 5 H 0.176731 6 C 0.006885 7 H 0.176761 8 O -0.425886 9 O -0.425794 10 C -0.258246 11 H 0.137797 12 H 0.142530 13 C -0.258273 14 H 0.142544 15 H 0.137804 16 C -0.080863 17 H 0.129830 18 C -0.080680 19 H 0.129816 20 C -0.201478 21 H 0.142141 22 C -0.201299 23 H 0.142131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460629 4 C 0.183651 6 C 0.183645 8 O -0.425886 9 O -0.425794 10 C 0.022081 13 C 0.022075 16 C 0.048967 18 C 0.049136 20 C -0.059337 22 C -0.059168 APT charges: 1 1 C 0.208692 2 H 0.128163 3 H 0.123775 4 C 0.006920 5 H 0.176731 6 C 0.006885 7 H 0.176761 8 O -0.425886 9 O -0.425794 10 C -0.258246 11 H 0.137797 12 H 0.142530 13 C -0.258273 14 H 0.142544 15 H 0.137804 16 C -0.080863 17 H 0.129830 18 C -0.080680 19 H 0.129816 20 C -0.201478 21 H 0.142141 22 C -0.201299 23 H 0.142131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460629 4 C 0.183651 6 C 0.183645 8 O -0.425886 9 O -0.425794 10 C 0.022081 13 C 0.022075 16 C 0.048967 18 C 0.049136 20 C -0.059337 22 C -0.059168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0670 Y= 0.0000 Z= 0.2358 Tot= 0.2452 N-N= 3.833672377185D+02 E-N=-6.904682816071D+02 KE=-3.754910447908D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.507 -0.007 83.843 10.164 -0.021 46.276 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009809 0.000000935 -0.000012488 2 1 -0.000000603 -0.000000931 -0.000001269 3 1 0.000002218 0.000004279 -0.000002458 4 6 0.000010789 -0.000000322 0.000025326 5 1 0.000000988 -0.000000568 -0.000002042 6 6 -0.000010416 -0.000007196 0.000008295 7 1 0.000011580 0.000004613 -0.000001717 8 8 0.000014447 -0.000003265 0.000001068 9 8 -0.000003431 0.000016412 0.000007146 10 6 -0.000010878 -0.000008141 -0.000002617 11 1 -0.000003385 0.000000310 -0.000002568 12 1 0.000007074 0.000000313 0.000003328 13 6 0.000001465 0.000005421 0.000005452 14 1 0.000009479 -0.000007525 -0.000004153 15 1 0.000001038 0.000000362 0.000000519 16 6 0.000002536 0.000009891 -0.000021533 17 1 -0.000005515 0.000000782 -0.000002972 18 6 -0.000002089 -0.000011113 -0.000019510 19 1 0.000000666 0.000001055 -0.000002103 20 6 -0.000014345 0.000010490 -0.000000854 21 1 -0.000000050 0.000000526 0.000000500 22 6 -0.000003104 -0.000015316 0.000025289 23 1 0.000001342 -0.000001013 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025326 RMS 0.000008351 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 6 0 2.342518 0.000272 0.379407 2 1 0 3.384579 0.000474 0.032995 3 1 0 2.198373 0.000369 1.467400 4 6 0 0.622193 0.692869 -0.987048 5 1 0 0.332530 1.422615 -1.718932 6 6 0 0.622472 -0.693631 -0.986615 7 1 0 0.332294 -1.424070 -1.717597 8 8 0 1.677648 1.165377 -0.178922 9 8 0 1.678250 -1.165377 -0.178564 10 6 0 -0.721897 -0.769366 1.453622 11 1 0 -1.438348 -1.140341 2.217184 12 1 0 0.269979 -1.159198 1.757457 13 6 0 -0.722729 0.771344 1.452677 14 1 0 0.268423 1.162643 1.756985 15 1 0 -1.440372 1.142467 2.215061 16 6 0 -1.130119 -1.358632 0.128033 17 1 0 -0.954285 -2.429650 0.030734 18 6 0 -1.130435 1.358520 0.126007 19 1 0 -0.955036 2.429475 0.027217 20 6 0 -2.040702 0.708076 -0.681102 21 1 0 -2.629550 1.244204 -1.418682 22 6 0 -2.040551 -0.709621 -0.680020 23 1 0 -2.629368 -1.247006 -1.416710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098132 0.000000 3 H 1.097500 1.861345 0.000000 4 C 2.303564 3.025008 2.998035 0.000000 5 H 3.235141 3.795621 3.956876 1.073354 0.000000 6 C 2.303492 3.024999 2.997881 1.386500 2.258063 7 H 3.235302 3.796095 3.956701 2.258135 2.846685 8 O 1.453014 2.077383 2.082972 1.410785 2.060861 9 O 1.453039 2.077384 2.082952 2.285165 3.298697 10 C 3.337202 4.412933 3.020043 3.146677 3.997711 11 H 4.355843 5.415973 3.884473 4.227717 5.019737 12 H 2.745690 3.744242 2.268795 3.329642 4.330699 13 C 3.337993 4.413583 3.021168 2.786975 3.405412 14 H 2.747853 3.746092 2.271442 2.806342 3.486215 15 H 4.357120 5.417169 3.886368 3.835338 4.324115 16 C 3.737515 4.715793 3.836619 2.919359 3.644990 17 H 4.110354 4.973052 4.231815 3.642978 4.422348 18 C 3.737707 4.715750 3.837301 2.180296 2.355457 19 H 4.110831 4.973162 4.233046 2.555814 2.391784 20 C 4.564897 5.517636 4.804859 2.680457 2.686985 21 H 5.431570 6.310624 5.760680 3.326276 2.982599 22 C 4.564825 5.517668 4.804579 3.025136 3.355187 23 H 5.431518 6.310737 5.760306 3.810561 3.998881 6 7 8 9 10 6 C 0.000000 7 H 1.073349 0.000000 8 O 2.285098 3.298898 0.000000 9 O 1.410730 2.060860 2.330754 0.000000 10 C 2.787081 3.405376 3.488014 2.929431 0.000000 11 H 3.835474 4.324139 4.557092 3.931084 1.110834 12 H 2.805519 3.485691 3.336876 2.394044 1.108198 13 C 3.147358 3.997944 2.929024 3.489490 1.540711 14 H 3.331433 4.332191 2.394506 3.339707 2.192126 15 H 4.228157 5.019488 3.931123 4.558661 2.179702 16 C 2.180881 2.355692 3.787928 2.831658 1.507006 17 H 2.556350 2.392308 4.460408 2.927872 2.198899 18 C 2.919236 3.644346 2.831187 3.788342 2.541134 19 H 3.642825 4.421697 2.927706 4.460886 3.510209 20 C 3.024999 3.354322 3.779873 4.194399 2.911894 21 H 3.810188 3.997693 4.482764 5.089314 3.992960 22 C 2.680662 2.686521 4.194248 3.780034 2.508953 23 H 3.326510 2.982168 5.089410 4.482772 3.479280 11 12 13 14 15 11 H 0.000000 12 H 1.769204 0.000000 13 C 2.179707 2.192111 0.000000 14 H 2.903202 2.321841 1.108196 0.000000 15 H 2.282811 2.903853 1.110844 1.769243 0.000000 16 C 2.123019 2.157562 2.541151 3.311530 3.272222 17 H 2.584028 2.468693 3.510257 4.168875 4.215162 18 C 3.272941 3.310845 1.507002 2.157605 2.122943 19 H 4.215820 4.168089 2.198932 2.468565 2.584299 20 C 3.489920 3.843505 2.508799 3.388651 2.989456 21 H 4.508274 4.926608 3.479119 4.299972 3.824733 22 C 2.990311 3.388505 2.911754 3.843920 3.488831 23 H 3.825584 4.299914 3.992793 4.927062 4.507001 16 17 18 19 20 16 C 0.000000 17 H 1.089709 0.000000 18 C 2.717153 3.793460 0.000000 19 H 3.793491 4.859127 1.089710 0.000000 20 C 2.398988 3.395929 1.379525 2.154902 0.000000 21 H 3.378664 4.290048 2.155569 2.509878 1.085448 22 C 1.379511 2.154912 2.398999 3.395946 1.417697 23 H 2.155560 2.509909 3.378690 4.290085 2.170252 21 22 23 21 H 0.000000 22 C 2.170246 0.000000 23 H 2.491210 1.085449 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): 1.8961207 1.0946759 1.0205594 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 383.2045191356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.037082 0.000023 0.036942 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643551033613E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.29D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779432 0.000000513 0.000470669 2 1 0.000050529 -0.000000962 0.000032103 3 1 0.000032090 0.000004376 0.000025377 4 6 0.009041527 -0.002874665 -0.007058711 5 1 -0.000746390 0.000110719 0.000965273 6 6 0.009011295 0.002860592 -0.007078156 7 1 -0.000734019 -0.000105373 0.000964776 8 8 0.000384545 0.000283675 0.000624827 9 8 0.000368278 -0.000272034 0.000634440 10 6 0.000084080 0.000033063 -0.000514855 11 1 0.000169462 0.000070303 0.000180443 12 1 0.000040288 -0.000033718 -0.000279170 13 6 0.000096853 -0.000036513 -0.000505098 14 1 0.000042973 0.000026047 -0.000286445 15 1 0.000173914 -0.000069434 0.000184212 16 6 -0.010239652 -0.003154096 0.005015228 17 1 -0.000156456 -0.000058279 0.000149186 18 6 -0.010255444 0.003159858 0.005015391 19 1 -0.000149892 0.000060125 0.000149715 20 6 0.000556409 0.002809763 0.001060642 21 1 0.000440570 -0.000171773 -0.000419937 22 6 0.000568202 -0.002812760 0.001091002 23 1 0.000441407 0.000170571 -0.000420911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255444 RMS 0.002912068 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 = 0.000020130 at pt 18 Maximum DWI gradient std dev = 0.028900798 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.25766 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343769 0.000275 0.380123 2 1 0 3.385737 0.000453 0.033605 3 1 0 2.199043 0.000425 1.467951 4 6 0 0.636450 0.687588 -0.997885 5 1 0 0.318260 1.428270 -1.705287 6 6 0 0.636690 -0.688362 -0.997471 7 1 0 0.318174 -1.429682 -1.704030 8 8 0 1.678248 1.165752 -0.178168 9 8 0 1.678827 -1.165736 -0.177789 10 6 0 -0.721860 -0.769325 1.452945 11 1 0 -1.434939 -1.139082 2.221151 12 1 0 0.270938 -1.159615 1.752221 13 6 0 -0.722660 0.771289 1.452003 14 1 0 0.269487 1.162951 1.751628 15 1 0 -1.436835 1.141241 2.219106 16 6 0 -1.146492 -1.363302 0.135571 17 1 0 -0.957994 -2.431662 0.033939 18 6 0 -1.146842 1.363195 0.133547 19 1 0 -0.958676 2.431476 0.030423 20 6 0 -2.039595 0.712707 -0.679177 21 1 0 -2.622121 1.241623 -1.426879 22 6 0 -2.039434 -0.714250 -0.678061 23 1 0 -2.621920 -1.244449 -1.424894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098077 0.000000 3 H 1.097413 1.861610 0.000000 4 C 2.299183 3.015743 2.999039 0.000000 5 H 3.238949 3.804185 3.955442 1.072508 0.000000 6 C 2.299153 3.015766 2.998946 1.375949 2.254447 7 H 3.239059 3.804550 3.955292 2.254500 2.857953 8 O 1.453596 2.078049 2.083008 1.409227 2.061692 9 O 1.453615 2.078035 2.083031 2.279016 3.303522 10 C 3.337860 4.413552 3.020664 3.158190 3.985687 11 H 4.355015 5.415055 3.882218 4.241411 5.008185 12 H 2.743105 3.741841 2.268059 3.332992 4.318999 13 C 3.338619 4.414179 3.021727 2.802880 3.388749 14 H 2.745083 3.743531 2.270490 2.814329 3.467424 15 H 4.356217 5.416181 3.883980 3.854003 4.308550 16 C 3.755139 4.734060 3.850661 2.944444 3.650634 17 H 4.115313 4.978271 4.235365 3.651935 4.421856 18 C 3.755358 4.734061 3.851327 2.217366 2.352035 19 H 4.115722 4.978335 4.236471 2.577400 2.376905 20 C 4.565474 5.518115 4.804534 2.695073 2.669159 21 H 5.428284 6.306178 5.758840 3.333058 2.959424 22 C 4.565388 5.518129 4.804249 3.037728 3.347283 23 H 5.428213 6.306263 5.758467 3.812096 3.983303 6 7 8 9 10 6 C 0.000000 7 H 1.072489 0.000000 8 O 2.279000 3.303685 0.000000 9 O 1.409189 2.061662 2.331489 0.000000 10 C 2.802990 3.388839 3.487918 2.929118 0.000000 11 H 3.854131 4.308701 4.556417 3.930797 1.111460 12 H 2.813656 3.467108 3.333805 2.388959 1.107944 13 C 3.158851 3.985995 2.928724 3.489331 1.540615 14 H 3.334627 4.320380 2.389295 3.336416 2.192184 15 H 4.241853 5.008064 3.930810 4.557916 2.179095 16 C 2.217896 2.352400 3.804432 2.849500 1.506185 17 H 2.577968 2.377626 4.464992 2.932613 2.198341 18 C 2.944329 3.650086 2.849085 3.804843 2.543435 19 H 3.651732 4.421224 2.932395 4.465390 3.510667 20 C 3.037565 3.346525 3.778705 4.196021 2.911836 21 H 3.811703 3.982213 4.478640 5.084659 3.993532 22 C 2.695242 2.668852 4.195886 3.778832 2.506037 23 H 3.333236 2.959119 5.084766 4.478603 3.481082 11 12 13 14 15 11 H 0.000000 12 H 1.769276 0.000000 13 C 2.179094 2.192205 0.000000 14 H 2.902564 2.322566 1.107939 0.000000 15 H 2.280325 2.903173 1.111466 1.769334 0.000000 16 C 2.117338 2.159665 2.543443 3.316411 3.270803 17 H 2.584983 2.465942 3.510725 4.168742 4.215434 18 C 3.271465 3.315838 1.506191 2.159693 2.117290 19 H 4.216041 4.168031 2.198366 2.465784 2.585281 20 C 3.493799 3.841334 2.505928 3.382808 2.991154 21 H 4.515006 4.923659 3.480967 4.297731 3.835126 22 C 2.991877 3.382668 2.911682 3.841664 3.492785 23 H 3.835840 4.297661 3.993361 4.924033 4.513832 16 17 18 19 20 16 C 0.000000 17 H 1.089613 0.000000 18 C 2.726497 3.800859 0.000000 19 H 3.800877 4.863140 1.089617 0.000000 20 C 2.402345 3.400802 1.371371 2.150833 0.000000 21 H 3.377035 4.289095 2.150850 2.511280 1.085425 22 C 1.371354 2.150805 2.402333 3.400821 1.426958 23 H 2.150829 2.511239 3.377040 4.289144 2.173858 21 22 23 21 H 0.000000 22 C 2.173866 0.000000 23 H 2.486073 1.085431 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): 1.8909957 1.0907493 1.0171949 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 382.9645586773 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000116 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887916495924E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366223 0.000001155 0.000794713 2 1 0.000100907 -0.000000522 0.000056543 3 1 0.000062629 0.000000819 0.000048388 4 6 0.014179664 -0.004026081 -0.011222485 5 1 -0.001041220 0.000273102 0.001237308 6 6 0.014162859 0.004019689 -0.011225724 7 1 -0.001038042 -0.000272304 0.001233170 8 8 0.000954611 0.000491551 0.001051273 9 8 0.000943977 -0.000487177 0.001068492 10 6 -0.000130507 0.000012898 -0.000604426 11 1 0.000335169 0.000125908 0.000384301 12 1 0.000075002 -0.000039367 -0.000501410 13 6 -0.000116021 -0.000020415 -0.000605287 14 1 0.000078089 0.000036302 -0.000504425 15 1 0.000339703 -0.000124231 0.000386762 16 6 -0.015950776 -0.005018456 0.008023781 17 1 -0.000411034 -0.000190233 0.000337416 18 6 -0.015975016 0.005026740 0.008023602 19 1 -0.000410681 0.000189735 0.000337047 20 6 0.000600604 0.003795098 0.001494697 21 1 0.000635743 -0.000239294 -0.000659334 22 6 0.000602909 -0.003792768 0.001504131 23 1 0.000635208 0.000237850 -0.000658531 ------------------------------------------------------------------- Cartesian Forces: Max 0.015975016 RMS 0.004545266 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 = 0.000016905 at pt 45 Maximum DWI gradient std dev = 0.018694007 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.51528 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345204 0.000276 0.380938 2 1 0 3.387094 0.000448 0.034324 3 1 0 2.199879 0.000433 1.468590 4 6 0 0.650851 0.683475 -1.009222 5 1 0 0.306036 1.433218 -1.693080 6 6 0 0.651075 -0.684257 -1.008812 7 1 0 0.305990 -1.434606 -1.691849 8 8 0 1.679122 1.166135 -0.177345 9 8 0 1.679694 -1.166117 -0.176954 10 6 0 -0.722131 -0.769328 1.452454 11 1 0 -1.430554 -1.137547 2.226483 12 1 0 0.272084 -1.159973 1.745878 13 6 0 -0.722919 0.771286 1.451512 14 1 0 0.270666 1.163277 1.745257 15 1 0 -1.432408 1.139726 2.224466 16 6 0 -1.162667 -1.368330 0.143662 17 1 0 -0.964126 -2.434447 0.038607 18 6 0 -1.163041 1.368232 0.141638 19 1 0 -0.964808 2.434260 0.035087 20 6 0 -2.039037 0.716449 -0.677667 21 1 0 -2.614944 1.239069 -1.434921 22 6 0 -2.038874 -0.717990 -0.676544 23 1 0 -2.614750 -1.241911 -1.432927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098032 0.000000 3 H 1.097318 1.861880 0.000000 4 C 2.295678 3.007082 3.000931 0.000000 5 H 3.242388 3.811780 3.954197 1.071762 0.000000 6 C 2.295662 3.007117 3.000852 1.367732 2.251882 7 H 3.242488 3.812120 3.954052 2.251928 2.867824 8 O 1.454156 2.078652 2.083063 1.407949 2.062560 9 O 1.454174 2.078636 2.083086 2.274243 3.307887 10 C 3.339010 4.414678 3.021744 3.171051 3.975264 11 H 4.353967 5.413901 3.879361 4.256542 4.998755 12 H 2.739903 3.738888 2.267118 3.336516 4.307229 13 C 3.339756 4.415294 3.022790 2.819603 3.374220 14 H 2.741833 3.740533 2.269496 2.821684 3.449099 15 H 4.355146 5.415005 3.881088 3.873612 4.295986 16 C 3.772869 4.752455 3.864668 2.971177 3.657784 17 H 4.122710 4.986165 4.240804 3.664360 4.423899 18 C 3.773109 4.752481 3.865347 2.254677 2.351298 19 H 4.123114 4.986230 4.241897 2.601188 2.367212 20 C 4.566741 5.519283 4.804946 2.710445 2.654089 21 H 5.425405 6.302167 5.757353 3.339957 2.938786 22 C 4.566652 5.519294 4.804660 3.051130 3.340605 23 H 5.425337 6.302255 5.756985 3.814550 3.969255 6 7 8 9 10 6 C 0.000000 7 H 1.071750 0.000000 8 O 2.274240 3.308031 0.000000 9 O 1.407918 2.062536 2.332252 0.000000 10 C 2.819710 3.374354 3.488306 2.929365 0.000000 11 H 3.873730 4.296179 4.555812 3.930772 1.112011 12 H 2.821038 3.448846 3.330063 2.382999 1.107775 13 C 3.171696 3.975592 2.928973 3.489697 1.540615 14 H 3.338111 4.308589 2.383308 3.332616 2.192338 15 H 4.256983 4.998674 3.930778 4.557292 2.178299 16 C 2.255174 2.351690 3.821299 2.867525 1.505261 17 H 2.601754 2.367985 4.471866 2.940223 2.197759 18 C 2.971070 3.657270 2.867138 3.821723 2.545939 19 H 3.664144 4.423275 2.940006 4.472256 3.511524 20 C 3.050956 3.339873 3.778525 4.198062 2.911905 21 H 3.814135 3.968174 4.475022 5.080483 3.994162 22 C 2.710602 2.653821 4.197930 3.778644 2.503813 23 H 3.340130 2.938519 5.080602 4.474982 3.482925 11 12 13 14 15 11 H 0.000000 12 H 1.769311 0.000000 13 C 2.178296 2.192361 0.000000 14 H 2.901641 2.323251 1.107771 0.000000 15 H 2.277275 2.902233 1.112017 1.769366 0.000000 16 C 2.112621 2.160791 2.545939 3.320931 3.269992 17 H 2.585789 2.463183 3.511581 4.169051 4.215683 18 C 3.270638 3.320390 1.505264 2.160814 2.112569 19 H 4.216272 4.168360 2.197784 2.463022 2.586088 20 C 3.498806 3.838725 2.503712 3.377121 2.994919 21 H 4.522937 4.920143 3.482825 4.294883 3.846995 22 C 2.995604 3.376981 2.911752 3.839044 3.497823 23 H 3.847661 4.294802 3.993993 4.920510 4.521798 16 17 18 19 20 16 C 0.000000 17 H 1.089523 0.000000 18 C 2.736563 3.809271 0.000000 19 H 3.809282 4.868708 1.089525 0.000000 20 C 2.406015 3.405382 1.365083 2.147758 0.000000 21 H 3.376323 4.288496 2.147148 2.512440 1.085464 22 C 1.365071 2.147731 2.405998 3.405395 1.434439 23 H 2.147129 2.512392 3.376324 4.288544 2.176474 21 22 23 21 H 0.000000 22 C 2.176481 0.000000 23 H 2.480981 1.085469 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): 1.8851068 1.0863526 1.0134849 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 382.6748794921 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120579709639E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001792173 0.000000881 0.001008195 2 1 0.000140189 -0.000000434 0.000075307 3 1 0.000093007 0.000000754 0.000064404 4 6 0.016644882 -0.003585156 -0.013488744 5 1 -0.000994968 0.000301105 0.001203487 6 6 0.016627819 0.003577001 -0.013491185 7 1 -0.000991280 -0.000299067 0.001200654 8 8 0.001596636 0.000577358 0.001311134 9 8 0.001586888 -0.000575389 0.001329568 10 6 -0.000548415 -0.000047258 -0.000438474 11 1 0.000488663 0.000168299 0.000581926 12 1 0.000109502 -0.000030359 -0.000686767 13 6 -0.000534278 0.000040700 -0.000438832 14 1 0.000112746 0.000027237 -0.000689356 15 1 0.000492648 -0.000166436 0.000584808 16 6 -0.018416928 -0.006089313 0.009773810 17 1 -0.000744757 -0.000311870 0.000542245 18 6 -0.018443007 0.006100700 0.009773629 19 1 -0.000744846 0.000312055 0.000541808 20 6 0.000169825 0.003602005 0.001364064 21 1 0.000695708 -0.000260364 -0.000747274 22 6 0.000172891 -0.003601223 0.001372210 23 1 0.000694903 0.000258775 -0.000746618 ------------------------------------------------------------------- Cartesian Forces: Max 0.018443007 RMS 0.005307049 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 = 0.000011145 at pt 45 Maximum DWI gradient std dev = 0.010331307 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.77292 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346827 0.000277 0.381828 2 1 0 3.388675 0.000444 0.035162 3 1 0 2.200924 0.000440 1.469305 4 6 0 0.665322 0.680439 -1.020939 5 1 0 0.296421 1.437370 -1.682898 6 6 0 0.665532 -0.681227 -1.020530 7 1 0 0.296411 -1.438737 -1.681690 8 8 0 1.680318 1.166508 -0.176480 9 8 0 1.680883 -1.166490 -0.176077 10 6 0 -0.722766 -0.769384 1.452202 11 1 0 -1.425141 -1.135832 2.233201 12 1 0 0.273424 -1.160181 1.738399 13 6 0 -0.723542 0.771337 1.451259 14 1 0 0.272039 1.163454 1.737755 15 1 0 -1.426957 1.138031 2.231214 16 6 0 -1.178637 -1.373565 0.152148 17 1 0 -0.973147 -2.438044 0.044890 18 6 0 -1.179032 1.373478 0.150124 19 1 0 -0.973832 2.437861 0.041365 20 6 0 -2.038978 0.719402 -0.676528 21 1 0 -2.608183 1.236629 -1.442622 22 6 0 -2.038812 -0.720942 -0.675399 23 1 0 -2.607998 -1.239487 -1.440622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098009 0.000000 3 H 1.097220 1.862127 0.000000 4 C 2.292997 2.999065 3.003629 0.000000 5 H 3.245382 3.818183 3.953263 1.071085 0.000000 6 C 2.292992 2.999111 3.003561 1.361666 2.250206 7 H 3.245470 3.818497 3.953121 2.250243 2.876107 8 O 1.454661 2.079178 2.083111 1.406979 2.063452 9 O 1.454677 2.079160 2.083134 2.270749 3.311696 10 C 3.340730 4.416399 3.023389 3.185152 3.967034 11 H 4.352708 5.412515 3.875951 4.272973 4.992092 12 H 2.736047 3.735352 2.265990 3.339972 4.295705 13 C 3.341464 4.417005 3.024419 2.837070 3.362569 14 H 2.737931 3.736955 2.268317 2.828138 3.431689 15 H 4.353868 5.413599 3.877646 3.894036 4.287180 16 C 3.790659 4.770945 3.878688 2.999208 3.666681 17 H 4.132937 4.997180 4.248516 3.680422 4.428983 18 C 3.790917 4.770994 3.879378 2.292015 2.353936 19 H 4.133341 4.997250 4.249601 2.627517 2.363812 20 C 4.568649 5.521125 4.806067 2.726422 2.642413 21 H 5.423036 6.298754 5.756300 3.347088 2.921430 22 C 4.568558 5.521133 4.805779 3.065226 3.335668 23 H 5.422973 6.298845 5.755938 3.817967 3.957260 6 7 8 9 10 6 C 0.000000 7 H 1.071076 0.000000 8 O 2.270756 3.311821 0.000000 9 O 1.406954 2.063432 2.332998 0.000000 10 C 2.837172 3.362742 3.489283 2.930275 0.000000 11 H 3.894143 4.287408 4.555349 3.931024 1.112464 12 H 2.827515 3.431492 3.325597 2.376174 1.107712 13 C 3.185783 3.967380 2.929887 3.490653 1.540722 14 H 3.341530 4.297045 2.376458 3.328097 2.192497 15 H 4.273413 4.992049 3.931025 4.556813 2.177380 16 C 2.292480 2.354353 3.838436 2.885735 1.504324 17 H 2.628078 2.364630 4.481370 2.951195 2.197189 18 C 2.999110 3.666201 2.885375 3.838875 2.548616 19 H 3.680197 4.428369 2.950984 4.481756 3.512821 20 C 3.065041 3.334960 3.779301 4.200525 2.912111 21 H 3.817531 3.956185 4.472054 5.076929 3.994858 22 C 2.726568 2.642181 4.200395 3.779414 2.502201 23 H 3.347257 2.921199 5.077058 4.472013 3.484756 11 12 13 14 15 11 H 0.000000 12 H 1.769334 0.000000 13 C 2.177376 2.192522 0.000000 14 H 2.900449 2.323636 1.107708 0.000000 15 H 2.273865 2.901024 1.112469 1.769389 0.000000 16 C 2.109043 2.161066 2.548609 3.324918 3.269908 17 H 2.586263 2.460659 3.512876 4.169780 4.215954 18 C 3.270538 3.324406 1.504327 2.161086 2.108990 19 H 4.216528 4.169110 2.197214 2.460497 2.586565 20 C 3.505027 3.835611 2.502109 3.371461 3.000798 21 H 4.532090 4.916020 3.484669 4.291367 3.860323 22 C 3.001446 3.371318 2.911959 3.835922 3.504076 23 H 3.860942 4.291276 3.994692 4.916382 4.530986 16 17 18 19 20 16 C 0.000000 17 H 1.089424 0.000000 18 C 2.747044 3.818528 0.000000 19 H 3.818532 4.875906 1.089425 0.000000 20 C 2.409855 3.409678 1.360395 2.145463 0.000000 21 H 3.376390 4.288269 2.144304 2.513221 1.085549 22 C 1.360387 2.145436 2.409835 3.409688 1.440344 23 H 2.144287 2.513169 3.376388 4.288318 2.178272 21 22 23 21 H 0.000000 22 C 2.178279 0.000000 23 H 2.476117 1.085554 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): 1.8785583 1.0814951 1.0094569 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 382.3371564234 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155384056580E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002087409 0.000000695 0.001129885 2 1 0.000170952 -0.000000386 0.000092839 3 1 0.000116994 0.000000673 0.000074754 4 6 0.017437532 -0.002744227 -0.014421895 5 1 -0.000773733 0.000269634 0.001001479 6 6 0.017422647 0.002736622 -0.014422647 7 1 -0.000770371 -0.000267867 0.000998734 8 8 0.002181627 0.000568824 0.001396842 9 8 0.002172268 -0.000568666 0.001415893 10 6 -0.001011936 -0.000109082 -0.000143292 11 1 0.000615408 0.000186849 0.000738374 12 1 0.000130427 -0.000011772 -0.000826918 13 6 -0.000998504 0.000103634 -0.000142993 14 1 0.000133623 0.000008654 -0.000829183 15 1 0.000619093 -0.000184745 0.000741326 16 6 -0.019073329 -0.006435587 0.010516566 17 1 -0.001074338 -0.000409850 0.000727923 18 6 -0.019099268 0.006448246 0.010516435 19 1 -0.001074924 0.000410358 0.000727459 20 6 -0.000282933 0.002986106 0.001091144 21 1 0.000675958 -0.000253471 -0.000740187 22 6 -0.000279713 -0.002986538 0.001097105 23 1 0.000675111 0.000251898 -0.000739643 ------------------------------------------------------------------- Cartesian Forces: Max 0.019099268 RMS 0.005551027 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 = 0.000006721 at pt 34 Maximum DWI gradient std dev = 0.007208706 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.03057 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348631 0.000277 0.382780 2 1 0 3.390491 0.000440 0.036160 3 1 0 2.202150 0.000446 1.470080 4 6 0 0.679781 0.678236 -1.032887 5 1 0 0.289618 1.440739 -1.675005 6 6 0 0.679980 -0.679030 -1.032479 7 1 0 0.289641 -1.442087 -1.673820 8 8 0 1.681827 1.166846 -0.175622 9 8 0 1.682387 -1.166828 -0.175207 10 6 0 -0.723768 -0.769484 1.452212 11 1 0 -1.418744 -1.134085 2.241144 12 1 0 0.274905 -1.160199 1.729855 13 6 0 -0.724533 0.771432 1.451270 14 1 0 0.273553 1.163442 1.729190 15 1 0 -1.420526 1.136306 2.239187 16 6 0 -1.194424 -1.378813 0.160855 17 1 0 -0.985103 -2.442362 0.052764 18 6 0 -1.194840 1.378735 0.158831 19 1 0 -0.985795 2.442185 0.049234 20 6 0 -2.039291 0.721708 -0.675670 21 1 0 -2.601932 1.234346 -1.449825 22 6 0 -2.039122 -0.723249 -0.674536 23 1 0 -2.601755 -1.237220 -1.447820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098007 0.000000 3 H 1.097123 1.862333 0.000000 4 C 2.291026 2.991692 3.006968 0.000000 5 H 3.247913 3.823344 3.952693 1.070492 0.000000 6 C 2.291029 2.991746 3.006908 1.357266 2.249142 7 H 3.247992 3.823635 3.952556 2.249172 2.882826 8 O 1.455102 2.079636 2.083161 1.406322 2.064319 9 O 1.455117 2.079618 2.083184 2.268280 3.314907 10 C 3.343030 4.418723 3.025576 3.200243 3.961252 11 H 4.351253 5.410901 3.872024 4.290406 4.988430 12 H 2.731603 3.731295 2.264697 3.343128 4.284643 13 C 3.343754 4.419320 3.026590 2.855139 3.354113 14 H 2.733444 3.732858 2.266977 2.833639 3.415508 15 H 4.352396 5.411969 3.873691 3.915045 4.282309 16 C 3.808461 4.789502 3.892703 3.028054 3.677313 17 H 4.145983 5.011325 4.258483 3.699811 4.437180 18 C 3.808738 4.789573 3.893405 2.329183 2.360173 19 H 4.146391 5.011404 4.259564 2.656435 2.366976 20 C 4.571065 5.523537 4.807732 2.742780 2.634291 21 H 5.421203 6.296016 5.755655 3.354510 2.907639 22 C 4.570972 5.523542 4.807443 3.079774 3.332689 23 H 5.421145 6.296110 5.755298 3.822252 3.947545 6 7 8 9 10 6 C 0.000000 7 H 1.070485 0.000000 8 O 2.268295 3.315013 0.000000 9 O 1.406301 2.064303 2.333674 0.000000 10 C 2.855238 3.354321 3.490860 2.931887 0.000000 11 H 3.915140 4.282568 4.555061 3.931519 1.112807 12 H 2.833037 3.415359 3.320453 2.368609 1.107742 13 C 3.200861 3.961616 2.931502 3.492212 1.540916 14 H 3.344653 4.285967 2.368872 3.322905 2.192616 15 H 4.290847 4.988427 3.931517 4.556511 2.176427 16 C 2.329621 2.360611 3.855699 2.904121 1.503463 17 H 2.656989 2.367829 4.493446 2.965545 2.196650 18 C 3.027965 3.676865 2.903786 3.856153 2.551390 19 H 3.699580 4.436578 2.965343 4.493834 3.514515 20 C 3.079580 3.332002 3.780862 4.203322 2.912410 21 H 3.821797 3.946475 4.469759 5.074020 3.995580 22 C 2.742917 2.634091 4.203194 3.780968 2.501070 23 H 3.354678 2.907441 5.074160 4.469717 3.486517 11 12 13 14 15 11 H 0.000000 12 H 1.769335 0.000000 13 C 2.176424 2.192643 0.000000 14 H 2.899068 2.323641 1.107740 0.000000 15 H 2.270392 2.899628 1.112812 1.769389 0.000000 16 C 2.106611 2.160667 2.551376 3.328316 3.270536 17 H 2.586240 2.458495 3.514567 4.170903 4.216266 18 C 3.271150 3.327830 1.503465 2.160684 2.106558 19 H 4.216825 4.170254 2.196674 2.458331 2.586542 20 C 3.512385 3.831922 2.500987 3.365668 3.008513 21 H 4.542318 4.911253 3.486441 4.287141 3.874809 22 C 3.009127 3.365523 2.912262 3.832227 3.511465 23 H 3.875384 4.287041 3.995418 4.911615 4.541249 16 17 18 19 20 16 C 0.000000 17 H 1.089328 0.000000 18 C 2.757549 3.828318 0.000000 19 H 3.828316 4.884548 1.089328 0.000000 20 C 2.413662 3.413688 1.356898 2.143683 0.000000 21 H 3.376977 4.288367 2.142086 2.513554 1.085671 22 C 1.356893 2.143658 2.413639 3.413695 1.444958 23 H 2.142070 2.513500 3.376975 4.288416 2.179445 21 22 23 21 H 0.000000 22 C 2.179452 0.000000 23 H 2.471567 1.085674 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): 1.8715597 1.0762400 1.0051824 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 381.9601787910 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190743530251E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277919 0.000000545 0.001180585 2 1 0.000194341 -0.000000364 0.000109978 3 1 0.000132214 0.000000621 0.000079873 4 6 0.017268148 -0.001954421 -0.014474154 5 1 -0.000491039 0.000215730 0.000733615 6 6 0.017256100 0.001947762 -0.014473859 7 1 -0.000488026 -0.000214273 0.000731026 8 8 0.002654785 0.000488111 0.001331207 9 8 0.002645442 -0.000489191 0.001350324 10 6 -0.001440139 -0.000154336 0.000187004 11 1 0.000708072 0.000181644 0.000840640 12 1 0.000137331 0.000010988 -0.000921900 13 6 -0.001427491 0.000150071 0.000187898 14 1 0.000140457 -0.000014053 -0.000923922 15 1 0.000711494 -0.000179364 0.000843580 16 6 -0.018761414 -0.006266897 0.010582631 17 1 -0.001357688 -0.000474708 0.000878043 18 6 -0.018785894 0.006279535 0.010582722 19 1 -0.001358657 0.000475470 0.000877585 20 6 -0.000622258 0.002322555 0.000826082 21 1 0.000613031 -0.000231160 -0.000679674 22 6 -0.000618990 -0.002323959 0.000830002 23 1 0.000612262 0.000229695 -0.000679284 ------------------------------------------------------------------- Cartesian Forces: Max 0.018785894 RMS 0.005497619 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005233184 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28823 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350606 0.000278 0.383777 2 1 0 3.392550 0.000437 0.037352 3 1 0 2.203513 0.000452 1.470900 4 6 0 0.694180 0.676646 -1.044927 5 1 0 0.285628 1.443381 -1.669481 6 6 0 0.694370 -0.677446 -1.044520 7 1 0 0.285681 -1.444714 -1.668318 8 8 0 1.683637 1.167125 -0.174823 9 8 0 1.684190 -1.167108 -0.174396 10 6 0 -0.725132 -0.769612 1.452493 11 1 0 -1.411465 -1.132452 2.250082 12 1 0 0.276458 -1.160003 1.720351 13 6 0 -0.725886 0.771557 1.451552 14 1 0 0.275138 1.163216 1.719667 15 1 0 -1.413214 1.134698 2.248154 16 6 0 -1.210056 -1.383914 0.169658 17 1 0 -0.999892 -2.447266 0.062148 18 6 0 -1.210492 1.383847 0.167634 19 1 0 -1.000596 2.447097 0.058614 20 6 0 -2.039870 0.723503 -0.675021 21 1 0 -2.596266 1.232254 -1.456423 22 6 0 -2.039698 -0.725046 -0.673885 23 1 0 -2.596095 -1.235142 -1.454414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098025 0.000000 3 H 1.097029 1.862490 0.000000 4 C 2.289633 2.984927 3.010766 0.000000 5 H 3.250007 3.827314 3.952508 1.069983 0.000000 6 C 2.289642 2.984987 3.010713 1.354093 2.248456 7 H 3.250079 3.827585 3.952376 2.248479 2.888096 8 O 1.455478 2.080040 2.083219 1.405943 2.065126 9 O 1.455492 2.080022 2.083241 2.266578 3.317516 10 C 3.345900 4.421641 3.028250 3.216088 3.957992 11 H 4.349638 5.409082 3.867643 4.308557 4.987786 12 H 2.726678 3.726813 2.263277 3.345824 4.274185 13 C 3.346614 4.422229 3.029251 2.873675 3.348934 14 H 2.728479 3.728338 2.265510 2.838191 3.400724 15 H 4.350765 5.410136 3.869284 3.936408 4.281264 16 C 3.826244 4.808109 3.906680 3.057326 3.689594 17 H 4.161701 5.028461 4.270563 3.722140 4.448397 18 C 3.826539 4.808201 3.907392 2.366055 2.370003 19 H 4.162116 5.028552 4.271644 2.687855 2.376580 20 C 4.573881 5.526435 4.809790 2.759358 2.629660 21 H 5.419931 6.294018 5.755384 3.362301 2.897462 22 C 4.573786 5.526437 4.809500 3.094593 3.331731 23 H 5.419877 6.294116 5.755032 3.827340 3.940187 6 7 8 9 10 6 C 0.000000 7 H 1.069977 0.000000 8 O 2.266597 3.317606 0.000000 9 O 1.405926 2.065114 2.334234 0.000000 10 C 2.873770 3.349175 3.493033 2.934213 0.000000 11 H 3.936492 4.281550 4.554983 3.932223 1.113038 12 H 2.837608 3.400621 3.314719 2.360472 1.107851 13 C 3.216693 3.958374 2.933832 3.494368 1.541170 14 H 3.347315 4.275495 2.360715 3.317125 2.192657 15 H 4.309000 4.987822 3.932221 4.556422 2.175530 16 C 2.366466 2.370461 3.872973 2.922677 1.502725 17 H 2.688401 2.377462 4.507916 2.983129 2.196150 18 C 3.057245 3.689175 2.922367 3.873441 2.554178 19 H 3.721906 4.447809 2.982939 4.508310 3.516533 20 C 3.094391 3.331065 3.783054 4.206383 2.912773 21 H 3.826867 3.939122 4.468144 5.071769 3.996300 22 C 2.759486 2.629489 4.206257 3.783154 2.500311 23 H 3.362470 2.897294 5.071918 4.468100 3.488171 11 12 13 14 15 11 H 0.000000 12 H 1.769310 0.000000 13 C 2.175527 2.192686 0.000000 14 H 2.897596 2.323219 1.107850 0.000000 15 H 2.267151 2.898141 1.113043 1.769363 0.000000 16 C 2.105222 2.159747 2.554159 3.331095 3.271823 17 H 2.585571 2.456777 3.516582 4.172367 4.216624 18 C 3.272421 3.330634 1.502726 2.159764 2.105169 19 H 4.217169 4.171739 2.196173 2.456612 2.585872 20 C 3.520751 3.827634 2.500235 3.359633 3.017736 21 H 4.553435 4.905847 3.488106 4.282204 3.890119 22 C 3.018317 3.359484 2.912629 3.827935 3.519864 23 H 3.890653 4.282096 3.996144 4.906210 4.552402 16 17 18 19 20 16 C 0.000000 17 H 1.089240 0.000000 18 C 2.767761 3.838346 0.000000 19 H 3.838340 4.894364 1.089240 0.000000 20 C 2.417288 3.417418 1.354248 2.142216 0.000000 21 H 3.377878 4.288745 2.140306 2.513433 1.085815 22 C 1.354244 2.142191 2.417264 3.417423 1.448550 23 H 2.140292 2.513378 3.377875 4.288795 2.180168 21 22 23 21 H 0.000000 22 C 2.180174 0.000000 23 H 2.467398 1.085819 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): 1.8643063 1.0706491 1.0007217 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 381.5528169907 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225293587711E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002387337 0.000000420 0.001179053 2 1 0.000211349 -0.000000355 0.000126511 3 1 0.000137937 0.000000579 0.000080477 4 6 0.016571245 -0.001346338 -0.013964763 5 1 -0.000213867 0.000160133 0.000462115 6 6 0.016562187 0.001340780 -0.013964000 7 1 -0.000211219 -0.000158997 0.000459732 8 8 0.003007792 0.000362723 0.001148846 9 8 0.002998283 -0.000364578 0.001167652 10 6 -0.001795967 -0.000177390 0.000495890 11 1 0.000764982 0.000158620 0.000890048 12 1 0.000131300 0.000033537 -0.000975360 13 6 -0.001784072 0.000174258 0.000497218 14 1 0.000134312 -0.000036494 -0.000977194 15 1 0.000768179 -0.000156237 0.000892884 16 6 -0.017943545 -0.005779108 0.010238251 17 1 -0.001574715 -0.000505985 0.000987121 18 6 -0.017965838 0.005790906 0.010238683 19 1 -0.001575961 0.000506931 0.000986696 20 6 -0.000835930 0.001750341 0.000608034 21 1 0.000529756 -0.000201376 -0.000594120 22 6 -0.000832672 -0.001752444 0.000610132 23 1 0.000529126 0.000200075 -0.000593907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017965838 RMS 0.005276892 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939204 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54592 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352746 0.000278 0.384805 2 1 0 3.394856 0.000433 0.038771 3 1 0 2.204954 0.000458 1.471743 4 6 0 0.708496 0.675495 -1.056938 5 1 0 0.284296 1.445387 -1.666257 6 6 0 0.708679 -0.676299 -1.056530 7 1 0 0.284377 -1.446708 -1.665116 8 8 0 1.685732 1.167327 -0.174136 9 8 0 1.686280 -1.167311 -0.173697 10 6 0 -0.726842 -0.769757 1.453038 11 1 0 -1.403443 -1.131053 2.259767 12 1 0 0.278000 -1.159592 1.710023 13 6 0 -0.727587 0.771699 1.452098 14 1 0 0.276712 1.162776 1.709320 15 1 0 -1.405161 1.133324 2.257870 16 6 0 -1.225557 -1.388752 0.178478 17 1 0 -1.017304 -2.452600 0.072924 18 6 0 -1.226012 1.388695 0.176454 19 1 0 -1.018022 2.452442 0.069386 20 6 0 -2.040639 0.724902 -0.674532 21 1 0 -2.591236 1.230375 -1.462359 22 6 0 -2.040465 -0.726447 -0.673395 23 1 0 -2.591070 -1.233276 -1.460349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098058 0.000000 3 H 1.096940 1.862599 0.000000 4 C 2.288689 2.978727 3.014845 0.000000 5 H 3.251719 3.830221 3.952694 1.069556 0.000000 6 C 2.288702 2.978791 3.014798 1.351794 2.247982 7 H 3.251784 3.830474 3.952568 2.248000 2.892096 8 O 1.455790 2.080403 2.083289 1.405784 2.065857 9 O 1.455805 2.080385 2.083310 2.265416 3.319561 10 C 3.349320 4.425126 3.031338 3.232481 3.957179 11 H 4.347913 5.407102 3.862878 4.327174 4.990007 12 H 2.721410 3.722033 2.261779 3.347976 4.264413 13 C 3.350024 4.425707 3.032325 2.892552 3.346924 14 H 2.723171 3.723520 2.263967 2.841842 3.387395 15 H 4.349027 5.408142 3.864494 3.957917 4.283739 16 C 3.843986 4.826755 3.920567 3.086735 3.703383 17 H 4.179847 5.048336 4.284523 3.746993 4.462423 18 C 3.844297 4.826867 3.921289 2.402548 2.383239 19 H 4.180272 5.048443 4.285605 2.721583 2.392205 20 C 4.577019 5.529761 4.812108 2.776044 2.628296 21 H 5.419235 6.292809 5.755440 3.370533 2.890759 22 C 4.576922 5.529760 4.811818 3.109555 3.332739 23 H 5.419185 6.292909 5.755094 3.833182 3.935145 6 7 8 9 10 6 C 0.000000 7 H 1.069551 0.000000 8 O 2.265438 3.319638 0.000000 9 O 1.405770 2.065847 2.334639 0.000000 10 C 2.892644 3.347195 3.495784 2.937256 0.000000 11 H 3.957991 4.284049 4.555155 3.933121 1.113164 12 H 2.841280 3.387335 3.308522 2.351959 1.108026 13 C 3.233076 3.957578 2.936880 3.497102 1.541457 14 H 3.349436 4.265710 2.352183 3.310882 2.192597 15 H 4.327621 4.990082 3.933119 4.556582 2.174761 16 C 2.402937 2.383715 3.890177 2.941403 1.502124 17 H 2.722119 2.393110 4.524524 3.003690 2.195688 18 C 3.086662 3.702994 2.941117 3.890658 2.556903 19 H 3.746759 4.461850 3.003516 4.524925 3.518784 20 C 3.109347 3.332093 3.785760 4.209659 2.913181 21 H 3.832694 3.934086 4.467208 5.070176 3.997003 22 C 2.776166 2.628150 4.209535 3.785853 2.499839 23 H 3.370703 2.890619 5.070333 4.467163 3.489702 11 12 13 14 15 11 H 0.000000 12 H 1.769261 0.000000 13 C 2.174759 2.192628 0.000000 14 H 2.896128 2.322368 1.108025 0.000000 15 H 2.264378 2.896659 1.113170 1.769313 0.000000 16 C 2.104713 2.158432 2.556880 3.333254 3.273682 17 H 2.584158 2.455560 3.518830 4.174112 4.217021 18 C 3.274264 3.332815 1.502125 2.158448 2.104661 19 H 4.217553 4.173506 2.195710 2.455394 2.584455 20 C 3.529972 3.822762 2.499771 3.353297 3.028139 21 H 4.565241 4.899844 3.489647 4.276593 3.905931 22 C 3.028687 3.353144 2.913042 3.823062 3.529118 23 H 3.906427 4.276476 3.996854 4.900208 4.564244 16 17 18 19 20 16 C 0.000000 17 H 1.089166 0.000000 18 C 2.777448 3.848353 0.000000 19 H 3.848343 4.905043 1.089165 0.000000 20 C 2.420644 3.420880 1.352189 2.140923 0.000000 21 H 3.378943 4.289366 2.138834 2.512905 1.085970 22 C 1.352187 2.140900 2.420620 3.420884 1.451350 23 H 2.138820 2.512850 3.378941 4.289415 2.180583 21 22 23 21 H 0.000000 22 C 2.180589 0.000000 23 H 2.463652 1.085973 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): 1.8569618 1.0647770 0.9961206 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 381.1229163843 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258288357577E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002434770 0.000000308 0.001140208 2 1 0.000223002 -0.000000345 0.000142017 3 1 0.000134725 0.000000535 0.000077519 4 6 0.015600911 -0.000915522 -0.013117649 5 1 0.000024771 0.000112325 0.000221051 6 6 0.015594594 0.000911016 -0.013116837 7 1 0.000027087 -0.000111474 0.000218900 8 8 0.003257141 0.000220729 0.000887854 9 8 0.003247410 -0.000222967 0.000906088 10 6 -0.002068720 -0.000179930 0.000755652 11 1 0.000788499 0.000125980 0.000895186 12 1 0.000114508 0.000052886 -0.000992687 13 6 -0.002057492 0.000177812 0.000757232 14 1 0.000117371 -0.000055694 -0.000994373 15 1 0.000791495 -0.000123567 0.000897845 16 6 -0.016873087 -0.005125979 0.009671084 17 1 -0.001720214 -0.000507254 0.001056041 18 6 -0.016892877 0.005136517 0.009671894 19 1 -0.001721638 0.000508309 0.001055669 20 6 -0.000953182 0.001298307 0.000435251 21 1 0.000440679 -0.000169120 -0.000501878 22 6 -0.000949975 -0.001300882 0.000435780 23 1 0.000440223 0.000168011 -0.000501847 ------------------------------------------------------------------- Cartesian Forces: Max 0.016892877 RMS 0.004966971 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090303 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80361 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355044 0.000278 0.385849 2 1 0 3.397410 0.000429 0.040446 3 1 0 2.206407 0.000464 1.472588 4 6 0 0.722719 0.674652 -1.068822 5 1 0 0.285373 1.446864 -1.665154 6 6 0 0.722897 -0.675460 -1.068413 7 1 0 0.285479 -1.448176 -1.664034 8 8 0 1.688107 1.167442 -0.173607 9 8 0 1.688648 -1.167428 -0.173155 10 6 0 -0.728883 -0.769903 1.453832 11 1 0 -1.394841 -1.129958 2.269965 12 1 0 0.279444 -1.158981 1.699023 13 6 0 -0.729617 0.771844 1.452894 14 1 0 0.278187 1.162135 1.698303 15 1 0 -1.396528 1.132257 2.268097 16 6 0 -1.240948 -1.393250 0.187272 17 1 0 -1.037058 -2.458197 0.084948 18 6 0 -1.241421 1.393202 0.185249 19 1 0 -1.037792 2.458051 0.081406 20 6 0 -2.041549 0.725995 -0.674172 21 1 0 -2.586860 1.228722 -1.467627 22 6 0 -2.041371 -0.727543 -0.673035 23 1 0 -2.586698 -1.231634 -1.465617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098103 0.000000 3 H 1.096856 1.862664 0.000000 4 C 2.288085 2.973050 3.019044 0.000000 5 H 3.253116 3.832234 3.953210 1.069203 0.000000 6 C 2.288101 2.973116 3.019000 1.350113 2.247619 7 H 3.253174 3.832470 3.953090 2.247633 2.895040 8 O 1.456045 2.080734 2.083370 1.405783 2.066507 9 O 1.456059 2.080717 2.083391 2.264619 3.321109 10 C 3.353263 4.429149 3.034756 3.249257 3.958642 11 H 4.346144 5.405016 3.857804 4.346053 4.994827 12 H 2.715958 3.717099 2.260260 3.349578 4.255368 13 C 3.353958 4.429723 3.035729 2.911662 3.347847 14 H 2.717679 3.718548 2.262401 2.844684 3.375494 15 H 4.347243 5.406043 3.859395 3.979401 4.289316 16 C 3.861673 4.845438 3.934303 3.116084 3.718520 17 H 4.200119 5.070634 4.300073 3.773956 4.478972 18 C 3.862000 4.845569 3.935033 2.438617 2.399577 19 H 4.200556 5.070760 4.301157 2.757342 2.413241 20 C 4.580430 5.533480 4.814572 2.792769 2.629879 21 H 5.419121 6.292414 5.755771 3.379253 2.887270 22 C 4.580331 5.533475 4.814282 3.124579 3.335579 23 H 5.419073 6.292516 5.755430 3.839742 3.932298 6 7 8 9 10 6 C 0.000000 7 H 1.069199 0.000000 8 O 2.264641 3.321173 0.000000 9 O 1.405772 2.066500 2.334870 0.000000 10 C 2.911753 3.348145 3.499101 2.941015 0.000000 11 H 3.979466 4.289649 4.555619 3.934227 1.113199 12 H 2.844142 3.375474 3.302018 2.343284 1.108252 13 C 3.249842 3.959059 2.940645 3.500402 1.541747 14 H 3.351006 4.256652 2.343491 3.304333 2.192425 15 H 4.346505 4.994941 3.934225 4.557036 2.174164 16 C 2.438987 2.400069 3.907268 2.960310 1.501649 17 H 2.757867 2.414164 4.542977 3.026908 2.195257 18 C 3.116020 3.718158 2.960048 3.907760 2.559497 19 H 3.773725 4.478416 3.026753 4.543388 3.521174 20 C 3.124366 3.334952 3.788901 4.213127 2.913625 21 H 3.839241 3.931245 4.466944 5.069237 3.997688 22 C 2.792887 2.629757 4.213005 3.788987 2.499597 23 H 3.379426 2.887155 5.069400 4.466896 3.491111 11 12 13 14 15 11 H 0.000000 12 H 1.769193 0.000000 13 C 2.174162 2.192457 0.000000 14 H 2.894739 2.321117 1.108252 0.000000 15 H 2.262217 2.895255 1.113204 1.769245 0.000000 16 C 2.104903 2.156818 2.559471 3.334814 3.276008 17 H 2.581962 2.454868 3.521216 4.176074 4.217431 18 C 3.276571 3.334394 1.501650 2.156834 2.104853 19 H 4.217948 4.175490 2.195278 2.454701 2.582255 20 C 3.539879 3.817355 2.499536 3.346645 3.039416 21 H 4.577541 4.893312 3.491065 4.270368 3.921968 22 C 3.039932 3.346488 2.913492 3.817653 3.539059 23 H 3.922427 4.270245 3.997547 4.893678 4.576583 16 17 18 19 20 16 C 0.000000 17 H 1.089107 0.000000 18 C 2.786454 3.858122 0.000000 19 H 3.858109 4.916250 1.089105 0.000000 20 C 2.423685 3.424084 1.350546 2.139730 0.000000 21 H 3.380075 4.290192 2.137583 2.512044 1.086126 22 C 1.350545 2.139707 2.423661 3.424085 1.453539 23 H 2.137570 2.511990 3.380074 4.290241 2.180799 21 22 23 21 H 0.000000 22 C 2.180805 0.000000 23 H 2.460357 1.086129 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): 1.8496529 1.0586680 0.9914100 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 380.6767968808 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289337114269E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435087 0.000000202 0.001075505 2 1 0.000230209 -0.000000336 0.000156168 3 1 0.000123979 0.000000496 0.000071846 4 6 0.014503271 -0.000621489 -0.012087933 5 1 0.000213054 0.000075298 0.000025441 6 6 0.014499284 0.000617897 -0.012087368 7 1 0.000215080 -0.000074678 0.000023524 8 8 0.003427511 0.000085398 0.000583264 9 8 0.003417619 -0.000087719 0.000600747 10 6 -0.002262146 -0.000167263 0.000957340 11 1 0.000783276 0.000091268 0.000867173 12 1 0.000089656 0.000067385 -0.000980033 13 6 -0.002251496 0.000166001 0.000958990 14 1 0.000092337 -0.000070020 -0.000981599 15 1 0.000786098 -0.000088887 0.000869607 16 6 -0.015693449 -0.004414374 0.009000188 17 1 -0.001798034 -0.000484171 0.001088710 18 6 -0.015710665 0.004423511 0.009001367 19 1 -0.001799551 0.000485268 0.001088407 20 6 -0.001007052 0.000955724 0.000298719 21 1 0.000355056 -0.000137544 -0.000413929 22 6 -0.001003907 -0.000958598 0.000297934 23 1 0.000354783 0.000136630 -0.000414068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710665 RMS 0.004615582 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567239 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06131 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357495 0.000279 0.386898 2 1 0 3.400217 0.000425 0.042407 3 1 0 2.207802 0.000470 1.473413 4 6 0 0.736843 0.674028 -1.080502 5 1 0 0.288571 1.447921 -1.665927 6 6 0 0.737018 -0.674839 -1.080093 7 1 0 0.288701 -1.449225 -1.664828 8 8 0 1.690765 1.167470 -0.173278 9 8 0 1.691298 -1.167458 -0.172813 10 6 0 -0.731237 -0.770040 1.454859 11 1 0 -1.385831 -1.129194 2.280471 12 1 0 0.280700 -1.158199 1.687512 13 6 0 -0.731960 0.771980 1.453922 14 1 0 0.279476 1.161323 1.686774 15 1 0 -1.387486 1.131522 2.278632 16 6 0 -1.256252 -1.397363 0.196022 17 1 0 -1.058836 -2.463895 0.098062 18 6 0 -1.256741 1.397323 0.194001 19 1 0 -1.059588 2.463761 0.094516 20 6 0 -2.042571 0.726853 -0.673920 21 1 0 -2.583128 1.227299 -1.472258 22 6 0 -2.042390 -0.728404 -0.672784 23 1 0 -2.582969 -1.230221 -1.470250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098154 0.000000 3 H 1.096779 1.862695 0.000000 4 C 2.287731 2.967866 3.023224 0.000000 5 H 3.254260 3.833535 3.953988 1.068916 0.000000 6 C 2.287748 2.967932 3.023184 1.348867 2.247313 7 H 3.254312 3.833754 3.953875 2.247325 2.897146 8 O 1.456249 2.081043 2.083461 1.405883 2.067076 9 O 1.456263 2.081027 2.083481 2.264057 3.322234 10 C 3.357707 4.433683 3.038417 3.266289 3.962154 11 H 4.344401 5.402890 3.852490 4.365031 5.001921 12 H 2.710488 3.712165 2.258777 3.350675 4.247055 13 C 3.358392 4.434249 3.039377 2.930918 3.351394 14 H 2.712170 3.713577 2.260873 2.846833 3.364941 15 H 4.345487 5.403905 3.854057 4.000732 4.297537 16 C 3.879304 4.864166 3.947826 3.145250 3.734832 17 H 4.222190 5.095009 4.316898 3.802635 4.497718 18 C 3.879645 4.864315 3.948564 2.474245 2.418653 19 H 4.222641 5.095155 4.317986 2.794813 2.438981 20 C 4.584084 5.537577 4.817088 2.809491 2.634054 21 H 5.419575 6.292841 5.756310 3.388479 2.886666 22 C 4.583982 5.537568 4.816799 3.139615 3.340076 23 H 5.419530 6.292943 5.755974 3.846975 3.931472 6 7 8 9 10 6 C 0.000000 7 H 1.068913 0.000000 8 O 2.264078 3.322288 0.000000 9 O 1.405874 2.067070 2.334928 0.000000 10 C 2.931009 3.351717 3.502980 2.945494 0.000000 11 H 4.000790 4.297891 4.556424 3.935580 1.113159 12 H 2.846313 3.364958 3.295385 2.334670 1.108517 13 C 3.266866 3.962587 2.945130 3.504264 1.542020 14 H 3.352072 4.248327 2.334860 3.297655 2.192142 15 H 4.365489 5.002073 3.935580 4.557830 2.173754 16 C 2.474598 2.419160 3.924240 2.979421 1.501281 17 H 2.795328 2.439916 4.562975 3.052435 2.194849 18 C 3.145194 3.734497 2.979181 3.924741 2.561909 19 H 3.802409 4.497181 3.052299 4.563397 3.523609 20 C 3.139400 3.339467 3.792437 4.216788 2.914101 21 H 3.846465 3.930428 4.467336 5.068939 3.998359 22 C 2.809605 2.633955 4.216668 3.792515 2.499544 23 H 3.388655 2.886574 5.069108 4.467285 3.492411 11 12 13 14 15 11 H 0.000000 12 H 1.769115 0.000000 13 C 2.173751 2.192176 0.000000 14 H 2.893474 2.319523 1.108518 0.000000 15 H 2.260718 2.893976 1.113163 1.769166 0.000000 16 C 2.105619 2.154985 2.561882 3.335817 3.278681 17 H 2.579004 2.454699 3.523647 4.178192 4.217810 18 C 3.279225 3.335415 1.501283 2.155001 2.105572 19 H 4.218313 4.177632 2.194869 2.454531 2.579291 20 C 3.550303 3.811478 2.499489 3.339691 3.051304 21 H 4.590159 4.886334 3.492373 4.263606 3.938009 22 C 3.051789 3.339531 2.913976 3.811777 3.549518 23 H 3.938433 4.263478 3.998227 4.886703 4.589240 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 2.794687 3.867477 0.000000 19 H 3.867462 4.927657 1.089062 0.000000 20 C 2.426394 3.427034 1.349202 2.138597 0.000000 21 H 3.381214 4.291186 2.136500 2.510935 1.086274 22 C 1.349201 2.138577 2.426371 3.427035 1.455258 23 H 2.136487 2.510883 3.381213 4.291234 2.180897 21 22 23 21 H 0.000000 22 C 2.180901 0.000000 23 H 2.457520 1.086277 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): 1.8424715 1.0523555 0.9866078 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 380.2192100667 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318256614649E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002399963 0.000000110 0.000993861 2 1 0.000233766 -0.000000323 0.000168768 3 1 0.000107540 0.000000457 0.000064238 4 6 0.013362239 -0.000423773 -0.010980696 5 1 0.000350966 0.000048656 -0.000121795 6 6 0.013360103 0.000420921 -0.010980506 7 1 0.000352752 -0.000048217 -0.000123496 8 8 0.003542343 -0.000027694 0.000263541 9 8 0.003532381 0.000025514 0.000280131 10 6 -0.002387292 -0.000145466 0.001102654 11 1 0.000754966 0.000059827 0.000816780 12 1 0.000059548 0.000076483 -0.000943790 13 6 -0.002377143 0.000144887 0.001104226 14 1 0.000062032 -0.000078932 -0.000945258 15 1 0.000757630 -0.000057527 0.000818962 16 6 -0.014487340 -0.003712384 0.008295395 17 1 -0.001816932 -0.000443156 0.001090296 18 6 -0.014502081 0.003720147 0.008296896 19 1 -0.001818470 0.000444241 0.001090067 20 6 -0.001023417 0.000701694 0.000191855 21 1 0.000278431 -0.000108640 -0.000335929 22 6 -0.001020328 -0.000704729 0.000190016 23 1 0.000278341 0.000107907 -0.000336219 ------------------------------------------------------------------- Cartesian Forces: Max 0.014502081 RMS 0.004251802 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306022 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31903 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360094 0.000279 0.387938 2 1 0 3.403282 0.000421 0.044683 3 1 0 2.209071 0.000475 1.474199 4 6 0 0.750868 0.673558 -1.091924 5 1 0 0.293596 1.448656 -1.668306 6 6 0 0.751041 -0.674372 -1.091515 7 1 0 0.293749 -1.449954 -1.667227 8 8 0 1.693720 1.167419 -0.173184 9 8 0 1.694245 -1.167409 -0.172706 10 6 0 -0.733892 -0.770160 1.456099 11 1 0 -1.376585 -1.128747 2.291120 12 1 0 0.281685 -1.157283 1.675648 13 6 0 -0.734605 0.772099 1.455163 14 1 0 0.280493 1.160377 1.674892 15 1 0 -1.378208 1.131105 2.289309 16 6 0 -1.271489 -1.401067 0.204724 17 1 0 -1.082310 -2.469540 0.112099 18 6 0 -1.271992 1.401035 0.202704 19 1 0 -1.083082 2.469420 0.108550 20 6 0 -2.043691 0.727529 -0.673759 21 1 0 -2.580002 1.226099 -1.476310 22 6 0 -2.043507 -0.729083 -0.672625 23 1 0 -2.579843 -1.229030 -1.474306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098209 0.000000 3 H 1.096709 1.862701 0.000000 4 C 2.287555 2.963155 3.027273 0.000000 5 H 3.255204 3.834301 3.954947 1.068687 0.000000 6 C 2.287573 2.963220 3.027236 1.347930 2.247041 7 H 3.255252 3.834504 3.954840 2.247050 2.898610 8 O 1.456410 2.081334 2.083558 1.406041 2.067566 9 O 1.456424 2.081320 2.083578 2.263643 3.323016 10 C 3.362633 4.438705 3.042242 3.283482 3.967465 11 H 4.342761 5.400798 3.847003 4.383987 5.010945 12 H 2.705168 3.707384 2.257389 3.351353 4.239468 13 C 3.363308 4.439262 3.043188 2.950253 3.357230 14 H 2.706810 3.708758 2.259438 2.848424 3.355630 15 H 4.343833 5.401800 3.848545 4.021822 4.307956 16 C 3.896887 4.882956 3.961083 3.174160 3.752153 17 H 4.245732 5.121111 4.334683 3.832659 4.518320 18 C 3.897241 4.883122 3.961826 2.509432 2.440085 19 H 4.246196 5.121279 4.335776 2.833661 2.468688 20 C 4.587964 5.542053 4.819576 2.826187 2.640466 21 H 5.420573 6.294076 5.756985 3.398198 2.888591 22 C 4.587861 5.542040 4.819287 3.154638 3.346040 23 H 5.420529 6.294176 5.756653 3.854827 3.932466 6 7 8 9 10 6 C 0.000000 7 H 1.068685 0.000000 8 O 2.263663 3.323060 0.000000 9 O 1.406033 2.067562 2.334828 0.000000 10 C 2.950346 3.357578 3.507431 2.950705 0.000000 11 H 4.021874 4.308329 4.557625 3.937249 1.113059 12 H 2.847928 3.355684 3.288809 2.326337 1.108812 13 C 3.284052 3.967915 2.950348 3.508698 1.542259 14 H 3.352720 4.240727 2.326509 3.291033 2.191762 15 H 4.384452 5.011136 3.937249 4.559019 2.173520 16 C 2.509770 2.440606 3.941116 2.998770 1.500997 17 H 2.834164 2.469634 4.584234 3.079921 2.194453 18 C 3.174112 3.751843 2.998552 3.941624 2.564105 19 H 3.832440 4.517803 3.079807 4.584667 3.526003 20 C 3.154421 3.345450 3.796356 4.220664 2.914607 21 H 3.854310 3.931431 4.468364 5.069265 3.999023 22 C 2.826298 2.640389 4.220548 3.796424 2.499648 23 H 3.398376 2.888521 5.069440 4.468308 3.493618 11 12 13 14 15 11 H 0.000000 12 H 1.769033 0.000000 13 C 2.173517 2.191797 0.000000 14 H 2.892358 2.317661 1.108813 0.000000 15 H 2.259853 2.892843 1.113063 1.769083 0.000000 16 C 2.106716 2.152997 2.564077 3.336321 3.281581 17 H 2.575356 2.455033 3.526038 4.180413 4.218108 18 C 3.282105 3.335936 1.500999 2.153013 2.106671 19 H 4.218597 4.179876 2.194471 2.454864 2.575635 20 C 3.561081 3.805207 2.499600 3.332469 3.063578 21 H 4.602938 4.878996 3.493586 4.256387 3.953886 22 C 3.064034 3.332305 2.914490 3.805506 3.560334 23 H 3.954279 4.256254 3.998901 4.879368 4.602060 16 17 18 19 20 16 C 0.000000 17 H 1.089037 0.000000 18 C 2.802103 3.876279 0.000000 19 H 3.876263 4.938961 1.089035 0.000000 20 C 2.428775 3.429734 1.348079 2.137513 0.000000 21 H 3.382319 4.292303 2.135552 2.509661 1.086411 22 C 1.348079 2.137494 2.428753 3.429734 1.456613 23 H 2.135539 2.509611 3.382318 4.292349 2.180930 21 22 23 21 H 0.000000 22 C 2.180934 0.000000 23 H 2.455130 1.086414 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): 1.8354809 1.0458627 0.9817215 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 379.7534981578 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344987394409E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002338825 0.000000039 0.000902395 2 1 0.000234360 -0.000000308 0.000179725 3 1 0.000087354 0.000000420 0.000055383 4 6 0.012226300 -0.000291145 -0.009864699 5 1 0.000444285 0.000030516 -0.000224644 6 6 0.012225558 0.000288863 -0.009864899 7 1 0.000445874 -0.000030217 -0.000226156 8 8 0.003619696 -0.000110937 -0.000050390 9 8 0.003609772 0.000109044 -0.000034804 10 6 -0.002457991 -0.000120003 0.001198434 11 1 0.000709319 0.000034469 0.000753037 12 1 0.000026789 0.000080476 -0.000890164 13 6 -0.002448289 0.000119929 0.001199807 14 1 0.000029067 -0.000082741 -0.000891550 15 1 0.000711843 -0.000032286 0.000754957 16 6 -0.013301721 -0.003059602 0.007594736 17 1 -0.001787738 -0.000390577 0.001066356 18 6 -0.013314179 0.003066104 0.007596498 19 1 -0.001789237 0.000391611 0.001066200 20 6 -0.001019967 0.000515642 0.000111513 21 1 0.000213458 -0.000083496 -0.000270094 22 6 -0.001016913 -0.000518722 0.000108873 23 1 0.000213535 0.000082923 -0.000270513 ------------------------------------------------------------------- Cartesian Forces: Max 0.013314179 RMS 0.003892936 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253475 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57675 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362840 0.000279 0.388959 2 1 0 3.406610 0.000417 0.047303 3 1 0 2.210149 0.000481 1.474924 4 6 0 0.764792 0.673200 -1.103049 5 1 0 0.300172 1.449154 -1.672020 6 6 0 0.764965 -0.674016 -1.102641 7 1 0 0.300347 -1.450447 -1.670961 8 8 0 1.696993 1.167303 -0.173355 9 8 0 1.697509 -1.167294 -0.172864 10 6 0 -0.736845 -0.770257 1.457536 11 1 0 -1.367268 -1.128575 2.301783 12 1 0 0.282320 -1.156273 1.663583 13 6 0 -0.737546 0.772197 1.456603 14 1 0 0.281161 1.159337 1.662808 15 1 0 -1.368859 1.130965 2.299998 16 6 0 -1.286680 -1.404359 0.213379 17 1 0 -1.107163 -2.474998 0.126891 18 6 0 -1.287197 1.404334 0.211362 19 1 0 -1.107956 2.474893 0.123340 20 6 0 -2.044908 0.728063 -0.673673 21 1 0 -2.577423 1.225110 -1.479855 22 6 0 -2.044720 -0.729621 -0.672542 23 1 0 -2.577261 -1.228048 -1.477858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098264 0.000000 3 H 1.096647 1.862692 0.000000 4 C 2.287503 2.958910 3.031097 0.000000 5 H 3.255990 3.834693 3.955998 1.068506 0.000000 6 C 2.287520 2.958973 3.031063 1.347216 2.246792 7 H 3.256033 3.834880 3.955898 2.246799 2.899601 8 O 1.456536 2.081611 2.083657 1.406225 2.067981 9 O 1.456550 2.081598 2.083675 2.263321 3.323525 10 C 3.368031 4.444201 3.046164 3.300770 3.974332 11 H 4.341304 5.398816 3.841403 4.402835 5.021569 12 H 2.700156 3.702902 2.256147 3.351716 4.232589 13 C 3.368697 4.444750 3.047095 2.969619 3.365028 14 H 2.701758 3.704239 2.258150 2.849595 3.347452 15 H 4.342361 5.399804 3.842921 4.042616 4.320167 16 C 3.914439 4.901831 3.974026 3.202775 3.770327 17 H 4.270433 5.148608 4.353131 3.863692 4.540445 18 C 3.914804 4.902013 3.974774 2.544188 2.463510 19 H 4.270913 5.148798 4.354230 2.873554 2.501657 20 C 4.592069 5.546921 4.821966 2.842849 2.648787 21 H 5.422073 6.296089 5.757715 3.408370 2.892694 22 C 4.591964 5.546904 4.821678 3.169638 3.353287 23 H 5.422028 6.296186 5.757386 3.863230 3.935064 6 7 8 9 10 6 C 0.000000 7 H 1.068504 0.000000 8 O 2.263340 3.323561 0.000000 9 O 1.406217 2.067978 2.334598 0.000000 10 C 2.969714 3.365400 3.512480 2.956674 0.000000 11 H 4.042665 4.320559 4.559283 3.939319 1.112914 12 H 2.849124 3.347543 3.282476 2.318495 1.109126 13 C 3.301333 3.974798 2.956325 3.513728 1.542455 14 H 3.353052 4.233834 2.318650 3.284653 2.191303 15 H 4.403307 5.021797 3.939321 4.560664 2.173437 16 C 2.544515 2.464044 3.957943 3.018405 1.500776 17 H 2.874047 2.502610 4.606495 3.109040 2.194059 18 C 3.202735 3.770041 3.018209 3.958456 2.566065 19 H 3.863482 4.539948 3.108948 4.606941 3.528287 20 C 3.169421 3.352717 3.800667 4.224793 2.915141 21 H 3.862710 3.934042 4.470002 5.070194 3.999685 22 C 2.842958 2.648730 4.224681 3.800726 2.499885 23 H 3.408550 2.892642 5.070373 4.469940 3.494745 11 12 13 14 15 11 H 0.000000 12 H 1.768957 0.000000 13 C 2.173434 2.191338 0.000000 14 H 2.891393 2.315610 1.109127 0.000000 15 H 2.259541 2.891863 1.112918 1.769006 0.000000 16 C 2.108075 2.150906 2.566037 3.336391 3.284600 17 H 2.571121 2.455834 3.528318 4.182688 4.218276 18 C 3.285103 3.336021 1.500779 2.150923 2.108033 19 H 4.218749 4.182174 2.194076 2.455666 2.571392 20 C 3.572063 3.798615 2.499843 3.325017 3.076051 21 H 4.615744 4.871376 3.494718 4.248783 3.969481 22 C 3.076478 3.324850 2.915033 3.798914 3.571354 23 H 3.969844 4.248647 3.999573 4.871752 4.614908 16 17 18 19 20 16 C 0.000000 17 H 1.089025 0.000000 18 C 2.808694 3.884427 0.000000 19 H 3.884411 4.949893 1.089024 0.000000 20 C 2.430842 3.432182 1.347128 2.136475 0.000000 21 H 3.383366 4.293495 2.134717 2.508291 1.086534 22 C 1.347128 2.136457 2.430821 3.432182 1.457685 23 H 2.134705 2.508245 3.383366 4.293538 2.180937 21 22 23 21 H 0.000000 22 C 2.180940 0.000000 23 H 2.453159 1.086536 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): 1.8287218 1.0392051 0.9767499 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 379.2818306087 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369545398127E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002259426 -0.000000004 0.000806845 2 1 0.000232558 -0.000000291 0.000188997 3 1 0.000065234 0.000000383 0.000045861 4 6 0.011123814 -0.000201679 -0.008782992 5 1 0.000500889 0.000018653 -0.000290305 6 6 0.011124047 0.000199823 -0.008783510 7 1 0.000502317 -0.000018463 -0.000291651 8 8 0.003671451 -0.000163240 -0.000344401 9 8 0.003661681 0.000161714 -0.000329913 10 6 -0.002488022 -0.000094965 0.001253244 11 1 0.000651641 0.000015900 0.000682838 12 1 -0.000006390 0.000080233 -0.000824781 13 6 -0.002478737 0.000095230 0.001254327 14 1 -0.000004318 -0.000082318 -0.000826095 15 1 0.000654035 -0.000013859 0.000684501 16 6 -0.012161678 -0.002476302 0.006917211 17 1 -0.001721514 -0.000332169 0.001022382 18 6 -0.012172087 0.002481689 0.006919163 19 1 -0.001722928 0.000333128 0.001022293 20 6 -0.001008003 0.000380345 0.000056217 21 1 0.000160661 -0.000062558 -0.000216363 22 6 -0.001004965 -0.000383367 0.000053019 23 1 0.000160888 0.000062118 -0.000216886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172087 RMS 0.003548849 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353385 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.83447 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365733 0.000279 0.389952 2 1 0 3.410213 0.000412 0.050300 3 1 0 2.210980 0.000487 1.475571 4 6 0 0.778615 0.672922 -1.113849 5 1 0 0.308054 1.449478 -1.676821 6 6 0 0.778789 -0.673741 -1.113442 7 1 0 0.308250 -1.450768 -1.675781 8 8 0 1.700616 1.167138 -0.173817 9 8 0 1.701122 -1.167131 -0.173312 10 6 0 -0.740097 -0.770332 1.459158 11 1 0 -1.358037 -1.128629 2.312362 12 1 0 0.282535 -1.155206 1.651453 13 6 0 -0.740787 0.772272 1.458226 14 1 0 0.281409 1.158241 1.650659 15 1 0 -1.359594 1.131050 2.310603 16 6 0 -1.301844 -1.407246 0.221990 17 1 0 -1.133094 -2.480162 0.142269 18 6 0 -1.302373 1.407228 0.219975 19 1 0 -1.133908 2.480071 0.138717 20 6 0 -2.046229 0.728487 -0.673643 21 1 0 -2.575321 1.224312 -1.482970 22 6 0 -2.046037 -0.730049 -0.672517 23 1 0 -2.575155 -1.227256 -1.480981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098317 0.000000 3 H 1.096593 1.862674 0.000000 4 C 2.287534 2.955135 3.034623 0.000000 5 H 3.256651 3.834858 3.957055 1.068365 0.000000 6 C 2.287551 2.955194 3.034591 1.346663 2.246564 7 H 3.256690 3.835030 3.956961 2.246569 2.900247 8 O 1.456633 2.081874 2.083753 1.406412 2.068325 9 O 1.456646 2.081862 2.083770 2.263057 3.323827 10 C 3.373904 4.450169 3.050130 3.318108 3.982530 11 H 4.340111 5.397024 3.835754 4.421515 5.033496 12 H 2.695597 3.698853 2.255097 3.351872 4.226398 13 C 3.374559 4.450710 3.051046 2.988983 3.374492 14 H 2.697159 3.700153 2.257055 2.850483 3.340307 15 H 4.341153 5.397996 3.837246 4.063089 4.333820 16 C 3.931979 4.920818 3.986616 3.231079 3.789212 17 H 4.296012 5.177194 4.371972 3.895434 4.563777 18 C 3.932354 4.921015 3.987367 2.578528 2.488593 19 H 4.296508 5.177409 4.373076 2.914182 2.537233 20 C 4.596404 5.552201 4.824203 2.859477 2.658729 21 H 5.424031 6.298847 5.758420 3.418943 2.898643 22 C 4.596296 5.552180 4.823915 3.184613 3.361652 23 H 5.423985 6.298938 5.758094 3.872110 3.939055 6 7 8 9 10 6 C 0.000000 7 H 1.068364 0.000000 8 O 2.263073 3.323855 0.000000 9 O 1.406406 2.068322 2.334269 0.000000 10 C 2.989083 3.374888 3.518164 2.963437 0.000000 11 H 4.063137 4.334232 4.561469 3.941892 1.112737 12 H 2.850039 3.340434 3.276561 2.311342 1.109451 13 C 3.318665 3.983011 2.963094 3.519391 1.542604 14 H 3.353178 4.227630 2.311480 3.278690 2.190785 15 H 4.421995 5.033761 3.941894 4.562834 2.173474 16 C 2.578844 2.489142 3.974781 3.038375 1.500602 17 H 2.914663 2.538194 4.629538 3.139494 2.193664 18 C 3.231048 3.788950 3.038200 3.975297 2.567781 19 H 3.895233 4.563301 3.139426 4.629994 3.530407 20 C 3.184398 3.361101 3.805402 4.229224 2.915695 21 H 3.871590 3.938047 4.472224 5.071703 4.000346 22 C 2.859585 2.658692 4.229117 3.805450 2.500228 23 H 3.419123 2.898608 5.071885 4.472154 3.495803 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 C 2.173470 2.190821 0.000000 14 H 2.890573 2.313448 1.109453 0.000000 15 H 2.259681 2.891027 1.112741 1.768942 0.000000 16 C 2.109607 2.148754 2.567754 3.336092 3.287642 17 H 2.566426 2.457061 3.530434 4.184977 4.218273 18 C 3.288124 3.335736 1.500605 2.148771 2.109568 19 H 4.218730 4.184486 2.193679 2.456894 2.566687 20 C 3.583115 3.791769 2.500192 3.317373 3.088567 21 H 4.628461 4.863544 3.495782 4.240861 3.984707 22 C 3.088966 3.317204 2.915597 3.792069 3.582443 23 H 3.985041 4.240723 4.000244 4.863921 4.627668 16 17 18 19 20 16 C 0.000000 17 H 1.089026 0.000000 18 C 2.814476 3.891850 0.000000 19 H 3.891834 4.960234 1.089025 0.000000 20 C 2.432616 3.434378 1.346314 2.135487 0.000000 21 H 3.384336 4.294711 2.133981 2.506885 1.086643 22 C 1.346314 2.135471 2.432597 3.434377 1.458536 23 H 2.133970 2.506842 3.384336 4.294751 2.180938 21 22 23 21 H 0.000000 22 C 2.180940 0.000000 23 H 2.451568 1.086644 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): 1.8222193 1.0323914 0.9716863 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 378.8054577746 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391993475207E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002168124 -0.000000034 0.000711709 2 1 0.000228827 -0.000000270 0.000196563 3 1 0.000042721 0.000000346 0.000036136 4 6 0.010071460 -0.000140764 -0.007761112 5 1 0.000528749 0.000011088 -0.000326734 6 6 0.010072324 0.000139229 -0.007761861 7 1 0.000530038 -0.000010979 -0.000327934 8 8 0.003704225 -0.000187876 -0.000609635 9 8 0.003694737 0.000186742 -0.000596285 10 6 -0.002489346 -0.000072917 0.001275456 11 1 0.000586489 0.000003465 0.000611069 12 1 -0.000038222 0.000076910 -0.000752426 13 6 -0.002480473 0.000073379 0.001276198 14 1 -0.000036352 -0.000078828 -0.000753677 15 1 0.000588760 -0.000001583 0.000612485 16 6 -0.011079038 -0.001970307 0.006271220 17 1 -0.001628468 -0.000272661 0.000963499 18 6 -0.011087646 0.001974742 0.006273276 19 1 -0.001629767 0.000273525 0.000963473 20 6 -0.000994351 0.000282366 0.000024766 21 1 0.000119089 -0.000045776 -0.000173400 22 6 -0.000991324 -0.000285244 0.000021211 23 1 0.000119444 0.000045444 -0.000173997 ------------------------------------------------------------------- Cartesian Forces: Max 0.011087646 RMS 0.003224773 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551395 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.09220 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368776 0.000279 0.390910 2 1 0 3.414100 0.000408 0.053707 3 1 0 2.211515 0.000492 1.476122 4 6 0 0.792334 0.672705 -1.124306 5 1 0 0.317026 1.449679 -1.682489 6 6 0 0.792509 -0.673526 -1.123900 7 1 0 0.317243 -1.450967 -1.681468 8 8 0 1.704622 1.166943 -0.174592 9 8 0 1.705119 -1.166936 -0.174073 10 6 0 -0.743660 -0.770384 1.460954 11 1 0 -1.349039 -1.128857 2.322786 12 1 0 0.282267 -1.154116 1.639385 13 6 0 -0.744337 0.772324 1.460022 14 1 0 0.281174 1.157121 1.638571 15 1 0 -1.350560 1.131310 2.321051 16 6 0 -1.316992 -1.409747 0.230554 17 1 0 -1.159827 -2.484944 0.158071 18 6 0 -1.317533 1.409735 0.228542 19 1 0 -1.160662 2.484868 0.154517 20 6 0 -2.047667 0.728823 -0.673646 21 1 0 -2.573631 1.223681 -1.485726 22 6 0 -2.047471 -0.730389 -0.672525 23 1 0 -2.573458 -1.226630 -1.483748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098366 0.000000 3 H 1.096548 1.862654 0.000000 4 C 2.287620 2.951839 3.037790 0.000000 5 H 3.257211 3.834923 3.958037 1.068258 0.000000 6 C 2.287636 2.951895 3.037761 1.346231 2.246354 7 H 3.257246 3.835080 3.957951 2.246357 2.900645 8 O 1.456708 2.082124 2.083844 1.406591 2.068603 9 O 1.456721 2.082112 2.083860 2.262830 3.323973 10 C 3.380262 4.456617 3.054102 3.335469 3.991863 11 H 4.339267 5.395503 3.830119 4.439994 5.046469 12 H 2.691623 3.695359 2.254278 3.351929 4.220877 13 C 3.380906 4.457149 3.055003 3.008327 3.385362 14 H 2.693144 3.696621 2.256190 2.851216 3.334114 15 H 4.340292 5.396460 3.831583 4.083234 4.348625 16 C 3.949528 4.939944 3.998822 3.259065 3.808683 17 H 4.322220 5.206599 4.390968 3.927617 4.588029 18 C 3.949912 4.940154 3.999575 2.612460 2.515038 19 H 4.322731 5.206838 4.392077 2.955253 2.574835 20 C 4.600981 5.557925 4.826241 2.876082 2.670050 21 H 5.426404 6.302315 5.759024 3.429857 2.906146 22 C 4.600870 5.557899 4.825954 3.199574 3.370989 23 H 5.426354 6.302399 5.758700 3.881395 3.944239 6 7 8 9 10 6 C 0.000000 7 H 1.068257 0.000000 8 O 2.262844 3.323995 0.000000 9 O 1.406585 2.068601 2.333879 0.000000 10 C 3.008433 3.385783 3.524533 2.971042 0.000000 11 H 4.083282 4.349057 4.564257 3.945078 1.112538 12 H 2.850799 3.334278 3.271227 2.305060 1.109782 13 C 3.336020 3.992359 2.970706 3.525739 1.542708 14 H 3.353204 4.222094 2.305182 3.273307 2.190230 15 H 4.440480 5.046769 3.945079 4.565606 2.173599 16 C 2.612769 2.515602 3.991695 3.058731 1.500460 17 H 2.955724 2.575801 4.653173 3.171022 2.193267 18 C 3.259042 3.808444 3.058576 3.992212 2.569258 19 H 3.927427 4.587575 3.170977 4.653639 3.532327 20 C 3.199361 3.370458 3.810601 4.234015 2.916260 21 H 3.880878 3.943248 4.475013 5.073774 4.001001 22 C 2.876189 2.670032 4.233912 3.810638 2.500651 23 H 3.430036 2.906127 5.073958 4.474934 3.496797 11 12 13 14 15 11 H 0.000000 12 H 1.768851 0.000000 13 C 2.173595 2.190265 0.000000 14 H 2.889886 2.311237 1.109784 0.000000 15 H 2.260168 2.890323 1.112541 1.768898 0.000000 16 C 2.111246 2.146575 2.569233 3.335485 3.290635 17 H 2.561399 2.458665 3.532351 4.187243 4.218075 18 C 3.291094 3.335142 1.500463 2.146593 2.111210 19 H 4.218517 4.186775 2.193280 2.458500 2.561650 20 C 3.594115 3.784728 2.500620 3.309575 3.100994 21 H 4.640993 4.855553 3.496780 4.232679 3.999498 22 C 3.101366 3.309404 2.916173 3.785029 3.593481 23 H 3.999807 4.232539 4.000910 4.855931 4.640243 16 17 18 19 20 16 C 0.000000 17 H 1.089038 0.000000 18 C 2.819483 3.898508 0.000000 19 H 3.898493 4.969814 1.089036 0.000000 20 C 2.434121 3.436323 1.345614 2.134555 0.000000 21 H 3.385218 4.295906 2.133333 2.505488 1.086736 22 C 1.345615 2.134541 2.434104 3.436322 1.459213 23 H 2.133323 2.505449 3.385218 4.295943 2.180945 21 22 23 21 H 0.000000 22 C 2.180947 0.000000 23 H 2.450312 1.086738 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): 1.8159873 1.0254259 0.9665196 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 378.3249520479 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412423985160E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002070003 -0.000000044 0.000620340 2 1 0.000223533 -0.000000246 0.000202391 3 1 0.000021044 0.000000311 0.000026560 4 6 0.009079008 -0.000098880 -0.006813138 5 1 0.000534956 0.000006310 -0.000341252 6 6 0.009080234 0.000097592 -0.006814015 7 1 0.000536121 -0.000006259 -0.000342320 8 8 0.003720813 -0.000190449 -0.000840897 9 8 0.003711724 0.000189689 -0.000828706 10 6 -0.002471179 -0.000055060 0.001272404 11 1 0.000517564 -0.000004129 0.000540989 12 1 -0.000067426 0.000071697 -0.000676916 13 6 -0.002462730 0.000055600 0.001272778 14 1 -0.000065749 -0.000073459 -0.000678112 15 1 0.000519715 0.000005844 0.000542177 16 6 -0.010058018 -0.001541829 0.005659685 17 1 -0.001517408 -0.000215632 0.000894297 18 6 -0.010065065 0.001545461 0.005661773 19 1 -0.001518576 0.000216393 0.000894328 20 6 -0.000982941 0.000211647 0.000015281 21 1 0.000086923 -0.000032781 -0.000139278 22 6 -0.000979928 -0.000214311 0.000011554 23 1 0.000087382 0.000032536 -0.000139922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065065 RMS 0.002923125 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 = 0.002805324 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.34993 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371974 0.000279 0.391827 2 1 0 3.418285 0.000403 0.057554 3 1 0 2.211710 0.000498 1.476564 4 6 0 0.805946 0.672533 -1.134404 5 1 0 0.326904 1.449789 -1.688837 6 6 0 0.806123 -0.673356 -1.134000 7 1 0 0.327143 -1.451076 -1.687834 8 8 0 1.709052 1.166733 -0.175701 9 8 0 1.709538 -1.166728 -0.175168 10 6 0 -0.747552 -0.770415 1.462915 11 1 0 -1.340412 -1.129213 2.333000 12 1 0 0.281464 -1.153025 1.627493 13 6 0 -0.748216 0.772356 1.461983 14 1 0 0.280403 1.155999 1.626658 15 1 0 -1.341896 1.131698 2.331288 16 6 0 -1.332130 -1.411884 0.239065 17 1 0 -1.187108 -2.489288 0.174136 18 6 0 -1.332682 1.411877 0.237056 19 1 0 -1.187964 2.489226 0.170582 20 6 0 -2.049244 0.729091 -0.673655 21 1 0 -2.572294 1.223192 -1.488180 22 6 0 -2.049043 -0.730661 -0.672540 23 1 0 -2.572112 -1.226146 -1.486215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098410 0.000000 3 H 1.096512 1.862636 0.000000 4 C 2.287739 2.949041 3.040552 0.000000 5 H 3.257691 3.835001 3.958876 1.068178 0.000000 6 C 2.287754 2.949092 3.040525 1.345889 2.246161 7 H 3.257722 3.835144 3.958797 2.246164 2.900865 8 O 1.456767 2.082358 2.083927 1.406750 2.068823 9 O 1.456780 2.082348 2.083941 2.262629 3.324007 10 C 3.387129 4.463564 3.058059 3.352838 4.002162 11 H 4.338861 5.394338 3.824565 4.458254 5.060273 12 H 2.688348 3.692527 2.253718 3.351987 4.216011 13 C 3.387761 4.464086 3.058944 3.027641 3.397420 14 H 2.689827 3.693751 2.255584 2.851911 3.328810 15 H 4.339867 5.395277 3.826000 4.103057 4.364342 16 C 3.967106 4.959229 4.010615 3.286728 3.828626 17 H 4.348839 5.236583 4.409911 3.960007 4.612941 18 C 3.967498 4.959452 4.011369 2.645989 2.542583 19 H 4.349364 5.236845 4.411025 2.996505 2.613943 20 C 4.605821 5.564129 4.828045 2.892680 2.682551 21 H 5.429156 6.306469 5.759461 3.441059 2.914955 22 C 4.605708 5.564097 4.827759 3.214535 3.381175 23 H 5.429101 6.306544 5.759137 3.891018 3.950440 6 7 8 9 10 6 C 0.000000 7 H 1.068177 0.000000 8 O 2.262641 3.324025 0.000000 9 O 1.406745 2.068822 2.333461 0.000000 10 C 3.027753 3.397865 3.531644 2.979542 0.000000 11 H 4.103109 4.364796 4.567732 3.948988 1.112325 12 H 2.851525 3.329011 3.266619 2.299820 1.110113 13 C 3.353383 4.002673 2.979213 3.532827 1.542772 14 H 3.353230 4.217212 2.299924 3.268649 2.189652 15 H 4.458746 5.060608 3.948987 4.569062 2.173787 16 C 2.646291 2.543160 4.008751 3.079519 1.500340 17 H 2.996965 2.614914 4.677245 3.203395 2.192871 18 C 3.286712 3.828410 3.079384 4.009268 2.570507 19 H 3.959828 4.612509 3.203373 4.677719 3.534027 20 C 3.214326 3.380666 3.816317 4.239228 2.916822 21 H 3.890506 3.949470 4.478360 5.076397 4.001639 22 C 2.892784 2.682551 4.239131 3.816342 2.501125 23 H 3.441235 2.914948 5.076581 4.478269 3.497724 11 12 13 14 15 11 H 0.000000 12 H 1.768838 0.000000 13 C 2.173782 2.189686 0.000000 14 H 2.889317 2.309025 1.110116 0.000000 15 H 2.260911 2.889737 1.112328 1.768883 0.000000 16 C 2.112945 2.144394 2.570484 3.334622 3.293524 17 H 2.556169 2.460599 3.534048 4.189454 4.217677 18 C 3.293961 3.334292 1.500344 2.144413 2.112911 19 H 4.218102 4.189009 2.192883 2.460437 2.556409 20 C 3.604956 3.777544 2.501099 3.301658 3.113216 21 H 4.653253 4.847449 3.497710 4.224288 4.013800 22 C 3.113563 3.301486 2.916745 3.777846 3.604362 23 H 4.014086 4.224147 4.001559 4.847827 4.652546 16 17 18 19 20 16 C 0.000000 17 H 1.089057 0.000000 18 C 2.823762 3.904387 0.000000 19 H 3.904374 4.978515 1.089056 0.000000 20 C 2.435382 3.438021 1.345011 2.133686 0.000000 21 H 3.386002 4.297039 2.132764 2.504137 1.086816 22 C 1.345011 2.133673 2.435366 3.438020 1.459752 23 H 2.132755 2.504102 3.386003 4.297072 2.180962 21 22 23 21 H 0.000000 22 C 2.180964 0.000000 23 H 2.449339 1.086817 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): 1.8100334 1.0183102 0.9612361 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 377.8404075128 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430947620735E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001968993 -0.000000041 0.000535001 2 1 0.000216944 -0.000000221 0.000206440 3 1 0.000001142 0.000000278 0.000017370 4 6 0.008152022 -0.000069791 -0.005945743 5 1 0.000525376 0.000003284 -0.000339955 6 6 0.008153411 0.000068701 -0.005946648 7 1 0.000526424 -0.000003275 -0.000340897 8 8 0.003721498 -0.000177332 -0.001035464 9 8 0.003712906 0.000176901 -0.001024431 10 6 -0.002439784 -0.000041576 0.001250123 11 1 0.000447755 -0.000008268 0.000474565 12 1 -0.000093132 0.000065598 -0.000601127 13 6 -0.002431781 0.000042101 0.001250127 14 1 -0.000091639 -0.000067216 -0.000602272 15 1 0.000449788 0.000009814 0.000475544 16 6 -0.009098907 -0.001186598 0.005083112 17 1 -0.001395548 -0.000163564 0.000818712 18 6 -0.009104616 0.001189560 0.005085171 19 1 -0.001396579 0.000164219 0.000818792 20 6 -0.000975913 0.000160694 0.000024992 21 1 0.000062016 -0.000023039 -0.000111998 22 6 -0.000972926 -0.000163091 0.000021249 23 1 0.000062552 0.000022860 -0.000112663 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104616 RMS 0.002644650 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003086204 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.60766 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375336 0.000278 0.392698 2 1 0 3.422782 0.000399 0.061875 3 1 0 2.211534 0.000503 1.476881 4 6 0 0.819446 0.672395 -1.144134 5 1 0 0.337532 1.449834 -1.695700 6 6 0 0.819625 -0.673220 -1.143731 7 1 0 0.337791 -1.451120 -1.694716 8 8 0 1.713942 1.166525 -0.177160 9 8 0 1.714418 -1.166520 -0.176614 10 6 0 -0.751798 -0.770430 1.465034 11 1 0 -1.332288 -1.129659 2.342962 12 1 0 0.280077 -1.151947 1.615884 13 6 0 -0.752448 0.772372 1.464102 14 1 0 0.279048 1.154891 1.615026 15 1 0 -1.333734 1.132177 2.341271 16 6 0 -1.347254 -1.413685 0.247510 17 1 0 -1.214702 -2.493156 0.190311 18 6 0 -1.347814 1.413683 0.245505 19 1 0 -1.215578 2.493108 0.186758 20 6 0 -2.050986 0.729304 -0.673640 21 1 0 -2.571272 1.222822 -1.490376 22 6 0 -2.050780 -0.730878 -0.672532 23 1 0 -2.571078 -1.225778 -1.488425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098447 0.000000 3 H 1.096486 1.862622 0.000000 4 C 2.287879 2.946760 3.042871 0.000000 5 H 3.258108 3.835192 3.959509 1.068119 0.000000 6 C 2.287892 2.946807 3.042847 1.345616 2.245984 7 H 3.258135 3.835320 3.959438 2.245985 2.900954 8 O 1.456816 2.082575 2.084000 1.406885 2.068993 9 O 1.456828 2.082567 2.084013 2.262450 3.323965 10 C 3.394534 4.471035 3.061996 3.370209 4.013285 11 H 4.338982 5.393615 3.819168 4.476293 5.074729 12 H 2.685874 3.690452 2.253440 3.352140 4.211787 13 C 3.395154 4.471547 3.062864 3.046923 3.410478 14 H 2.687310 3.691638 2.255260 2.852682 3.324352 15 H 4.339969 5.394535 3.820573 4.122575 4.380773 16 C 3.984727 4.978688 4.021972 3.314060 3.848936 17 H 4.375677 5.266932 4.428622 3.992395 4.638280 18 C 3.985126 4.978923 4.022726 2.679108 2.570987 19 H 4.376217 5.267217 4.429740 3.037695 2.654095 20 C 4.610952 5.570854 4.829593 2.909292 2.696069 21 H 5.432266 6.311298 5.759680 3.452509 2.924864 22 C 4.610836 5.570816 4.829308 3.229517 3.392109 23 H 5.432205 6.311362 5.759357 3.900930 3.957509 6 7 8 9 10 6 C 0.000000 7 H 1.068118 0.000000 8 O 2.262460 3.323978 0.000000 9 O 1.406881 2.068993 2.333045 0.000000 10 C 3.047044 3.410947 3.539558 2.988999 0.000000 11 H 4.122632 4.381249 4.571980 3.953737 1.112102 12 H 2.852326 3.324591 3.262865 2.295777 1.110440 13 C 3.370748 4.013810 2.988675 3.540717 1.542802 14 H 3.353349 4.212972 2.295863 3.264843 2.189064 15 H 4.476790 5.075097 3.953733 4.573289 2.174018 16 C 2.679404 2.571579 4.026009 3.100775 1.500237 17 H 3.038145 2.655071 4.701623 3.236409 2.192483 18 C 3.314051 3.848742 3.100659 4.026524 2.571544 19 H 3.992228 4.637870 3.236410 4.702104 3.535500 20 C 3.229313 3.391622 3.822609 4.244931 2.917365 21 H 3.900426 3.956560 4.482273 5.079573 4.002248 22 C 2.909395 2.696086 4.244840 3.822621 2.501621 23 H 3.452681 2.924869 5.079757 4.482169 3.498577 11 12 13 14 15 11 H 0.000000 12 H 1.768859 0.000000 13 C 2.174013 2.189097 0.000000 14 H 2.888852 2.306838 1.110443 0.000000 15 H 2.261837 2.889254 1.112105 1.768902 0.000000 16 C 2.114666 2.142232 2.571524 3.333548 3.296275 17 H 2.550854 2.462816 3.535519 4.191580 4.217088 18 C 3.296689 3.333230 1.500240 2.142252 2.114635 19 H 4.217497 4.191158 2.192494 2.462657 2.551082 20 C 3.615544 3.770262 2.501599 3.293656 3.125131 21 H 4.665161 4.839274 3.498567 4.215740 4.027560 22 C 3.125454 3.293484 2.917298 3.770562 3.614987 23 H 4.027824 4.215598 4.002179 4.839650 4.664498 16 17 18 19 20 16 C 0.000000 17 H 1.089082 0.000000 18 C 2.827369 3.909496 0.000000 19 H 3.909483 4.986265 1.089080 0.000000 20 C 2.436423 3.439481 1.344490 2.132884 0.000000 21 H 3.386685 4.298079 2.132266 2.502861 1.086884 22 C 1.344490 2.132874 2.436410 3.439480 1.460182 23 H 2.132258 2.502830 3.386686 4.298108 2.180990 21 22 23 21 H 0.000000 22 C 2.180991 0.000000 23 H 2.448601 1.086885 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): 1.8043611 1.0110441 0.9558210 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 377.3516085077 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447685791594E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001867999 -0.000000027 0.000457005 2 1 0.000209256 -0.000000194 0.000208637 3 1 -0.000016310 0.000000246 0.000008714 4 6 0.007293291 -0.000049440 -0.005160869 5 1 0.000504662 0.000001359 -0.000327617 6 6 0.007294696 0.000048516 -0.005161726 7 1 0.000505595 -0.000001380 -0.000328434 8 8 0.003705199 -0.000154557 -0.001192210 9 8 0.003697188 0.000154401 -0.001182309 10 6 -0.002398666 -0.000032007 0.001213319 11 1 0.000379210 -0.000010148 0.000412965 12 1 -0.000114813 0.000059341 -0.000527093 13 6 -0.002391130 0.000032452 0.001212975 14 1 -0.000113493 -0.000060824 -0.000528188 15 1 0.000381125 0.000011528 0.000413755 16 6 -0.008200308 -0.000897881 0.004541102 17 1 -0.001268569 -0.000117960 0.000739994 18 6 -0.008204885 0.000900285 0.004543079 19 1 -0.001269465 0.000118514 0.000740118 20 6 -0.000974344 0.000123993 0.000050307 21 1 0.000042292 -0.000015953 -0.000089765 22 6 -0.000971411 -0.000126091 0.000046671 23 1 0.000042881 0.000015826 -0.000090429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204885 RMS 0.002389099 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= -0.0000019138 Current lowest Hessian eigenvalue = 0.0000033115 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003371636 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.86539 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378873 0.000278 0.393522 2 1 0 3.427604 0.000395 0.066694 3 1 0 2.210967 0.000508 1.477060 4 6 0 0.832830 0.672285 -1.153488 5 1 0 0.348769 1.449830 -1.702937 6 6 0 0.833012 -0.673111 -1.153087 7 1 0 0.349049 -1.451117 -1.701970 8 8 0 1.719333 1.166330 -0.178982 9 8 0 1.719797 -1.166325 -0.178422 10 6 0 -0.756424 -0.770432 1.467307 11 1 0 -1.324797 -1.130169 2.352637 12 1 0 0.278069 -1.150887 1.604660 13 6 0 -0.757060 0.772374 1.466374 14 1 0 0.277072 1.153800 1.603778 15 1 0 -1.326202 1.132718 2.350966 16 6 0 -1.362348 -1.415181 0.255868 17 1 0 -1.242387 -2.496534 0.206447 18 6 0 -1.362916 1.415183 0.253866 19 1 0 -1.243282 2.496498 0.202895 20 6 0 -2.052925 0.729473 -0.673567 21 1 0 -2.570549 1.222545 -1.492338 22 6 0 -2.052713 -0.731050 -0.672466 23 1 0 -2.570341 -1.225505 -1.490402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098477 0.000000 3 H 1.096471 1.862616 0.000000 4 C 2.288030 2.945018 3.044721 0.000000 5 H 3.258476 3.835581 3.959886 1.068076 0.000000 6 C 2.288043 2.945061 3.044699 1.345396 2.245820 7 H 3.258500 3.835695 3.959822 2.245821 2.900948 8 O 1.456857 2.082775 2.084063 1.406993 2.069120 9 O 1.456868 2.082768 2.084075 2.262288 3.323873 10 C 3.402514 4.479060 3.065918 3.387584 4.025104 11 H 4.339725 5.393424 3.814012 4.494119 5.089686 12 H 2.684291 3.689223 2.253462 3.352476 4.208198 13 C 3.403119 4.479561 3.066769 3.066177 3.424374 14 H 2.685684 3.690369 2.255236 2.853636 3.320714 15 H 4.340690 5.394324 3.815386 4.141813 4.397751 16 C 4.002401 4.998328 4.032873 3.341049 3.869513 17 H 4.402567 5.297452 4.446946 4.024594 4.663830 18 C 4.002805 4.998574 4.033627 2.711797 2.600028 19 H 4.403120 5.297760 4.448067 3.078599 2.694873 20 C 4.616410 5.578148 4.830876 2.925948 2.710470 21 H 5.435732 6.316808 5.759652 3.464187 2.935715 22 C 4.616290 5.578104 4.830591 3.244548 3.403708 23 H 5.435663 6.316860 5.759326 3.911098 3.965323 6 7 8 9 10 6 C 0.000000 7 H 1.068076 0.000000 8 O 2.262297 3.323884 0.000000 9 O 1.406989 2.069120 2.332655 0.000000 10 C 3.066307 3.424868 3.548336 2.999470 0.000000 11 H 4.141876 4.398251 4.577087 3.959434 1.111876 12 H 2.853314 3.320991 3.260079 2.293076 1.110760 13 C 3.388116 4.025642 2.999153 3.549468 1.542807 14 H 3.353651 4.209364 2.293143 3.262004 2.188472 15 H 4.494620 5.090084 3.959425 4.578374 2.174277 16 C 2.712089 2.600635 4.043520 3.122524 1.500143 17 H 3.079039 2.695852 4.726194 3.269880 2.192112 18 C 3.341047 3.869341 3.122426 4.044030 2.572389 19 H 4.024439 4.663443 3.269903 4.726681 3.536751 20 C 3.244351 3.403243 3.829541 4.251193 2.917871 21 H 3.910605 3.964400 4.486774 5.083320 4.002812 22 C 2.926049 2.710505 4.251107 3.829540 2.502108 23 H 3.464351 2.935728 5.083502 4.486655 3.499347 11 12 13 14 15 11 H 0.000000 12 H 1.768920 0.000000 13 C 2.174272 2.188504 0.000000 14 H 2.888475 2.304688 1.110763 0.000000 15 H 2.262888 2.888860 1.111878 1.768961 0.000000 16 C 2.116384 2.140107 2.572372 3.332300 3.298868 17 H 2.545560 2.465269 3.536766 4.193594 4.216332 18 C 3.299259 3.331996 1.500147 2.140127 2.116355 19 H 4.216723 4.193194 2.192121 2.465114 2.545777 20 C 3.625790 3.762925 2.502090 3.285611 3.136643 21 H 4.676644 4.831066 3.499338 4.207090 4.040724 22 C 3.136943 3.285439 2.917814 3.763223 3.625271 23 H 4.040968 4.206948 4.002753 4.831439 4.676024 16 17 18 19 20 16 C 0.000000 17 H 1.089108 0.000000 18 C 2.830366 3.913861 0.000000 19 H 3.913850 4.993033 1.089106 0.000000 20 C 2.437270 3.440714 1.344040 2.132156 0.000000 21 H 3.387266 4.299003 2.131834 2.501681 1.086941 22 C 1.344040 2.132146 2.437259 3.440713 1.460523 23 H 2.131826 2.501654 3.387267 4.299028 2.181026 21 22 23 21 H 0.000000 22 C 2.181027 0.000000 23 H 2.448050 1.086942 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): 1.7989722 1.0036269 0.9502592 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 376.8581548979 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462765163208E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769045 -0.000000004 0.000386857 2 1 0.000200603 -0.000000168 0.000208889 3 1 -0.000030848 0.000000218 0.000000669 4 6 0.006503664 -0.000035117 -0.004457327 5 1 0.000476414 0.000000145 -0.000307867 6 6 0.006504975 0.000034338 -0.004458068 7 1 0.000477231 -0.000000184 -0.000308563 8 8 0.003670283 -0.000127217 -0.001311132 9 8 0.003662917 0.000127274 -0.001302322 10 6 -0.002349174 -0.000025587 0.001165598 11 1 0.000313504 -0.000010654 0.000356745 12 1 -0.000132208 0.000053351 -0.000456209 13 6 -0.002342128 0.000025910 0.001164946 14 1 -0.000131047 -0.000054707 -0.000457254 15 1 0.000315298 0.000011873 0.000357368 16 6 -0.007360336 -0.000667696 0.004033172 17 1 -0.001140800 -0.000079543 0.000660745 18 6 -0.007363966 0.000669636 0.004035037 19 1 -0.001141567 0.000080002 0.000660905 20 6 -0.000978648 0.000097500 0.000087103 21 1 0.000025988 -0.000010954 -0.000071162 22 6 -0.000975805 -0.000099283 0.000083670 23 1 0.000026604 0.000010866 -0.000071803 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363966 RMS 0.002155627 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 = 0.003644024 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.12311 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382599 0.000278 0.394295 2 1 0 3.432764 0.000391 0.072031 3 1 0 2.209998 0.000514 1.477090 4 6 0 0.846094 0.672195 -1.162461 5 1 0 0.360492 1.449792 -1.710421 6 6 0 0.846278 -0.673023 -1.162061 7 1 0 0.360792 -1.451079 -1.709470 8 8 0 1.725258 1.166158 -0.181174 9 8 0 1.725710 -1.166152 -0.180600 10 6 0 -0.761458 -0.770425 1.469727 11 1 0 -1.318062 -1.130721 2.361995 12 1 0 0.275409 -1.149847 1.593923 13 6 0 -0.762079 0.772367 1.468792 14 1 0 0.274444 1.152728 1.593016 15 1 0 -1.319426 1.133302 2.360341 16 6 0 -1.377389 -1.416405 0.264112 17 1 0 -1.269952 -2.499423 0.222396 18 6 0 -1.377964 1.416411 0.262114 19 1 0 -1.270865 2.499400 0.218847 20 6 0 -2.055101 0.729607 -0.673402 21 1 0 -2.570132 1.222341 -1.494073 22 6 0 -2.054884 -0.731188 -0.672308 23 1 0 -2.569908 -1.225303 -1.492153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098499 0.000000 3 H 1.096465 1.862618 0.000000 4 C 2.288189 2.943833 3.046083 0.000000 5 H 3.258808 3.836242 3.959962 1.068048 0.000000 6 C 2.288200 2.943871 3.046063 1.345218 2.245669 7 H 3.258830 3.836343 3.959905 2.245669 2.900871 8 O 1.456893 2.082956 2.084116 1.407072 2.069210 9 O 1.456903 2.082949 2.084126 2.262144 3.323753 10 C 3.411105 4.487674 3.069846 3.404966 4.037508 11 H 4.341186 5.393857 3.809194 4.511747 5.105012 12 H 2.683682 3.688916 2.253801 3.353084 4.205241 13 C 3.411696 4.488163 3.070680 3.085409 3.438962 14 H 2.685031 3.690023 2.255529 2.854881 3.317882 15 H 4.342127 5.394734 3.810535 4.160796 4.415131 16 C 4.020131 5.018145 4.043306 3.367676 3.890257 17 H 4.429355 5.327966 4.464750 4.056432 4.689395 18 C 4.020540 5.018402 4.044058 2.744031 2.629494 19 H 4.429920 5.328296 4.465873 3.119007 2.735887 20 C 4.622237 5.586062 4.831901 2.942687 2.725649 21 H 5.439569 6.323022 5.759367 3.476093 2.947388 22 C 4.622114 5.586012 4.831616 3.259663 3.415902 23 H 5.439491 6.323059 5.759040 3.921513 3.973792 6 7 8 9 10 6 C 0.000000 7 H 1.068047 0.000000 8 O 2.262152 3.323761 0.000000 9 O 1.407069 2.069210 2.332310 0.000000 10 C 3.085549 3.439481 3.558031 3.011011 0.000000 11 H 4.160868 4.415654 4.583137 3.966181 1.111648 12 H 2.854594 3.318198 3.258360 2.291849 1.111071 13 C 3.405489 4.038057 3.010698 3.559136 1.542793 14 H 3.354223 4.206386 2.291897 3.260229 2.187879 15 H 4.512250 5.105439 3.966166 4.584399 2.174556 16 C 2.744319 2.630114 4.061321 3.144777 1.500056 17 H 3.119437 2.736869 4.750856 3.303636 2.191765 18 C 3.367680 3.890105 3.144697 4.061826 2.573065 19 H 4.056288 4.689030 3.303680 4.751347 3.537790 20 C 3.259472 3.415460 3.837183 4.258085 2.918323 21 H 3.921033 3.972894 4.491907 5.087669 4.003315 22 C 2.942785 2.725699 4.258004 3.837168 2.502560 23 H 3.476249 2.947407 5.087849 4.491771 3.500020 11 12 13 14 15 11 H 0.000000 12 H 1.769024 0.000000 13 C 2.174550 2.187909 0.000000 14 H 2.888173 2.302575 1.111074 0.000000 15 H 2.264023 2.888539 1.111651 1.769063 0.000000 16 C 2.118076 2.138034 2.573050 3.330914 3.301293 17 H 2.540383 2.467910 3.537803 4.195470 4.215441 18 C 3.301661 3.330621 1.500060 2.138055 2.118049 19 H 4.215814 4.195093 2.191773 2.467761 2.540586 20 C 3.635613 3.755581 2.502545 3.277569 3.147663 21 H 4.687626 4.822872 3.500014 4.198401 4.053233 22 C 3.147940 3.277399 2.918276 3.755875 3.635131 23 H 4.053458 4.198260 4.003265 4.823240 4.687049 16 17 18 19 20 16 C 0.000000 17 H 1.089133 0.000000 18 C 2.832817 3.917525 0.000000 19 H 3.917516 4.998825 1.089132 0.000000 20 C 2.437949 3.441736 1.343654 2.131503 0.000000 21 H 3.387748 4.299798 2.131459 2.500613 1.086988 22 C 1.343654 2.131495 2.437939 3.441736 1.460795 23 H 2.131453 2.500590 3.387748 4.299820 2.181067 21 22 23 21 H 0.000000 22 C 2.181067 0.000000 23 H 2.447645 1.086989 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): 1.7938681 0.9960583 0.9445363 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 376.3595647998 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476313626913E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001673452 0.000000027 0.000324435 2 1 0.000191089 -0.000000143 0.000207095 3 1 -0.000042180 0.000000194 -0.000006733 4 6 0.005782460 -0.000024996 -0.003831777 5 1 0.000443394 -0.000000593 -0.000283444 6 6 0.005783620 0.000024344 -0.003832371 7 1 0.000444095 0.000000544 -0.000284020 8 8 0.003615165 -0.000099184 -0.001393105 9 8 0.003608483 0.000099396 -0.001385326 10 6 -0.002291200 -0.000021463 0.001109655 11 1 0.000251775 -0.000010377 0.000306098 12 1 -0.000145245 0.000047803 -0.000389401 13 6 -0.002284662 0.000021650 0.001108750 14 1 -0.000144231 -0.000049040 -0.000390399 15 1 0.000253452 0.000011442 0.000306577 16 6 -0.006577215 -0.000487634 0.003559020 17 1 -0.001015457 -0.000048439 0.000582991 18 6 -0.006580065 0.000489188 0.003560758 19 1 -0.001016106 0.000048811 0.000583178 20 6 -0.000988752 0.000078199 0.000131066 21 1 0.000011774 -0.000007530 -0.000055173 22 6 -0.000986041 -0.000079671 0.000127904 23 1 0.000012394 0.000007474 -0.000055777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580065 RMS 0.001943019 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 = 0.003886418 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.38083 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386529 0.000279 0.395014 2 1 0 3.438274 0.000387 0.077894 3 1 0 2.208636 0.000519 1.476958 4 6 0 0.859234 0.672122 -1.171050 5 1 0 0.372589 1.449728 -1.718033 6 6 0 0.859421 -0.672951 -1.170652 7 1 0 0.372907 -1.451017 -1.717098 8 8 0 1.731746 1.166014 -0.183737 9 8 0 1.732188 -1.166008 -0.183150 10 6 0 -0.766924 -0.770412 1.472289 11 1 0 -1.312203 -1.131298 2.371006 12 1 0 0.272075 -1.148823 1.583775 13 6 0 -0.767530 0.772354 1.471351 14 1 0 0.271142 1.151673 1.582840 15 1 0 -1.313524 1.133910 2.369368 16 6 0 -1.392344 -1.417391 0.272209 17 1 0 -1.297189 -2.501842 0.238015 18 6 0 -1.392926 1.417400 0.270215 19 1 0 -1.298120 2.501831 0.234470 20 6 0 -2.057561 0.729713 -0.673110 21 1 0 -2.570055 1.222192 -1.495572 22 6 0 -2.057337 -0.731298 -0.672024 23 1 0 -2.569815 -1.225156 -1.493670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098513 0.000000 3 H 1.096470 1.862629 0.000000 4 C 2.288354 2.943218 3.046946 0.000000 5 H 3.259115 3.837235 3.959703 1.068029 0.000000 6 C 2.288364 2.943252 3.046929 1.345073 2.245529 7 H 3.259134 3.837322 3.959653 2.245529 2.900746 8 O 1.456926 2.083116 2.084157 1.407122 2.069267 9 O 1.456936 2.083111 2.084166 2.262016 3.323620 10 C 3.420344 4.496905 3.073811 3.422358 4.050391 11 H 4.343458 5.395007 3.804818 4.529197 5.120592 12 H 2.684120 3.689603 2.254476 3.354051 4.202917 13 C 3.420920 4.497382 3.074626 3.104624 3.454111 14 H 2.685424 3.690670 2.256158 2.856525 3.315855 15 H 4.344374 5.395860 3.806125 4.179555 4.432783 16 C 4.037914 5.038127 4.053263 3.393916 3.911065 17 H 4.455899 5.358302 4.481919 4.087747 4.714785 18 C 4.038327 5.038393 4.054014 2.775771 2.659176 19 H 4.456476 5.358653 4.483043 3.158718 2.776771 20 C 4.628488 5.594651 4.832696 2.959553 2.741516 21 H 5.443815 6.329978 5.758846 3.488254 2.959800 22 C 4.628360 5.594593 4.832412 3.274904 3.428636 23 H 5.443727 6.329999 5.758515 3.932190 3.982848 6 7 8 9 10 6 C 0.000000 7 H 1.068029 0.000000 8 O 2.262022 3.323626 0.000000 9 O 1.407120 2.069268 2.332022 0.000000 10 C 3.104776 3.454653 3.568687 3.023662 0.000000 11 H 4.179638 4.433329 4.590206 3.974070 1.111423 12 H 2.856273 3.316210 3.257792 2.292215 1.111370 13 C 3.422873 4.050949 3.023354 3.569764 1.542767 14 H 3.355152 4.204039 2.292241 3.259604 2.187285 15 H 4.529699 5.121045 3.974047 4.591441 2.174849 16 C 2.776056 2.659809 4.079437 3.167530 1.499974 17 H 3.159138 2.777755 4.775510 3.337508 2.191452 18 C 3.393926 3.910933 3.167466 4.079935 2.573593 19 H 4.087614 4.714441 3.337573 4.776004 3.538635 20 C 3.274721 3.428216 3.845607 4.265678 2.918708 21 H 3.931724 3.981978 4.497729 5.092666 4.003743 22 C 2.959647 2.741580 4.265603 3.845578 2.502952 23 H 3.488399 2.959822 5.092842 4.497575 3.500588 11 12 13 14 15 11 H 0.000000 12 H 1.769174 0.000000 13 C 2.174843 2.187313 0.000000 14 H 2.887931 2.300496 1.111374 0.000000 15 H 2.265210 2.888278 1.111425 1.769211 0.000000 16 C 2.119721 2.136030 2.573581 3.329418 3.303547 17 H 2.535402 2.470692 3.538646 4.197188 4.214454 18 C 3.303892 3.329139 1.499977 2.136051 2.119696 19 H 4.214809 4.196833 2.191459 2.470549 2.535593 20 C 3.644937 3.748283 2.502941 3.269590 3.158107 21 H 4.698036 4.814748 3.500584 4.189749 4.065025 22 C 3.158362 3.269421 2.918669 3.748573 3.644491 23 H 4.065233 4.189610 4.003702 4.815108 4.697501 16 17 18 19 20 16 C 0.000000 17 H 1.089155 0.000000 18 C 2.834791 3.920543 0.000000 19 H 3.920536 5.003674 1.089154 0.000000 20 C 2.438482 3.442566 1.343323 2.130928 0.000000 21 H 3.388134 4.300459 2.131137 2.499668 1.087028 22 C 1.343323 2.130921 2.438474 3.442566 1.461011 23 H 2.131132 2.499648 3.388135 4.300477 2.181108 21 22 23 21 H 0.000000 22 C 2.181109 0.000000 23 H 2.447349 1.087029 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): 1.7890504 0.9883389 0.9386395 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 375.8553572004 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488457314282E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001581992 0.000000058 0.000269174 2 1 0.000180808 -0.000000116 0.000203158 3 1 -0.000050158 0.000000167 -0.000013481 4 6 0.005127809 -0.000017815 -0.003279444 5 1 0.000407724 -0.000001004 -0.000256424 6 6 0.005128762 0.000017275 -0.003279851 7 1 0.000408312 0.000000951 -0.000256886 8 8 0.003538692 -0.000073097 -0.001439747 9 8 0.003532704 0.000073419 -0.001432942 10 6 -0.002223887 -0.000018847 0.001047495 11 1 0.000194855 -0.000009682 0.000260978 12 1 -0.000153997 0.000042708 -0.000327302 13 6 -0.002217864 0.000018889 0.001046394 14 1 -0.000153120 -0.000043830 -0.000328244 15 1 0.000196408 0.000010605 0.000261334 16 6 -0.005849441 -0.000349425 0.003118530 17 1 -0.000894905 -0.000024354 0.000508289 18 6 -0.005851648 0.000350658 0.003120130 19 1 -0.000895448 0.000024650 0.000508496 20 6 -0.001004135 0.000063846 0.000178025 21 1 -0.000001239 -0.000005256 -0.000041150 22 6 -0.001001593 -0.000065023 0.000175176 23 1 -0.000000633 0.000005222 -0.000041706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851648 RMS 0.001749838 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 = 0.004082119 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.63855 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390682 0.000279 0.395678 2 1 0 3.444139 0.000383 0.084277 3 1 0 2.206905 0.000524 1.476653 4 6 0 0.872248 0.672062 -1.179253 5 1 0 0.384957 1.449648 -1.725669 6 6 0 0.872438 -0.672893 -1.178855 7 1 0 0.385292 -1.450939 -1.724747 8 8 0 1.738822 1.165902 -0.186666 9 8 0 1.739252 -1.165895 -0.186066 10 6 0 -0.772840 -0.770397 1.474984 11 1 0 -1.307335 -1.131889 2.379644 12 1 0 0.268058 -1.147812 1.574315 13 6 0 -0.773431 0.772338 1.474043 14 1 0 0.267155 1.150630 1.573352 15 1 0 -1.308611 1.134531 2.378020 16 6 0 -1.407172 -1.418170 0.280121 17 1 0 -1.323898 -2.503820 0.253164 18 6 0 -1.407759 1.418182 0.278130 19 1 0 -1.324845 2.503819 0.249623 20 6 0 -2.060357 0.729797 -0.672657 21 1 0 -2.570374 1.222082 -1.496819 22 6 0 -2.060127 -0.731385 -0.671578 23 1 0 -2.570115 -1.225047 -1.494934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098519 0.000000 3 H 1.096486 1.862649 0.000000 4 C 2.288523 2.943176 3.047312 0.000000 5 H 3.259404 3.838603 3.959081 1.068019 0.000000 6 C 2.288532 2.943205 3.047297 1.344955 2.245400 7 H 3.259420 3.838678 3.959037 2.245400 2.900587 8 O 1.456957 2.083255 2.084188 1.407144 2.069297 9 O 1.456966 2.083251 2.084195 2.261902 3.323486 10 C 3.430265 4.506782 3.077857 3.439764 4.063653 11 H 4.346637 5.396967 3.801004 4.546489 5.136319 12 H 2.685671 3.691349 2.255513 3.355462 4.201233 13 C 3.430824 4.507246 3.078653 3.123827 3.469692 14 H 2.686929 3.692376 2.257149 2.858671 3.314638 15 H 4.347525 5.397794 3.802274 4.198120 4.450587 16 C 4.055742 5.058248 4.062750 3.419737 3.931832 17 H 4.482067 5.388296 4.498359 4.118386 4.739818 18 C 4.056158 5.058523 4.063497 2.806972 2.688872 19 H 4.482653 5.388668 4.499483 3.197536 2.817175 20 C 4.635222 5.603969 4.833311 2.976600 2.758002 21 H 5.448524 6.337727 5.758136 3.500717 2.972900 22 C 4.635090 5.603905 4.833027 3.290322 3.441866 23 H 5.448425 6.337731 5.757801 3.943163 3.992453 6 7 8 9 10 6 C 0.000000 7 H 1.068018 0.000000 8 O 2.261908 3.323490 0.000000 9 O 1.407142 2.069298 2.331797 0.000000 10 C 3.123989 3.470257 3.580332 3.037452 0.000000 11 H 4.198214 4.451157 4.598354 3.983179 1.111202 12 H 2.858456 3.315032 3.258446 2.294271 1.111655 13 C 3.440268 4.064217 3.037147 3.581380 1.542736 14 H 3.356523 4.202329 2.294275 3.260201 2.186690 15 H 4.546989 5.136794 3.983145 4.599561 2.175149 16 C 2.807253 2.689516 4.097877 3.190761 1.499895 17 H 3.197947 2.818159 4.800058 3.371328 2.191178 18 C 3.419751 3.931718 3.190713 4.098367 2.573997 19 H 4.118264 4.739495 3.371412 4.800553 3.539309 20 C 3.290146 3.441468 3.854884 4.274043 2.919014 21 H 3.942712 3.991611 4.504311 5.098370 4.004087 22 C 2.976690 2.758078 4.273973 3.854841 2.503269 23 H 3.500849 2.972923 5.098542 4.504139 3.501045 11 12 13 14 15 11 H 0.000000 12 H 1.769370 0.000000 13 C 2.175143 2.186717 0.000000 14 H 2.887736 2.298443 1.111660 0.000000 15 H 2.266421 2.888064 1.111204 1.769404 0.000000 16 C 2.121302 2.134111 2.573987 3.327846 3.305628 17 H 2.530688 2.473564 3.539318 4.198732 4.213412 18 C 3.305950 3.327579 1.499898 2.134133 2.121279 19 H 4.213747 4.198399 2.191184 2.473427 2.530866 20 C 3.653691 3.741098 2.503260 3.261744 3.167895 21 H 4.707803 4.806761 3.501042 4.181223 4.076037 22 C 3.168131 3.261578 2.918983 3.741381 3.653281 23 H 4.076229 4.181086 4.004054 4.807112 4.707310 16 17 18 19 20 16 C 0.000000 17 H 1.089172 0.000000 18 C 2.836353 3.922978 0.000000 19 H 3.922971 5.007640 1.089171 0.000000 20 C 2.438893 3.443225 1.343040 2.130430 0.000000 21 H 3.388434 4.300987 2.130862 2.498849 1.087062 22 C 1.343039 2.130424 2.438887 3.443224 1.461182 23 H 2.130857 2.498833 3.388434 4.301001 2.181148 21 22 23 21 H 0.000000 22 C 2.181148 0.000000 23 H 2.447130 1.087062 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): 1.7845214 0.9804711 0.9325585 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 375.3451230522 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000267 0.000000 0.000193 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499318434503E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001495100 0.000000093 0.000220245 2 1 0.000169881 -0.000000093 0.000197022 3 1 -0.000054772 0.000000146 -0.000019571 4 6 0.004536795 -0.000012708 -0.002794589 5 1 0.000371045 -0.000001190 -0.000228392 6 6 0.004537518 0.000012268 -0.002794803 7 1 0.000371523 0.000001136 -0.000228750 8 8 0.003440410 -0.000050506 -0.001453378 9 8 0.003435115 0.000050893 -0.001447468 10 6 -0.002146227 -0.000017070 0.000980588 11 1 0.000143354 -0.000008789 0.000221190 12 1 -0.000158665 0.000037992 -0.000270352 13 6 -0.002140726 0.000016981 0.000979356 14 1 -0.000157910 -0.000039003 -0.000271236 15 1 0.000144783 0.000009582 0.000221443 16 6 -0.005175871 -0.000245346 0.002711751 17 1 -0.000780839 -0.000006701 0.000437798 18 6 -0.005177562 0.000246309 0.002713211 19 1 -0.000781288 0.000006929 0.000438015 20 6 -0.001023732 0.000052783 0.000224191 21 1 -0.000013557 -0.000003774 -0.000028717 22 6 -0.001021393 -0.000053691 0.000221666 23 1 -0.000012982 0.000003759 -0.000029218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177562 RMS 0.001574531 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 = 0.004214415 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.89626 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395077 0.000279 0.396280 2 1 0 3.450366 0.000380 0.091153 3 1 0 2.204851 0.000529 1.476165 4 6 0 0.885135 0.672013 -1.187067 5 1 0 0.397502 1.449558 -1.733228 6 6 0 0.885326 -0.672845 -1.186670 7 1 0 0.397853 -1.450850 -1.732318 8 8 0 1.746496 1.165822 -0.189946 9 8 0 1.746915 -1.165814 -0.189334 10 6 0 -0.779216 -0.770382 1.477801 11 1 0 -1.303557 -1.132480 2.387883 12 1 0 0.263358 -1.146814 1.565640 13 6 0 -0.779791 0.772322 1.476856 14 1 0 0.262486 1.149600 1.564647 15 1 0 -1.304788 1.135151 2.386271 16 6 0 -1.421827 -1.418775 0.287804 17 1 0 -1.349881 -2.505394 0.267707 18 6 0 -1.422419 1.418790 0.285818 19 1 0 -1.350843 2.505402 0.264171 20 6 0 -2.063550 0.729864 -0.672013 21 1 0 -2.571162 1.221999 -1.497784 22 6 0 -2.063313 -0.731454 -0.670941 23 1 0 -2.570884 -1.224964 -1.495917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098516 0.000000 3 H 1.096511 1.862677 0.000000 4 C 2.288698 2.943696 3.047186 0.000000 5 H 3.259681 3.840372 3.958081 1.068014 0.000000 6 C 2.288706 2.943721 3.047174 1.344857 2.245282 7 H 3.259694 3.840436 3.958043 2.245282 2.900408 8 O 1.456986 2.083373 2.084208 1.407139 2.069302 9 O 1.456994 2.083369 2.084214 2.261801 3.323357 10 C 3.440892 4.517325 3.082038 3.457179 4.077194 11 H 4.350806 5.399826 3.797876 4.563642 5.152095 12 H 2.688391 3.694209 2.256944 3.357399 4.200199 13 C 3.441435 4.517775 3.082815 3.143012 3.485586 14 H 2.689602 3.695195 2.258534 2.861417 3.314240 15 H 4.351666 5.400625 3.799108 4.216515 4.468436 16 C 4.073602 5.078478 4.071783 3.445100 3.952451 17 H 4.507730 5.417789 4.513993 4.148201 4.764319 18 C 4.074021 5.078760 4.072527 2.837581 2.718383 19 H 4.508326 5.418180 4.515116 3.235275 2.856768 20 C 4.642509 5.614074 4.833823 2.993889 2.775052 21 H 5.453770 6.346327 5.757314 3.513548 2.986668 22 C 4.642373 5.614002 4.833538 3.305972 3.455558 23 H 5.453659 6.346314 5.756974 3.954488 4.002586 6 7 8 9 10 6 C 0.000000 7 H 1.068014 0.000000 8 O 2.261806 3.323360 0.000000 9 O 1.407137 2.069303 2.331637 0.000000 10 C 3.143186 3.486172 3.592978 3.052383 0.000000 11 H 4.216622 4.469028 4.607627 3.993562 1.110989 12 H 2.861241 3.314672 3.260378 2.298094 1.111925 13 C 3.457671 4.077762 3.052081 3.593996 1.542704 14 H 3.358419 4.201267 2.298075 3.262073 2.186096 15 H 4.564138 5.152588 3.993516 4.608804 2.175454 16 C 2.837858 2.719036 4.116632 3.214433 1.499819 17 H 3.235676 2.857750 4.824399 3.404923 2.190948 18 C 3.445118 3.952353 3.214400 4.117114 2.574297 19 H 4.148089 4.764015 3.405027 4.824894 3.539833 20 C 3.305803 3.455180 3.865087 4.283249 2.919238 21 H 3.954053 4.001772 4.511737 5.104849 4.004343 22 C 2.993974 2.775138 4.283183 3.865030 2.503500 23 H 3.513667 2.986688 5.105016 4.511546 3.501388 11 12 13 14 15 11 H 0.000000 12 H 1.769608 0.000000 13 C 2.175448 2.186121 0.000000 14 H 2.887576 2.296414 1.111929 0.000000 15 H 2.267632 2.887885 1.110991 1.769639 0.000000 16 C 2.122801 2.132294 2.574289 3.326227 3.307537 17 H 2.526298 2.476471 3.539840 4.200090 4.212353 18 C 3.307837 3.325975 1.499821 2.132316 2.122779 19 H 4.212668 4.199779 2.190952 2.476341 2.526463 20 C 3.661813 3.734101 2.503493 3.254115 3.176960 21 H 4.716864 4.798994 3.501387 4.172923 4.086212 22 C 3.177177 3.253954 2.919213 3.734375 3.661437 23 H 4.086389 4.172789 4.004316 4.799332 4.716411 16 17 18 19 20 16 C 0.000000 17 H 1.089183 0.000000 18 C 2.837566 3.924896 0.000000 19 H 3.924891 5.010797 1.089182 0.000000 20 C 2.439202 3.443732 1.342798 2.130007 0.000000 21 H 3.388656 4.301389 2.130628 2.498157 1.087090 22 C 1.342798 2.130002 2.439197 3.443732 1.461318 23 H 2.130623 2.498144 3.388656 4.301400 2.181183 21 22 23 21 H 0.000000 22 C 2.181183 0.000000 23 H 2.446964 1.087091 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): 1.7802849 0.9724597 0.9262862 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 374.8285891103 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000296 0.000000 0.000200 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509013780774E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.42D-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=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001412977 0.000000127 0.000176714 2 1 0.000158461 -0.000000072 0.000188686 3 1 -0.000056128 0.000000128 -0.000024974 4 6 0.004005746 -0.000009040 -0.002370962 5 1 0.000334613 -0.000001223 -0.000200551 6 6 0.004006255 0.000008687 -0.002371006 7 1 0.000334985 0.000001172 -0.000200810 8 8 0.003320696 -0.000032118 -0.001436969 9 8 0.003316066 0.000032540 -0.001431869 10 6 -0.002057519 -0.000015626 0.000910046 11 1 0.000097718 -0.000007829 0.000186427 12 1 -0.000159550 0.000033567 -0.000218886 13 6 -0.002052543 0.000015424 0.000908741 14 1 -0.000158906 -0.000034471 -0.000219710 15 1 0.000099025 0.000008502 0.000186596 16 6 -0.004555621 -0.000168503 0.002338747 17 1 -0.000674490 0.000005288 0.000372380 18 6 -0.004556897 0.000169240 0.002340079 19 1 -0.000674861 -0.000005115 0.000372602 20 6 -0.001045951 0.000043817 0.000266369 21 1 -0.000025385 -0.000002819 -0.000017691 22 6 -0.001043837 -0.000044494 0.000264178 23 1 -0.000024856 0.000002818 -0.000018135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556897 RMS 0.001415523 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 = 0.004268466 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.15397 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399736 0.000280 0.396815 2 1 0 3.456952 0.000378 0.098475 3 1 0 2.202544 0.000534 1.475484 4 6 0 0.897893 0.671972 -1.194490 5 1 0 0.410141 1.449463 -1.740623 6 6 0 0.898085 -0.672805 -1.194092 7 1 0 0.410505 -1.450757 -1.739722 8 8 0 1.754774 1.165773 -0.193554 9 8 0 1.755182 -1.165765 -0.192929 10 6 0 -0.786049 -0.770368 1.480725 11 1 0 -1.300954 -1.133061 2.395698 12 1 0 0.257991 -1.145828 1.557835 13 6 0 -0.786608 0.772307 1.479776 14 1 0 0.257149 1.148583 1.556811 15 1 0 -1.302139 1.135760 2.394097 16 6 0 -1.436258 -1.419236 0.295214 17 1 0 -1.374948 -2.506610 0.281516 18 6 0 -1.436854 1.419252 0.293232 19 1 0 -1.375925 2.506627 0.277986 20 6 0 -2.067204 0.729917 -0.671150 21 1 0 -2.572510 1.221933 -1.498438 22 6 0 -2.066960 -0.731509 -0.670085 23 1 0 -2.572212 -1.224899 -1.496588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098505 0.000000 3 H 1.096545 1.862712 0.000000 4 C 2.288877 2.944755 3.046589 0.000000 5 H 3.259949 3.842550 3.956697 1.068015 0.000000 6 C 2.288883 2.944776 3.046578 1.344777 2.245174 7 H 3.259960 3.842603 3.956665 2.245173 2.900220 8 O 1.457013 2.083468 2.084219 1.407110 2.069286 9 O 1.457020 2.083465 2.084223 2.261713 3.323238 10 C 3.452244 4.528546 3.086422 3.474591 4.090917 11 H 4.356042 5.403665 3.795567 4.580668 5.167826 12 H 2.692323 3.698226 2.258807 3.359935 4.199823 13 C 3.452770 4.528981 3.087180 3.162168 3.501673 14 H 2.693487 3.699171 2.260352 2.864850 3.314666 15 H 4.356871 5.404435 3.796760 4.234760 4.486226 16 C 4.091479 5.098776 4.080399 3.469961 3.972814 17 H 4.532773 5.446628 4.528772 4.177055 4.788121 18 C 4.091899 5.099066 4.081139 2.867540 2.747520 19 H 4.533377 5.447037 4.529894 3.271756 2.895239 20 C 4.650427 5.625020 4.834334 3.011485 2.792625 21 H 5.459639 6.355843 5.756489 3.526831 3.001105 22 C 4.650287 5.624940 4.834048 3.321914 3.469686 23 H 5.459515 6.355812 5.756143 3.966233 4.013251 6 7 8 9 10 6 C 0.000000 7 H 1.068014 0.000000 8 O 2.261717 3.323240 0.000000 9 O 1.407108 2.069286 2.331538 0.000000 10 C 3.162353 3.502278 3.606610 3.068438 0.000000 11 H 4.234880 4.486839 4.618045 4.005250 1.110788 12 H 2.864713 3.315136 3.263621 2.303726 1.112177 13 C 3.475070 4.091486 3.068138 3.607597 1.542675 14 H 3.360911 4.200859 2.303683 3.265256 2.185503 15 H 4.581156 5.168334 4.005190 4.619191 2.175757 16 C 2.867813 2.748180 4.135680 3.238490 1.499745 17 H 3.272147 2.896217 4.848428 3.438122 2.190763 18 C 3.469982 3.972731 3.238472 4.136152 2.574514 19 H 4.176951 4.787835 3.438242 4.848922 3.540230 20 C 3.321752 3.469326 3.876285 4.293360 2.919380 21 H 3.965815 4.012464 4.520095 5.112179 4.004512 22 C 3.011565 2.792718 4.293299 3.876213 2.503643 23 H 3.526935 3.001121 5.112340 4.519885 3.501624 11 12 13 14 15 11 H 0.000000 12 H 1.769884 0.000000 13 C 2.175751 2.185526 0.000000 14 H 2.887441 2.294411 1.112181 0.000000 15 H 2.268821 2.887729 1.110789 1.769912 0.000000 16 C 2.124202 2.130597 2.574508 3.324597 3.309274 17 H 2.522277 2.479357 3.540236 4.201256 4.211313 18 C 3.309552 3.324358 1.499748 2.130619 2.124182 19 H 4.211609 4.200967 2.190766 2.479235 2.522428 20 C 3.669248 3.727375 2.503638 3.246799 3.185243 21 H 4.725161 4.791538 3.501623 4.164960 4.095497 22 C 3.185441 3.246643 2.919361 3.727639 3.668904 23 H 4.095659 4.164830 4.004492 4.791862 4.724746 16 17 18 19 20 16 C 0.000000 17 H 1.089188 0.000000 18 C 2.838489 3.926368 0.000000 19 H 3.926364 5.013238 1.089187 0.000000 20 C 2.439428 3.444111 1.342593 2.129654 0.000000 21 H 3.388809 4.301677 2.130430 2.497586 1.087115 22 C 1.342593 2.129650 2.439424 3.444110 1.461426 23 H 2.130426 2.497575 3.388809 4.301686 2.181212 21 22 23 21 H 0.000000 22 C 2.181212 0.000000 23 H 2.446832 1.087115 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): 1.7763457 0.9643124 0.9198191 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 374.3056777813 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517653770551E-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=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001335696 0.000000158 0.000137685 2 1 0.000146753 -0.000000054 0.000178223 3 1 -0.000054436 0.000000112 -0.000029638 4 6 0.003530459 -0.000006394 -0.002002239 5 1 0.000299363 -0.000001157 -0.000173770 6 6 0.003530758 0.000006117 -0.002002128 7 1 0.000299641 0.000001111 -0.000173947 8 8 0.003180832 -0.000018020 -0.001394042 9 8 0.003176833 0.000018451 -0.001389666 10 6 -0.001957635 -0.000014203 0.000836710 11 1 0.000058246 -0.000006867 0.000156304 12 1 -0.000157062 0.000029361 -0.000173157 13 6 -0.001953162 0.000013914 0.000835391 14 1 -0.000156515 -0.000030164 -0.000173920 15 1 0.000059430 0.000007432 0.000156410 16 6 -0.003988014 -0.000112976 0.001999556 17 1 -0.000576737 0.000012501 0.000312645 18 6 -0.003988969 0.000113526 0.002000762 19 1 -0.000577040 -0.000012378 0.000312863 20 6 -0.001068679 0.000036161 0.000302118 21 1 -0.000036714 -0.000002189 -0.000008005 22 6 -0.001066810 -0.000036641 0.000300232 23 1 -0.000036237 0.000002199 -0.000008390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988969 RMS 0.001271296 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 = 0.004234960 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.41167 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404686 0.000280 0.397273 2 1 0 3.463897 0.000375 0.106168 3 1 0 2.200079 0.000538 1.474603 4 6 0 0.910520 0.671939 -1.201516 5 1 0 0.422797 1.449367 -1.747773 6 6 0 0.910713 -0.672772 -1.201119 7 1 0 0.423172 -1.450663 -1.746878 8 8 0 1.763646 1.165753 -0.197455 9 8 0 1.764043 -1.165743 -0.196818 10 6 0 -0.793325 -0.770357 1.483735 11 1 0 -1.299586 -1.133620 2.403067 12 1 0 0.251987 -1.144860 1.550971 13 6 0 -0.793868 0.772294 1.482781 14 1 0 0.251173 1.147583 1.549914 15 1 0 -1.300722 1.136346 2.401475 16 6 0 -1.450414 -1.419578 0.302307 17 1 0 -1.398928 -2.507518 0.294476 18 6 0 -1.451013 1.419596 0.300328 19 1 0 -1.399917 2.507542 0.290953 20 6 0 -2.071385 0.729959 -0.670048 21 1 0 -2.574517 1.221878 -1.498745 22 6 0 -2.071135 -0.731552 -0.668990 23 1 0 -2.574199 -1.224844 -1.496913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098486 0.000000 3 H 1.096587 1.862753 0.000000 4 C 2.289057 2.946315 3.045547 0.000000 5 H 3.260208 3.845122 3.954938 1.068019 0.000000 6 C 2.289063 2.946332 3.045537 1.344711 2.245076 7 H 3.260217 3.845166 3.954911 2.245076 2.900030 8 O 1.457038 2.083542 2.084221 1.407059 2.069250 9 O 1.457044 2.083540 2.084224 2.261635 3.323131 10 C 3.464326 4.540447 3.091089 3.491974 4.104725 11 H 4.362404 5.408554 3.794208 4.597568 5.183425 12 H 2.697494 3.703429 2.261157 3.363125 4.200107 13 C 3.464834 4.540868 3.091826 3.181267 3.517837 14 H 2.698611 3.704333 2.262656 2.869032 3.315911 15 H 4.363201 5.409294 3.795360 4.252860 4.503860 16 C 4.109357 5.119101 4.088656 3.494272 3.992817 17 H 4.557093 5.474674 4.542675 4.204817 4.811070 18 C 4.109777 5.119397 4.089391 2.896786 2.776107 19 H 4.557704 5.475100 4.543794 3.306815 2.932307 20 C 4.659057 5.636857 4.834975 3.029453 2.810691 21 H 5.466228 6.366338 5.755800 3.540659 3.016233 22 C 4.658913 5.636769 4.834688 3.338209 3.484233 23 H 5.466092 6.366289 5.755449 3.978481 4.024465 6 7 8 9 10 6 C 0.000000 7 H 1.068018 0.000000 8 O 2.261639 3.323133 0.000000 9 O 1.407057 2.069251 2.331496 0.000000 10 C 3.181464 3.518458 3.621191 3.085567 0.000000 11 H 4.252994 4.504493 4.629602 4.018240 1.110599 12 H 2.868934 3.316418 3.268185 2.311172 1.112408 13 C 3.492439 4.105292 3.085267 3.622147 1.542652 14 H 3.364055 4.201108 2.311104 3.269759 2.184914 15 H 4.598047 5.183943 4.018165 4.630716 2.176055 16 C 2.897055 2.776770 4.154982 3.262866 1.499676 17 H 3.307195 2.933278 4.872042 3.470752 2.190621 18 C 3.494296 3.992745 3.262860 4.155445 2.574665 19 H 4.204723 4.810800 3.470889 4.872534 3.540523 20 C 3.338054 3.483890 3.888537 4.304433 2.919446 21 H 3.978079 4.023703 4.529477 5.120435 4.004602 22 C 3.029527 2.810789 4.304376 3.888452 2.503703 23 H 3.540747 3.016241 5.120590 4.529248 3.501762 11 12 13 14 15 11 H 0.000000 12 H 1.770190 0.000000 13 C 2.176049 2.184935 0.000000 14 H 2.887319 2.292443 1.112412 0.000000 15 H 2.269967 2.887588 1.110601 1.770216 0.000000 16 C 2.125492 2.129038 2.574660 3.322986 3.310840 17 H 2.518655 2.482164 3.540527 4.202228 4.210325 18 C 3.311096 3.322763 1.499678 2.129060 2.125473 19 H 4.210600 4.201960 2.190624 2.482050 2.518794 20 C 3.675954 3.721012 2.503700 3.239895 3.192699 21 H 4.732649 4.784490 3.501762 4.157448 4.103850 22 C 3.192880 3.239745 2.919432 3.721263 3.675640 23 H 4.103999 4.157321 4.004586 4.784798 4.732271 16 17 18 19 20 16 C 0.000000 17 H 1.089186 0.000000 18 C 2.839174 3.927464 0.000000 19 H 3.927461 5.015061 1.089186 0.000000 20 C 2.439587 3.444381 1.342420 2.129365 0.000000 21 H 3.388906 4.301866 2.130262 2.497126 1.087137 22 C 1.342419 2.129362 2.439584 3.444380 1.461512 23 H 2.130259 2.497116 3.388906 4.301872 2.181234 21 22 23 21 H 0.000000 22 C 2.181233 0.000000 23 H 2.446723 1.087137 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): 1.7727108 0.9560403 0.9131582 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 373.7765587532 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000356 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525341888728E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 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 6 0.001263269 0.000000185 0.000102362 2 1 0.000135016 -0.000000038 0.000165796 3 1 -0.000050011 0.000000097 -0.000033481 4 6 0.003106425 -0.000004469 -0.001682247 5 1 0.000265965 -0.000001033 -0.000148661 6 6 0.003106542 0.000004254 -0.001682004 7 1 0.000266161 0.000000992 -0.000148767 8 8 0.003022967 -0.000007902 -0.001328584 9 8 0.003019539 0.000008331 -0.001324848 10 6 -0.001847125 -0.000012640 0.000761287 11 1 0.000025098 -0.000005944 0.000130388 12 1 -0.000151700 0.000025342 -0.000133339 13 6 -0.001843137 0.000012283 0.000759999 14 1 -0.000151236 -0.000026051 -0.000134040 15 1 0.000026161 0.000006413 0.000130447 16 6 -0.003472495 -0.000073844 0.001694044 17 1 -0.000488182 0.000015890 0.000258989 18 6 -0.003473206 0.000074239 0.001695133 19 1 -0.000488427 -0.000015807 0.000259198 20 6 -0.001089446 0.000029334 0.000329772 21 1 -0.000047388 -0.000001751 0.000000359 22 6 -0.001087824 -0.000029650 0.000328168 23 1 -0.000046966 0.000001768 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473206 RMS 0.001140446 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 = 0.004113263 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.66937 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409953 0.000281 0.397642 2 1 0 3.471195 0.000374 0.114132 3 1 0 2.197579 0.000543 1.473516 4 6 0 0.923015 0.671911 -1.208140 5 1 0 0.435406 1.449273 -1.754605 6 6 0 0.923208 -0.672746 -1.207741 7 1 0 0.435789 -1.450571 -1.753715 8 8 0 1.773090 1.165757 -0.201606 9 8 0 1.773478 -1.165746 -0.200959 10 6 0 -0.801014 -0.770349 1.486804 11 1 0 -1.299478 -1.134149 2.409969 12 1 0 0.245391 -1.143915 1.545090 13 6 0 -0.801541 0.772284 1.485843 14 1 0 0.244606 1.146607 1.544000 15 1 0 -1.300567 1.136899 2.408385 16 6 0 -1.464248 -1.419826 0.309038 17 1 0 -1.421670 -2.508170 0.306489 18 6 0 -1.464850 1.419845 0.307064 19 1 0 -1.422670 2.508200 0.302974 20 6 0 -2.076159 0.729992 -0.668692 21 1 0 -2.577288 1.221831 -1.498675 22 6 0 -2.075902 -0.731586 -0.667640 23 1 0 -2.576950 -1.224796 -1.496859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098459 0.000000 3 H 1.096635 1.862800 0.000000 4 C 2.289238 2.948320 3.044098 0.000000 5 H 3.260457 3.848052 3.952827 1.068025 0.000000 6 C 2.289242 2.948334 3.044089 1.344657 2.244988 7 H 3.260465 3.848088 3.952804 2.244988 2.899844 8 O 1.457061 2.083595 2.084214 1.406991 2.069200 9 O 1.457066 2.083593 2.084216 2.261567 3.323037 10 C 3.477133 4.553023 3.096129 3.509290 4.118518 11 H 4.369928 5.414548 3.793926 4.614330 5.198804 12 H 2.703914 3.709831 2.264055 3.366998 4.201038 13 C 3.477623 4.553428 3.096846 3.200268 3.533958 14 H 2.704982 3.710694 2.265510 2.873996 3.317952 15 H 4.370692 5.415256 3.795037 4.270806 4.521246 16 C 4.127225 5.139412 4.096637 3.517985 4.012360 17 H 4.580608 5.501810 4.555716 4.231378 4.833031 18 C 4.127647 5.139714 4.097367 2.925260 2.803982 19 H 4.581225 5.502251 4.556832 3.340308 2.967727 20 C 4.668484 5.649627 4.835905 3.047855 2.829228 21 H 5.473643 6.377871 5.755416 3.555128 3.032087 22 C 4.668335 5.649533 4.835618 3.354914 3.499186 23 H 5.473495 6.377805 5.755060 3.991317 4.036256 6 7 8 9 10 6 C 0.000000 7 H 1.068025 0.000000 8 O 2.261570 3.323039 0.000000 9 O 1.406989 2.069200 2.331503 0.000000 10 C 3.200475 3.534593 3.636654 3.103690 0.000000 11 H 4.270954 4.521896 4.642259 4.032493 1.110428 12 H 2.873937 3.318494 3.274049 2.320390 1.112616 13 C 3.509739 4.119079 3.103391 3.637579 1.542634 14 H 3.367882 4.202001 2.320296 3.275562 2.184334 15 H 4.614797 5.199328 4.032401 4.643339 2.176341 16 C 2.925525 2.804646 4.174489 3.287480 1.499610 17 H 3.340677 2.968688 4.895139 3.502652 2.190520 18 C 3.518010 4.012297 3.287486 4.174941 2.574765 19 H 4.231290 4.832774 3.502804 4.895629 3.540733 20 C 3.354765 3.498858 3.901894 4.316514 2.919448 21 H 3.990931 4.035518 4.539969 5.129693 4.004624 22 C 3.047923 2.829327 4.316462 3.901796 2.503691 23 H 3.555201 3.032086 5.129842 4.539721 3.501816 11 12 13 14 15 11 H 0.000000 12 H 1.770518 0.000000 13 C 2.176335 2.184353 0.000000 14 H 2.887203 2.290523 1.112620 0.000000 15 H 2.271048 2.887452 1.110429 1.770541 0.000000 16 C 2.126657 2.127632 2.574761 3.321429 3.312233 17 H 2.515451 2.484837 3.540737 4.203011 4.209413 18 C 3.312468 3.321220 1.499612 2.127654 2.126640 19 H 4.209668 4.202764 2.190522 2.484731 2.515577 20 C 3.681902 3.715098 2.503689 3.233500 3.199299 21 H 4.739297 4.777947 3.501816 4.150495 4.111246 22 C 3.199464 3.233356 2.919437 3.715336 3.681618 23 H 4.111382 4.150374 4.004612 4.778238 4.738954 16 17 18 19 20 16 C 0.000000 17 H 1.089180 0.000000 18 C 2.839672 3.928252 0.000000 19 H 3.928250 5.016371 1.089179 0.000000 20 C 2.439693 3.444564 1.342273 2.129133 0.000000 21 H 3.388957 4.301973 2.130122 2.496763 1.087156 22 C 1.342272 2.129130 2.439691 3.444564 1.461578 23 H 2.130119 2.496755 3.388957 4.301978 2.181249 21 22 23 21 H 0.000000 22 C 2.181248 0.000000 23 H 2.446627 1.087156 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): 1.7693886 0.9476583 0.9063092 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 373.2416901518 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000384 0.000000 0.000223 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532174402645E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195675 0.000000208 0.000070131 2 1 0.000123547 -0.000000026 0.000151657 3 1 -0.000043247 0.000000086 -0.000036401 4 6 0.002729056 -0.000003050 -0.001405197 5 1 0.000234858 -0.000000879 -0.000125592 6 6 0.002729021 0.000002891 -0.001404851 7 1 0.000234988 0.000000843 -0.000125646 8 8 0.002849999 -0.000001226 -0.001244941 9 8 0.002847082 0.000001638 -0.001241757 10 6 -0.001727238 -0.000010929 0.000684461 11 1 -0.000001719 -0.000005078 0.000108211 12 1 -0.000144024 0.000021519 -0.000099523 13 6 -0.001723709 0.000010522 0.000683236 14 1 -0.000143633 -0.000022138 -0.000100161 15 1 -0.000000770 0.000005464 0.000108236 16 6 -0.003008486 -0.000047085 0.001421819 17 1 -0.000409177 0.000016421 0.000211601 18 6 -0.003009013 0.000047356 0.001422801 19 1 -0.000409376 -0.000016369 0.000211796 20 6 -0.001105635 0.000023113 0.000348481 21 1 -0.000057156 -0.000001422 0.000007395 22 6 -0.001104252 -0.000023305 0.000347127 23 1 -0.000056791 0.000001446 0.000007117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009013 RMS 0.001021718 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 = 0.003915995 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.92707 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415569 0.000282 0.397906 2 1 0 3.478841 0.000372 0.122237 3 1 0 2.195194 0.000548 1.472223 4 6 0 0.935371 0.671889 -1.214351 5 1 0 0.447908 1.449183 -1.761058 6 6 0 0.935564 -0.672724 -1.213950 7 1 0 0.448297 -1.450483 -1.760171 8 8 0 1.783075 1.165781 -0.205957 9 8 0 1.783453 -1.165768 -0.205299 10 6 0 -0.809074 -0.770345 1.489895 11 1 0 -1.300619 -1.134637 2.416386 12 1 0 0.238265 -1.143003 1.540202 13 6 0 -0.809585 0.772277 1.488929 14 1 0 0.237506 1.145664 1.539078 15 1 0 -1.301660 1.137411 2.414808 16 6 0 -1.477719 -1.420001 0.315371 17 1 0 -1.443057 -2.508617 0.317479 18 6 0 -1.478324 1.420022 0.313400 19 1 0 -1.444069 2.508652 0.313973 20 6 0 -2.081584 0.730017 -0.667075 21 1 0 -2.580922 1.221788 -1.498200 22 6 0 -2.081321 -0.731613 -0.666030 23 1 0 -2.580566 -1.224752 -1.496400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098426 0.000000 3 H 1.096687 1.862851 0.000000 4 C 2.289414 2.950701 3.042291 0.000000 5 H 3.260695 3.851286 3.950400 1.068033 0.000000 6 C 2.289418 2.950714 3.042284 1.344612 2.244911 7 H 3.260701 3.851316 3.950380 2.244910 2.899666 8 O 1.457081 2.083629 2.084202 1.406908 2.069137 9 O 1.457086 2.083627 2.084203 2.261506 3.322956 10 C 3.490649 4.566257 3.101647 3.526482 4.132191 11 H 4.378625 5.421679 3.794838 4.630922 5.213877 12 H 2.711567 3.717427 2.267576 3.371550 4.202582 13 C 3.491121 4.566648 3.102344 3.219110 3.549916 14 H 2.712588 3.718250 2.268987 2.879731 3.320736 15 H 4.379355 5.422355 3.795907 4.288569 4.538287 16 C 4.145083 5.159675 4.104456 3.541053 4.031354 17 H 4.603264 5.527949 4.567955 4.256647 4.853890 18 C 4.145504 5.159983 4.105180 2.952906 2.831006 19 H 4.603886 5.528405 4.569066 3.372122 3.001300 20 C 4.678791 5.663366 4.837308 3.066742 2.848214 21 H 5.481991 6.390493 5.755530 3.570334 3.048707 22 C 4.678638 5.663265 4.837020 3.372077 3.514535 23 H 5.481831 6.390409 5.755169 4.004824 4.048657 6 7 8 9 10 6 C 0.000000 7 H 1.068033 0.000000 8 O 2.261509 3.322958 0.000000 9 O 1.406907 2.069138 2.331549 0.000000 10 C 3.219328 3.550563 3.652908 3.122697 0.000000 11 H 4.288732 4.538952 4.655940 4.047925 1.110275 12 H 2.879712 3.321312 3.281157 2.331286 1.112800 13 C 3.526915 4.132744 3.122398 3.653802 1.542623 14 H 3.372386 4.203505 2.331166 3.282608 2.183768 15 H 4.631377 5.214402 4.047815 4.656985 2.176611 16 C 2.953165 2.831667 4.194143 3.312246 1.499549 17 H 3.372480 3.002249 4.917633 3.533682 2.190452 18 C 3.541079 4.031298 3.312264 4.194585 2.574828 19 H 4.256566 4.853645 3.533849 4.918119 3.540880 20 C 3.371933 3.514219 3.916390 4.329636 2.919398 21 H 4.004454 4.047942 4.551649 5.140018 4.004591 22 C 3.066803 2.848313 4.329587 3.916279 2.503622 23 H 3.570390 3.048695 5.140161 4.551383 3.501804 11 12 13 14 15 11 H 0.000000 12 H 1.770856 0.000000 13 C 2.176606 2.183785 0.000000 14 H 2.887087 2.288668 1.112804 0.000000 15 H 2.272048 2.887316 1.110276 1.770877 0.000000 16 C 2.127689 2.126392 2.574826 3.319954 3.313456 17 H 2.512671 2.487327 3.540882 4.203614 4.208598 18 C 3.313670 3.319761 1.499551 2.126412 2.127673 19 H 4.208833 4.203387 2.190454 2.487230 2.512786 20 C 3.687082 3.709713 2.503621 3.227701 3.205036 21 H 4.745092 4.771995 3.501805 4.144200 4.117677 22 C 3.205185 3.227565 2.919391 3.709936 3.686825 23 H 4.117800 4.144085 4.004584 4.772267 4.744783 16 17 18 19 20 16 C 0.000000 17 H 1.089169 0.000000 18 C 2.840024 3.928799 0.000000 19 H 3.928797 5.017270 1.089169 0.000000 20 C 2.439760 3.444679 1.342148 2.128948 0.000000 21 H 3.388974 4.302017 2.130004 2.496483 1.087174 22 C 1.342147 2.128947 2.439758 3.444679 1.461630 23 H 2.130002 2.496476 3.388974 4.302020 2.181258 21 22 23 21 H 0.000000 22 C 2.181258 0.000000 23 H 2.446541 1.087174 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): 1.7663896 0.9391851 0.8992821 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 372.7018409418 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538240241618E-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=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-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 6 0.001132837 0.000000222 0.000040540 2 1 0.000112652 -0.000000016 0.000136142 3 1 -0.000034617 0.000000077 -0.000038289 4 6 0.002393854 -0.000001998 -0.001165781 5 1 0.000206284 -0.000000715 -0.000104753 6 6 0.002393708 0.000001886 -0.001165372 7 1 0.000206359 0.000000684 -0.000104763 8 8 0.002665446 0.000002671 -0.001147628 9 8 0.002662983 -0.000002275 -0.001144919 10 6 -0.001599824 -0.000009137 0.000606930 11 1 -0.000022362 -0.000004267 0.000089300 12 1 -0.000134628 0.000017942 -0.000071663 13 6 -0.001596718 0.000008696 0.000605792 14 1 -0.000134298 -0.000018479 -0.000072240 15 1 -0.000021520 0.000004584 0.000089302 16 6 -0.002595137 -0.000029470 0.001182142 17 1 -0.000339861 0.000015026 0.000170506 18 6 -0.002595523 0.000029633 0.001183024 19 1 -0.000340022 -0.000014997 0.000170685 20 6 -0.001114790 0.000017472 0.000358081 21 1 -0.000065756 -0.000001147 0.000013126 22 6 -0.001113621 -0.000017567 0.000356946 23 1 -0.000065446 0.000001175 0.000012892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665446 RMS 0.000914014 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 = 0.003669215 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.18476 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421570 0.000283 0.398047 2 1 0 3.486831 0.000372 0.130330 3 1 0 2.193098 0.000553 1.470727 4 6 0 0.947583 0.671870 -1.220137 5 1 0 0.460254 1.449099 -1.767075 6 6 0 0.947775 -0.672706 -1.219733 7 1 0 0.460647 -1.450401 -1.766188 8 8 0 1.793557 1.165819 -0.210446 9 8 0 1.793925 -1.165804 -0.209778 10 6 0 -0.817447 -0.770343 1.492965 11 1 0 -1.302953 -1.135078 2.422304 12 1 0 0.230682 -1.142132 1.536273 13 6 0 -0.817942 0.772273 1.491993 14 1 0 0.229949 1.144764 1.535114 15 1 0 -1.303946 1.137873 2.420732 16 6 0 -1.490800 -1.420123 0.321273 17 1 0 -1.463020 -2.508908 0.327401 18 6 0 -1.491406 1.420144 0.319306 19 1 0 -1.464042 2.508947 0.323904 20 6 0 -2.087709 0.730037 -0.665200 21 1 0 -2.585513 1.221749 -1.497301 22 6 0 -2.087441 -0.731633 -0.664160 23 1 0 -2.585139 -1.224712 -1.495516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.096741 1.862903 0.000000 4 C 2.289582 2.953380 3.040185 0.000000 5 H 3.260917 3.854754 3.947708 1.068043 0.000000 6 C 2.289585 2.953390 3.040178 1.344577 2.244842 7 H 3.260922 3.854777 3.947692 2.244842 2.899500 8 O 1.457099 2.083644 2.084184 1.406816 2.069067 9 O 1.457103 2.083643 2.084184 2.261453 3.322886 10 C 3.504846 4.580129 3.107758 3.543478 4.145637 11 H 4.388477 5.429955 3.797042 4.647294 5.228553 12 H 2.720415 3.726190 2.271806 3.376735 4.204674 13 C 3.505299 4.580505 3.108435 3.237716 3.565586 14 H 2.721389 3.726973 2.273173 2.886180 3.324171 15 H 4.389172 5.430598 3.798069 4.306096 4.554886 16 C 4.162942 5.179872 4.112259 3.563438 4.049721 17 H 4.625048 5.553049 4.579497 4.280565 4.873565 18 C 4.163363 5.180184 4.112977 2.979676 2.857062 19 H 4.625675 5.553518 4.580603 3.402182 3.032884 20 C 4.690057 5.678096 4.839384 3.086152 2.867629 21 H 5.491376 6.404242 5.756357 3.586357 3.066132 22 C 4.689900 5.677988 4.839096 3.389734 3.530264 23 H 5.491205 6.404141 5.755991 4.019078 4.061703 6 7 8 9 10 6 C 0.000000 7 H 1.068043 0.000000 8 O 2.261455 3.322888 0.000000 9 O 1.406814 2.069067 2.331623 0.000000 10 C 3.237943 3.566242 3.669833 3.142449 0.000000 11 H 4.306274 4.555565 4.670532 4.064412 1.110143 12 H 2.886200 3.324779 3.289413 2.343711 1.112959 13 C 3.543893 4.146180 3.142149 3.670697 1.542617 14 H 3.377522 4.205555 2.343564 3.290804 2.183220 15 H 4.647734 5.229077 4.064284 4.671543 2.176861 16 C 2.979929 2.857718 4.213884 3.337081 1.499493 17 H 3.402528 3.033817 4.939453 3.563732 2.190413 18 C 3.563463 4.049670 3.337110 4.214316 2.574865 19 H 4.280490 4.873330 3.563912 4.939935 3.540979 20 C 3.389595 3.529958 3.932039 4.343812 2.919312 21 H 4.018723 4.061008 4.564579 5.151467 4.004521 22 C 3.086206 2.867725 4.343768 3.931917 2.503512 23 H 3.586398 3.066107 5.151604 4.564296 3.501743 11 12 13 14 15 11 H 0.000000 12 H 1.771196 0.000000 13 C 2.176856 2.183236 0.000000 14 H 2.886966 2.286896 1.112962 0.000000 15 H 2.272952 2.887174 1.110144 1.771215 0.000000 16 C 2.128584 2.125324 2.574863 3.318589 3.314511 17 H 2.510308 2.489593 3.540981 4.204050 4.207892 18 C 3.314705 3.318411 1.499495 2.125344 2.128569 19 H 4.208105 4.203844 2.190414 2.489505 2.510411 20 C 3.691500 3.704920 2.503512 3.222564 3.209920 21 H 4.750042 4.766703 3.501745 4.138635 4.123158 22 C 3.210054 3.222438 2.919307 3.705127 3.691270 23 H 4.123269 4.138528 4.004516 4.766955 4.749764 16 17 18 19 20 16 C 0.000000 17 H 1.089157 0.000000 18 C 2.840267 3.929163 0.000000 19 H 3.929162 5.017856 1.089157 0.000000 20 C 2.439798 3.444743 1.342042 2.128804 0.000000 21 H 3.388967 4.302015 2.129905 2.496270 1.087191 22 C 1.342042 2.128803 2.439796 3.444743 1.461670 23 H 2.129903 2.496265 3.388967 4.302018 2.181262 21 22 23 21 H 0.000000 22 C 2.181262 0.000000 23 H 2.446462 1.087191 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): 1.7637263 0.9306428 0.8920913 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 372.1580879428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543620974694E-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 6 0.001074602 0.000000234 0.000013330 2 1 0.000102623 -0.000000009 0.000119650 3 1 -0.000024637 0.000000069 -0.000039057 4 6 0.002096513 -0.000001209 -0.000959215 5 1 0.000180331 -0.000000555 -0.000086182 6 6 0.002096309 0.000001137 -0.000958780 7 1 0.000180360 0.000000529 -0.000086160 8 8 0.002473242 0.000004479 -0.001041176 9 8 0.002471165 -0.000004103 -0.001038873 10 6 -0.001467172 -0.000007384 0.000529520 11 1 -0.000037152 -0.000003516 0.000073203 12 1 -0.000124095 0.000014666 -0.000049583 13 6 -0.001464452 0.000006921 0.000528479 14 1 -0.000123815 -0.000015130 -0.000050100 15 1 -0.000036411 0.000003774 0.000073192 16 6 -0.002231175 -0.000018391 0.000973789 17 1 -0.000280118 0.000012547 0.000135528 18 6 -0.002231458 0.000018470 0.000974580 19 1 -0.000280248 -0.000012534 0.000135688 20 6 -0.001114893 0.000012477 0.000359067 21 1 -0.000072932 -0.000000911 0.000017591 22 6 -0.001113915 -0.000012501 0.000358115 23 1 -0.000072670 0.000000941 0.000017393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473242 RMS 0.000816385 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 = 0.003409575 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.44246 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427994 0.000284 0.398045 2 1 0 3.495166 0.000371 0.138237 3 1 0 2.191489 0.000558 1.469038 4 6 0 0.959639 0.671856 -1.225479 5 1 0 0.472400 1.449022 -1.772605 6 6 0 0.959830 -0.672692 -1.225073 7 1 0 0.472794 -1.450326 -1.771716 8 8 0 1.804482 1.165866 -0.215009 9 8 0 1.804842 -1.165850 -0.214331 10 6 0 -0.826064 -0.770345 1.495964 11 1 0 -1.306374 -1.135467 2.427714 12 1 0 0.222730 -1.141311 1.533222 13 6 0 -0.826543 0.772271 1.494985 14 1 0 0.222022 1.143913 1.532029 15 1 0 -1.307319 1.138282 2.426147 16 6 0 -1.503478 -1.420206 0.326723 17 1 0 -1.481542 -2.509087 0.336241 18 6 0 -1.504086 1.420227 0.324761 19 1 0 -1.482573 2.509129 0.332752 20 6 0 -2.094571 0.730052 -0.663075 21 1 0 -2.591137 1.221714 -1.495967 22 6 0 -2.094298 -0.731648 -0.662041 23 1 0 -2.590746 -1.224675 -1.494196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098343 0.000000 3 H 1.096795 1.862956 0.000000 4 C 2.289739 2.956266 3.037847 0.000000 5 H 3.261122 3.858371 3.944815 1.068053 0.000000 6 C 2.289741 2.956274 3.037842 1.344548 2.244783 7 H 3.261126 3.858390 3.944802 2.244783 2.899348 8 O 1.457115 2.083644 2.084162 1.406718 2.068992 9 O 1.457118 2.083643 2.084162 2.261404 3.322827 10 C 3.519685 4.594611 3.114585 3.560187 4.158742 11 H 4.399430 5.439358 3.800612 4.663373 5.242738 12 H 2.730395 3.736075 2.276839 3.382461 4.207214 13 C 3.520121 4.594972 3.115242 3.255988 3.580837 14 H 2.731321 3.736819 2.278163 2.893228 3.328120 15 H 4.400091 5.439967 3.801596 4.323312 4.570938 16 C 4.180831 5.200001 4.120222 3.585108 4.067400 17 H 4.645992 5.577115 4.590502 4.303108 4.892009 18 C 4.181251 5.200318 4.120935 3.005536 2.882060 19 H 4.646622 5.577597 4.591602 3.430460 3.062397 20 C 4.702354 5.693830 4.842353 3.106105 2.887441 21 H 5.501895 6.419142 5.758124 3.603265 3.084388 22 C 4.702194 5.693716 4.842064 3.407905 3.546351 23 H 5.501713 6.419026 5.757753 4.034138 4.075417 6 7 8 9 10 6 C 0.000000 7 H 1.068053 0.000000 8 O 2.261407 3.322828 0.000000 9 O 1.406716 2.068992 2.331716 0.000000 10 C 3.256224 3.581499 3.687291 3.162783 0.000000 11 H 4.323504 4.571628 4.685888 4.081787 1.110032 12 H 2.893287 3.328759 3.298684 2.357461 1.113091 13 C 3.560584 4.159272 3.162482 3.688124 1.542616 14 H 3.383197 4.208051 2.357287 3.300014 2.182698 15 H 4.663797 5.243257 4.081639 4.686864 2.177086 16 C 3.005784 2.882708 4.233656 3.361907 1.499444 17 H 3.430794 3.063313 4.960556 3.592734 2.190396 18 C 3.585133 4.067351 3.361945 4.234078 2.574885 19 H 4.303038 4.891782 3.592928 4.961035 3.541047 20 C 3.407770 3.546054 3.948837 4.359041 2.919203 21 H 4.033798 4.074740 4.578803 5.164076 4.004426 22 C 3.106151 2.887531 4.359000 3.948704 2.503377 23 H 3.603290 3.084349 5.164207 4.578505 3.501653 11 12 13 14 15 11 H 0.000000 12 H 1.771527 0.000000 13 C 2.177081 2.182711 0.000000 14 H 2.886836 2.285225 1.113095 0.000000 15 H 2.273750 2.887024 1.110033 1.771543 0.000000 16 C 2.129340 2.124433 2.574884 3.317351 3.315406 17 H 2.508341 2.491610 3.541048 4.204338 4.207299 18 C 3.315580 3.317190 1.499445 2.124452 2.129327 19 H 4.207492 4.204152 2.190397 2.491530 2.508433 20 C 3.695185 3.700757 2.503378 3.218131 3.213986 21 H 4.754176 4.762113 3.501655 4.133845 4.127727 22 C 3.214106 3.218014 2.919200 3.700947 3.694980 23 H 4.127826 4.133746 4.004423 4.762343 4.753929 16 17 18 19 20 16 C 0.000000 17 H 1.089144 0.000000 18 C 2.840434 3.929396 0.000000 19 H 3.929395 5.018217 1.089143 0.000000 20 C 2.439815 3.444772 1.341952 2.128692 0.000000 21 H 3.388944 4.301984 2.129821 2.496110 1.087207 22 C 1.341952 2.128691 2.439814 3.444772 1.461700 23 H 2.129819 2.496106 3.388944 4.301985 2.181263 21 22 23 21 H 0.000000 22 C 2.181262 0.000000 23 H 2.446390 1.087207 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): 1.7614132 0.9220558 0.8847545 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 371.6117845073 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548390881883E-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 6 0.001020726 0.000000237 -0.000011619 2 1 0.000093694 -0.000000004 0.000102632 3 1 -0.000013847 0.000000063 -0.000038664 4 6 0.001833054 -0.000000606 -0.000781249 5 1 0.000156950 -0.000000409 -0.000069802 6 6 0.001832800 0.000000568 -0.000780800 7 1 0.000156953 0.000000387 -0.000069760 8 8 0.002277465 0.000004860 -0.000929921 9 8 0.002275726 -0.000004502 -0.000927960 10 6 -0.001331846 -0.000005795 0.000453136 11 1 -0.000046589 -0.000002826 0.000059510 12 1 -0.000112956 0.000011750 -0.000032939 13 6 -0.001329470 0.000005321 0.000452199 14 1 -0.000112716 -0.000012151 -0.000033400 15 1 -0.000045940 0.000003035 0.000059492 16 6 -0.001914620 -0.000011779 0.000795036 17 1 -0.000229596 0.000009683 0.000106337 18 6 -0.001914826 0.000011792 0.000795740 19 1 -0.000229701 -0.000009682 0.000106479 20 6 -0.001104658 0.000008258 0.000352395 21 1 -0.000078490 -0.000000704 0.000020867 22 6 -0.001103844 -0.000008232 0.000351593 23 1 -0.000078271 0.000000735 0.000020701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277465 RMS 0.000728006 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 = 0.003172648 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.70016 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434884 0.000286 0.397877 2 1 0 3.503852 0.000371 0.145766 3 1 0 2.190578 0.000563 1.467170 4 6 0 0.971528 0.671844 -1.230360 5 1 0 0.484303 1.448953 -1.777601 6 6 0 0.971717 -0.672681 -1.229950 7 1 0 0.484697 -1.450259 -1.776708 8 8 0 1.815793 1.165918 -0.219577 9 8 0 1.816145 -1.165900 -0.218889 10 6 0 -0.834846 -0.770348 1.498831 11 1 0 -1.310730 -1.135801 2.432613 12 1 0 0.214504 -1.140546 1.530918 13 6 0 -0.835309 0.772270 1.497846 14 1 0 0.213821 1.143121 1.529690 15 1 0 -1.311628 1.138634 2.431050 16 6 0 -1.515761 -1.420263 0.331712 17 1 0 -1.498665 -2.509191 0.344017 18 6 0 -1.516370 1.420285 0.329754 19 1 0 -1.499704 2.509234 0.340538 20 6 0 -2.102191 0.730063 -0.660719 21 1 0 -2.597848 1.221683 -1.494198 22 6 0 -2.101912 -0.731658 -0.659690 23 1 0 -2.597441 -1.224641 -1.492440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098295 0.000000 3 H 1.096847 1.863008 0.000000 4 C 2.289882 2.959267 3.035353 0.000000 5 H 3.261305 3.862047 3.941795 1.068064 0.000000 6 C 2.289884 2.959274 3.035348 1.344525 2.244733 7 H 3.261308 3.862063 3.941784 2.244732 2.899212 8 O 1.457128 2.083631 2.084139 1.406618 2.068916 9 O 1.457130 2.083631 2.084138 2.261361 3.322776 10 C 3.535125 4.609674 3.122257 3.576504 4.171385 11 H 4.411402 5.449840 3.805595 4.679065 5.256329 12 H 2.741417 3.747019 2.282775 3.388584 4.210059 13 C 3.535542 4.610019 3.122894 3.273813 3.595529 14 H 2.742297 3.747723 2.284057 2.900706 3.332397 15 H 4.412027 5.450415 3.806536 4.340117 4.586329 16 C 4.198802 5.220086 4.128554 3.606049 4.084343 17 H 4.666174 5.600212 4.601179 4.324292 4.909208 18 C 4.199220 5.220406 4.129260 3.030471 2.905936 19 H 4.666807 5.600706 4.602272 3.456979 3.089821 20 C 4.715745 5.710568 4.846436 3.126600 2.907607 21 H 5.513633 6.435202 5.761064 3.621102 3.103485 22 C 4.715582 5.710448 4.846148 3.426590 3.562766 23 H 5.513442 6.435072 5.760689 4.050047 4.089812 6 7 8 9 10 6 C 0.000000 7 H 1.068063 0.000000 8 O 2.261363 3.322778 0.000000 9 O 1.406616 2.068916 2.331818 0.000000 10 C 3.274057 3.596196 3.705123 3.183516 0.000000 11 H 4.340324 4.587028 4.701826 4.099843 1.109942 12 H 2.900804 3.333064 3.308797 2.372282 1.113199 13 C 3.576884 4.171901 3.183213 3.705926 1.542618 14 H 3.389271 4.210850 2.372081 3.310067 2.182204 15 H 4.679471 5.256841 4.099675 4.702767 2.177284 16 C 3.030712 2.906573 4.253411 3.386659 1.499401 17 H 3.457300 3.090718 4.980933 3.620671 2.190394 18 C 3.606073 4.084296 3.386707 4.253824 2.574895 19 H 4.324226 4.908988 3.620876 4.981407 3.541093 20 C 3.426459 3.562474 3.966759 4.375299 2.919084 21 H 4.049720 4.089152 4.594344 5.177866 4.004321 22 C 3.126639 2.907690 4.375261 3.966616 2.503231 23 H 3.621111 3.103431 5.177990 4.594031 3.501547 11 12 13 14 15 11 H 0.000000 12 H 1.771839 0.000000 13 C 2.177280 2.182216 0.000000 14 H 2.886695 2.283668 1.113202 0.000000 15 H 2.274436 2.886864 1.109943 1.771854 0.000000 16 C 2.129962 2.123712 2.574895 3.316254 3.316149 17 H 2.506741 2.493365 3.541094 4.204499 4.206818 18 C 3.316304 3.316109 1.499402 2.123730 2.129951 19 H 4.206991 4.204333 2.190394 2.493294 2.506822 20 C 3.698183 3.697232 2.503232 3.214408 3.217290 21 H 4.757546 4.758233 3.501548 4.129837 4.131444 22 C 3.217396 3.214302 2.919083 3.697405 3.698002 23 H 4.131532 4.129746 4.004319 4.758441 4.757327 16 17 18 19 20 16 C 0.000000 17 H 1.089131 0.000000 18 C 2.840549 3.929541 0.000000 19 H 3.929540 5.018426 1.089131 0.000000 20 C 2.439820 3.444778 1.341875 2.128605 0.000000 21 H 3.388914 4.301936 2.129751 2.495990 1.087223 22 C 1.341875 2.128604 2.439819 3.444778 1.461721 23 H 2.129749 2.495987 3.388914 4.301937 2.181261 21 22 23 21 H 0.000000 22 C 2.181261 0.000000 23 H 2.446325 1.087223 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): 1.7594673 0.9134498 0.8772917 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 371.0645079243 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552617158719E-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=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970837 0.000000238 -0.000034290 2 1 0.000086013 0.000000000 0.000085554 3 1 -0.000002784 0.000000057 -0.000037135 4 6 0.001599739 -0.000000147 -0.000628093 5 1 0.000136035 -0.000000281 -0.000055475 6 6 0.001599465 0.000000137 -0.000627650 7 1 0.000136018 0.000000265 -0.000055421 8 8 0.002082161 0.000004391 -0.000817817 9 8 0.002080710 -0.000004049 -0.000816143 10 6 -0.001196482 -0.000004459 0.000378756 11 1 -0.000051321 -0.000002193 0.000047870 12 1 -0.000101657 0.000009238 -0.000021228 13 6 -0.001194406 0.000003981 0.000377920 14 1 -0.000101450 -0.000009585 -0.000021638 15 1 -0.000050754 0.000002362 0.000047851 16 6 -0.001642679 -0.000008028 0.000643642 17 1 -0.000187684 0.000006941 0.000082447 18 6 -0.001642831 0.000007993 0.000644268 19 1 -0.000187771 -0.000006949 0.000082574 20 6 -0.001083675 0.000004885 0.000339338 21 1 -0.000082336 -0.000000534 0.000023077 22 6 -0.001082998 -0.000004827 0.000338656 23 1 -0.000082152 0.000000564 0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082161 RMS 0.000648155 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 = 0.002975176 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.95785 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442288 0.000288 0.397519 2 1 0 3.512903 0.000371 0.152718 3 1 0 2.190585 0.000568 1.465144 4 6 0 0.983232 0.671836 -1.234754 5 1 0 0.495924 1.448892 -1.782017 6 6 0 0.983418 -0.672672 -1.234341 7 1 0 0.496316 -1.450199 -1.781119 8 8 0 1.827428 1.165971 -0.224081 9 8 0 1.827772 -1.165950 -0.223384 10 6 0 -0.843705 -0.770352 1.501503 11 1 0 -1.315827 -1.136080 2.437002 12 1 0 0.206108 -1.139843 1.529184 13 6 0 -0.844154 0.772270 1.500511 14 1 0 0.205448 1.142390 1.527921 15 1 0 -1.316678 1.138931 2.435443 16 6 0 -1.527675 -1.420304 0.336240 17 1 0 -1.514485 -2.509247 0.350780 18 6 0 -1.528286 1.420325 0.334286 19 1 0 -1.515532 2.509292 0.347311 20 6 0 -2.110574 0.730070 -0.658156 21 1 0 -2.605681 1.221655 -1.492004 22 6 0 -2.110291 -0.731665 -0.657132 23 1 0 -2.605259 -1.224611 -1.490259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098246 0.000000 3 H 1.096894 1.863058 0.000000 4 C 2.290008 2.962293 3.032779 0.000000 5 H 3.261467 3.865693 3.938728 1.068074 0.000000 6 C 2.290010 2.962299 3.032775 1.344508 2.244691 7 H 3.261469 3.865705 3.938718 2.244690 2.899092 8 O 1.457140 2.083609 2.084114 1.406519 2.068843 9 O 1.457142 2.083608 2.084113 2.261321 3.322733 10 C 3.551115 4.625286 3.130904 3.592312 4.183438 11 H 4.424280 5.461329 3.812008 4.694254 5.269217 12 H 2.753374 3.758942 2.289714 3.394916 4.213027 13 C 3.551514 4.625616 3.131520 3.291064 3.609517 14 H 2.754207 3.759607 2.290953 2.908391 3.336766 15 H 4.424869 5.461869 3.812906 4.356387 4.600931 16 C 4.216924 5.240174 4.137483 3.626255 4.100519 17 H 4.685723 5.622459 4.611781 4.344168 4.925183 18 C 4.217341 5.240499 4.138182 3.054479 2.928648 19 H 4.686359 5.622963 4.612868 3.481809 3.115194 20 C 4.730284 5.728305 4.851861 3.147617 2.928071 21 H 5.526665 6.452420 5.765410 3.639887 3.123411 22 C 4.730118 5.728180 4.851573 3.445772 3.579463 23 H 5.526465 6.452276 5.765032 4.066824 4.104884 6 7 8 9 10 6 C 0.000000 7 H 1.068074 0.000000 8 O 2.261323 3.322735 0.000000 9 O 1.406517 2.068843 2.331921 0.000000 10 C 3.291316 3.610188 3.723163 3.204454 0.000000 11 H 4.356608 4.601639 4.718141 4.118345 1.109872 12 H 2.908527 3.337461 3.319548 2.387880 1.113282 13 C 3.592672 4.183937 3.204149 3.723936 1.542623 14 H 3.395553 4.213771 2.387653 3.320759 2.181743 15 H 4.694642 5.269719 4.118156 4.719047 2.177455 16 C 3.054712 2.929274 4.273113 3.411290 1.499363 17 H 3.482117 3.116071 5.000607 3.647574 2.190402 18 C 3.626277 4.100471 3.411347 4.273516 2.574900 19 H 4.344107 4.924968 3.647792 5.001078 3.541126 20 C 3.445644 3.579176 3.985762 4.392550 2.918964 21 H 4.066510 4.104240 4.611203 5.192838 4.004214 22 C 3.147648 2.928146 4.392515 3.985609 2.503086 23 H 3.639881 3.123341 5.192957 4.610876 3.501437 11 12 13 14 15 11 H 0.000000 12 H 1.772127 0.000000 13 C 2.177451 2.181754 0.000000 14 H 2.886544 2.282234 1.113286 0.000000 15 H 2.275012 2.886693 1.109872 1.772140 0.000000 16 C 2.130461 2.123153 2.574900 3.315301 3.316754 17 H 2.505469 2.494863 3.541127 4.204555 4.206441 18 C 3.316890 3.315172 1.499364 2.123169 2.130451 19 H 4.206593 4.204409 2.190402 2.494801 2.505539 20 C 3.700560 3.694327 2.503087 3.211371 3.219906 21 H 4.760223 4.755040 3.501438 4.126582 4.134393 22 C 3.219998 3.211275 2.918964 3.694481 3.700401 23 H 4.134471 4.126500 4.004214 4.755226 4.760032 16 17 18 19 20 16 C 0.000000 17 H 1.089120 0.000000 18 C 2.840630 3.929631 0.000000 19 H 3.929630 5.018540 1.089119 0.000000 20 C 2.439817 3.444771 1.341810 2.128537 0.000000 21 H 3.388882 4.301882 2.129691 2.495899 1.087239 22 C 1.341809 2.128536 2.439816 3.444771 1.461736 23 H 2.129690 2.495897 3.388882 4.301883 2.181258 21 22 23 21 H 0.000000 22 C 2.181257 0.000000 23 H 2.446267 1.087239 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): 1.7579076 0.9048512 0.8697244 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 370.5179999239 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556360307319E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924434 0.000000235 -0.000054571 2 1 0.000079610 0.000000002 0.000068884 3 1 0.000008055 0.000000052 -0.000034580 4 6 0.001393202 0.000000204 -0.000496402 5 1 0.000117398 -0.000000179 -0.000043008 6 6 0.001392922 -0.000000192 -0.000495971 7 1 0.000117371 0.000000167 -0.000042949 8 8 0.001891074 0.000003537 -0.000708299 9 8 0.001889866 -0.000003206 -0.000706868 10 6 -0.001063613 -0.000003417 0.000307354 11 1 -0.000052122 -0.000001643 0.000037984 12 1 -0.000090542 0.000007147 -0.000013803 13 6 -0.001061797 0.000002938 0.000306611 14 1 -0.000090363 -0.000007449 -0.000014168 15 1 -0.000051625 0.000001780 0.000037965 16 6 -0.001411676 -0.000005961 0.000516940 17 1 -0.000153571 0.000004634 0.000063277 18 6 -0.001411786 0.000005887 0.000517499 19 1 -0.000153642 -0.000004647 0.000063388 20 6 -0.001052471 0.000002397 0.000321335 21 1 -0.000084487 -0.000000399 0.000024376 22 6 -0.001051903 -0.000002316 0.000320750 23 1 -0.000084333 0.000000429 0.000024255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891074 RMS 0.000576199 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 = 0.002803406 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.21555 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450253 0.000290 0.396948 2 1 0 3.522339 0.000371 0.158897 3 1 0 2.191731 0.000573 1.462985 4 6 0 0.994730 0.671829 -1.238633 5 1 0 0.507220 1.448840 -1.785804 6 6 0 0.994914 -0.672665 -1.238217 7 1 0 0.507610 -1.450148 -1.784900 8 8 0 1.839328 1.166020 -0.228455 9 8 0 1.839664 -1.165998 -0.227749 10 6 0 -0.852553 -0.770358 1.503909 11 1 0 -1.321439 -1.136308 2.440886 12 1 0 0.197647 -1.139203 1.527804 13 6 0 -0.852986 0.772271 1.502912 14 1 0 0.197011 1.141722 1.526506 15 1 0 -1.322243 1.139174 2.439331 16 6 0 -1.539264 -1.420335 0.340316 17 1 0 -1.529149 -2.509276 0.356605 18 6 0 -1.539876 1.420355 0.338367 19 1 0 -1.530202 2.509321 0.353147 20 6 0 -2.119713 0.730076 -0.655416 21 1 0 -2.614652 1.221631 -1.489402 22 6 0 -2.119425 -0.731670 -0.654397 23 1 0 -2.614214 -1.224583 -1.487670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098197 0.000000 3 H 1.096936 1.863106 0.000000 4 C 2.290118 2.965258 3.030204 0.000000 5 H 3.261607 3.869220 3.935693 1.068086 0.000000 6 C 2.290119 2.965262 3.030200 1.344494 2.244656 7 H 3.261609 3.869230 3.935684 2.244656 2.898988 8 O 1.457150 2.083580 2.084088 1.406424 2.068775 9 O 1.457152 2.083580 2.084087 2.261285 3.322697 10 C 3.567603 4.641418 3.140648 3.607478 4.194763 11 H 4.437927 5.473728 3.819837 4.708807 5.281277 12 H 2.766137 3.771752 2.297752 3.401228 4.215898 13 C 3.567983 4.641732 3.141244 3.307599 3.622645 14 H 2.766924 3.772379 2.298949 2.916016 3.340949 15 H 4.438481 5.474233 3.820691 4.371979 4.614606 16 C 4.235284 5.260337 4.147251 3.645732 4.115902 17 H 4.704805 5.644018 4.622593 4.362818 4.939979 18 C 4.235699 5.260664 4.147943 3.077572 2.950172 19 H 4.705442 5.644532 4.623672 3.505057 3.138602 20 C 4.746014 5.747028 4.858842 3.169115 2.948758 21 H 5.541052 6.470782 5.771385 3.659618 3.144131 22 C 4.745846 5.746897 4.858555 3.465415 3.596383 23 H 5.540842 6.470624 5.771004 4.084468 4.120610 6 7 8 9 10 6 C 0.000000 7 H 1.068086 0.000000 8 O 2.261287 3.322699 0.000000 9 O 1.406423 2.068775 2.332018 0.000000 10 C 3.307859 3.623317 3.741238 3.225400 0.000000 11 H 4.372214 4.615321 4.734611 4.137036 1.109820 12 H 2.916190 3.341672 3.330708 2.403935 1.113345 13 C 3.607820 4.195244 3.225093 3.741983 1.542629 14 H 3.401814 4.216594 2.403681 3.331860 2.181317 15 H 4.709176 5.281768 4.136826 4.735482 2.177598 16 C 3.077797 2.950784 4.292740 3.435774 1.499331 17 H 3.505352 3.139456 5.019634 3.673522 2.190417 18 C 3.645752 4.115853 3.435839 4.293134 2.574903 19 H 4.362762 4.939769 3.673751 5.020100 3.541152 20 C 3.465291 3.596100 4.005789 4.410744 2.918850 21 H 4.084167 4.119980 4.629364 5.208980 4.004114 22 C 3.169138 2.948823 4.410711 4.005628 2.502948 23 H 3.659597 3.144044 5.209092 4.629024 3.501331 11 12 13 14 15 11 H 0.000000 12 H 1.772385 0.000000 13 C 2.177595 2.181326 0.000000 14 H 2.886382 2.280926 1.113348 0.000000 15 H 2.275483 2.886512 1.109820 1.772396 0.000000 16 C 2.130848 2.122739 2.574903 3.314488 3.317235 17 H 2.504478 2.496122 3.541153 4.204531 4.206155 18 C 3.317353 3.314375 1.499332 2.122754 2.130839 19 H 4.206287 4.204403 2.190417 2.496069 2.504539 20 C 3.702394 3.691992 2.502950 3.208963 3.221922 21 H 4.762294 4.752482 3.501333 4.124018 4.136673 22 C 3.222001 3.208879 2.918850 3.692128 3.702257 23 H 4.136739 4.123946 4.004114 4.752645 4.762129 16 17 18 19 20 16 C 0.000000 17 H 1.089110 0.000000 18 C 2.840691 3.929688 0.000000 19 H 3.929688 5.018598 1.089109 0.000000 20 C 2.439809 3.444757 1.341753 2.128482 0.000000 21 H 3.388851 4.301828 2.129642 2.495829 1.087255 22 C 1.341753 2.128482 2.439809 3.444757 1.461746 23 H 2.129640 2.495827 3.388851 4.301829 2.181254 21 22 23 21 H 0.000000 22 C 2.181254 0.000000 23 H 2.446215 1.087255 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): 1.7567561 0.8962856 0.8620741 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 369.9741237522 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000478 0.000000 0.000211 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559674725849E-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=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880916 0.000000229 -0.000072288 2 1 0.000074400 0.000000004 0.000053058 3 1 0.000018228 0.000000048 -0.000031191 4 6 0.001210385 0.000000482 -0.000383214 5 1 0.000100841 -0.000000106 -0.000032198 6 6 0.001210125 -0.000000450 -0.000382816 7 1 0.000100809 0.000000097 -0.000032136 8 8 0.001707480 0.000002619 -0.000604172 9 8 0.001706477 -0.000002299 -0.000602941 10 6 -0.000935525 -0.000002663 0.000239829 11 1 -0.000049832 -0.000001170 0.000029606 12 1 -0.000079862 0.000005467 -0.000009916 13 6 -0.000933927 0.000002186 0.000239169 14 1 -0.000079705 -0.000005732 -0.000010241 15 1 -0.000049395 0.000001283 0.000029587 16 6 -0.001217196 -0.000004755 0.000411960 17 1 -0.000126272 0.000002889 0.000048168 18 6 -0.001217278 0.000004656 0.000412463 19 1 -0.000126332 -0.000002905 0.000048267 20 6 -0.001012400 0.000000747 0.000299873 21 1 -0.000085072 -0.000000304 0.000024936 22 6 -0.001011921 -0.000000655 0.000299367 23 1 -0.000084942 0.000000333 0.000024830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707480 RMS 0.000511577 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 = 0.002621265 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.47325 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458828 0.000292 0.396142 2 1 0 3.532184 0.000371 0.164115 3 1 0 2.194223 0.000579 1.460721 4 6 0 1.005997 0.671824 -1.241965 5 1 0 0.518145 1.448795 -1.788909 6 6 0 1.006178 -0.672660 -1.241544 7 1 0 0.518531 -1.450104 -1.787999 8 8 0 1.851433 1.166065 -0.232636 9 8 0 1.851763 -1.166040 -0.231921 10 6 0 -0.861294 -0.770364 1.505980 11 1 0 -1.327316 -1.136490 2.444273 12 1 0 0.189228 -1.138623 1.526535 13 6 0 -0.861713 0.772272 1.504976 14 1 0 0.188615 1.141115 1.525202 15 1 0 -1.328073 1.139370 2.442721 16 6 0 -1.550581 -1.420360 0.343956 17 1 0 -1.542830 -2.509291 0.361584 18 6 0 -1.551193 1.420379 0.342011 19 1 0 -1.543891 2.509336 0.358136 20 6 0 -2.129588 0.730079 -0.652532 21 1 0 -2.624756 1.221610 -1.486417 22 6 0 -2.129296 -0.731673 -0.651518 23 1 0 -2.624305 -1.224559 -1.484697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098148 0.000000 3 H 1.096971 1.863150 0.000000 4 C 2.290211 2.968086 3.027699 0.000000 5 H 3.261727 3.872553 3.932768 1.068097 0.000000 6 C 2.290212 2.968089 3.027696 1.344485 2.244629 7 H 3.261728 3.872561 3.932761 2.244628 2.898899 8 O 1.457160 2.083549 2.084063 1.406336 2.068715 9 O 1.457161 2.083548 2.084062 2.261251 3.322667 10 C 3.584531 4.658035 3.151601 3.621861 4.205213 11 H 4.452190 5.486922 3.829038 4.722573 5.292377 12 H 2.779568 3.785347 2.306972 3.407260 4.218423 13 C 3.584893 4.658333 3.152176 3.323268 3.634745 14 H 2.780309 3.785936 2.308125 2.923278 3.344636 15 H 4.452708 5.487392 3.829849 4.386729 4.627198 16 C 4.253978 5.280655 4.158099 3.664487 4.130471 17 H 4.723608 5.665084 4.633910 4.380341 4.953655 18 C 4.254392 5.280984 4.158784 3.099763 2.970487 19 H 4.724246 5.665606 4.634981 3.526854 3.160149 20 C 4.762968 5.766719 4.867582 3.191037 2.969579 21 H 5.556840 6.490269 5.779196 3.680270 3.165587 22 C 4.762797 5.766585 4.867295 3.485468 3.613453 23 H 5.556622 6.490099 5.778811 4.102959 4.136950 6 7 8 9 10 6 C 0.000000 7 H 1.068097 0.000000 8 O 2.261252 3.322668 0.000000 9 O 1.406335 2.068714 2.332105 0.000000 10 C 3.323535 3.635418 3.759180 3.246158 0.000000 11 H 4.386978 4.627919 4.751004 4.155650 1.109783 12 H 2.923490 3.345385 3.342035 2.420112 1.113389 13 C 3.622184 4.205676 3.245848 3.759896 1.542636 14 H 3.407796 4.219071 2.419831 3.343128 2.180924 15 H 4.722922 5.292855 4.155419 4.751840 2.177717 16 C 3.099981 2.971084 4.312279 3.460095 1.499304 17 H 3.527135 3.160981 5.038092 3.698627 2.190434 18 C 3.664507 4.130421 3.460168 4.312664 2.574905 19 H 4.380289 4.953448 3.698867 5.038554 3.541174 20 C 3.485347 3.613173 4.026777 4.429824 2.918745 21 H 4.102671 4.136335 4.648798 5.226266 4.004023 22 C 3.191051 2.969633 4.429794 4.026607 2.502823 23 H 3.680234 3.165483 5.226373 4.648447 3.501235 11 12 13 14 15 11 H 0.000000 12 H 1.772612 0.000000 13 C 2.177713 2.180931 0.000000 14 H 2.886212 2.279739 1.113393 0.000000 15 H 2.275861 2.886322 1.109783 1.772622 0.000000 16 C 2.131141 2.122452 2.574906 3.313804 3.317611 17 H 2.503722 2.497172 3.541175 4.204447 4.205946 18 C 3.317711 3.313707 1.499304 2.122466 2.131133 19 H 4.206057 4.204339 2.190434 2.497128 2.503773 20 C 3.703771 3.690162 2.502824 3.207108 3.223435 21 H 4.763855 4.750483 3.501237 4.122061 4.138390 22 C 3.223503 3.207035 2.918746 3.690278 3.703656 23 H 4.138446 4.121998 4.004023 4.750623 4.763715 16 17 18 19 20 16 C 0.000000 17 H 1.089101 0.000000 18 C 2.840740 3.929728 0.000000 19 H 3.929728 5.018629 1.089101 0.000000 20 C 2.439801 3.444741 1.341704 2.128438 0.000000 21 H 3.388824 4.301779 2.129600 2.495774 1.087271 22 C 1.341704 2.128437 2.439801 3.444741 1.461752 23 H 2.129599 2.495772 3.388824 4.301779 2.181250 21 22 23 21 H 0.000000 22 C 2.181250 0.000000 23 H 2.446170 1.087271 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): 1.7560372 0.8877786 0.8543630 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 369.4348526277 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562609443995E-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 6 0.000839603 0.000000221 -0.000087250 2 1 0.000070189 0.000000003 0.000038456 3 1 0.000027380 0.000000046 -0.000027236 4 6 0.001048592 0.000000694 -0.000285975 5 1 0.000086159 -0.000000064 -0.000022836 6 6 0.001048352 -0.000000647 -0.000285606 7 1 0.000086125 0.000000058 -0.000022775 8 8 0.001534060 0.000001833 -0.000507543 9 8 0.001533237 -0.000001519 -0.000506484 10 6 -0.000814132 -0.000002163 0.000176954 11 1 -0.000045298 -0.000000777 0.000022515 12 1 -0.000069789 0.000004166 -0.000008775 13 6 -0.000812718 0.000001695 0.000176367 14 1 -0.000069651 -0.000004403 -0.000009066 15 1 -0.000044911 0.000000869 0.000022497 16 6 -0.001054360 -0.000003899 0.000325611 17 1 -0.000104709 0.000001693 0.000036437 18 6 -0.001054424 0.000003778 0.000326066 19 1 -0.000104759 -0.000001710 0.000036526 20 6 -0.000965426 -0.000000175 0.000276385 21 1 -0.000084308 -0.000000249 0.000024945 22 6 -0.000965013 0.000000275 0.000275938 23 1 -0.000084198 0.000000277 0.000024850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534060 RMS 0.000453793 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 = 0.002392763 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.73095 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468053 0.000294 0.395082 2 1 0 3.542464 0.000372 0.168206 3 1 0 2.198246 0.000585 1.458384 4 6 0 1.016997 0.671821 -1.244708 5 1 0 0.528642 1.448758 -1.791276 6 6 0 1.017176 -0.672656 -1.244284 7 1 0 0.529024 -1.450067 -1.790358 8 8 0 1.863692 1.166103 -0.236567 9 8 0 1.864016 -1.166075 -0.235844 10 6 0 -0.869836 -0.770370 1.507640 11 1 0 -1.333201 -1.136631 2.447166 12 1 0 0.180959 -1.138101 1.525125 13 6 0 -0.870240 0.772272 1.506630 14 1 0 0.180369 1.140564 1.523756 15 1 0 -1.333912 1.139525 2.445618 16 6 0 -1.561681 -1.420382 0.347176 17 1 0 -1.555717 -2.509301 0.365812 18 6 0 -1.562295 1.420399 0.345236 19 1 0 -1.556784 2.509345 0.362375 20 6 0 -2.140173 0.730082 -0.649538 21 1 0 -2.635982 1.221592 -1.483075 22 6 0 -2.139877 -0.731674 -0.648529 23 1 0 -2.635517 -1.224537 -1.481366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098103 0.000000 3 H 1.096999 1.863191 0.000000 4 C 2.290290 2.970716 3.025329 0.000000 5 H 3.261829 3.875631 3.930022 1.068109 0.000000 6 C 2.290290 2.970719 3.025325 1.344477 2.244607 7 H 3.261830 3.875637 3.930015 2.244607 2.898825 8 O 1.457170 2.083518 2.084039 1.406256 2.068664 9 O 1.457171 2.083517 2.084038 2.261219 3.322641 10 C 3.601835 4.675096 3.163847 3.635310 4.214632 11 H 4.466899 5.500777 3.839540 4.735385 5.302367 12 H 2.793518 3.799614 2.317435 3.412734 4.220336 13 C 3.602179 4.675379 3.164401 3.337906 3.645639 14 H 2.794212 3.800163 2.318545 2.929857 3.347494 15 H 4.467380 5.501211 3.840306 4.400458 4.638534 16 C 4.273099 5.301214 4.170250 3.682525 4.144200 17 H 4.742326 5.685856 4.646018 4.396836 4.966267 18 C 4.273510 5.301545 4.170927 3.121064 2.989566 19 H 4.742966 5.686385 4.647081 3.547331 3.179946 20 C 4.781169 5.787361 4.878256 3.213308 2.990424 21 H 5.574067 6.510860 5.789024 3.701800 3.187701 22 C 4.780996 5.787222 4.877970 3.505864 3.630585 23 H 5.573841 6.510678 5.788637 4.122261 4.153848 6 7 8 9 10 6 C 0.000000 7 H 1.068109 0.000000 8 O 2.261220 3.322642 0.000000 9 O 1.406254 2.068663 2.332179 0.000000 10 C 3.338181 3.646312 3.776820 3.266538 0.000000 11 H 4.400722 4.639261 4.767090 4.173920 1.109758 12 H 2.930107 3.348269 3.353283 2.436078 1.113419 13 C 3.635613 4.215076 3.266225 3.777508 1.542643 14 H 3.413218 4.220934 2.435769 3.354317 2.180564 15 H 4.735714 5.302831 4.173667 4.767890 2.177813 16 C 3.121273 2.990148 4.331726 3.484248 1.499280 17 H 3.547598 3.180753 5.056067 3.723012 2.190453 18 C 3.682543 4.144147 3.484329 4.332102 2.574908 19 H 4.396789 4.966065 3.723263 5.056526 3.541195 20 C 3.505746 3.630308 4.048654 4.449729 2.918652 21 H 4.121985 4.153246 4.669468 5.244666 4.003943 22 C 3.213314 2.990468 4.449700 4.048477 2.502711 23 H 3.701749 3.187579 5.244766 4.669104 3.501151 11 12 13 14 15 11 H 0.000000 12 H 1.772807 0.000000 13 C 2.177810 2.180570 0.000000 14 H 2.886035 2.278665 1.113423 0.000000 15 H 2.276157 2.886125 1.109759 1.772816 0.000000 16 C 2.131355 2.122273 2.574909 3.313234 3.317900 17 H 2.503152 2.498048 3.541196 4.204324 4.205796 18 C 3.317981 3.313154 1.499281 2.122285 2.131349 19 H 4.205887 4.204236 2.190453 2.498013 2.503194 20 C 3.704781 3.688756 2.502713 3.205716 3.224545 21 H 4.765003 4.748955 3.501152 4.120610 4.139655 22 C 3.224600 3.205656 2.918654 3.688852 3.704687 23 H 4.139701 4.120558 4.003945 4.749071 4.764889 16 17 18 19 20 16 C 0.000000 17 H 1.089095 0.000000 18 C 2.840782 3.929759 0.000000 19 H 3.929759 5.018647 1.089094 0.000000 20 C 2.439792 3.444724 1.341662 2.128400 0.000000 21 H 3.388801 4.301734 2.129566 2.495728 1.087287 22 C 1.341662 2.128400 2.439793 3.444724 1.461756 23 H 2.129565 2.495727 3.388801 4.301735 2.181247 21 22 23 21 H 0.000000 22 C 2.181247 0.000000 23 H 2.446130 1.087287 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): 1.7557783 0.8793563 0.8466137 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 368.9022915177 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565208888677E-01 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799809 0.000000212 -0.000099283 2 1 0.000066699 0.000000002 0.000025382 3 1 0.000035255 0.000000043 -0.000023030 4 6 0.000905459 0.000000860 -0.000202467 5 1 0.000073157 -0.000000057 -0.000014725 6 6 0.000905266 -0.000000803 -0.000202147 7 1 0.000073121 0.000000055 -0.000014665 8 8 0.001372837 0.000001245 -0.000419863 9 8 0.001372161 -0.000000935 -0.000418948 10 6 -0.000700925 -0.000001880 0.000119325 11 1 -0.000039314 -0.000000457 0.000016507 12 1 -0.000060448 0.000003196 -0.000009601 13 6 -0.000699666 0.000001420 0.000118798 14 1 -0.000060328 -0.000003411 -0.000009867 15 1 -0.000038964 0.000000533 0.000016491 16 6 -0.000918169 -0.000003092 0.000254866 17 1 -0.000087793 0.000000951 0.000027422 18 6 -0.000918229 0.000002961 0.000255286 19 1 -0.000087835 -0.000000970 0.000027501 20 6 -0.000913811 -0.000000511 0.000252171 21 1 -0.000082459 -0.000000235 0.000024582 22 6 -0.000913453 0.000000612 0.000251765 23 1 -0.000082367 0.000000261 0.000024499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372837 RMS 0.000402399 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 = 0.002108068 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.98865 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477961 0.000297 0.393758 2 1 0 3.553198 0.000372 0.171034 3 1 0 2.203947 0.000591 1.456005 4 6 0 1.027689 0.671819 -1.246820 5 1 0 0.538645 1.448727 -1.792837 6 6 0 1.027865 -0.672653 -1.246391 7 1 0 0.539023 -1.450037 -1.791911 8 8 0 1.876055 1.166135 -0.240201 9 8 0 1.876372 -1.166104 -0.239470 10 6 0 -0.878086 -0.770377 1.508819 11 1 0 -1.338844 -1.136740 2.449569 12 1 0 0.172943 -1.137629 1.523326 13 6 0 -0.878474 0.772273 1.507802 14 1 0 0.172376 1.140063 1.521920 15 1 0 -1.339507 1.139647 2.448023 16 6 0 -1.572617 -1.420401 0.349993 17 1 0 -1.567986 -2.509308 0.369379 18 6 0 -1.573231 1.420417 0.348058 19 1 0 -1.569059 2.509350 0.365953 20 6 0 -2.151437 0.730083 -0.646466 21 1 0 -2.648309 1.221577 -1.479400 22 6 0 -2.151136 -0.731674 -0.645461 23 1 0 -2.647830 -1.224518 -1.477704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098062 0.000000 3 H 1.097020 1.863231 0.000000 4 C 2.290356 2.973104 3.023143 0.000000 5 H 3.261916 3.878409 3.927506 1.068122 0.000000 6 C 2.290356 2.973107 3.023140 1.344472 2.244592 7 H 3.261917 3.878414 3.927500 2.244591 2.898764 8 O 1.457181 2.083489 2.084016 1.406184 2.068623 9 O 1.457181 2.083489 2.084015 2.261189 3.322620 10 C 3.619441 4.692547 3.177437 3.647664 4.222852 11 H 4.481877 5.515145 3.851242 4.747068 5.311084 12 H 2.807829 3.814428 2.329174 3.417367 4.221363 13 C 3.619765 4.692814 3.177970 3.351342 3.655138 14 H 2.808476 3.814937 2.330240 2.935427 3.349185 15 H 4.482320 5.515541 3.851962 4.412975 4.648427 16 C 4.292724 5.322086 4.183888 3.699836 4.157047 17 H 4.761134 5.706519 4.659166 4.412391 4.977862 18 C 4.293133 5.322419 4.184558 3.141467 3.007366 19 H 4.761775 5.707056 4.660221 3.566604 3.198080 20 C 4.800624 5.808929 4.891004 3.235840 3.011172 21 H 5.592754 6.532531 5.801017 3.724149 3.210376 22 C 4.800448 5.808785 4.890718 3.526521 3.647676 23 H 5.592519 6.532338 5.800627 4.142322 4.171230 6 7 8 9 10 6 C 0.000000 7 H 1.068122 0.000000 8 O 2.261191 3.322621 0.000000 9 O 1.406182 2.068622 2.332239 0.000000 10 C 3.351624 3.655811 3.794000 3.286359 0.000000 11 H 4.413254 4.649161 4.782643 4.191588 1.109744 12 H 2.935716 3.349987 3.364215 2.451516 1.113439 13 C 3.647948 4.223277 3.286042 3.794660 1.542650 14 H 3.417799 4.221910 2.451178 3.365190 2.180234 15 H 4.747376 5.311533 4.191311 4.783408 2.177890 16 C 3.141668 3.007932 4.351072 3.508227 1.499261 17 H 3.566856 3.198862 5.073646 3.746798 2.190472 18 C 3.699853 4.156993 3.508316 4.351441 2.574911 19 H 4.412348 4.977664 3.747060 5.074101 3.541214 20 C 3.526407 3.647402 4.071349 4.470394 2.918571 21 H 4.142059 4.170643 4.691327 5.264142 4.003876 22 C 3.235838 3.011204 4.470367 4.071165 2.502614 23 H 3.724083 3.210236 5.264234 4.690953 3.501079 11 12 13 14 15 11 H 0.000000 12 H 1.772972 0.000000 13 C 2.177888 2.180239 0.000000 14 H 2.885854 2.277692 1.113443 0.000000 15 H 2.276388 2.885924 1.109744 1.772980 0.000000 16 C 2.131509 2.122180 2.574912 3.312761 3.318120 17 H 2.502726 2.498786 3.541215 4.204179 4.205691 18 C 3.318182 3.312699 1.499261 2.122191 2.131504 19 H 4.205761 4.204110 2.190471 2.498761 2.502758 20 C 3.705505 3.687694 2.502616 3.204698 3.225343 21 H 4.765832 4.747808 3.501081 4.119567 4.140571 22 C 3.225385 3.204650 2.918573 3.687770 3.705433 23 H 4.140606 4.119525 4.003877 4.747899 4.765744 16 17 18 19 20 16 C 0.000000 17 H 1.089089 0.000000 18 C 2.840819 3.929786 0.000000 19 H 3.929786 5.018660 1.089089 0.000000 20 C 2.439784 3.444708 1.341626 2.128368 0.000000 21 H 3.388782 4.301696 2.129538 2.495690 1.087303 22 C 1.341626 2.128367 2.439785 3.444708 1.461758 23 H 2.129537 2.495689 3.388782 4.301696 2.181244 21 22 23 21 H 0.000000 22 C 2.181244 0.000000 23 H 2.446095 1.087302 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): 1.7560089 0.8710457 0.8388506 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 368.3787164769 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567513550143E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 6 0.000760943 0.000000200 -0.000108327 2 1 0.000063614 0.000000004 0.000014049 3 1 0.000041697 0.000000039 -0.000018907 4 6 0.000779028 0.000000979 -0.000130876 5 1 0.000061673 -0.000000090 -0.000007696 6 6 0.000778839 -0.000000911 -0.000130567 7 1 0.000061644 0.000000088 -0.000007642 8 8 0.001225090 0.000000830 -0.000341910 9 8 0.001224544 -0.000000524 -0.000341109 10 6 -0.000596940 -0.000001772 0.000067322 11 1 -0.000032560 -0.000000194 0.000011388 12 1 -0.000051933 0.000002499 -0.000011693 13 6 -0.000595796 0.000001325 0.000066842 14 1 -0.000051831 -0.000002699 -0.000011933 15 1 -0.000032243 0.000000258 0.000011365 16 6 -0.000803854 -0.000002196 0.000196917 17 1 -0.000074504 0.000000545 0.000020522 18 6 -0.000803898 0.000002053 0.000197308 19 1 -0.000074543 -0.000000563 0.000020598 20 6 -0.000859870 -0.000000393 0.000228367 21 1 -0.000079821 -0.000000263 0.000024030 22 6 -0.000859542 0.000000497 0.000228003 23 1 -0.000079737 0.000000289 0.000023949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225090 RMS 0.000356975 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 = 0.001810580 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.24633 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488566 0.000299 0.392165 2 1 0 3.564396 0.000373 0.172506 3 1 0 2.211426 0.000598 1.453616 4 6 0 1.038020 0.671817 -1.248252 5 1 0 0.548077 1.448701 -1.793524 6 6 0 1.038194 -0.672650 -1.247819 7 1 0 0.548450 -1.450011 -1.792590 8 8 0 1.888474 1.166160 -0.243497 9 8 0 1.888786 -1.166125 -0.242758 10 6 0 -0.885950 -0.770384 1.509447 11 1 0 -1.344010 -1.136823 2.451475 12 1 0 0.165282 -1.137202 1.520908 13 6 0 -0.886323 0.772273 1.508423 14 1 0 0.164739 1.139605 1.519464 15 1 0 -1.344623 1.139743 2.449932 16 6 0 -1.583423 -1.420419 0.352417 17 1 0 -1.579784 -2.509315 0.372362 18 6 0 -1.584038 1.420432 0.350487 19 1 0 -1.580864 2.509355 0.368948 20 6 0 -2.163345 0.730084 -0.643345 21 1 0 -2.661712 1.221564 -1.475414 22 6 0 -2.163039 -0.731674 -0.642345 23 1 0 -2.661219 -1.224500 -1.473729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098026 0.000000 3 H 1.097035 1.863270 0.000000 4 C 2.290412 2.975225 3.021177 0.000000 5 H 3.261993 3.880864 3.925258 1.068136 0.000000 6 C 2.290412 2.975227 3.021173 1.344467 2.244580 7 H 3.261994 3.880869 3.925253 2.244580 2.898712 8 O 1.457192 2.083467 2.083993 1.406121 2.068593 9 O 1.457192 2.083466 2.083993 2.261162 3.322603 10 C 3.637256 4.710314 3.192377 3.658757 4.229702 11 H 4.496937 5.529861 3.864010 4.757439 5.318359 12 H 2.822342 3.829653 2.342183 3.420887 4.221242 13 C 3.637561 4.710563 3.192888 3.363398 3.663047 14 H 2.822941 3.830120 2.343203 2.939676 3.349384 15 H 4.497341 5.530218 3.864684 4.424083 4.656682 16 C 4.312901 5.343319 4.199143 3.716390 4.168957 17 H 4.780170 5.727222 4.673548 4.427063 4.988461 18 C 4.313307 5.343652 4.199806 3.160946 3.023821 19 H 4.780812 5.727765 4.674594 3.584751 3.214602 20 C 4.821321 5.831390 4.905916 3.258534 3.031687 21 H 5.612905 6.555255 5.815277 3.747245 3.233501 22 C 4.821144 5.831243 4.905631 3.547350 3.664614 23 H 5.612662 6.555050 5.814885 4.163079 4.189015 6 7 8 9 10 6 C 0.000000 7 H 1.068136 0.000000 8 O 2.261163 3.322604 0.000000 9 O 1.406119 2.068591 2.332285 0.000000 10 C 3.363688 3.663720 3.810570 3.305449 0.000000 11 H 4.424379 4.657422 4.797453 4.208411 1.109736 12 H 2.940005 3.350214 3.374609 2.466135 1.113453 13 C 3.659022 4.230107 3.305128 3.811201 1.542657 14 H 3.421264 4.221735 2.465766 3.375523 2.179932 15 H 4.757726 5.318792 4.208109 4.798182 2.177952 16 C 3.161137 3.024370 4.370305 3.532015 1.499244 17 H 3.584987 3.215357 5.090895 3.770081 2.190491 18 C 3.716407 4.168900 3.532111 4.370666 2.574915 19 H 4.427027 4.988267 3.770354 5.091347 3.541233 20 C 3.547239 3.664344 4.094786 4.491753 2.918501 21 H 4.162830 4.188443 4.714327 5.284651 4.003820 22 C 3.258524 3.031707 4.491726 4.094595 2.502531 23 H 3.747163 3.233342 5.284735 4.713941 3.501020 11 12 13 14 15 11 H 0.000000 12 H 1.773110 0.000000 13 C 2.177951 2.179936 0.000000 14 H 2.885670 2.276807 1.113457 0.000000 15 H 2.276566 2.885720 1.109736 1.773117 0.000000 16 C 2.131616 2.122157 2.574916 3.312369 3.318286 17 H 2.502406 2.499422 3.541234 4.204024 4.205618 18 C 3.318330 3.312325 1.499244 2.122167 2.131613 19 H 4.205666 4.203976 2.190490 2.499406 2.502427 20 C 3.706016 3.686903 2.502532 3.203970 3.225909 21 H 4.766422 4.746959 3.501021 4.118839 4.141226 22 C 3.225938 3.203935 2.918503 3.686957 3.705966 23 H 4.141250 4.118808 4.003822 4.747024 4.766360 16 17 18 19 20 16 C 0.000000 17 H 1.089085 0.000000 18 C 2.840852 3.929810 0.000000 19 H 3.929810 5.018671 1.089084 0.000000 20 C 2.439777 3.444693 1.341595 2.128339 0.000000 21 H 3.388768 4.301662 2.129517 2.495658 1.087318 22 C 1.341595 2.128339 2.439778 3.444693 1.461758 23 H 2.129516 2.495657 3.388768 4.301663 2.181242 21 22 23 21 H 0.000000 22 C 2.181242 0.000000 23 H 2.446065 1.087318 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): 1.7567595 0.8628766 0.8311004 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 367.8666007481 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000438 0.000000 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569560455212E-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=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722517 0.000000196 -0.000114410 2 1 0.000060618 0.000000007 0.000004560 3 1 0.000046667 0.000000033 -0.000015178 4 6 0.000667625 0.000001066 -0.000069667 5 1 0.000051575 -0.000000164 -0.000001605 6 6 0.000667450 -0.000000991 -0.000069373 7 1 0.000051554 0.000000163 -0.000001558 8 8 0.001091442 0.000000497 -0.000273926 9 8 0.001090999 -0.000000203 -0.000273220 10 6 -0.000502768 -0.000001822 0.000021138 11 1 -0.000025581 0.000000030 0.000006972 12 1 -0.000044321 0.000002025 -0.000014465 13 6 -0.000501722 0.000001387 0.000020696 14 1 -0.000044236 -0.000002214 -0.000014684 15 1 -0.000025289 0.000000025 0.000006942 16 6 -0.000707268 -0.000001132 0.000149366 17 1 -0.000063969 0.000000365 0.000015229 18 6 -0.000707313 0.000000982 0.000149745 19 1 -0.000064008 -0.000000381 0.000015301 20 6 -0.000805543 0.000000044 0.000205855 21 1 -0.000076630 -0.000000333 0.000023422 22 6 -0.000805247 0.000000064 0.000205520 23 1 -0.000076552 0.000000356 0.000023341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091442 RMS 0.000317107 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 = 0.001613446 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.50401 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499859 0.000302 0.390309 2 1 0 3.576049 0.000373 0.172572 3 1 0 2.220722 0.000605 1.451247 4 6 0 1.047934 0.671816 -1.248957 5 1 0 0.556857 1.448679 -1.793268 6 6 0 1.048106 -0.672648 -1.248520 7 1 0 0.557226 -1.449990 -1.792326 8 8 0 1.900905 1.166178 -0.246425 9 8 0 1.901212 -1.166140 -0.245677 10 6 0 -0.893342 -0.770390 1.509461 11 1 0 -1.348490 -1.136885 2.452874 12 1 0 0.158070 -1.136814 1.517674 13 6 0 -0.893699 0.772272 1.508430 14 1 0 0.157551 1.139185 1.516190 15 1 0 -1.349053 1.139818 2.451334 16 6 0 -1.594119 -1.420435 0.354453 17 1 0 -1.591224 -2.509321 0.374820 18 6 0 -1.594735 1.420446 0.352529 19 1 0 -1.592311 2.509359 0.371419 20 6 0 -2.175856 0.730085 -0.640199 21 1 0 -2.676161 1.221553 -1.471132 22 6 0 -2.175545 -0.731673 -0.639205 23 1 0 -2.675652 -1.224484 -1.469461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097995 0.000000 3 H 1.097045 1.863309 0.000000 4 C 2.290461 2.977070 3.019447 0.000000 5 H 3.262064 3.882993 3.923295 1.068151 0.000000 6 C 2.290461 2.977072 3.019444 1.344464 2.244572 7 H 3.262064 3.882997 3.923290 2.244572 2.898669 8 O 1.457204 2.083451 2.083971 1.406067 2.068573 9 O 1.457204 2.083450 2.083971 2.261136 3.322590 10 C 3.655172 4.728298 3.208616 3.668430 4.235016 11 H 4.511891 5.544747 3.877682 4.766320 5.324022 12 H 2.836892 3.845136 2.356409 3.423046 4.219732 13 C 3.655458 4.728530 3.209106 3.373902 3.669176 14 H 2.837441 3.845560 2.357384 2.942322 3.347798 15 H 4.512255 5.545063 3.878308 4.433591 4.663104 16 C 4.333640 5.364924 4.216079 3.732141 4.179858 17 H 4.799522 5.748059 4.689281 4.440882 4.998062 18 C 4.334044 5.365258 4.216733 3.179450 3.038847 19 H 4.800165 5.748608 4.690320 3.601816 3.229526 20 C 4.843226 5.854697 4.923026 3.281280 3.051829 21 H 5.634501 6.578994 5.831850 3.771001 3.256956 22 C 4.843046 5.854546 4.922742 3.568248 3.681279 23 H 5.634249 6.578778 5.831454 4.184455 4.207109 6 7 8 9 10 6 C 0.000000 7 H 1.068151 0.000000 8 O 2.261138 3.322592 0.000000 9 O 1.406065 2.068572 2.332319 0.000000 10 C 3.374201 3.669850 3.826388 3.323652 0.000000 11 H 4.433904 4.663851 4.811329 4.224169 1.109733 12 H 2.942693 3.348656 3.384270 2.479680 1.113464 13 C 3.668675 4.235401 3.323325 3.826992 1.542663 14 H 3.423368 4.220171 2.479279 3.385123 2.179656 15 H 4.766584 5.324439 4.223840 4.812020 2.178003 16 C 3.179632 3.039378 4.389397 3.555582 1.499229 17 H 3.602035 3.230254 5.107857 3.792922 2.190509 18 C 3.732158 4.179801 3.555685 4.389752 2.574919 19 H 4.440853 4.997874 3.793208 5.108308 3.541251 20 C 3.568142 3.681013 4.118884 4.513734 2.918442 21 H 4.184222 4.206554 4.738407 5.306144 4.003775 22 C 3.281261 3.051836 4.513708 4.118686 2.502460 23 H 3.770903 3.256777 5.306218 4.738010 3.500972 11 12 13 14 15 11 H 0.000000 12 H 1.773224 0.000000 13 C 2.178001 2.179659 0.000000 14 H 2.885486 2.275999 1.113468 0.000000 15 H 2.276704 2.885515 1.109732 1.773231 0.000000 16 C 2.131690 2.122190 2.574920 3.312043 3.318413 17 H 2.502161 2.499984 3.541252 4.203871 4.205565 18 C 3.318437 3.312018 1.499229 2.122197 2.131689 19 H 4.205592 4.203845 2.190508 2.499979 2.502172 20 C 3.706374 3.686317 2.502461 3.203461 3.226308 21 H 4.766839 4.746337 3.500973 4.118349 4.141695 22 C 3.226324 3.203440 2.918444 3.686349 3.706346 23 H 4.141708 4.118330 4.003776 4.746376 4.766805 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 2.840881 3.929832 0.000000 19 H 3.929831 5.018682 1.089080 0.000000 20 C 2.439772 3.444679 1.341569 2.128312 0.000000 21 H 3.388757 4.301633 2.129502 2.495630 1.087334 22 C 1.341569 2.128312 2.439772 3.444679 1.461758 23 H 2.129501 2.495629 3.388758 4.301634 2.181241 21 22 23 21 H 0.000000 22 C 2.181240 0.000000 23 H 2.446037 1.087334 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): 1.7580592 0.8548805 0.8233927 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 367.3685869817 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571383409984E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 6 0.000684205 0.000000184 -0.000117695 2 1 0.000057449 0.000000004 -0.000003095 3 1 0.000050225 0.000000033 -0.000012084 4 6 0.000569886 0.000001114 -0.000017629 5 1 0.000042765 -0.000000285 0.000003658 6 6 0.000569761 -0.000001039 -0.000017380 7 1 0.000042742 0.000000286 0.000003706 8 8 0.000971876 0.000000157 -0.000215685 9 8 0.000971524 0.000000135 -0.000215056 10 6 -0.000418627 -0.000002012 -0.000019227 11 1 -0.000018788 0.000000230 0.000003089 12 1 -0.000037670 0.000001733 -0.000017444 13 6 -0.000417668 0.000001592 -0.000019636 14 1 -0.000037602 -0.000001913 -0.000017651 15 1 -0.000018511 -0.000000185 0.000003054 16 6 -0.000624890 0.000000128 0.000110178 17 1 -0.000055471 0.000000327 0.000011130 18 6 -0.000624946 -0.000000278 0.000110549 19 1 -0.000055507 -0.000000344 0.000011199 20 6 -0.000752442 0.000000743 0.000185326 21 1 -0.000073109 -0.000000445 0.000022884 22 6 -0.000752159 -0.000000633 0.000185004 23 1 -0.000073042 0.000000468 0.000022806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971876 RMS 0.000282368 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 = 0.001689203 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.76168 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511807 0.000305 0.388206 2 1 0 3.588126 0.000374 0.171237 3 1 0 2.231810 0.000612 1.448923 4 6 0 1.057370 0.671815 -1.248897 5 1 0 0.564905 1.448659 -1.792012 6 6 0 1.057539 -0.672646 -1.248455 7 1 0 0.565270 -1.449971 -1.791060 8 8 0 1.913302 1.166192 -0.248963 9 8 0 1.913605 -1.166150 -0.248207 10 6 0 -0.900181 -0.770397 1.508809 11 1 0 -1.352113 -1.136932 2.453752 12 1 0 0.151391 -1.136459 1.513468 13 6 0 -0.900522 0.772271 1.507771 14 1 0 0.150896 1.138796 1.511943 15 1 0 -1.352622 1.139878 2.452216 16 6 0 -1.604703 -1.420449 0.356103 17 1 0 -1.602371 -2.509328 0.376795 18 6 0 -1.605321 1.420457 0.354185 19 1 0 -1.603467 2.509363 0.373408 20 6 0 -2.188925 0.730086 -0.637048 21 1 0 -2.691617 1.221543 -1.466565 22 6 0 -2.188609 -0.731671 -0.636059 23 1 0 -2.691093 -1.224468 -1.464908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.097051 1.863351 0.000000 4 C 2.290506 2.978648 3.017956 0.000000 5 H 3.262132 3.884809 3.921616 1.068168 0.000000 6 C 2.290505 2.978649 3.017953 1.344461 2.244567 7 H 3.262132 3.884813 3.921612 2.244566 2.898630 8 O 1.457218 2.083443 2.083948 1.406021 2.068565 9 O 1.457218 2.083442 2.083949 2.261113 3.322582 10 C 3.673064 4.746377 3.226052 3.676537 4.238644 11 H 4.526552 5.559614 3.892068 4.773550 5.327922 12 H 2.851318 3.860716 2.371759 3.423640 4.216637 13 C 3.673329 4.746589 3.226518 3.382698 3.673356 14 H 2.851815 3.861095 2.372686 2.943128 3.344180 15 H 4.526873 5.559886 3.892644 4.441326 4.667518 16 C 4.354909 5.386872 4.234679 3.747029 4.189675 17 H 4.819217 5.769066 4.706400 4.453848 5.006642 18 C 4.355311 5.387207 4.235326 3.196914 3.052349 19 H 4.819862 5.769622 4.707432 3.617804 3.242833 20 C 4.866272 5.878786 4.942297 3.303965 3.071460 21 H 5.657492 6.603698 5.850716 3.795323 3.280614 22 C 4.866089 5.878630 4.942014 3.589112 3.697554 23 H 5.657231 6.603469 5.850317 4.206367 4.225414 6 7 8 9 10 6 C 0.000000 7 H 1.068168 0.000000 8 O 2.261114 3.322583 0.000000 9 O 1.406019 2.068564 2.332342 0.000000 10 C 3.383006 3.674030 3.841331 3.340826 0.000000 11 H 4.441658 4.668273 4.824104 4.238674 1.109733 12 H 2.943543 3.345070 3.393036 2.491944 1.113475 13 C 3.676761 4.239008 3.340492 3.841906 1.542669 14 H 3.423905 4.217019 2.491509 3.393825 2.179402 15 H 4.773792 5.328322 4.238316 4.824758 2.178043 16 C 3.197085 3.052861 4.408307 3.578876 1.499216 17 H 3.618005 3.243531 5.124546 3.815343 2.190526 18 C 3.747047 4.189617 3.578986 4.408657 2.574922 19 H 4.453827 5.006462 3.815641 5.124997 3.541268 20 C 3.589012 3.697293 4.143556 4.536260 2.918392 21 H 4.206150 4.224878 4.763496 5.328559 4.003738 22 C 3.303936 3.071454 4.536232 4.143352 2.502400 23 H 3.795208 3.280415 5.328623 4.763087 3.500934 11 12 13 14 15 11 H 0.000000 12 H 1.773318 0.000000 13 C 2.178042 2.179404 0.000000 14 H 2.885304 2.275256 1.113480 0.000000 15 H 2.276811 2.885310 1.109732 1.773325 0.000000 16 C 2.131740 2.122266 2.574924 3.311772 3.318510 17 H 2.501969 2.500495 3.541269 4.203726 4.205526 18 C 3.318514 3.311766 1.499216 2.122272 2.131740 19 H 4.205529 4.203723 2.190526 2.500501 2.501970 20 C 3.706623 3.685890 2.502401 3.203119 3.226590 21 H 4.767134 4.745890 3.500935 4.118038 4.142031 22 C 3.226592 3.203111 2.918394 3.685899 3.706618 23 H 4.142032 4.118032 4.003740 4.745900 4.767127 16 17 18 19 20 16 C 0.000000 17 H 1.089077 0.000000 18 C 2.840907 3.929851 0.000000 19 H 3.929851 5.018692 1.089077 0.000000 20 C 2.439767 3.444665 1.341547 2.128288 0.000000 21 H 3.388750 4.301608 2.129492 2.495606 1.087350 22 C 1.341546 2.128288 2.439768 3.444666 1.461758 23 H 2.129491 2.495606 3.388751 4.301608 2.181240 21 22 23 21 H 0.000000 22 C 2.181239 0.000000 23 H 2.446012 1.087349 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): 1.7599331 0.8470907 0.8157600 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 366.8873890641 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573013055625E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645938 0.000000175 -0.000118525 2 1 0.000053938 0.000000003 -0.000009011 3 1 0.000052493 0.000000031 -0.000009784 4 6 0.000484736 0.000001135 0.000026140 5 1 0.000035165 -0.000000454 0.000008176 6 6 0.000484629 -0.000001062 0.000026375 7 1 0.000035148 0.000000457 0.000008220 8 8 0.000865793 -0.000000291 -0.000166573 9 8 0.000865520 0.000000575 -0.000166011 10 6 -0.000344414 -0.000002332 -0.000053906 11 1 -0.000012442 0.000000429 -0.000000387 12 1 -0.000032002 0.000001573 -0.000020313 13 6 -0.000343522 0.000001930 -0.000054293 14 1 -0.000031953 -0.000001747 -0.000020510 15 1 -0.000012178 -0.000000393 -0.000000431 16 6 -0.000554045 0.000001595 0.000077789 17 1 -0.000048481 0.000000381 0.000007920 18 6 -0.000554114 -0.000001745 0.000078162 19 1 -0.000048517 -0.000000398 0.000007989 20 6 -0.000701605 0.000001643 0.000167183 21 1 -0.000069409 -0.000000602 0.000022498 22 6 -0.000701330 -0.000001528 0.000166873 23 1 -0.000069347 0.000000623 0.000022419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865793 RMS 0.000252300 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 = 0.002210074 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.01934 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524349 0.000308 0.385880 2 1 0 3.600576 0.000375 0.168552 3 1 0 2.244601 0.000620 1.446667 4 6 0 1.066274 0.671814 -1.248044 5 1 0 0.572154 1.448642 -1.789715 6 6 0 1.066442 -0.672644 -1.247598 7 1 0 0.572515 -1.449953 -1.788753 8 8 0 1.925619 1.166201 -0.251101 9 8 0 1.925919 -1.166154 -0.250338 10 6 0 -0.906399 -0.770405 1.507454 11 1 0 -1.354747 -1.136966 2.454095 12 1 0 0.145313 -1.136134 1.508184 13 6 0 -0.906722 0.772269 1.506409 14 1 0 0.144844 1.138435 1.506615 15 1 0 -1.355200 1.139927 2.452562 16 6 0 -1.615159 -1.420462 0.357367 17 1 0 -1.613258 -2.509334 0.378315 18 6 0 -1.615779 1.420467 0.355455 19 1 0 -1.614363 2.509366 0.374943 20 6 0 -2.202500 0.730087 -0.633904 21 1 0 -2.708029 1.221535 -1.461721 22 6 0 -2.202179 -0.731670 -0.632922 23 1 0 -2.707488 -1.224454 -1.460079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097950 0.000000 3 H 1.097054 1.863396 0.000000 4 C 2.290549 2.979977 3.016691 0.000000 5 H 3.262200 3.886338 3.920206 1.068186 0.000000 6 C 2.290548 2.979978 3.016688 1.344458 2.244563 7 H 3.262200 3.886341 3.920202 2.244563 2.898595 8 O 1.457233 2.083444 2.083926 1.405983 2.068568 9 O 1.457233 2.083443 2.083926 2.261092 3.322577 10 C 3.690794 4.764407 3.244530 3.682961 4.240472 11 H 4.540737 5.574269 3.906958 4.779002 5.329938 12 H 2.865464 3.876223 2.388096 3.422520 4.211816 13 C 3.691037 4.764600 3.244972 3.389663 3.675457 14 H 2.865908 3.876555 2.388974 2.941924 3.338355 15 H 4.541014 5.574495 3.907481 4.447151 4.669787 16 C 4.376635 5.409096 4.254856 3.760990 4.198340 17 H 4.839231 5.790224 4.724862 4.465942 5.014174 18 C 4.377036 5.409432 4.255496 3.213270 3.064245 19 H 4.839879 5.790788 4.725887 3.632699 3.254495 20 C 4.890362 5.903567 4.963628 3.326477 3.090457 21 H 5.681797 6.629293 5.871789 3.820107 3.304355 22 C 4.890176 5.903407 4.963345 3.609838 3.713335 23 H 5.681526 6.629051 5.871386 4.228720 4.243837 6 7 8 9 10 6 C 0.000000 7 H 1.068187 0.000000 8 O 2.261093 3.322578 0.000000 9 O 1.405981 2.068566 2.332355 0.000000 10 C 3.389981 3.676133 3.855293 3.356855 0.000000 11 H 4.447503 4.670552 4.835646 4.251773 1.109735 12 H 2.942386 3.339278 3.400783 2.502770 1.113488 13 C 3.683164 4.240814 3.356513 3.855839 1.542674 14 H 3.422724 4.212139 2.502299 3.401507 2.179170 15 H 4.779220 5.330321 4.251383 4.836261 2.178076 16 C 3.213430 3.064738 4.426982 3.601835 1.499206 17 H 3.632879 3.255161 5.140950 3.837331 2.190543 18 C 3.761011 4.198283 3.601953 4.427327 2.574926 19 H 4.465931 5.014004 3.837642 5.141403 3.541284 20 C 3.609745 3.713080 4.168705 4.559243 2.918350 21 H 4.228522 4.243321 4.789505 5.351821 4.003711 22 C 3.326439 3.090438 4.559213 4.168494 2.502350 23 H 3.819973 3.304134 5.351873 4.789085 3.500905 11 12 13 14 15 11 H 0.000000 12 H 1.773395 0.000000 13 C 2.178076 2.179171 0.000000 14 H 2.885125 2.274571 1.113494 0.000000 15 H 2.276894 2.885107 1.109735 1.773400 0.000000 16 C 2.131772 2.122377 2.574927 3.311546 3.318586 17 H 2.501816 2.500970 3.541286 4.203594 4.205496 18 C 3.318568 3.311562 1.499205 2.122382 2.131774 19 H 4.205474 4.203614 2.190543 2.500988 2.501805 20 C 3.706792 3.685587 2.502351 3.202904 3.226787 21 H 4.767339 4.745578 3.500906 4.117865 4.142272 22 C 3.226775 3.202912 2.918352 3.685571 3.706812 23 H 4.142260 4.117871 4.003712 4.745558 4.767362 16 17 18 19 20 16 C 0.000000 17 H 1.089075 0.000000 18 C 2.840930 3.929868 0.000000 19 H 3.929868 5.018701 1.089074 0.000000 20 C 2.439764 3.444653 1.341529 2.128266 0.000000 21 H 3.388745 4.301586 2.129487 2.495586 1.087365 22 C 1.341528 2.128266 2.439764 3.444653 1.461757 23 H 2.129486 2.495586 3.388746 4.301586 2.181240 21 22 23 21 H 0.000000 22 C 2.181239 0.000000 23 H 2.445990 1.087365 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): 1.7623982 0.8395395 0.8082356 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 366.4256035368 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574476793669E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.77D-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 6 0.000607779 0.000000166 -0.000117305 2 1 0.000050022 0.000000002 -0.000013362 3 1 0.000053646 0.000000029 -0.000008319 4 6 0.000411204 0.000001136 0.000062374 5 1 0.000028716 -0.000000672 0.000012000 6 6 0.000411116 -0.000001068 0.000062592 7 1 0.000028702 0.000000675 0.000012043 8 8 0.000772216 -0.000000896 -0.000125767 9 8 0.000772011 0.000001170 -0.000125260 10 6 -0.000279788 -0.000002771 -0.000083131 11 1 -0.000006705 0.000000637 -0.000003547 12 1 -0.000027310 0.000001515 -0.000022859 13 6 -0.000278954 0.000002393 -0.000083501 14 1 -0.000027280 -0.000001685 -0.000023047 15 1 -0.000006447 -0.000000610 -0.000003603 16 6 -0.000492711 0.000003272 0.000051011 17 1 -0.000042623 0.000000494 0.000005380 18 6 -0.000492798 -0.000003418 0.000051394 19 1 -0.000042660 -0.000000510 0.000005450 20 6 -0.000653607 0.000002713 0.000151614 21 1 -0.000065626 -0.000000801 0.000022309 22 6 -0.000653335 -0.000002591 0.000151309 23 1 -0.000065568 0.000000821 0.000022227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772216 RMS 0.000226416 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 = 0.003043436 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.27700 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537403 0.000312 0.383365 2 1 0 3.613325 0.000376 0.164612 3 1 0 2.258950 0.000628 1.444495 4 6 0 1.074607 0.671813 -1.246396 5 1 0 0.578563 1.448624 -1.786369 6 6 0 1.074773 -0.672641 -1.245945 7 1 0 0.578921 -1.449937 -1.785397 8 8 0 1.937811 1.166206 -0.252840 9 8 0 1.938108 -1.166155 -0.252068 10 6 0 -0.911943 -0.770412 1.505377 11 1 0 -1.356306 -1.136991 2.453893 12 1 0 0.139887 -1.135837 1.501763 13 6 0 -0.912248 0.772267 1.504324 14 1 0 0.139443 1.138100 1.500148 15 1 0 -1.356700 1.139966 2.452363 16 6 0 -1.625458 -1.420473 0.358248 17 1 0 -1.623886 -2.509339 0.379402 18 6 0 -1.626081 1.420476 0.356344 19 1 0 -1.625003 2.509369 0.376047 20 6 0 -2.216522 0.730088 -0.630774 21 1 0 -2.725333 1.221528 -1.456604 22 6 0 -2.216195 -0.731669 -0.629798 23 1 0 -2.724774 -1.224440 -1.454978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097934 0.000000 3 H 1.097057 1.863446 0.000000 4 C 2.290591 2.981084 3.015634 0.000000 5 H 3.262270 3.887612 3.919039 1.068207 0.000000 6 C 2.290590 2.981085 3.015631 1.344455 2.244560 7 H 3.262269 3.887615 3.919035 2.244560 2.898561 8 O 1.457250 2.083452 2.083902 1.405952 2.068581 9 O 1.457249 2.083451 2.083902 2.261073 3.322576 10 C 3.708223 4.782239 3.263858 3.687634 4.240439 11 H 4.554285 5.588527 3.922134 4.782598 5.330004 12 H 2.879190 3.891494 2.405257 3.419603 4.205198 13 C 3.708444 4.782411 3.264276 3.394722 3.675409 14 H 2.879579 3.891776 2.406085 2.938615 3.330231 15 H 4.554514 5.588704 3.922602 4.450981 4.669835 16 C 4.398713 5.431497 4.276457 3.773976 4.205807 17 H 4.859495 5.811470 4.744552 4.477143 5.020639 18 C 4.399113 5.431834 4.277090 3.228465 3.074486 19 H 4.860149 5.812042 4.745571 3.646481 3.264495 20 C 4.915370 5.928932 4.986853 3.348719 3.108729 21 H 5.707297 6.655684 5.894916 3.845246 3.328069 22 C 4.915180 5.928767 4.986569 3.630335 3.728540 23 H 5.707015 6.655429 5.894508 4.251420 4.262291 6 7 8 9 10 6 C 0.000000 7 H 1.068207 0.000000 8 O 2.261074 3.322577 0.000000 9 O 1.405950 2.068579 2.332362 0.000000 10 C 3.395051 3.676088 3.868193 3.371649 0.000000 11 H 4.451355 4.670612 4.845857 4.263360 1.109739 12 H 2.939126 3.331191 3.407429 2.512060 1.113505 13 C 3.687816 4.240759 3.371298 3.868711 1.542679 14 H 3.419744 4.205458 2.511550 3.408086 2.178958 15 H 4.782791 5.330369 4.262935 4.846432 2.178103 16 C 3.228612 3.074959 4.445361 3.624385 1.499196 17 H 3.646638 3.265126 5.157039 3.858847 2.190560 18 C 3.774001 4.205753 3.624512 4.445702 2.574929 19 H 4.477146 5.020480 3.859175 5.157496 3.541300 20 C 3.630249 3.728292 4.194225 4.582588 2.918316 21 H 4.251242 4.261798 4.816329 5.375837 4.003691 22 C 3.348671 3.108696 4.582554 4.194007 2.502309 23 H 3.845092 3.327826 5.375874 4.815896 3.500885 11 12 13 14 15 11 H 0.000000 12 H 1.773455 0.000000 13 C 2.178104 2.178958 0.000000 14 H 2.884950 2.273938 1.113511 0.000000 15 H 2.276957 2.884907 1.109738 1.773460 0.000000 16 C 2.131791 2.122519 2.574931 3.311361 3.318644 17 H 2.501690 2.501419 3.541302 4.203477 4.205471 18 C 3.318603 3.311399 1.499196 2.122522 2.131794 19 H 4.205423 4.203522 2.190559 2.501450 2.501667 20 C 3.706902 3.685384 2.502309 3.202792 3.226922 21 H 4.767476 4.745376 3.500886 4.117801 4.142442 22 C 3.226894 3.202816 2.918317 3.685341 3.706949 23 H 4.142417 4.117821 4.003692 4.745324 4.767531 16 17 18 19 20 16 C 0.000000 17 H 1.089072 0.000000 18 C 2.840950 3.929883 0.000000 19 H 3.929883 5.018709 1.089072 0.000000 20 C 2.439761 3.444642 1.341514 2.128245 0.000000 21 H 3.388744 4.301566 2.129487 2.495570 1.087381 22 C 1.341513 2.128245 2.439762 3.444642 1.461757 23 H 2.129486 2.495569 3.388745 4.301567 2.181240 21 22 23 21 H 0.000000 22 C 2.181240 0.000000 23 H 2.445969 1.087380 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): 1.7654602 0.8322553 0.8008518 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 365.9854588848 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575798663421E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569905 0.000000157 -0.000114474 2 1 0.000045737 0.000000002 -0.000016366 3 1 0.000053868 0.000000027 -0.000007631 4 6 0.000348396 0.000001116 0.000091630 5 1 0.000023352 -0.000000929 0.000015164 6 6 0.000348328 -0.000001059 0.000091835 7 1 0.000023342 0.000000933 0.000015204 8 8 0.000689925 -0.000001668 -0.000092324 9 8 0.000689775 0.000001928 -0.000091860 10 6 -0.000224252 -0.000003305 -0.000107174 11 1 -0.000001660 0.000000859 -0.000006440 12 1 -0.000023549 0.000001525 -0.000024953 13 6 -0.000223471 0.000002953 -0.000107531 14 1 -0.000023540 -0.000001691 -0.000025133 15 1 -0.000001410 -0.000000839 -0.000006510 16 6 -0.000439382 0.000005140 0.000028957 17 1 -0.000037638 0.000000645 0.000003360 18 6 -0.000439489 -0.000005281 0.000029356 19 1 -0.000037678 -0.000000662 0.000003432 20 6 -0.000608633 0.000003932 0.000138601 21 1 -0.000061812 -0.000001037 0.000022323 22 6 -0.000608354 -0.000003801 0.000138295 23 1 -0.000061758 0.000001057 0.000022238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689925 RMS 0.000204201 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 = 0.004191490 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.53466 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550869 0.000316 0.380695 2 1 0 3.626288 0.000377 0.159546 3 1 0 2.274667 0.000637 1.442415 4 6 0 1.082348 0.671812 -1.243972 5 1 0 0.584124 1.448606 -1.781999 6 6 0 1.082513 -0.672639 -1.243516 7 1 0 0.584478 -1.449920 -1.781018 8 8 0 1.949835 1.166209 -0.254189 9 8 0 1.950129 -1.166153 -0.253410 10 6 0 -0.916786 -0.770419 1.502581 11 1 0 -1.356751 -1.137007 2.453146 12 1 0 0.135135 -1.135566 1.494200 13 6 0 -0.917073 0.772264 1.501519 14 1 0 0.134719 1.137789 1.492535 15 1 0 -1.357083 1.139996 2.451620 16 6 0 -1.635569 -1.420484 0.358758 17 1 0 -1.634245 -2.509344 0.380076 18 6 0 -1.636195 1.420483 0.356862 19 1 0 -1.635375 2.509371 0.376741 20 6 0 -2.230926 0.730089 -0.627658 21 1 0 -2.743445 1.221523 -1.451216 22 6 0 -2.230592 -0.731667 -0.626690 23 1 0 -2.742866 -1.224426 -1.449608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097922 0.000000 3 H 1.097058 1.863500 0.000000 4 C 2.290634 2.981999 3.014760 0.000000 5 H 3.262343 3.888667 3.918087 1.068228 0.000000 6 C 2.290633 2.982000 3.014757 1.344451 2.244558 7 H 3.262342 3.888670 3.918083 2.244557 2.898526 8 O 1.457267 2.083468 2.083877 1.405927 2.068603 9 O 1.457267 2.083466 2.083877 2.261056 3.322578 10 C 3.725223 4.799728 3.283827 3.690545 4.238546 11 H 4.567062 5.602225 3.937386 4.784320 5.328119 12 H 2.892385 3.906381 2.423063 3.414881 4.196787 13 C 3.725422 4.799878 3.284221 3.397866 3.673216 14 H 2.892717 3.906612 2.423841 2.933190 3.319811 15 H 4.567241 5.602350 3.937797 4.452799 4.667661 16 C 4.421020 5.453959 4.299284 3.785963 4.212072 17 H 4.879915 5.832713 4.765308 4.487445 5.026043 18 C 4.421419 5.454298 4.299911 3.242477 3.083073 19 H 4.880575 5.833294 4.766323 3.659147 3.272851 20 C 4.941144 5.954756 5.011753 3.370612 3.126223 21 H 5.733847 6.682758 5.919891 3.870637 3.351671 22 C 4.940950 5.954586 5.011469 3.650529 3.743121 23 H 5.733553 6.682487 5.919477 4.274374 4.280707 6 7 8 9 10 6 C 0.000000 7 H 1.068229 0.000000 8 O 2.261057 3.322579 0.000000 9 O 1.405925 2.068602 2.332363 0.000000 10 C 3.398206 3.673899 3.879985 3.385160 0.000000 11 H 4.453197 4.668451 4.854686 4.273377 1.109744 12 H 2.933754 3.320810 3.412941 2.519777 1.113526 13 C 3.690705 4.238844 3.384798 3.880474 1.542684 14 H 3.414958 4.196983 2.519226 3.413530 2.178766 15 H 4.784486 5.328466 4.272914 4.855220 2.178124 16 C 3.242611 3.083523 4.463385 3.646459 1.499188 17 H 3.659278 3.273445 5.172776 3.879846 2.190576 18 C 3.785994 4.212022 3.646594 4.463725 2.574932 19 H 4.487464 5.025898 3.880191 5.173239 3.541315 20 C 3.650453 3.742883 4.220004 4.606193 2.918288 21 H 4.274219 4.280239 4.843842 5.400498 4.003677 22 C 3.370552 3.126176 4.606154 4.219780 2.502275 23 H 3.870461 3.351403 5.400519 4.843396 3.500872 11 12 13 14 15 11 H 0.000000 12 H 1.773501 0.000000 13 C 2.178125 2.178764 0.000000 14 H 2.884779 2.273355 1.113532 0.000000 15 H 2.277004 2.884710 1.109743 1.773506 0.000000 16 C 2.131798 2.122687 2.574934 3.311212 3.318687 17 H 2.501586 2.501848 3.541317 4.203377 4.205449 18 C 3.318622 3.311274 1.499187 2.122688 2.131804 19 H 4.205373 4.203449 2.190576 2.501892 2.501551 20 C 3.706965 3.685267 2.502275 3.202766 3.227008 21 H 4.767560 4.745268 3.500873 4.117828 4.142556 22 C 3.226963 3.202807 2.918290 3.685196 3.707039 23 H 4.142517 4.117862 4.003678 4.745182 4.767648 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 2.840967 3.929896 0.000000 19 H 3.929896 5.018716 1.089070 0.000000 20 C 2.439760 3.444631 1.341502 2.128225 0.000000 21 H 3.388744 4.301549 2.129491 2.495556 1.087396 22 C 1.341502 2.128225 2.439761 3.444632 1.461757 23 H 2.129491 2.495556 3.388746 4.301550 2.181242 21 22 23 21 H 0.000000 22 C 2.181241 0.000000 23 H 2.445949 1.087396 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): 1.7691112 0.8252591 0.7936364 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 365.5685424627 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.576999239203E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532535 0.000000147 -0.000110439 2 1 0.000041197 0.000000003 -0.000018248 3 1 0.000053328 0.000000024 -0.000007583 4 6 0.000295422 0.000001086 0.000114377 5 1 0.000018995 -0.000001213 0.000017680 6 6 0.000295372 -0.000001042 0.000114570 7 1 0.000018988 0.000001216 0.000017719 8 8 0.000617611 -0.000002566 -0.000065292 9 8 0.000617503 0.000002811 -0.000064855 10 6 -0.000177217 -0.000003912 -0.000126318 11 1 0.000002649 0.000001092 -0.000009079 12 1 -0.000020637 0.000001579 -0.000026527 13 6 -0.000176489 0.000003588 -0.000126659 14 1 -0.000020650 -0.000001742 -0.000026699 15 1 0.000002895 -0.000001081 -0.000009163 16 6 -0.000392899 0.000007158 0.000010965 17 1 -0.000033354 0.000000824 0.000001754 18 6 -0.000393033 -0.000007292 0.000011388 19 1 -0.000033396 -0.000000839 0.000001829 20 6 -0.000566584 0.000005265 0.000127971 21 1 -0.000057996 -0.000001304 0.000022517 22 6 -0.000566295 -0.000005123 0.000127665 23 1 -0.000057944 0.000001322 0.000022426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617611 RMS 0.000185124 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 = 0.005685680 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.79233 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564640 0.000319 0.377909 2 1 0 3.639375 0.000378 0.153502 3 1 0 2.291539 0.000645 1.440432 4 6 0 1.089507 0.671810 -1.240820 5 1 0 0.588866 1.448587 -1.776672 6 6 0 1.089670 -0.672637 -1.240359 7 1 0 0.589218 -1.449902 -1.775679 8 8 0 1.961653 1.166210 -0.255169 9 8 0 1.961945 -1.166149 -0.254381 10 6 0 -0.920926 -0.770427 1.499089 11 1 0 -1.356094 -1.137015 2.451868 12 1 0 0.131056 -1.135320 1.485533 13 6 0 -0.921194 0.772261 1.498018 14 1 0 0.130666 1.137501 1.483816 15 1 0 -1.356361 1.140019 2.450345 16 6 0 -1.645464 -1.420492 0.358913 17 1 0 -1.644317 -2.509349 0.380364 18 6 0 -1.646095 1.420489 0.357028 19 1 0 -1.645463 2.509372 0.377050 20 6 0 -2.245642 0.730091 -0.624552 21 1 0 -2.762272 1.221518 -1.445561 22 6 0 -2.245300 -0.731666 -0.623592 23 1 0 -2.761671 -1.224413 -1.443973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097913 0.000000 3 H 1.097060 1.863559 0.000000 4 C 2.290677 2.982747 3.014043 0.000000 5 H 3.262420 3.889535 3.917319 1.068251 0.000000 6 C 2.290676 2.982748 3.014040 1.344447 2.244555 7 H 3.262419 3.889538 3.917315 2.244555 2.898490 8 O 1.457286 2.083489 2.083850 1.405908 2.068635 9 O 1.457285 2.083488 2.083851 2.261041 3.322583 10 C 3.741693 4.816751 3.304228 3.691746 4.234868 11 H 4.578973 5.615234 3.952530 4.784219 5.324355 12 H 2.904969 3.920768 2.441339 3.408424 4.186664 13 C 3.741869 4.816878 3.304597 3.399153 3.668964 14 H 2.905244 3.920947 2.442068 2.925728 3.307190 15 H 4.579100 5.615304 3.952881 4.452660 4.663346 16 C 4.443427 5.476366 4.323113 3.796965 4.217176 17 H 4.900384 5.853853 4.786938 4.496866 5.030425 18 C 4.443828 5.476708 4.323735 3.255327 3.090068 19 H 4.901053 5.854446 4.787951 3.670722 3.279636 20 C 4.967525 5.980909 5.038081 3.392108 3.142937 21 H 5.761281 6.710385 5.946469 3.896190 3.375104 22 C 4.967326 5.980732 5.037795 3.670375 3.757073 23 H 5.760973 6.710098 5.946048 4.297499 4.299037 6 7 8 9 10 6 C 0.000000 7 H 1.068252 0.000000 8 O 2.261041 3.322585 0.000000 9 O 1.405905 2.068633 2.332359 0.000000 10 C 3.399505 3.669650 3.890661 3.397382 0.000000 11 H 4.453083 4.664149 4.862133 4.281824 1.109750 12 H 2.926347 3.308230 3.417334 2.525948 1.113551 13 C 3.691885 4.235145 3.397009 3.891122 1.542689 14 H 3.408433 4.186793 2.525353 3.417853 2.178593 15 H 4.784358 5.324683 4.281321 4.862624 2.178140 16 C 3.255444 3.090494 4.481006 3.668000 1.499180 17 H 3.670823 3.280187 5.188126 3.900284 2.190592 18 C 3.797003 4.217133 3.668145 4.481347 2.574934 19 H 4.496904 5.030298 3.900650 5.188599 3.541329 20 C 3.670309 3.756847 4.245936 4.629961 2.918266 21 H 4.297370 4.298599 4.871915 5.425688 4.003669 22 C 3.392036 3.142875 4.629916 4.245704 2.502248 23 H 3.895991 3.374809 5.425691 4.871455 3.500865 11 12 13 14 15 11 H 0.000000 12 H 1.773533 0.000000 13 C 2.178142 2.178590 0.000000 14 H 2.884614 2.272822 1.113558 0.000000 15 H 2.277035 2.884517 1.109748 1.773537 0.000000 16 C 2.131795 2.122879 2.574936 3.311098 3.318717 17 H 2.501500 2.502260 3.541331 4.203294 4.205428 18 C 3.318626 3.311185 1.499180 2.122878 2.131803 19 H 4.205323 4.203396 2.190591 2.502318 2.501451 20 C 3.706985 3.685229 2.502248 3.202817 3.227050 21 H 4.767595 4.745245 3.500866 4.117936 4.142621 22 C 3.226987 3.202876 2.918268 3.685128 3.707089 23 H 4.142566 4.117986 4.003670 4.745123 4.767719 16 17 18 19 20 16 C 0.000000 17 H 1.089068 0.000000 18 C 2.840982 3.929907 0.000000 19 H 3.929907 5.018723 1.089068 0.000000 20 C 2.439760 3.444622 1.341493 2.128206 0.000000 21 H 3.388747 4.301534 2.129499 2.495545 1.087411 22 C 1.341493 2.128207 2.439761 3.444622 1.461758 23 H 2.129498 2.495544 3.388749 4.301534 2.181244 21 22 23 21 H 0.000000 22 C 2.181243 0.000000 23 H 2.445932 1.087411 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): 1.7733283 0.8185614 0.7866097 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 365.1755654651 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578095606253E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495864 0.000000139 -0.000105525 2 1 0.000036555 0.000000002 -0.000019215 3 1 0.000052157 0.000000023 -0.000007995 4 6 0.000251353 0.000001049 0.000131027 5 1 0.000015548 -0.000001503 0.000019558 6 6 0.000251315 -0.000001024 0.000131216 7 1 0.000015543 0.000001505 0.000019595 8 8 0.000554000 -0.000003525 -0.000043777 9 8 0.000553931 0.000003750 -0.000043362 10 6 -0.000138048 -0.000004552 -0.000140824 11 1 0.000006213 0.000001330 -0.000011447 12 1 -0.000018470 0.000001653 -0.000027549 13 6 -0.000137372 0.000004257 -0.000141151 14 1 -0.000018505 -0.000001810 -0.000027715 15 1 0.000006455 -0.000001326 -0.000011546 16 6 -0.000352326 0.000009264 -0.000003477 17 1 -0.000029643 0.000001017 0.000000490 18 6 -0.000352486 -0.000009388 -0.000003024 19 1 -0.000029688 -0.000001032 0.000000570 20 6 -0.000527188 0.000006668 0.000119440 21 1 -0.000054185 -0.000001589 0.000022839 22 6 -0.000526886 -0.000006514 0.000119129 23 1 -0.000054137 0.000001605 0.000022741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554000 RMS 0.000168655 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 = 0.007519685 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.05001 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578613 0.000323 0.375042 2 1 0 3.652499 0.000379 0.146644 3 1 0 2.309337 0.000654 1.438543 4 6 0 1.096116 0.671808 -1.237012 5 1 0 0.592862 1.448567 -1.770485 6 6 0 1.096279 -0.672634 -1.236546 7 1 0 0.593212 -1.449884 -1.769481 8 8 0 1.973240 1.166209 -0.255810 9 8 0 1.973531 -1.166143 -0.255013 10 6 0 -0.924390 -0.770434 1.494949 11 1 0 -1.354390 -1.137014 2.450081 12 1 0 0.127615 -1.135099 1.475845 13 6 0 -0.924639 0.772258 1.493869 14 1 0 0.127251 1.137237 1.474073 15 1 0 -1.354590 1.140034 2.448562 16 6 0 -1.655125 -1.420500 0.358744 17 1 0 -1.654092 -2.509353 0.380294 18 6 0 -1.655763 1.420493 0.356869 19 1 0 -1.655256 2.509374 0.377005 20 6 0 -2.260606 0.730094 -0.621445 21 1 0 -2.781712 1.221515 -1.439644 22 6 0 -2.260255 -0.731665 -0.620495 23 1 0 -2.781086 -1.224400 -1.438077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097905 0.000000 3 H 1.097062 1.863622 0.000000 4 C 2.290722 2.983356 3.013461 0.000000 5 H 3.262500 3.890246 3.916708 1.068276 0.000000 6 C 2.290720 2.983357 3.013458 1.344443 2.244552 7 H 3.262498 3.890248 3.916704 2.244552 2.898451 8 O 1.457305 2.083516 2.083821 1.405893 2.068674 9 O 1.457305 2.083514 2.083822 2.261027 3.322591 10 C 3.757564 4.833217 3.324869 3.691358 4.229549 11 H 4.589972 5.627470 3.967417 4.782414 5.318854 12 H 2.916907 3.934577 2.459927 3.400368 4.174979 13 C 3.757717 4.833322 3.325212 3.398714 3.662815 14 H 2.917125 3.934703 2.460606 2.916386 3.292549 15 H 4.590045 5.627484 3.967705 4.450691 4.657051 16 C 4.465819 5.498614 4.347713 3.807036 4.221209 17 H 4.920802 5.874798 4.809241 4.505453 5.033864 18 C 4.466224 5.498960 4.348331 3.267083 3.095600 19 H 4.921482 5.875405 4.810254 3.681270 3.284975 20 C 4.994355 6.007266 5.065571 3.413195 3.158920 21 H 5.789428 6.738438 5.974382 3.921835 3.398346 22 C 4.994151 6.007083 5.065284 3.689859 3.770433 23 H 5.789104 6.738133 5.973953 4.320733 4.317265 6 7 8 9 10 6 C 0.000000 7 H 1.068276 0.000000 8 O 2.261028 3.322592 0.000000 9 O 1.405890 2.068672 2.332352 0.000000 10 C 3.399078 3.663505 3.900257 3.408358 0.000000 11 H 4.451140 4.657869 4.868245 4.288758 1.109756 12 H 2.917062 3.293632 3.420670 2.530661 1.113580 13 C 3.691475 4.229804 3.407973 3.900690 1.542693 14 H 3.400309 4.175040 2.530022 3.421118 2.178439 15 H 4.782525 5.319163 4.288212 4.868692 2.178150 16 C 3.267182 3.096001 4.498197 3.688976 1.499173 17 H 3.681338 3.285480 5.203068 3.920137 2.190607 18 C 3.807085 4.221175 3.689133 4.498540 2.574936 19 H 4.505516 5.033759 3.920527 5.203554 3.541342 20 C 3.689806 3.770221 4.271924 4.653805 2.918249 21 H 4.320632 4.316859 4.900417 5.451293 4.003666 22 C 3.413111 3.158842 4.653751 4.271685 2.502227 23 H 3.921610 3.398023 5.451274 4.899941 3.500864 11 12 13 14 15 11 H 0.000000 12 H 1.773550 0.000000 13 C 2.178153 2.178434 0.000000 14 H 2.884454 2.272337 1.113586 0.000000 15 H 2.277049 2.884327 1.109755 1.773553 0.000000 16 C 2.131783 2.123094 2.574938 3.311018 3.318734 17 H 2.501431 2.502655 3.541345 4.203231 4.205408 18 C 3.318615 3.311132 1.499173 2.123091 2.131793 19 H 4.205272 4.203363 2.190607 2.502729 2.501368 20 C 3.706965 3.685263 2.502226 3.202939 3.227051 21 H 4.767585 4.745301 3.500864 4.118120 4.142639 22 C 3.226970 3.203017 2.918250 3.685131 3.707100 23 H 4.142569 4.118186 4.003667 4.745142 4.767746 16 17 18 19 20 16 C 0.000000 17 H 1.089067 0.000000 18 C 2.840994 3.929917 0.000000 19 H 3.929916 5.018728 1.089067 0.000000 20 C 2.439760 3.444613 1.341486 2.128189 0.000000 21 H 3.388752 4.301520 2.129510 2.495535 1.087426 22 C 1.341486 2.128189 2.439761 3.444613 1.461759 23 H 2.129509 2.495535 3.388753 4.301521 2.181246 21 22 23 21 H 0.000000 22 C 2.181246 0.000000 23 H 2.445916 1.087426 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): 1.7780748 0.8121599 0.7797824 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 364.8062175094 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579101456283E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460035 0.000000133 -0.000099973 2 1 0.000031974 0.000000000 -0.000019451 3 1 0.000050460 0.000000022 -0.000008671 4 6 0.000215224 0.000001005 0.000141981 5 1 0.000012903 -0.000001775 0.000020801 6 6 0.000215197 -0.000001004 0.000142166 7 1 0.000012900 0.000001776 0.000020839 8 8 0.000497914 -0.000004462 -0.000026986 9 8 0.000497875 0.000004666 -0.000026582 10 6 -0.000106089 -0.000005178 -0.000150941 11 1 0.000009037 0.000001559 -0.000013512 12 1 -0.000016925 0.000001726 -0.000028016 13 6 -0.000105471 0.000004920 -0.000151250 14 1 -0.000016983 -0.000001880 -0.000028171 15 1 0.000009273 -0.000001565 -0.000013626 16 6 -0.000316860 0.000011379 -0.000014776 17 1 -0.000026413 0.000001214 -0.000000487 18 6 -0.000317043 -0.000011491 -0.000014289 19 1 -0.000026464 -0.000001227 -0.000000403 20 6 -0.000490072 0.000008094 0.000112664 21 1 -0.000050381 -0.000001879 0.000023220 22 6 -0.000489754 -0.000007926 0.000112347 23 1 -0.000050337 0.000001894 0.000023115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497914 RMS 0.000154289 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 = 0.009635181 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.30770 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592693 0.000328 0.372127 2 1 0 3.665586 0.000380 0.139139 3 1 0 2.327840 0.000664 1.436741 4 6 0 1.102240 0.671806 -1.232642 5 1 0 0.596215 1.448544 -1.763567 6 6 0 1.102403 -0.672632 -1.232169 7 1 0 0.596564 -1.449865 -1.762550 8 8 0 1.984586 1.166206 -0.256148 9 8 0 1.984876 -1.166136 -0.255342 10 6 0 -0.927232 -0.770442 1.490222 11 1 0 -1.351736 -1.137005 2.447825 12 1 0 0.124753 -1.134903 1.465247 13 6 0 -0.927462 0.772255 1.489133 14 1 0 0.124415 1.136998 1.463419 15 1 0 -1.351867 1.140040 2.446309 16 6 0 -1.664549 -1.420506 0.358285 17 1 0 -1.663568 -2.509357 0.379904 18 6 0 -1.665195 1.420497 0.356423 19 1 0 -1.664755 2.509375 0.376643 20 6 0 -2.275759 0.730097 -0.618323 21 1 0 -2.801662 1.221513 -1.433469 22 6 0 -2.275399 -0.731663 -0.617383 23 1 0 -2.801010 -1.224388 -1.431926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097899 0.000000 3 H 1.097064 1.863688 0.000000 4 C 2.290767 2.983845 3.012993 0.000000 5 H 3.262582 3.890823 3.916229 1.068301 0.000000 6 C 2.290765 2.983846 3.012989 1.344438 2.244549 7 H 3.262581 3.890826 3.916224 2.244549 2.898410 8 O 1.457325 2.083546 2.083791 1.405882 2.068719 9 O 1.457325 2.083545 2.083792 2.261015 3.322601 10 C 3.772809 4.849079 3.345588 3.689556 4.222788 11 H 4.600061 5.638900 3.981942 4.779083 5.311818 12 H 2.928206 3.947775 2.478693 3.390912 4.161937 13 C 3.772939 4.849161 3.345906 3.396740 3.654999 14 H 2.928367 3.947849 2.479324 2.905389 3.276140 15 H 4.600079 5.638856 3.982167 4.447085 4.649006 16 C 4.488103 5.520623 4.372866 3.816273 4.224306 17 H 4.941086 5.895475 4.832023 4.513291 5.036474 18 C 4.488512 5.520976 4.373482 3.277860 3.099859 19 H 4.941781 5.896100 4.833038 3.690897 3.289049 20 C 5.021492 6.033723 5.093966 3.433900 3.174270 21 H 5.818121 6.766798 6.003363 3.947527 3.421415 22 C 5.021280 6.033532 5.093676 3.709004 3.783280 23 H 5.817780 6.766474 6.002925 4.344034 4.335400 6 7 8 9 10 6 C 0.000000 7 H 1.068301 0.000000 8 O 2.261016 3.322602 0.000000 9 O 1.405879 2.068717 2.332342 0.000000 10 C 3.397116 3.655693 3.908849 3.418178 0.000000 11 H 4.447561 4.649840 4.873120 4.294291 1.109764 12 H 2.906122 3.277267 3.423052 2.534060 1.113610 13 C 3.689653 4.223022 3.417781 3.909254 1.542697 14 H 3.390784 4.161930 2.533377 3.423431 2.178303 15 H 4.779166 5.312108 4.293702 4.873522 2.178155 16 C 3.277938 3.100231 4.514952 3.709386 1.499167 17 H 3.690925 3.289502 5.217600 3.939406 2.190621 18 C 3.816335 4.224285 3.709556 4.515301 2.574938 19 H 4.513381 5.036396 3.939824 5.218102 3.541355 20 C 3.708967 3.783085 4.297895 4.677656 2.918236 21 H 4.343965 4.335031 4.929231 5.477207 4.003666 22 C 3.433801 3.174175 4.677592 4.297648 2.502210 23 H 3.947274 3.421061 5.477164 4.928737 3.500866 11 12 13 14 15 11 H 0.000000 12 H 1.773551 0.000000 13 C 2.178158 2.178297 0.000000 14 H 2.884297 2.271902 1.113618 0.000000 15 H 2.277046 2.884139 1.109762 1.773553 0.000000 16 C 2.131761 2.123331 2.574940 3.310973 3.318737 17 H 2.501377 2.503034 3.541358 4.203188 4.205388 18 C 3.318590 3.311114 1.499166 2.123326 2.131773 19 H 4.205219 4.203351 2.190621 2.503124 2.501299 20 C 3.706906 3.685369 2.502210 3.203132 3.227011 21 H 4.767530 4.745436 3.500866 4.118377 4.142611 22 C 3.226911 3.203229 2.918238 3.685205 3.707073 23 H 4.142524 4.118460 4.003668 4.745238 4.767730 16 17 18 19 20 16 C 0.000000 17 H 1.089066 0.000000 18 C 2.841004 3.929925 0.000000 19 H 3.929924 5.018733 1.089065 0.000000 20 C 2.439761 3.444604 1.341481 2.128171 0.000000 21 H 3.388757 4.301508 2.129523 2.495526 1.087441 22 C 1.341480 2.128171 2.439762 3.444604 1.461760 23 H 2.129522 2.495526 3.388759 4.301509 2.181250 21 22 23 21 H 0.000000 22 C 2.181249 0.000000 23 H 2.445902 1.087441 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): 1.7833019 0.8060393 0.7731544 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 364.4591378608 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580027320386E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425114 0.000000126 -0.000093941 2 1 0.000027606 0.000000001 -0.000019104 3 1 0.000048309 0.000000022 -0.000009433 4 6 0.000186060 0.000000955 0.000147649 5 1 0.000010942 -0.000002009 0.000021422 6 6 0.000186041 -0.000000984 0.000147839 7 1 0.000010942 0.000002009 0.000021461 8 8 0.000448297 -0.000005302 -0.000014243 9 8 0.000448279 0.000005483 -0.000013839 10 6 -0.000080677 -0.000005762 -0.000156900 11 1 0.000011137 0.000001773 -0.000015237 12 1 -0.000015881 0.000001788 -0.000027938 13 6 -0.000080125 0.000005539 -0.000157185 14 1 -0.000015958 -0.000001935 -0.000028081 15 1 0.000011364 -0.000001789 -0.000015363 16 6 -0.000285781 0.000013423 -0.000023274 17 1 -0.000023592 0.000001406 -0.000001217 18 6 -0.000285999 -0.000013521 -0.000022746 19 1 -0.000023644 -0.000001418 -0.000001128 20 6 -0.000454814 0.000009488 0.000107253 21 1 -0.000046583 -0.000002160 0.000023590 22 6 -0.000454492 -0.000009305 0.000106939 23 1 -0.000046544 0.000002173 0.000023478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454814 RMS 0.000141557 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 = 0.011964837 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.56540 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606801 0.000332 0.369192 2 1 0 3.678579 0.000381 0.131151 3 1 0 2.346837 0.000674 1.435013 4 6 0 1.107963 0.671802 -1.227815 5 1 0 0.599058 1.448520 -1.756064 6 6 0 1.108125 -0.672631 -1.227336 7 1 0 0.599405 -1.449846 -1.755033 8 8 0 1.995695 1.166203 -0.256227 9 8 0 1.995984 -1.166128 -0.255410 10 6 0 -0.929528 -0.770449 1.484985 11 1 0 -1.348257 -1.136988 2.445147 12 1 0 0.122389 -1.134733 1.453873 13 6 0 -0.929740 0.772251 1.483887 14 1 0 0.122074 1.136784 1.451989 15 1 0 -1.348321 1.140036 2.443635 16 6 0 -1.673746 -1.420512 0.357580 17 1 0 -1.672758 -2.509360 0.379236 18 6 0 -1.674403 1.420500 0.355733 19 1 0 -1.673971 2.509376 0.376006 20 6 0 -2.291056 0.730101 -0.615167 21 1 0 -2.822029 1.221513 -1.427042 22 6 0 -2.290684 -0.731661 -0.614239 23 1 0 -2.821349 -1.224376 -1.425525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097894 0.000000 3 H 1.097067 1.863758 0.000000 4 C 2.290812 2.984235 3.012619 0.000000 5 H 3.262667 3.891290 3.915861 1.068327 0.000000 6 C 2.290810 2.984236 3.012615 1.344433 2.244545 7 H 3.262666 3.891292 3.915855 2.244545 2.898365 8 O 1.457346 2.083579 2.083759 1.405874 2.068770 9 O 1.457345 2.083578 2.083760 2.261004 3.322611 10 C 3.787442 4.864328 3.366259 3.686562 4.214831 11 H 4.609292 5.649537 3.996044 4.774452 5.303495 12 H 2.938913 3.960374 2.497534 3.380292 4.147783 13 C 3.787549 4.864389 3.366553 3.393472 3.645799 14 H 2.939020 3.960398 2.498120 2.893014 3.258266 15 H 4.609254 5.649435 3.996205 4.442085 4.639496 16 C 4.510213 5.542345 4.398378 3.824809 4.226639 17 H 4.961178 5.915839 4.855109 4.520489 5.038400 18 C 4.510628 5.542706 4.398992 3.287816 3.103079 19 H 4.961891 5.916486 4.856128 3.699740 3.292082 20 C 5.048815 6.060200 5.123023 3.454283 3.189127 21 H 5.847216 6.795368 6.033157 3.973250 3.444361 22 C 5.048595 6.060000 5.122730 3.727867 3.795730 23 H 5.846857 6.795022 6.032709 4.367388 4.353483 6 7 8 9 10 6 C 0.000000 7 H 1.068327 0.000000 8 O 2.261005 3.322613 0.000000 9 O 1.405871 2.068767 2.332331 0.000000 10 C 3.393859 3.646496 3.916550 3.426975 0.000000 11 H 4.442586 4.640343 4.876897 4.298582 1.109773 12 H 2.893803 3.259435 3.424620 2.536335 1.113642 13 C 3.686639 4.215045 3.426567 3.916929 1.542701 14 H 3.380098 4.147709 2.535610 3.424931 2.178186 15 H 4.774507 5.303766 4.297950 4.877255 2.178154 16 C 3.287870 3.103419 4.531296 3.729261 1.499161 17 H 3.699724 3.292477 5.231742 3.958121 2.190635 18 C 3.824888 4.226633 3.729447 4.531654 2.574939 19 H 4.520612 5.038353 3.958570 5.232264 3.541367 20 C 3.727846 3.795554 4.323801 4.701470 2.918227 21 H 4.367353 4.353154 4.958258 5.503345 4.003670 22 C 3.454168 3.189015 4.701394 4.323546 2.502197 23 H 3.972967 3.443976 5.503275 4.957747 3.500872 11 12 13 14 15 11 H 0.000000 12 H 1.773536 0.000000 13 C 2.178157 2.178179 0.000000 14 H 2.884142 2.271518 1.113650 0.000000 15 H 2.277024 2.883954 1.109771 1.773537 0.000000 16 C 2.131728 2.123589 2.574941 3.310961 3.318725 17 H 2.501338 2.503397 3.541370 4.203165 4.205365 18 C 3.318549 3.311131 1.499160 2.123583 2.131742 19 H 4.205163 4.203360 2.190635 2.503503 2.501246 20 C 3.706806 3.685546 2.502197 3.203393 3.226929 21 H 4.767429 4.745647 3.500872 4.118706 4.142535 22 C 3.226809 3.203510 2.918228 3.685348 3.707006 23 H 4.142431 4.118806 4.003671 4.745409 4.767668 16 17 18 19 20 16 C 0.000000 17 H 1.089065 0.000000 18 C 2.841013 3.929931 0.000000 19 H 3.929931 5.018737 1.089064 0.000000 20 C 2.439763 3.444596 1.341477 2.128154 0.000000 21 H 3.388764 4.301498 2.129537 2.495518 1.087455 22 C 1.341477 2.128154 2.439764 3.444596 1.461762 23 H 2.129536 2.495518 3.388766 4.301499 2.181254 21 22 23 21 H 0.000000 22 C 2.181254 0.000000 23 H 2.445890 1.087455 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): 1.7889511 0.8001722 0.7667150 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 364.1319964115 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000225 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580880929779E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391120 0.000000122 -0.000087522 2 1 0.000023563 -0.000000001 -0.000018299 3 1 0.000045758 0.000000021 -0.000010129 4 6 0.000162900 0.000000904 0.000148469 5 1 0.000009552 -0.000002188 0.000021445 6 6 0.000162886 -0.000000967 0.000148667 7 1 0.000009553 0.000002184 0.000021486 8 8 0.000404203 -0.000005979 -0.000004968 9 8 0.000404199 0.000006139 -0.000004549 10 6 -0.000061144 -0.000006271 -0.000158938 11 1 0.000012545 0.000001960 -0.000016590 12 1 -0.000015220 0.000001827 -0.000027343 13 6 -0.000060670 0.000006078 -0.000159187 14 1 -0.000015316 -0.000001964 -0.000027471 15 1 0.000012756 -0.000001986 -0.000016725 16 6 -0.000258462 0.000015319 -0.000029268 17 1 -0.000021117 0.000001584 -0.000001737 18 6 -0.000258703 -0.000015397 -0.000028701 19 1 -0.000021171 -0.000001595 -0.000001642 20 6 -0.000421018 0.000010791 0.000102842 21 1 -0.000042784 -0.000002420 0.000023876 22 6 -0.000420681 -0.000010593 0.000102525 23 1 -0.000042751 0.000002432 0.000023759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421018 RMS 0.000130051 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 = 0.014419242 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 10.82312 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620877 0.000337 0.366264 2 1 0 3.691440 0.000382 0.122839 3 1 0 2.366138 0.000685 1.433348 4 6 0 1.113388 0.671798 -1.222647 5 1 0 0.601543 1.448493 -1.748136 6 6 0 1.113549 -0.672630 -1.222161 7 1 0 0.601888 -1.449826 -1.747089 8 8 0 2.006587 1.166199 -0.256093 9 8 0 2.006877 -1.166119 -0.255265 10 6 0 -0.931373 -0.770456 1.479322 11 1 0 -1.344105 -1.136961 2.442102 12 1 0 0.120424 -1.134586 1.441871 13 6 0 -0.931569 0.772247 1.478217 14 1 0 0.120130 1.136597 1.439933 15 1 0 -1.344102 1.140021 2.440595 16 6 0 -1.682743 -1.420516 0.356677 17 1 0 -1.681689 -2.509364 0.378337 18 6 0 -1.683412 1.420503 0.354847 19 1 0 -1.682932 2.509377 0.375141 20 6 0 -2.306461 0.730105 -0.611959 21 1 0 -2.842726 1.221515 -1.420368 22 6 0 -2.306077 -0.731659 -0.611043 23 1 0 -2.842016 -1.224364 -1.418880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097889 0.000000 3 H 1.097069 1.863829 0.000000 4 C 2.290856 2.984541 3.012323 0.000000 5 H 3.262753 3.891663 3.915582 1.068353 0.000000 6 C 2.290855 2.984542 3.012318 1.344429 2.244541 7 H 3.262751 3.891666 3.915576 2.244540 2.898319 8 O 1.457366 2.083614 2.083725 1.405868 2.068824 9 O 1.457365 2.083613 2.083726 2.260994 3.322623 10 C 3.801513 4.878999 3.386791 3.682633 4.205954 11 H 4.617752 5.659439 4.009705 4.768781 5.294168 12 H 2.949110 3.972425 2.516376 3.368778 4.132786 13 C 3.801599 4.879040 3.387063 3.389189 3.635532 14 H 2.949167 3.972402 2.516921 2.879571 3.239262 15 H 4.617661 5.659281 4.009803 4.435971 4.628840 16 C 4.532114 5.563765 4.424079 3.832805 4.228405 17 H 4.981046 5.935876 4.878351 4.527184 5.039808 18 C 4.532539 5.564136 4.424693 3.297141 3.105534 19 H 4.981780 5.936547 4.879376 3.707968 3.294330 20 C 5.076234 6.086645 5.152526 3.474437 3.203665 21 H 5.876588 6.824074 6.063530 3.999015 3.467267 22 C 5.076005 6.086434 5.152229 3.746531 3.807926 23 H 5.876209 6.823705 6.063070 4.390804 4.371575 6 7 8 9 10 6 C 0.000000 7 H 1.068353 0.000000 8 O 2.260995 3.322624 0.000000 9 O 1.405864 2.068821 2.332319 0.000000 10 C 3.389585 3.636228 3.923507 3.434916 0.000000 11 H 4.436496 4.629697 4.879749 4.301828 1.109784 12 H 2.880411 3.240471 3.425538 2.537710 1.113673 13 C 3.682692 4.206150 3.434500 3.923861 1.542704 14 H 3.368520 4.132648 2.536947 3.425786 2.178087 15 H 4.768809 5.294420 4.301155 4.880062 2.178146 16 C 3.297167 3.105838 4.547278 3.748664 1.499155 17 H 3.707902 3.294659 5.245536 3.976339 2.190649 18 C 3.832904 4.228418 3.748868 4.547646 2.574939 19 H 4.527345 5.039797 3.976825 5.246082 3.541379 20 C 3.746530 3.807771 4.349621 4.725229 2.918220 21 H 4.390807 4.371291 4.987428 5.529640 4.003676 22 C 3.474305 3.203534 4.725138 4.349357 2.502188 23 H 3.998700 3.466847 5.529540 4.986898 3.500880 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 C 2.178150 2.178078 0.000000 14 H 2.883989 2.271184 1.113681 0.000000 15 H 2.276983 2.883769 1.109781 1.773504 0.000000 16 C 2.131685 2.123867 2.574942 3.310985 3.318696 17 H 2.501316 2.503743 3.541382 4.203161 4.205340 18 C 3.318492 3.311182 1.499155 2.123860 2.131701 19 H 4.205105 4.203388 2.190649 2.503865 2.501208 20 C 3.706664 3.685792 2.502187 3.203723 3.226802 21 H 4.767279 4.745933 3.500880 4.119108 4.142409 22 C 3.226664 3.203859 2.918222 3.685562 3.706897 23 H 4.142289 4.119224 4.003678 4.745656 4.767558 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 2.841020 3.929937 0.000000 19 H 3.929936 5.018742 1.089063 0.000000 20 C 2.439765 3.444588 1.341474 2.128136 0.000000 21 H 3.388772 4.301488 2.129552 2.495509 1.087469 22 C 1.341474 2.128137 2.439766 3.444588 1.461765 23 H 2.129551 2.495509 3.388774 4.301490 2.181259 21 22 23 21 H 0.000000 22 C 2.181259 0.000000 23 H 2.445880 1.087469 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): 1.7949570 0.7945212 0.7604447 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 363.8216524694 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581667675747E-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=3.88D-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=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358024 0.000000116 -0.000080781 2 1 0.000019931 0.000000000 -0.000017131 3 1 0.000042856 0.000000021 -0.000010639 4 6 0.000144805 0.000000851 0.000144928 5 1 0.000008622 -0.000002298 0.000020906 6 6 0.000144796 -0.000000949 0.000145137 7 1 0.000008625 0.000002293 0.000020950 8 8 0.000364795 -0.000006454 0.000001347 9 8 0.000364801 0.000006589 0.000001791 10 6 -0.000046815 -0.000006682 -0.000157317 11 1 0.000013305 0.000002113 -0.000017550 12 1 -0.000014839 0.000001840 -0.000026275 13 6 -0.000046424 0.000006517 -0.000157525 14 1 -0.000014949 -0.000001965 -0.000026385 15 1 0.000013499 -0.000002147 -0.000017688 16 6 -0.000234322 0.000017006 -0.000033034 17 1 -0.000018937 0.000001743 -0.000002072 18 6 -0.000234581 -0.000017068 -0.000032429 19 1 -0.000018991 -0.000001751 -0.000001972 20 6 -0.000388301 0.000011975 0.000099068 21 1 -0.000038985 -0.000002648 0.000024021 22 6 -0.000387959 -0.000011760 0.000098752 23 1 -0.000038955 0.000002659 0.000023899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388301 RMS 0.000119430 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 = 0.016995136 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.08085 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.634876 0.000342 0.363363 2 1 0 3.704149 0.000383 0.114355 3 1 0 2.385571 0.000698 1.431732 4 6 0 1.118629 0.671794 -1.217260 5 1 0 0.603832 1.448463 -1.739948 6 6 0 1.118790 -0.672631 -1.216765 7 1 0 0.604177 -1.449807 -1.738882 8 8 0 2.017298 1.166195 -0.255797 9 8 0 2.017587 -1.166111 -0.254955 10 6 0 -0.932875 -0.770464 1.473323 11 1 0 -1.339443 -1.136925 2.438754 12 1 0 0.118747 -1.134464 1.429393 13 6 0 -0.933056 0.772243 1.472211 14 1 0 0.118471 1.136435 1.427404 15 1 0 -1.339378 1.139994 2.437252 16 6 0 -1.691578 -1.420519 0.355626 17 1 0 -1.690401 -2.509366 0.377254 18 6 0 -1.692262 1.420505 0.353815 19 1 0 -1.691677 2.509379 0.374098 20 6 0 -2.321952 0.730111 -0.608677 21 1 0 -2.863680 1.221519 -1.413455 22 6 0 -2.321555 -0.731657 -0.607776 23 1 0 -2.862938 -1.224353 -1.411997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097885 0.000000 3 H 1.097071 1.863902 0.000000 4 C 2.290900 2.984779 3.012088 0.000000 5 H 3.262838 3.891959 3.915377 1.068379 0.000000 6 C 2.290898 2.984780 3.012083 1.344425 2.244536 7 H 3.262837 3.891962 3.915370 2.244536 2.898270 8 O 1.457387 2.083650 2.083690 1.405862 2.068880 9 O 1.457386 2.083649 2.083691 2.260985 3.322636 10 C 3.815101 4.893157 3.407125 3.678044 4.196453 11 H 4.625563 5.668697 4.022935 4.762354 5.284137 12 H 2.958903 3.984007 2.535170 3.356651 4.117226 13 C 3.815169 4.893180 3.407375 3.384193 3.624537 14 H 2.958916 3.983943 2.535677 2.865389 3.219481 15 H 4.625420 5.668485 4.022973 4.429048 4.617383 16 C 4.553801 5.584895 4.449832 3.840444 4.229823 17 H 5.000685 5.955597 4.901622 4.533531 5.040879 18 C 4.554237 5.585279 4.450447 3.306048 3.107519 19 H 5.001444 5.956296 4.902654 3.715771 3.296072 20 C 5.103682 6.113034 5.182286 3.494478 3.218077 21 H 5.906138 6.852865 6.094270 4.024857 3.490235 22 C 5.103444 6.112812 5.181985 3.765104 3.820030 23 H 5.905737 6.852471 6.093799 4.414314 4.389760 6 7 8 9 10 6 C 0.000000 7 H 1.068380 0.000000 8 O 2.260985 3.322637 0.000000 9 O 1.405858 2.068877 2.332306 0.000000 10 C 3.384593 3.625230 3.929888 3.442195 0.000000 11 H 4.429593 4.618246 4.881872 4.304250 1.109796 12 H 2.866275 3.220722 3.425988 2.538430 1.113703 13 C 3.678088 4.196631 3.441773 3.930218 1.542708 14 H 3.356335 4.117029 2.537635 3.426177 2.178004 15 H 4.762357 5.284371 4.303542 4.882142 2.178131 16 C 3.306042 3.107782 4.562969 3.767683 1.499150 17 H 3.715649 3.296329 5.259043 3.994146 2.190661 18 C 3.840567 4.229858 3.767908 4.563350 2.574939 19 H 4.533735 5.040910 3.994672 5.259617 3.541390 20 C 3.765124 3.819900 4.375361 4.748934 2.918216 21 H 4.414358 4.389523 5.016689 5.556048 4.003684 22 C 3.494328 3.217926 4.748828 4.375087 2.502181 23 H 4.024509 3.489780 5.555917 5.016140 3.500890 11 12 13 14 15 11 H 0.000000 12 H 1.773452 0.000000 13 C 2.178136 2.177994 0.000000 14 H 2.883836 2.270900 1.113711 0.000000 15 H 2.276920 2.883586 1.109794 1.773451 0.000000 16 C 2.131630 2.124166 2.574942 3.311043 3.318651 17 H 2.501310 2.504071 3.541393 4.203178 4.205312 18 C 3.318418 3.311267 1.499149 2.124157 2.131649 19 H 4.205045 4.203436 2.190662 2.504209 2.501187 20 C 3.706478 3.686107 2.502180 3.204121 3.226630 21 H 4.767081 4.746294 3.500889 4.119580 4.142232 22 C 3.226473 3.204276 2.918217 3.685845 3.706743 23 H 4.142096 4.119712 4.003686 4.745979 4.767399 16 17 18 19 20 16 C 0.000000 17 H 1.089063 0.000000 18 C 2.841025 3.929942 0.000000 19 H 3.929941 5.018746 1.089062 0.000000 20 C 2.439767 3.444580 1.341471 2.128118 0.000000 21 H 3.388781 4.301480 2.129567 2.495499 1.087482 22 C 1.341471 2.128119 2.439768 3.444580 1.461768 23 H 2.129567 2.495500 3.388783 4.301481 2.181265 21 22 23 21 H 0.000000 22 C 2.181264 0.000000 23 H 2.445873 1.087482 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): 1.8012488 0.7890415 0.7543173 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 363.5243579030 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582391130634E-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=3.87D-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 6 0.000325802 0.000000114 -0.000073752 2 1 0.000016755 -0.000000002 -0.000015686 3 1 0.000039652 0.000000022 -0.000010888 4 6 0.000130874 0.000000800 0.000137573 5 1 0.000008049 -0.000002335 0.000019861 6 6 0.000130869 -0.000000936 0.000137792 7 1 0.000008052 0.000002327 0.000019907 8 8 0.000329317 -0.000006698 0.000005156 9 8 0.000329328 0.000006812 0.000005640 10 6 -0.000036979 -0.000006979 -0.000152364 11 1 0.000013480 0.000002226 -0.000018111 12 1 -0.000014647 0.000001825 -0.000024791 13 6 -0.000036681 0.000006837 -0.000152522 14 1 -0.000014767 -0.000001935 -0.000024881 15 1 0.000013652 -0.000002269 -0.000018247 16 6 -0.000212845 0.000018436 -0.000034832 17 1 -0.000017008 0.000001878 -0.000002247 18 6 -0.000213115 -0.000018475 -0.000034192 19 1 -0.000017063 -0.000001884 -0.000002141 20 6 -0.000356361 0.000012993 0.000095605 21 1 -0.000035185 -0.000002838 0.000023975 22 6 -0.000356017 -0.000012764 0.000095294 23 1 -0.000035163 0.000002847 0.000023851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356361 RMS 0.000109430 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 = 0.019737106 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.33860 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648766 0.000347 0.360511 2 1 0 3.716702 0.000384 0.105847 3 1 0 2.404980 0.000712 1.430155 4 6 0 1.123809 0.671788 -1.211775 5 1 0 0.606097 1.448432 -1.731669 6 6 0 1.123969 -0.672633 -1.211270 7 1 0 0.606441 -1.449789 -1.730581 8 8 0 2.027870 1.166190 -0.255390 9 8 0 2.028159 -1.166103 -0.254530 10 6 0 -0.934149 -0.770471 1.467080 11 1 0 -1.334440 -1.136880 2.435167 12 1 0 0.117244 -1.134365 1.416591 13 6 0 -0.934318 0.772239 1.465964 14 1 0 0.116981 1.136300 1.414556 15 1 0 -1.334317 1.139954 2.433673 16 6 0 -1.700298 -1.420522 0.354479 17 1 0 -1.698943 -2.509369 0.376039 18 6 0 -1.700998 1.420508 0.352690 19 1 0 -1.700255 2.509381 0.372927 20 6 0 -2.337515 0.730117 -0.605301 21 1 0 -2.884825 1.221526 -1.406310 22 6 0 -2.337104 -0.731654 -0.604415 23 1 0 -2.884051 -1.224342 -1.404885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097880 0.000000 3 H 1.097073 1.863976 0.000000 4 C 2.290941 2.984963 3.011899 0.000000 5 H 3.262923 3.892194 3.915227 1.068406 0.000000 6 C 2.290939 2.984964 3.011894 1.344421 2.244532 7 H 3.262921 3.892197 3.915220 2.244531 2.898220 8 O 1.457407 2.083686 2.083654 1.405856 2.068937 9 O 1.457407 2.083685 2.083655 2.260975 3.322648 10 C 3.828307 4.906891 3.427224 3.673086 4.186631 11 H 4.632862 5.677423 4.035768 4.755465 5.273712 12 H 2.968414 3.995223 2.553883 3.344199 4.101385 13 C 3.828359 4.906900 3.427455 3.378796 3.613167 14 H 2.968389 3.995124 2.554358 2.850804 3.199279 15 H 4.632673 5.677164 4.035748 4.421634 4.605479 16 C 4.575288 5.605772 4.475521 3.847920 4.231119 17 H 5.020108 5.975038 4.924820 4.539696 5.041808 18 C 4.575737 5.606171 4.476138 3.314765 3.109344 19 H 5.020895 5.975769 4.925861 3.723353 3.297605 20 C 5.131116 6.139363 5.212137 3.514537 3.232573 21 H 5.935787 6.881712 6.125190 4.050827 3.513386 22 C 5.130868 6.139130 5.211832 3.783708 3.832219 23 H 5.935364 6.881294 6.124708 4.437965 4.408133 6 7 8 9 10 6 C 0.000000 7 H 1.068406 0.000000 8 O 2.260976 3.322649 0.000000 9 O 1.405853 2.068934 2.332293 0.000000 10 C 3.379198 3.613852 3.935875 3.449019 0.000000 11 H 4.422194 4.606342 4.883477 4.306088 1.109811 12 H 2.851727 3.200546 3.426159 2.538750 1.113730 13 C 3.673116 4.186794 3.448596 3.936184 1.542710 14 H 3.343833 4.101135 2.537933 3.426297 2.177937 15 H 4.755444 5.273928 4.305351 4.883706 2.178109 16 C 3.314723 3.109562 4.578455 3.786425 1.499144 17 H 3.723168 3.297780 5.272340 4.011642 2.190673 18 C 3.848071 4.231181 3.786673 4.578852 2.574939 19 H 4.539948 5.041886 4.012214 5.272946 3.541400 20 C 3.783752 3.832117 4.401043 4.772609 2.918213 21 H 4.438052 4.407948 5.046013 5.582542 4.003693 22 C 3.514368 3.232402 4.772486 4.400759 2.502176 23 H 4.050444 3.512895 5.582378 5.045445 3.500900 11 12 13 14 15 11 H 0.000000 12 H 1.773383 0.000000 13 C 2.178116 2.177925 0.000000 14 H 2.883682 2.270666 1.113738 0.000000 15 H 2.276835 2.883403 1.109808 1.773381 0.000000 16 C 2.131564 2.124482 2.574942 3.311133 3.318588 17 H 2.501319 2.504380 3.541404 4.203213 4.205279 18 C 3.318329 3.311384 1.499143 2.124472 2.131585 19 H 4.204982 4.203501 2.190674 2.504533 2.501183 20 C 3.706250 3.686486 2.502174 3.204583 3.226412 21 H 4.766835 4.746726 3.500899 4.120119 4.142004 22 C 3.226237 3.204756 2.918214 3.686194 3.706545 23 H 4.141853 4.120266 4.003695 4.746374 4.767190 16 17 18 19 20 16 C 0.000000 17 H 1.089062 0.000000 18 C 2.841030 3.929947 0.000000 19 H 3.929946 5.018751 1.089061 0.000000 20 C 2.439769 3.444572 1.341469 2.128099 0.000000 21 H 3.388790 4.301472 2.129582 2.495488 1.087495 22 C 1.341469 2.128100 2.439771 3.444572 1.461772 23 H 2.129582 2.495489 3.388792 4.301473 2.181272 21 22 23 21 H 0.000000 22 C 2.181271 0.000000 23 H 2.445868 1.087495 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): 1.8077517 0.7836846 0.7483025 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 363.2359802387 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583053590796E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 6 0.000294427 0.000000114 -0.000066472 2 1 0.000014062 -0.000000002 -0.000014044 3 1 0.000036199 0.000000023 -0.000010823 4 6 0.000120234 0.000000744 0.000127015 5 1 0.000007735 -0.000002297 0.000018373 6 6 0.000120222 -0.000000921 0.000127251 7 1 0.000007739 0.000002286 0.000018425 8 8 0.000297099 -0.000006704 0.000006916 9 8 0.000297115 0.000006799 0.000007445 10 6 -0.000030882 -0.000007162 -0.000144479 11 1 0.000013153 0.000002297 -0.000018287 12 1 -0.000014567 0.000001788 -0.000022967 13 6 -0.000030681 0.000007036 -0.000144574 14 1 -0.000014691 -0.000001880 -0.000023035 15 1 0.000013296 -0.000002350 -0.000018417 16 6 -0.000193552 0.000019572 -0.000034934 17 1 -0.000015293 0.000001985 -0.000002281 18 6 -0.000193828 -0.000019590 -0.000034262 19 1 -0.000015344 -0.000001988 -0.000002172 20 6 -0.000324997 0.000013823 0.000092166 21 1 -0.000031401 -0.000002984 0.000023706 22 6 -0.000324660 -0.000013582 0.000091867 23 1 -0.000031385 0.000002992 0.000023582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324997 RMS 0.000099865 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 = 0.022512211 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.59635 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.662525 0.000353 0.357730 2 1 0 3.729103 0.000386 0.097458 3 1 0 2.424221 0.000728 1.428610 4 6 0 1.129051 0.671782 -1.206313 5 1 0 0.608508 1.448398 -1.723467 6 6 0 1.129211 -0.672637 -1.205796 7 1 0 0.608850 -1.449772 -1.722354 8 8 0 2.038352 1.166186 -0.254919 9 8 0 2.038641 -1.166095 -0.254041 10 6 0 -0.935310 -0.770478 1.460686 11 1 0 -1.329261 -1.136828 2.431411 12 1 0 0.115798 -1.134286 1.403609 13 6 0 -0.935471 0.772235 1.459568 14 1 0 0.115544 1.136190 1.401536 15 1 0 -1.329090 1.139901 2.429927 16 6 0 -1.708957 -1.420524 0.353289 17 1 0 -1.707372 -2.509372 0.374744 18 6 0 -1.709676 1.420510 0.351526 19 1 0 -1.708724 2.509383 0.371682 20 6 0 -2.353142 0.730125 -0.601812 21 1 0 -2.906105 1.221534 -1.398945 22 6 0 -2.352716 -0.731650 -0.600943 23 1 0 -2.905298 -1.224330 -1.397555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097876 0.000000 3 H 1.097075 1.864051 0.000000 4 C 2.290980 2.985107 3.011744 0.000000 5 H 3.263005 3.892380 3.915118 1.068431 0.000000 6 C 2.290978 2.985108 3.011738 1.344419 2.244527 7 H 3.263003 3.892384 3.915111 2.244526 2.898170 8 O 1.457428 2.083722 2.083617 1.405850 2.068993 9 O 1.457428 2.083721 2.083617 2.260966 3.322660 10 C 3.841238 4.920302 3.447062 3.668049 4.176794 11 H 4.639794 5.685740 4.048243 4.748411 5.263208 12 H 2.977766 4.006181 2.572489 3.331705 4.085539 13 C 3.841279 4.920300 3.447276 3.373317 3.601775 14 H 2.977713 4.006056 2.572936 2.836151 3.179015 15 H 4.639565 5.685440 4.048172 4.414050 4.593489 16 C 4.596604 5.626450 4.501048 3.855437 4.232526 17 H 5.039346 5.994251 4.947858 4.545853 5.042790 18 C 4.597067 5.626866 4.501666 3.323527 3.111326 19 H 5.040163 5.995017 4.948907 3.730927 3.299227 20 C 5.158507 6.165647 5.241930 3.534755 3.247367 21 H 5.965469 6.910601 6.156119 4.076986 3.536846 22 C 5.158248 6.165401 5.241621 3.802472 3.844674 23 H 5.965025 6.910157 6.155627 4.461814 4.426796 6 7 8 9 10 6 C 0.000000 7 H 1.068432 0.000000 8 O 2.260967 3.322661 0.000000 9 O 1.405846 2.068989 2.332281 0.000000 10 C 3.373714 3.602445 3.941654 3.455602 0.000000 11 H 4.414616 4.594341 4.884779 4.307583 1.109828 12 H 2.837098 3.180295 3.426237 2.538925 1.113752 13 C 3.668070 4.176945 3.455183 3.941944 1.542713 14 H 3.331300 4.085247 2.538097 3.426333 2.177883 15 H 4.748371 5.263407 4.306827 4.884968 2.178082 16 C 3.323444 3.111492 4.593834 3.805007 1.499138 17 H 3.730672 3.299312 5.285513 4.028943 2.190685 18 C 3.855619 4.232619 3.805282 4.594248 2.574938 19 H 4.546159 5.042920 4.029564 5.286153 3.541410 20 C 3.802541 3.844601 4.426703 4.796285 2.918211 21 H 4.461946 4.426667 5.075383 5.609108 4.003702 22 C 3.534565 3.247173 4.796143 4.426409 2.502171 23 H 4.076568 3.536320 5.608909 5.074796 3.500910 11 12 13 14 15 11 H 0.000000 12 H 1.773296 0.000000 13 C 2.178089 2.177871 0.000000 14 H 2.883525 2.270478 1.113761 0.000000 15 H 2.276730 2.883221 1.109825 1.773293 0.000000 16 C 2.131488 2.124814 2.574941 3.311255 3.318508 17 H 2.501344 2.504670 3.541414 4.203266 4.205243 18 C 3.318225 3.311529 1.499137 2.124803 2.131511 19 H 4.204918 4.203580 2.190685 2.504837 2.501195 20 C 3.705981 3.686924 2.502170 3.205106 3.226149 21 H 4.766544 4.747220 3.500909 4.120721 4.141727 22 C 3.225958 3.205294 2.918212 3.686605 3.706304 23 H 4.141562 4.120880 4.003704 4.746836 4.766932 16 17 18 19 20 16 C 0.000000 17 H 1.089061 0.000000 18 C 2.841035 3.929951 0.000000 19 H 3.929950 5.018756 1.089060 0.000000 20 C 2.439771 3.444564 1.341467 2.128080 0.000000 21 H 3.388799 4.301464 2.129597 2.495475 1.087507 22 C 1.341466 2.128081 2.439773 3.444564 1.461776 23 H 2.129596 2.495476 3.388802 4.301466 2.181279 21 22 23 21 H 0.000000 22 C 2.181279 0.000000 23 H 2.445865 1.087507 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): 1.8143872 0.7784008 0.7423692 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 362.9522406223 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583656605660E-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=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-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=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263928 0.000000118 -0.000058994 2 1 0.000011840 -0.000000004 -0.000012269 3 1 0.000032565 0.000000024 -0.000010421 4 6 0.000112010 0.000000680 0.000113948 5 1 0.000007584 -0.000002183 0.000016534 6 6 0.000112002 -0.000000898 0.000114201 7 1 0.000007589 0.000002169 0.000016589 8 8 0.000267553 -0.000006479 0.000007092 9 8 0.000267567 0.000006560 0.000007667 10 6 -0.000027720 -0.000007236 -0.000134172 11 1 0.000012422 0.000002332 -0.000018113 12 1 -0.000014533 0.000001733 -0.000020891 13 6 -0.000027611 0.000007117 -0.000134206 14 1 -0.000014651 -0.000001807 -0.000020937 15 1 0.000012533 -0.000002389 -0.000018224 16 6 -0.000176013 0.000020390 -0.000033619 17 1 -0.000013754 0.000002060 -0.000002199 18 6 -0.000176283 -0.000020384 -0.000032922 19 1 -0.000013803 -0.000002060 -0.000002088 20 6 -0.000294124 0.000014424 0.000088516 21 1 -0.000027655 -0.000003082 0.000023195 22 6 -0.000293800 -0.000014176 0.000088239 23 1 -0.000027646 0.000003091 0.000023074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294124 RMS 0.000090624 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 = 0.025319721 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.85411 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676133 0.000360 0.355042 2 1 0 3.741364 0.000388 0.089329 3 1 0 2.443156 0.000747 1.427095 4 6 0 1.134478 0.671775 -1.200996 5 1 0 0.611232 1.448362 -1.715510 6 6 0 1.134637 -0.672643 -1.200465 7 1 0 0.611573 -1.449758 -1.714366 8 8 0 2.048793 1.166182 -0.254434 9 8 0 2.049081 -1.166088 -0.253531 10 6 0 -0.936471 -0.770485 1.454228 11 1 0 -1.324064 -1.136769 2.427556 12 1 0 0.114302 -1.134227 1.390583 13 6 0 -0.936627 0.772230 1.453112 14 1 0 0.114049 1.136104 1.388482 15 1 0 -1.323855 1.139835 2.426084 16 6 0 -1.717610 -1.420525 0.352108 17 1 0 -1.715750 -2.509374 0.373424 18 6 0 -1.718349 1.420513 0.350373 19 1 0 -1.717143 2.509387 0.370416 20 6 0 -2.368827 0.730134 -0.598195 21 1 0 -2.927466 1.221546 -1.391374 22 6 0 -2.368387 -0.731646 -0.597344 23 1 0 -2.926628 -1.224319 -1.390021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097870 0.000000 3 H 1.097077 1.864125 0.000000 4 C 2.291016 2.985223 3.011608 0.000000 5 H 3.263083 3.892532 3.915036 1.068456 0.000000 6 C 2.291013 2.985224 3.011602 1.344417 2.244523 7 H 3.263082 3.892536 3.915028 2.244522 2.898121 8 O 1.457449 2.083758 2.083579 1.405842 2.069046 9 O 1.457448 2.083756 2.083580 2.260957 3.322671 10 C 3.854001 4.933491 3.466614 3.663217 4.167242 11 H 4.646499 5.693767 4.060395 4.741482 5.252930 12 H 2.987074 4.016988 2.590957 3.319440 4.069953 13 C 3.854034 4.933482 3.466813 3.368064 3.590709 14 H 2.987003 4.016847 2.591382 2.821750 3.159029 15 H 4.646237 5.693435 4.060279 4.406607 4.581763 16 C 4.617781 5.646985 4.526321 3.863192 4.234272 17 H 5.058432 6.013294 4.970657 4.552176 5.044023 18 C 4.618261 5.647421 4.526940 3.332563 3.113776 19 H 5.059281 6.014098 4.971712 3.738702 3.301240 20 C 5.185832 6.191902 5.271526 3.555266 3.262667 21 H 5.995130 6.939525 6.186897 4.103398 3.560743 22 C 5.185562 6.191643 5.271214 3.821524 3.857571 23 H 5.994665 6.939056 6.186397 4.485920 4.445854 6 7 8 9 10 6 C 0.000000 7 H 1.068457 0.000000 8 O 2.260958 3.322672 0.000000 9 O 1.405838 2.069043 2.332270 0.000000 10 C 3.368450 3.591356 3.947405 3.462148 0.000000 11 H 4.407172 4.582594 4.885981 4.308967 1.109847 12 H 2.822707 3.160308 3.426400 2.539193 1.113769 13 C 3.663232 4.167382 3.461740 3.947678 1.542715 14 H 3.319008 4.069629 2.538368 3.426462 2.177842 15 H 4.741425 5.253113 4.308204 4.886135 2.178048 16 C 3.332436 3.113882 4.609201 3.823545 1.499132 17 H 3.738371 3.301225 5.298651 4.046164 2.190696 18 C 3.863409 4.234400 3.823851 4.609635 2.574937 19 H 4.552541 5.044211 4.046839 5.299327 3.541420 20 C 3.821619 3.857532 4.452378 4.819996 2.918208 21 H 4.486099 4.445783 5.104787 5.635735 4.003711 22 C 3.555055 3.262450 4.819835 4.452075 2.502167 23 H 4.102945 3.560181 5.635500 5.104183 3.500920 11 12 13 14 15 11 H 0.000000 12 H 1.773193 0.000000 13 C 2.178055 2.177829 0.000000 14 H 2.883365 2.270331 1.113778 0.000000 15 H 2.276605 2.883039 1.109843 1.773189 0.000000 16 C 2.131403 2.125158 2.574940 3.311404 3.318412 17 H 2.501384 2.504941 3.541424 4.203334 4.205202 18 C 3.318108 3.311697 1.499131 2.125145 2.131427 19 H 4.204853 4.203671 2.190697 2.505121 2.501223 20 C 3.705675 3.687412 2.502165 3.205678 3.225846 21 H 4.766212 4.747768 3.500919 4.121373 4.141405 22 C 3.225641 3.205880 2.918210 3.687070 3.706023 23 H 4.141228 4.121544 4.003713 4.747356 4.766629 16 17 18 19 20 16 C 0.000000 17 H 1.089059 0.000000 18 C 2.841039 3.929956 0.000000 19 H 3.929954 5.018762 1.089059 0.000000 20 C 2.439774 3.444556 1.341464 2.128060 0.000000 21 H 3.388809 4.301457 2.129610 2.495460 1.087519 22 C 1.341464 2.128061 2.439775 3.444557 1.461780 23 H 2.129609 2.495462 3.388811 4.301459 2.181287 21 22 23 21 H 0.000000 22 C 2.181287 0.000000 23 H 2.445865 1.087518 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): 1.8210751 0.7731435 0.7364883 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 362.6689766157 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584201455037E-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=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-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 6 0.000234376 0.000000122 -0.000051367 2 1 0.000010079 -0.000000006 -0.000010446 3 1 0.000028821 0.000000026 -0.000009688 4 6 0.000105386 0.000000629 0.000099185 5 1 0.000007513 -0.000002006 0.000014433 6 6 0.000105384 -0.000000877 0.000099456 7 1 0.000007519 0.000001989 0.000014492 8 8 0.000240131 -0.000006035 0.000006132 9 8 0.000240139 0.000006101 0.000006749 10 6 -0.000026634 -0.000007213 -0.000122063 11 1 0.000011396 0.000002328 -0.000017637 12 1 -0.000014489 0.000001670 -0.000018665 13 6 -0.000026607 0.000007096 -0.000122036 14 1 -0.000014597 -0.000001725 -0.000018692 15 1 0.000011479 -0.000002389 -0.000017730 16 6 -0.000159819 0.000020880 -0.000031194 17 1 -0.000012362 0.000002107 -0.000002026 18 6 -0.000160072 -0.000020854 -0.000030486 19 1 -0.000012405 -0.000002105 -0.000001913 20 6 -0.000263785 0.000014804 0.000084494 21 1 -0.000023988 -0.000003131 0.000022441 22 6 -0.000263479 -0.000014552 0.000084236 23 1 -0.000023985 0.000003141 0.000022325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263785 RMS 0.000081660 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 = 0.028182245 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.11186 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689568 0.000368 0.352475 2 1 0 3.753492 0.000390 0.081602 3 1 0 2.461647 0.000769 1.425617 4 6 0 1.140201 0.671766 -1.195938 5 1 0 0.614424 1.448324 -1.707961 6 6 0 1.140360 -0.672651 -1.195390 7 1 0 0.614764 -1.449748 -1.706781 8 8 0 2.059233 1.166179 -0.253974 9 8 0 2.059521 -1.166082 -0.253044 10 6 0 -0.937731 -0.770492 1.447790 11 1 0 -1.318985 -1.136706 2.423668 12 1 0 0.112657 -1.134183 1.377630 13 6 0 -0.937885 0.772224 1.446680 14 1 0 0.112402 1.136037 1.375512 15 1 0 -1.318747 1.139757 2.422211 16 6 0 -1.726307 -1.420526 0.350985 17 1 0 -1.724134 -2.509376 0.372130 18 6 0 -1.727069 1.420516 0.349282 19 1 0 -1.725570 2.509391 0.369181 20 6 0 -2.384565 0.730144 -0.594436 21 1 0 -2.948861 1.221560 -1.383613 22 6 0 -2.384110 -0.731641 -0.593605 23 1 0 -2.947992 -1.224306 -1.382298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097865 0.000000 3 H 1.097078 1.864199 0.000000 4 C 2.291047 2.985322 3.011479 0.000000 5 H 3.263158 3.892660 3.914966 1.068481 0.000000 6 C 2.291045 2.985323 3.011474 1.344417 2.244520 7 H 3.263156 3.892664 3.914958 2.244520 2.898073 8 O 1.457470 2.083792 2.083541 1.405831 2.069096 9 O 1.457469 2.083790 2.083542 2.260948 3.322681 10 C 3.866682 4.946544 3.485844 3.658853 4.158256 11 H 4.653093 5.701604 4.072240 4.734946 5.243168 12 H 2.996434 4.027732 2.609248 3.307651 4.054872 13 C 3.866712 4.946533 3.486030 3.363326 3.580298 14 H 2.996353 4.027584 2.609654 2.807894 3.139642 15 H 4.652806 5.701247 4.072085 4.399596 4.570633 16 C 4.638846 5.667431 4.551250 3.871372 4.236577 17 H 5.077398 6.032224 4.993139 4.558829 5.045694 18 C 4.639344 5.667888 4.551870 3.342090 3.116987 19 H 5.078279 6.033068 4.994199 3.746879 3.303930 20 C 5.213065 6.218144 5.300790 3.576197 3.278667 21 H 6.024715 6.968475 6.217371 4.130123 3.585195 22 C 5.212784 6.217872 5.300476 3.840979 3.871078 23 H 6.024230 6.967982 6.216864 4.510337 4.465402 6 7 8 9 10 6 C 0.000000 7 H 1.068481 0.000000 8 O 2.260949 3.322682 0.000000 9 O 1.405827 2.069092 2.332261 0.000000 10 C 3.363694 3.580914 3.953289 3.468839 0.000000 11 H 4.400149 4.571432 4.887270 4.310447 1.109868 12 H 2.808847 3.140905 3.426800 2.539763 1.113781 13 C 3.658866 4.158388 3.468450 3.953547 1.542717 14 H 3.307202 4.054526 2.538954 3.426838 2.177810 15 H 4.734878 5.243337 4.309689 4.887390 2.178009 16 C 3.341912 3.117029 4.624645 3.842147 1.499126 17 H 3.746466 3.303805 5.311834 4.063414 2.190706 18 C 3.871628 4.236743 3.842485 4.625100 2.574935 19 H 4.559257 5.045945 4.064146 5.312549 3.541429 20 C 3.841104 3.871074 4.478101 4.843772 2.918206 21 H 4.510564 4.465394 5.134214 5.662412 4.003718 22 C 3.575964 3.278427 4.843591 4.477788 2.502162 23 H 4.129634 3.584598 5.662141 5.133595 3.500928 11 12 13 14 15 11 H 0.000000 12 H 1.773077 0.000000 13 C 2.178017 2.177796 0.000000 14 H 2.883203 2.270221 1.113790 0.000000 15 H 2.276463 2.882858 1.109864 1.773072 0.000000 16 C 2.131310 2.125508 2.574939 3.311574 3.318303 17 H 2.501436 2.505193 3.541433 4.203413 4.205157 18 C 3.317981 3.311885 1.499125 2.125495 2.131335 19 H 4.204789 4.203770 2.190707 2.505383 2.501266 20 C 3.705340 3.687938 2.502161 3.206289 3.225509 21 H 4.765848 4.748356 3.500926 4.122064 4.141046 22 C 3.225292 3.206502 2.918208 3.687575 3.705708 23 H 4.140859 4.122245 4.003721 4.747920 4.766290 16 17 18 19 20 16 C 0.000000 17 H 1.089058 0.000000 18 C 2.841043 3.929960 0.000000 19 H 3.929959 5.018768 1.089057 0.000000 20 C 2.439776 3.444548 1.341461 2.128039 0.000000 21 H 3.388818 4.301451 2.129621 2.495443 1.087529 22 C 1.341461 2.128040 2.439778 3.444549 1.461785 23 H 2.129621 2.495445 3.388821 4.301452 2.181296 21 22 23 21 H 0.000000 22 C 2.181296 0.000000 23 H 2.445867 1.087529 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): 1.8277351 0.7678723 0.7306355 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 362.3824348266 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584689534805E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205901 0.000000117 -0.000043692 2 1 0.000008729 -0.000000004 -0.000008641 3 1 0.000025059 0.000000027 -0.000008655 4 6 0.000099590 0.000000580 0.000083560 5 1 0.000007437 -0.000001772 0.000012184 6 6 0.000099567 -0.000000854 0.000083841 7 1 0.000007447 0.000001754 0.000012246 8 8 0.000214386 -0.000005401 0.000004522 9 8 0.000214410 0.000005464 0.000005189 10 6 -0.000026759 -0.000007110 -0.000108861 11 1 0.000010201 0.000002295 -0.000016931 12 1 -0.000014392 0.000001605 -0.000016393 13 6 -0.000026791 0.000006990 -0.000108790 14 1 -0.000014485 -0.000001645 -0.000016404 15 1 0.000010259 -0.000002358 -0.000017004 16 6 -0.000144617 0.000021054 -0.000028013 17 1 -0.000011082 0.000002124 -0.000001786 18 6 -0.000144848 -0.000021009 -0.000027295 19 1 -0.000011119 -0.000002117 -0.000001674 20 6 -0.000234146 0.000014947 0.000079999 21 1 -0.000020446 -0.000003138 0.000021468 22 6 -0.000233855 -0.000014696 0.000079771 23 1 -0.000020448 0.000003146 0.000021358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234146 RMS 0.000072979 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 = 0.031152629 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.36961 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702799 0.000377 0.350065 2 1 0 3.765491 0.000393 0.074418 3 1 0 2.479558 0.000795 1.424191 4 6 0 1.146317 0.671757 -1.191245 5 1 0 0.618223 1.448285 -1.700972 6 6 0 1.146476 -0.672662 -1.190678 7 1 0 0.618562 -1.449742 -1.699750 8 8 0 2.069704 1.166177 -0.253574 9 8 0 2.069991 -1.166076 -0.252610 10 6 0 -0.939167 -0.770500 1.441442 11 1 0 -1.314131 -1.136639 2.419808 12 1 0 0.110790 -1.134153 1.364846 13 6 0 -0.939323 0.772218 1.440340 14 1 0 0.110528 1.135987 1.362717 15 1 0 -1.313872 1.139669 2.418369 16 6 0 -1.735091 -1.420527 0.349962 17 1 0 -1.732577 -2.509378 0.370909 18 6 0 -1.735876 1.420520 0.348295 19 1 0 -1.734058 2.509395 0.368028 20 6 0 -2.400348 0.730156 -0.590525 21 1 0 -2.970244 1.221578 -1.375678 22 6 0 -2.399878 -0.731634 -0.589715 23 1 0 -2.969345 -1.224293 -1.374403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097859 0.000000 3 H 1.097080 1.864273 0.000000 4 C 2.291075 2.985415 3.011349 0.000000 5 H 3.263226 3.892775 3.914899 1.068504 0.000000 6 C 2.291073 2.985416 3.011344 1.344419 2.244519 7 H 3.263224 3.892779 3.914891 2.244518 2.898027 8 O 1.457491 2.083825 2.083504 1.405817 2.069140 9 O 1.457490 2.083823 2.083506 2.260938 3.322690 10 C 3.879340 4.959520 3.504693 3.655186 4.150088 11 H 4.659654 5.709313 4.083759 4.729038 5.234181 12 H 3.005902 4.038469 2.627297 3.296547 4.040508 13 C 3.879368 4.959509 3.504868 3.359349 3.570834 14 H 3.005818 4.038321 2.627687 2.794832 3.121133 15 H 4.659347 5.708939 4.083568 4.393266 4.560395 16 C 4.659811 5.687824 4.575739 3.880139 4.239634 17 H 5.096261 6.051083 5.015222 4.565959 5.047975 18 C 4.660327 5.688304 4.576358 3.352292 3.121225 19 H 5.097175 6.051970 5.016285 3.755636 3.307558 20 C 5.240172 6.244380 5.329590 3.597653 3.295539 21 H 6.054167 6.997442 6.247393 4.157210 3.610306 22 C 5.239880 6.244094 5.329274 3.860938 3.885341 23 H 6.053663 6.996925 6.246881 4.535111 4.485529 6 7 8 9 10 6 C 0.000000 7 H 1.068504 0.000000 8 O 2.260938 3.322690 0.000000 9 O 1.405813 2.069137 2.332254 0.000000 10 C 3.359693 3.571411 3.959432 3.475820 0.000000 11 H 4.393799 4.561150 4.888790 4.312188 1.109890 12 H 2.795768 3.122366 3.427556 2.540796 1.113787 13 C 3.655200 4.150214 3.475455 3.959676 1.542718 14 H 3.296092 4.040148 2.540015 3.427575 2.177786 15 H 4.728961 5.234334 4.311446 4.888877 2.177966 16 C 3.352059 3.121194 4.640232 3.860892 1.499119 17 H 3.755133 3.307312 5.325132 4.080779 2.190716 18 C 3.880438 4.239843 3.861266 4.640710 2.574933 19 H 4.566456 5.048296 4.081571 5.325887 3.541437 20 C 3.861093 3.885377 4.503889 4.867629 2.918203 21 H 4.535389 4.485588 5.163648 5.689125 4.003725 22 C 3.597396 3.295274 4.867426 4.503566 2.502156 23 H 4.156686 3.609675 5.688816 5.163015 3.500933 11 12 13 14 15 11 H 0.000000 12 H 1.772951 0.000000 13 C 2.177975 2.177771 0.000000 14 H 2.883041 2.270141 1.113796 0.000000 15 H 2.276309 2.882680 1.109886 1.772944 0.000000 16 C 2.131212 2.125859 2.574937 3.311759 3.318183 17 H 2.501499 2.505426 3.541442 4.203500 4.205111 18 C 3.317845 3.312085 1.499118 2.125845 2.131237 19 H 4.204724 4.203874 2.190717 2.505624 2.501321 20 C 3.704983 3.688487 2.502155 3.206922 3.225148 21 H 4.765460 4.748969 3.500932 4.122777 4.140661 22 C 3.224919 3.207146 2.918204 3.688108 3.705369 23 H 4.140466 4.122966 4.003727 4.748512 4.765924 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 2.841047 3.929965 0.000000 19 H 3.929964 5.018775 1.089056 0.000000 20 C 2.439778 3.444540 1.341458 2.128018 0.000000 21 H 3.388828 4.301444 2.129631 2.495424 1.087539 22 C 1.341457 2.128019 2.439781 3.444541 1.461791 23 H 2.129630 2.495427 3.388830 4.301445 2.181306 21 22 23 21 H 0.000000 22 C 2.181305 0.000000 23 H 2.445871 1.087539 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): 1.8342913 0.7625572 0.7247942 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 362.0895898467 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585122614512E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178677 0.000000125 -0.000036099 2 1 0.000007722 -0.000000004 -0.000006919 3 1 0.000021370 0.000000027 -0.000007384 4 6 0.000093911 0.000000527 0.000067927 5 1 0.000007291 -0.000001496 0.000009903 6 6 0.000093904 -0.000000820 0.000068211 7 1 0.000007300 0.000001475 0.000009966 8 8 0.000189988 -0.000004627 0.000002737 9 8 0.000190010 0.000004682 0.000003427 10 6 -0.000027276 -0.000006954 -0.000095332 11 1 0.000008958 0.000002242 -0.000016079 12 1 -0.000014210 0.000001547 -0.000014176 13 6 -0.000027341 0.000006834 -0.000095229 14 1 -0.000014292 -0.000001575 -0.000014180 15 1 0.000009003 -0.000002305 -0.000016139 16 6 -0.000130112 0.000020949 -0.000024433 17 1 -0.000009887 0.000002113 -0.000001510 18 6 -0.000130314 -0.000020888 -0.000023717 19 1 -0.000009918 -0.000002106 -0.000001398 20 6 -0.000205451 0.000014878 0.000075049 21 1 -0.000017074 -0.000003105 0.000020322 22 6 -0.000205180 -0.000014634 0.000074835 23 1 -0.000017080 0.000003114 0.000020220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205451 RMS 0.000064620 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 = 0.034334185 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.62735 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715789 0.000388 0.347850 2 1 0 3.777351 0.000397 0.067911 3 1 0 2.496750 0.000825 1.422844 4 6 0 1.152901 0.671747 -1.187008 5 1 0 0.622742 1.448245 -1.694678 6 6 0 1.153060 -0.672676 -1.186419 7 1 0 0.623080 -1.449742 -1.693408 8 8 0 2.080216 1.166176 -0.253253 9 8 0 2.080502 -1.166072 -0.252250 10 6 0 -0.940830 -0.770507 1.435236 11 1 0 -1.309565 -1.136570 2.416022 12 1 0 0.108655 -1.134134 1.352287 13 6 0 -0.940988 0.772211 1.434145 14 1 0 0.108384 1.135949 1.350152 15 1 0 -1.309285 1.139575 2.414605 16 6 0 -1.743989 -1.420527 0.349074 17 1 0 -1.741116 -2.509380 0.369803 18 6 0 -1.744799 1.420524 0.347447 19 1 0 -1.742644 2.509401 0.366997 20 6 0 -2.416166 0.730169 -0.586455 21 1 0 -2.991582 1.221598 -1.367580 22 6 0 -2.415680 -0.731627 -0.585669 23 1 0 -2.990653 -1.224279 -1.366349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097853 0.000000 3 H 1.097082 1.864344 0.000000 4 C 2.291098 2.985510 3.011211 0.000000 5 H 3.263289 3.892883 3.914827 1.068526 0.000000 6 C 2.291096 2.985511 3.011206 1.344422 2.244519 7 H 3.263287 3.892888 3.914819 2.244518 2.897987 8 O 1.457512 2.083856 2.083469 1.405799 2.069178 9 O 1.457511 2.083854 2.083471 2.260927 3.322697 10 C 3.891985 4.972434 3.523076 3.652393 4.142943 11 H 4.666206 5.716907 4.094888 4.723936 5.226178 12 H 3.015490 4.049211 2.645016 3.286286 4.027029 13 C 3.892013 4.972426 3.523239 3.356324 3.562556 14 H 3.015405 4.049066 2.645389 2.782747 3.103721 15 H 4.665880 5.716517 4.094661 4.387806 4.551287 16 C 4.680664 5.708176 4.599684 3.889618 4.243606 17 H 5.115018 6.069892 5.036817 4.573681 5.051010 18 C 4.681199 5.708681 4.600300 3.363315 3.126706 19 H 5.115968 6.070823 5.037879 3.765114 3.312341 20 C 5.267111 6.270599 5.357795 3.619712 3.313420 21 H 6.083431 7.026409 6.276826 4.184697 3.636166 22 C 5.266808 6.270299 5.357478 3.881473 3.900481 23 H 6.082907 7.025867 6.276310 4.560276 4.506308 6 7 8 9 10 6 C 0.000000 7 H 1.068526 0.000000 8 O 2.260928 3.322697 0.000000 9 O 1.405795 2.069175 2.332248 0.000000 10 C 3.356638 3.563086 3.965912 3.483178 0.000000 11 H 4.388314 4.551989 4.890632 4.314290 1.109914 12 H 2.783659 3.104916 3.428737 2.542389 1.113788 13 C 3.652409 4.143063 3.482843 3.966141 1.542719 14 H 3.285828 4.026657 2.541641 3.428738 2.177766 15 H 4.723851 5.226314 4.313570 4.890683 2.177920 16 C 3.363021 3.126595 4.656004 3.879829 1.499112 17 H 3.764514 3.311962 5.338585 4.098315 2.190726 18 C 3.889964 4.243862 3.880241 4.656505 2.574931 19 H 4.574255 5.051408 4.099172 5.339383 3.541445 20 C 3.881662 3.900560 4.529743 4.891569 2.918198 21 H 4.560609 4.506440 5.193066 5.715852 4.003729 22 C 3.619431 3.313130 4.891342 4.529411 2.502149 23 H 4.184136 3.635501 5.715502 5.192419 3.500937 11 12 13 14 15 11 H 0.000000 12 H 1.772818 0.000000 13 C 2.177930 2.177752 0.000000 14 H 2.882881 2.270084 1.113796 0.000000 15 H 2.276145 2.882503 1.109910 1.772811 0.000000 16 C 2.131110 2.126205 2.574935 3.311950 3.318058 17 H 2.501570 2.505640 3.541450 4.203589 4.205064 18 C 3.317705 3.312291 1.499111 2.126191 2.131137 19 H 4.204660 4.203980 2.190727 2.505847 2.501384 20 C 3.704612 3.689047 2.502147 3.207562 3.224773 21 H 4.765059 4.749592 3.500935 4.123493 4.140263 22 C 3.224534 3.207796 2.918200 3.688650 3.705016 23 H 4.140058 4.123690 4.003731 4.749114 4.765544 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 2.841052 3.929970 0.000000 19 H 3.929969 5.018782 1.089054 0.000000 20 C 2.439781 3.444532 1.341453 2.127996 0.000000 21 H 3.388837 4.301438 2.129638 2.495404 1.087549 22 C 1.341453 2.127997 2.439783 3.444533 1.461796 23 H 2.129638 2.495407 3.388840 4.301439 2.181316 21 22 23 21 H 0.000000 22 C 2.181315 0.000000 23 H 2.445877 1.087548 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): 1.8406783 0.7571811 0.7189574 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 361.7884390389 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000199 0.000000 -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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585502944749E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152899 0.000000129 -0.000028735 2 1 0.000006971 -0.000000003 -0.000005338 3 1 0.000017847 0.000000026 -0.000005966 4 6 0.000087858 0.000000475 0.000053062 5 1 0.000007026 -0.000001196 0.000007700 6 6 0.000087854 -0.000000780 0.000053345 7 1 0.000007038 0.000001175 0.000007765 8 8 0.000166676 -0.000003763 0.000001159 9 8 0.000166705 0.000003814 0.000001860 10 6 -0.000027499 -0.000006773 -0.000082196 11 1 0.000007781 0.000002179 -0.000015180 12 1 -0.000013945 0.000001502 -0.000012098 13 6 -0.000027563 0.000006664 -0.000082089 14 1 -0.000014022 -0.000001527 -0.000012099 15 1 0.000007820 -0.000002241 -0.000015238 16 6 -0.000116097 0.000020641 -0.000020829 17 1 -0.000008751 0.000002084 -0.000001225 18 6 -0.000116270 -0.000020573 -0.000020107 19 1 -0.000008777 -0.000002074 -0.000001112 20 6 -0.000177993 0.000014646 0.000069732 21 1 -0.000013911 -0.000003049 0.000019076 22 6 -0.000177729 -0.000014411 0.000069541 23 1 -0.000013919 0.000003054 0.000018973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177993 RMS 0.000056634 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 = 0.037935677 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.88509 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340512 0.000274 0.378211 2 1 0 3.382647 0.000476 0.031693 3 1 0 2.197719 0.000365 1.466530 4 6 0 0.594815 0.707251 -0.967100 5 1 0 0.364510 1.409079 -1.748244 6 6 0 0.595120 -0.707993 -0.966653 7 1 0 0.364221 -1.410582 -1.746915 8 8 0 1.677246 1.164683 -0.180146 9 8 0 1.677846 -1.164681 -0.179796 10 6 0 -0.722835 -0.769604 1.455296 11 1 0 -1.442790 -1.141979 2.212830 12 1 0 0.268604 -1.158182 1.764938 13 6 0 -0.723667 0.771586 1.454347 14 1 0 0.267040 1.161639 1.764461 15 1 0 -1.444815 1.144100 2.210687 16 6 0 -1.096834 -1.351142 0.115051 17 1 0 -0.953405 -2.427882 0.028222 18 6 0 -1.097120 1.351016 0.113029 19 1 0 -0.954172 2.427707 0.024717 20 6 0 -2.044995 0.696684 -0.686396 21 1 0 -2.645298 1.249536 -1.402072 22 6 0 -2.044847 -0.698237 -0.685332 23 1 0 -2.645100 -1.252312 -1.400108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098235 0.000000 3 H 1.097647 1.860863 0.000000 4 C 2.314549 3.044524 2.998590 0.000000 5 H 3.226628 3.776439 3.959785 1.075076 0.000000 6 C 2.314453 3.044492 2.998412 1.415245 2.268493 7 H 3.226826 3.776961 3.959636 2.268591 2.819662 8 O 1.451735 2.075728 2.082804 1.414284 2.059596 9 O 1.451763 2.075733 2.082784 2.301507 3.287723 10 C 3.337202 4.413009 3.020367 3.128147 4.023885 11 H 4.357057 5.417324 3.887830 4.205168 5.046220 12 H 2.749153 3.747519 2.269971 3.324198 4.352296 13 C 3.337992 4.413657 3.021494 2.757887 3.441964 14 H 2.751318 3.749373 2.272630 2.788428 3.522758 15 H 4.358327 5.418513 3.889725 3.801218 4.360849 16 C 3.702827 4.679698 3.808825 2.875711 3.636787 17 H 4.107106 4.969737 4.230212 3.635479 4.428883 18 C 3.702991 4.679625 3.809487 2.108022 2.367292 19 H 4.107594 4.969859 4.231457 2.518537 2.433088 20 C 4.566295 5.519027 4.808386 2.654714 2.727773 21 H 5.439519 6.320756 5.765771 3.313850 3.033848 22 C 4.566225 5.519059 4.808110 3.003765 3.372769 23 H 5.439459 6.320860 5.765389 3.811093 4.032612 6 7 8 9 10 6 C 0.000000 7 H 1.075060 0.000000 8 O 2.301414 3.287977 0.000000 9 O 1.414214 2.059597 2.329364 0.000000 10 C 2.758013 3.441903 3.489488 2.931361 0.000000 11 H 3.801386 4.360850 4.558690 3.932371 1.109439 12 H 2.787629 3.522210 3.341158 2.401666 1.108973 13 C 3.128833 4.024107 2.930952 3.490962 1.541191 14 H 3.325981 4.353795 2.402122 3.343991 2.192062 15 H 4.205601 5.045952 3.932401 4.560252 2.180399 16 C 2.108657 2.367516 3.756600 2.796525 1.508084 17 H 2.519072 2.433546 4.457608 2.926163 2.199906 18 C 2.875571 3.636115 2.796030 3.756982 2.537479 19 H 3.635345 4.428239 2.926014 4.458093 3.510395 20 C 3.003643 3.371883 3.785551 4.192955 2.912895 21 H 3.810751 4.031420 4.492738 5.100194 3.992161 22 C 2.654932 2.727270 4.192811 3.785707 2.516962 23 H 3.314090 3.033370 5.100279 4.492739 3.475837 11 12 13 14 15 11 H 0.000000 12 H 1.769106 0.000000 13 C 2.180404 2.192048 0.000000 14 H 2.903654 2.319822 1.108969 0.000000 15 H 2.286081 2.904308 1.109447 1.769145 0.000000 16 C 2.136378 2.150298 2.537507 3.300724 3.277044 17 H 2.581774 2.474192 3.510442 4.169973 4.214700 18 C 3.277754 3.300012 1.508091 2.150354 2.136323 19 H 4.215357 4.169191 2.199934 2.474064 2.582022 20 C 3.485519 3.847377 2.516803 3.401234 2.992238 21 H 4.498098 4.931317 3.475663 4.303065 3.808452 22 C 2.993112 3.401092 2.912751 3.847784 3.484418 23 H 3.809336 4.303028 3.991989 4.931756 4.496812 16 17 18 19 20 16 C 0.000000 17 H 1.089716 0.000000 18 C 2.702159 3.782580 0.000000 19 H 3.782620 4.855590 1.089723 0.000000 20 C 2.394769 3.386025 1.402033 2.166107 0.000000 21 H 3.385695 4.293210 2.168567 2.506735 1.085450 22 C 1.402008 2.166120 2.394787 3.386040 1.394922 23 H 2.168548 2.506776 3.385726 4.293239 2.160577 21 22 23 21 H 0.000000 22 C 2.160574 0.000000 23 H 2.501849 1.085453 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): 1.9035739 1.1010197 1.0259658 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 383.5244825944 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= 0.013010 0.000001 -0.004447 Rot= 0.999988 0.000001 0.004853 -0.000003 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669955868352E-02 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.73D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808233 0.000001242 -0.000478157 2 1 -0.000078080 -0.000000837 -0.000055753 3 1 -0.000010442 0.000004136 -0.000030200 4 6 -0.011888036 0.007601166 0.008291242 5 1 0.001245083 -0.000757675 -0.000859689 6 6 -0.011898868 -0.007600837 0.008283016 7 1 0.001254169 0.000760009 -0.000860715 8 8 -0.000089857 -0.000434326 -0.000650062 9 8 -0.000108910 0.000449030 -0.000647748 10 6 -0.000570853 -0.000132043 0.000745425 11 1 -0.000131987 -0.000048962 -0.000126166 12 1 -0.000052265 0.000040094 0.000226053 13 6 -0.000558985 0.000130274 0.000751401 14 1 -0.000050094 -0.000046933 0.000218442 15 1 -0.000127609 0.000049529 -0.000123757 16 6 0.015037372 0.002751460 -0.005213988 17 1 -0.000072455 0.000071885 -0.000033121 18 6 0.015044245 -0.002758158 -0.005210869 19 1 -0.000066885 -0.000070170 -0.000031827 20 6 -0.002462171 -0.005229882 -0.002768853 21 1 -0.000577165 0.000176677 0.000663731 22 6 -0.002452670 0.005220449 -0.002750715 23 1 -0.000575305 -0.000176125 0.000662308 ------------------------------------------------------------------- Cartesian Forces: Max 0.015044245 RMS 0.004084601 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 = 0.000015764 at pt 30 Maximum DWI gradient std dev = 0.023786561 at pt 32 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339606 0.000275 0.377662 2 1 0 3.381706 0.000465 0.030919 3 1 0 2.197611 0.000401 1.466159 4 6 0 0.581491 0.715467 -0.957583 5 1 0 0.380709 1.401164 -1.762436 6 6 0 0.581790 -0.716204 -0.957137 7 1 0 0.380485 -1.402674 -1.761160 8 8 0 1.677231 1.164336 -0.180681 9 8 0 1.677815 -1.164322 -0.180326 10 6 0 -0.723514 -0.769750 1.456168 11 1 0 -1.444500 -1.142676 2.211361 12 1 0 0.268006 -1.157557 1.768000 13 6 0 -0.724333 0.771725 1.455219 14 1 0 0.266495 1.160955 1.767448 15 1 0 -1.446458 1.144811 2.209248 16 6 0 -1.080002 -1.347983 0.109061 17 1 0 -0.954612 -2.427532 0.027993 18 6 0 -1.080284 1.347847 0.107043 19 1 0 -0.955340 2.427350 0.024499 20 6 0 -2.047683 0.690865 -0.689416 21 1 0 -2.653586 1.252351 -1.393432 22 6 0 -2.047530 -0.692425 -0.688341 23 1 0 -2.653362 -1.255118 -1.391467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098273 0.000000 3 H 1.097719 1.860644 0.000000 4 C 2.320636 3.054435 2.999615 0.000000 5 H 3.221768 3.766173 3.960694 1.076234 0.000000 6 C 2.320549 3.054406 2.999461 1.431672 2.274244 7 H 3.221954 3.766653 3.960575 2.274348 2.803838 8 O 1.451043 2.074755 2.082697 1.416230 2.058884 9 O 1.451070 2.074752 2.082710 2.310771 3.281352 10 C 3.337487 4.413321 3.020961 3.120113 4.036284 11 H 4.357550 5.417875 3.889335 4.195181 5.059009 12 H 2.750480 3.748812 2.270539 3.321942 4.361620 13 C 3.338261 4.413958 3.022055 2.744077 3.459857 14 H 2.752538 3.750574 2.273075 2.779114 3.539890 15 H 4.358778 5.419023 3.891156 3.784935 4.379329 16 C 3.685602 4.661679 3.795076 2.855891 3.632352 17 H 4.107115 4.969792 4.230803 3.634476 4.432564 18 C 3.685761 4.661608 3.795709 2.072397 2.373245 19 H 4.107564 4.969887 4.231970 2.501375 2.455854 20 C 4.567699 5.520308 4.811005 2.642929 2.748269 21 H 5.443935 6.326195 5.768774 3.308161 3.060270 22 C 4.567621 5.520330 4.810728 2.994395 3.381292 23 H 5.443855 6.326272 5.768387 3.812575 4.049572 6 7 8 9 10 6 C 0.000000 7 H 1.076205 0.000000 8 O 2.310694 3.281616 0.000000 9 O 1.416162 2.058862 2.328658 0.000000 10 C 2.744217 3.459857 3.490493 2.932607 0.000000 11 H 3.785117 4.379394 4.559537 3.933126 1.108698 12 H 2.778421 3.539450 3.342822 2.404908 1.109390 13 C 3.120794 4.036549 2.932204 3.491933 1.541476 14 H 3.323627 4.363056 2.405284 3.345528 2.191948 15 H 4.195612 5.058808 3.933138 4.561057 2.180669 16 C 2.073035 2.373550 3.741394 2.779034 1.508686 17 H 2.501930 2.456396 4.457764 2.927246 2.200303 18 C 2.855745 3.631721 2.778552 3.741749 2.536068 19 H 3.634324 4.431940 2.927069 4.458202 3.510679 20 C 2.994269 3.380464 3.789191 4.192878 2.913820 21 H 3.812246 4.048452 4.498275 5.106169 3.991777 22 C 2.643131 2.747845 4.192747 3.789322 2.521491 23 H 3.308365 3.059848 5.106250 4.498244 3.474035 11 12 13 14 15 11 H 0.000000 12 H 1.769030 0.000000 13 C 2.180670 2.191962 0.000000 14 H 2.903666 2.318512 1.109381 0.000000 15 H 2.287489 2.904304 1.108701 1.769084 0.000000 16 C 2.143519 2.146035 2.536100 3.295158 3.280106 17 H 2.580299 2.476946 3.510733 4.170617 4.214430 18 C 3.280779 3.294498 1.508707 2.146087 2.143495 19 H 4.215060 4.169884 2.200323 2.476794 2.580549 20 C 3.484280 3.849412 2.521360 3.407724 2.994960 21 H 4.493615 4.933356 3.473878 4.304229 3.801055 22 C 2.995771 3.407590 2.913664 3.849757 3.483209 23 H 3.801890 4.304201 3.991600 4.933733 4.492374 16 17 18 19 20 16 C 0.000000 17 H 1.089826 0.000000 18 C 2.695831 3.778297 0.000000 19 H 3.778337 4.854883 1.089840 0.000000 20 C 2.393924 3.381401 1.414861 2.172158 0.000000 21 H 3.390484 4.295171 2.176194 2.505033 1.085368 22 C 1.414821 2.172142 2.393932 3.381422 1.383290 23 H 2.176159 2.505029 3.390506 4.295208 2.155591 21 22 23 21 H 0.000000 22 C 2.155599 0.000000 23 H 2.507470 1.085376 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): 1.9064896 1.1037927 1.0282484 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 383.6445274879 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= 0.000091 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106418486255E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001705796 0.000001912 -0.001022084 2 1 -0.000152406 -0.000000520 -0.000122440 3 1 -0.000018142 0.000001336 -0.000054943 4 6 -0.023923469 0.014297777 0.017004302 5 1 0.002388637 -0.001395361 -0.001833513 6 6 -0.023916341 -0.014285402 0.017016679 7 1 0.002390101 0.001394253 -0.001837332 8 8 -0.000149486 -0.000853979 -0.001313926 9 8 -0.000165587 0.000867184 -0.001310181 10 6 -0.001110899 -0.000219586 0.001507875 11 1 -0.000279193 -0.000128795 -0.000273043 12 1 -0.000106638 0.000108116 0.000498664 13 6 -0.001098327 0.000214985 0.001502839 14 1 -0.000103545 -0.000110433 0.000494427 15 1 -0.000274706 0.000129658 -0.000272088 16 6 0.029914283 0.005829393 -0.011178450 17 1 -0.000151001 0.000120931 -0.000051907 18 6 0.029926647 -0.005843241 -0.011170650 19 1 -0.000150522 -0.000121319 -0.000050829 20 6 -0.004422348 -0.008987000 -0.005136470 21 1 -0.001234724 0.000416379 0.001371699 22 6 -0.004423487 0.008978395 -0.005140386 23 1 -0.001233052 -0.000414682 0.001371755 ------------------------------------------------------------------- Cartesian Forces: Max 0.029926647 RMS 0.008110981 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 = 0.000015076 at pt 13 Maximum DWI gradient std dev = 0.011046579 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.51546 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338616 0.000276 0.377073 2 1 0 3.380667 0.000462 0.030045 3 1 0 2.197506 0.000407 1.465780 4 6 0 0.567986 0.723398 -0.947857 5 1 0 0.396199 1.392354 -1.775310 6 6 0 0.568290 -0.724128 -0.947402 7 1 0 0.395978 -1.393875 -1.774060 8 8 0 1.677160 1.163969 -0.181236 9 8 0 1.677739 -1.163950 -0.180879 10 6 0 -0.724133 -0.769860 1.456989 11 1 0 -1.446473 -1.143625 2.209373 12 1 0 0.267285 -1.156797 1.771464 13 6 0 -0.724945 0.771834 1.456037 14 1 0 0.265791 1.160185 1.770888 15 1 0 -1.448406 1.145764 2.207263 16 6 0 -1.063087 -1.344678 0.102652 17 1 0 -0.955533 -2.426927 0.027674 18 6 0 -1.063363 1.344535 0.100639 19 1 0 -0.956261 2.426743 0.024187 20 6 0 -2.050120 0.685965 -0.692263 21 1 0 -2.662178 1.255388 -1.384172 22 6 0 -2.049969 -0.687530 -0.691192 23 1 0 -2.661944 -1.258143 -1.382207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098316 0.000000 3 H 1.097814 1.860432 0.000000 4 C 2.326687 3.064327 3.000615 0.000000 5 H 3.216149 3.755492 3.960668 1.077818 0.000000 6 C 2.326596 3.064294 3.000457 1.447526 2.279154 7 H 3.216345 3.755974 3.960567 2.279264 2.786229 8 O 1.450315 2.073722 2.082618 1.418477 2.057691 9 O 1.450342 2.073719 2.082636 2.319889 3.274025 10 C 3.337629 4.413497 3.021483 3.111700 4.046983 11 H 4.358065 5.418458 3.891056 4.184724 5.069943 12 H 2.752010 3.750325 2.271192 3.319678 4.369713 13 C 3.338394 4.414127 3.022567 2.729968 3.476149 14 H 2.754036 3.752059 2.273697 2.770140 3.556182 15 H 4.359274 5.419588 3.892854 3.768157 4.395936 16 C 3.668214 4.643449 3.781380 2.835649 3.625961 17 H 4.106679 4.969392 4.231046 3.632811 4.434505 18 C 3.668366 4.643373 3.782004 2.036284 2.377349 19 H 4.107127 4.969489 4.232203 2.483865 2.477357 20 C 4.568879 5.521331 4.813467 2.630819 2.767029 21 H 5.448415 6.331731 5.771804 3.302627 3.086327 22 C 4.568802 5.521352 4.813193 2.985010 3.388947 23 H 5.448329 6.331800 5.771415 3.814133 4.065944 6 7 8 9 10 6 C 0.000000 7 H 1.077783 0.000000 8 O 2.319808 3.274306 0.000000 9 O 1.418406 2.057669 2.327918 0.000000 10 C 2.730118 3.476165 3.491373 2.933753 0.000000 11 H 3.768351 4.396020 4.560382 3.933753 1.107951 12 H 2.769483 3.555772 3.344658 2.408542 1.109741 13 C 3.112375 4.047258 2.933350 3.492799 1.541695 14 H 3.321331 4.371136 2.408893 3.347326 2.191701 15 H 4.185148 5.069759 3.933754 4.561883 2.181078 16 C 2.036930 2.377675 3.725970 2.761372 1.509813 17 H 2.484418 2.477907 4.457493 2.927922 2.200536 18 C 2.835497 3.625336 2.760892 3.726310 2.534843 19 H 3.632661 4.433889 2.927748 4.457924 3.510709 20 C 2.984883 3.388129 3.792394 4.192926 2.914954 21 H 3.813813 4.064840 4.503917 5.112336 3.991221 22 C 2.631019 2.766620 4.192803 3.792519 2.525728 23 H 3.302823 3.085914 5.112414 4.503877 3.471969 11 12 13 14 15 11 H 0.000000 12 H 1.768871 0.000000 13 C 2.181078 2.191719 0.000000 14 H 2.903731 2.316982 1.109732 0.000000 15 H 2.289392 2.904360 1.107953 1.768926 0.000000 16 C 2.150739 2.142458 2.534879 3.289873 3.283315 17 H 2.578312 2.479782 3.510764 4.171066 4.213983 18 C 3.283972 3.289216 1.509841 2.142514 2.150728 19 H 4.214602 4.170348 2.200552 2.479626 2.578552 20 C 3.482999 3.851765 2.525601 3.414007 2.996786 21 H 4.488515 4.935426 3.471813 4.305400 3.792580 22 C 2.997584 3.413877 2.914795 3.852094 3.481938 23 H 3.793406 4.305380 3.991040 4.935782 4.487286 16 17 18 19 20 16 C 0.000000 17 H 1.090162 0.000000 18 C 2.689213 3.773708 0.000000 19 H 3.773749 4.853671 1.090179 0.000000 20 C 2.393666 3.377355 1.426919 2.177185 0.000000 21 H 3.395302 4.297137 2.183763 2.503138 1.085170 22 C 1.426873 2.177168 2.393674 3.377375 1.373496 23 H 2.183721 2.503130 3.395324 4.297171 2.151721 21 22 23 21 H 0.000000 22 C 2.151732 0.000000 23 H 2.513531 1.085179 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): 1.9095832 1.1066953 1.0305571 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 383.7803247320 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= 0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168451367918E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002562544 0.000001658 -0.001516620 2 1 -0.000223077 -0.000000324 -0.000188699 3 1 -0.000022864 0.000000838 -0.000079374 4 6 -0.033047457 0.018559226 0.023834806 5 1 0.003060154 -0.001984795 -0.002302770 6 6 -0.033037336 -0.018541773 0.023858174 7 1 0.003060290 0.001982655 -0.002308000 8 8 -0.000373055 -0.001217116 -0.001839924 9 8 -0.000387927 0.001230661 -0.001837470 10 6 -0.001366368 -0.000229413 0.001893930 11 1 -0.000446363 -0.000225196 -0.000489871 12 1 -0.000164140 0.000170790 0.000773613 13 6 -0.001353259 0.000225137 0.001885650 14 1 -0.000161608 -0.000172115 0.000769649 15 1 -0.000441998 0.000225777 -0.000489809 16 6 0.040963728 0.008414973 -0.016357751 17 1 -0.000135833 0.000188285 -0.000093035 18 6 0.040979537 -0.008432888 -0.016344390 19 1 -0.000136601 -0.000188835 -0.000091544 20 6 -0.005349523 -0.010203700 -0.006515683 21 1 -0.001750926 0.000626717 0.001981820 22 6 -0.005353403 0.010193444 -0.006524745 23 1 -0.001749427 -0.000624005 0.001982045 ------------------------------------------------------------------- Cartesian Forces: Max 0.040979537 RMS 0.011084534 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 = 0.000017975 at pt 19 Maximum DWI gradient std dev = 0.006532191 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 0.77316 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337505 0.000277 0.376422 2 1 0 3.379513 0.000461 0.029063 3 1 0 2.197390 0.000410 1.465371 4 6 0 0.554267 0.730828 -0.937839 5 1 0 0.410551 1.382746 -1.786487 6 6 0 0.554574 -0.731551 -0.937374 7 1 0 0.410331 -1.384278 -1.785262 8 8 0 1.677002 1.163581 -0.181814 9 8 0 1.677577 -1.163558 -0.181457 10 6 0 -0.724655 -0.769938 1.457715 11 1 0 -1.448884 -1.144859 2.206600 12 1 0 0.266402 -1.155931 1.775506 13 6 0 -0.725462 0.771910 1.456760 14 1 0 0.264918 1.159315 1.774912 15 1 0 -1.450797 1.147000 2.204489 16 6 0 -1.046125 -1.341111 0.095689 17 1 0 -0.955890 -2.425988 0.027112 18 6 0 -1.046395 1.340961 0.093682 19 1 0 -0.956624 2.425802 0.023633 20 6 0 -2.052185 0.682063 -0.694848 21 1 0 -2.670989 1.258655 -1.374238 22 6 0 -2.052036 -0.683632 -0.693781 23 1 0 -2.670749 -1.261397 -1.372272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098380 0.000000 3 H 1.097926 1.860214 0.000000 4 C 2.332579 3.074142 3.001463 0.000000 5 H 3.209758 3.744551 3.959573 1.079747 0.000000 6 C 2.332482 3.074105 3.001299 1.462379 2.282978 7 H 3.209964 3.745039 3.959489 2.283093 2.767024 8 O 1.449540 2.072645 2.082543 1.421051 2.055944 9 O 1.449567 2.072642 2.082563 2.328656 3.265753 10 C 3.337552 4.413475 3.021894 3.102680 4.055563 11 H 4.358627 5.419119 3.893120 4.173526 5.078487 12 H 2.753856 3.752169 2.272009 3.317374 4.376466 13 C 3.338310 4.414099 3.022971 2.715419 3.490314 14 H 2.755859 3.753883 2.274495 2.761583 3.571371 15 H 4.359821 5.420233 3.894899 3.750694 4.409998 16 C 3.650628 4.624990 3.767771 2.814670 3.617166 17 H 4.105512 4.968237 4.230741 3.630040 4.434271 18 C 3.650774 4.624908 3.768388 1.999604 2.378965 19 H 4.105961 4.968338 4.231895 2.465797 2.496731 20 C 4.569664 5.521954 4.815609 2.618209 2.783470 21 H 5.452828 6.337261 5.774744 3.297168 3.111468 22 C 4.569588 5.521975 4.815337 2.975412 3.395329 23 H 5.452738 6.337325 5.774353 3.815549 4.081357 6 7 8 9 10 6 C 0.000000 7 H 1.079709 0.000000 8 O 2.328571 3.266050 0.000000 9 O 1.420977 2.055923 2.327139 0.000000 10 C 2.715576 3.490345 3.492064 2.934713 0.000000 11 H 3.750899 4.410098 4.561204 3.934199 1.107205 12 H 2.760952 3.570983 3.346794 2.412711 1.110034 13 C 3.103347 4.055844 2.934309 3.493478 1.541848 14 H 3.319001 4.377881 2.413043 3.349436 2.191320 15 H 4.173939 5.078314 3.934189 4.562690 2.181652 16 C 2.000255 2.379307 3.710244 2.743517 1.511521 17 H 2.466344 2.497282 4.456543 2.927862 2.200590 18 C 2.814513 3.616546 2.743038 3.710571 2.533771 19 H 3.629894 4.433663 2.927695 4.456969 3.510435 20 C 2.975284 3.394518 3.794984 4.192972 2.916191 21 H 3.815236 4.080265 4.509539 5.118581 3.990409 22 C 2.618406 2.783071 4.192855 3.795104 2.529491 23 H 3.297360 3.111063 5.118657 4.509496 3.469530 11 12 13 14 15 11 H 0.000000 12 H 1.768664 0.000000 13 C 2.181651 2.191339 0.000000 14 H 2.903909 2.315246 1.110025 0.000000 15 H 2.291861 2.904530 1.107205 1.768718 0.000000 16 C 2.157933 2.139814 2.533810 3.284927 3.286562 17 H 2.575752 2.482724 3.510489 4.171279 4.213329 18 C 3.287206 3.284271 1.511555 2.139876 2.157931 19 H 4.213940 4.170571 2.200601 2.482565 2.575980 20 C 3.481382 3.854441 2.529364 3.420007 2.997330 21 H 4.482502 4.937548 3.469372 4.306572 3.782674 22 C 2.998122 3.419883 2.916029 3.854759 3.480326 23 H 3.783498 4.306562 3.990225 4.937888 4.481280 16 17 18 19 20 16 C 0.000000 17 H 1.090781 0.000000 18 C 2.682072 3.768623 0.000000 19 H 3.768664 4.851791 1.090801 0.000000 20 C 2.393812 3.373880 1.437895 2.181077 0.000000 21 H 3.399949 4.299063 2.191088 2.501064 1.084872 22 C 1.437845 2.181061 2.393822 3.373898 1.365695 23 H 2.191042 2.501057 3.399972 4.299093 2.149083 21 22 23 21 H 0.000000 22 C 2.149094 0.000000 23 H 2.520053 1.084881 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): 1.9130567 1.1098139 1.0329638 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 383.9421907955 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= 0.000028 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245824982991E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003337977 0.000001196 -0.001935053 2 1 -0.000287499 -0.000000198 -0.000245955 3 1 -0.000030106 0.000000615 -0.000101162 4 6 -0.039081934 0.020286509 0.028637081 5 1 0.003255723 -0.002450620 -0.002306985 6 6 -0.039074664 -0.020267587 0.028668402 7 1 0.003255776 0.002448561 -0.002312907 8 8 -0.000800853 -0.001493732 -0.002224161 9 8 -0.000814557 0.001507895 -0.002222584 10 6 -0.001315721 -0.000177799 0.001884378 11 1 -0.000629969 -0.000326643 -0.000766817 12 1 -0.000233963 0.000215680 0.001036810 13 6 -0.001302186 0.000173503 0.001873805 14 1 -0.000231842 -0.000216274 0.001032826 15 1 -0.000625645 0.000326795 -0.000767439 16 6 0.047970534 0.010482782 -0.020516624 17 1 -0.000007848 0.000290822 -0.000167429 18 6 0.047985360 -0.010503258 -0.020496914 19 1 -0.000009234 -0.000291396 -0.000165544 20 6 -0.005250157 -0.009504381 -0.006910597 21 1 -0.002089374 0.000785947 0.002463530 22 6 -0.005255732 0.009494008 -0.006920564 23 1 -0.002088133 -0.000782426 0.002463906 ------------------------------------------------------------------- Cartesian Forces: Max 0.047985360 RMS 0.012980947 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004539582 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.03086 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336263 0.000277 0.375711 2 1 0 3.378236 0.000461 0.027976 3 1 0 2.197249 0.000413 1.464924 4 6 0 0.540394 0.737717 -0.927552 5 1 0 0.423429 1.372513 -1.795767 6 6 0 0.540703 -0.738433 -0.927075 7 1 0 0.423209 -1.374052 -1.794566 8 8 0 1.676731 1.163175 -0.182412 9 8 0 1.677303 -1.163149 -0.182054 10 6 0 -0.725065 -0.769984 1.458307 11 1 0 -1.451798 -1.146360 2.202934 12 1 0 0.265315 -1.155019 1.780145 13 6 0 -0.725868 0.771954 1.457347 14 1 0 0.263839 1.158401 1.779534 15 1 0 -1.453694 1.148501 2.200819 16 6 0 -1.029156 -1.337294 0.088216 17 1 0 -0.955522 -2.424683 0.026252 18 6 0 -1.029421 1.337137 0.086217 19 1 0 -0.956262 2.424495 0.022781 20 6 0 -2.053860 0.679028 -0.697161 21 1 0 -2.679907 1.262116 -1.363643 22 6 0 -2.053713 -0.680600 -0.696097 23 1 0 -2.679663 -1.264841 -1.361675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098466 0.000000 3 H 1.098049 1.859987 0.000000 4 C 2.338259 3.083817 3.002121 0.000000 5 H 3.202698 3.733557 3.957424 1.081870 0.000000 6 C 2.338157 3.083777 3.001949 1.476150 2.285710 7 H 3.202914 3.734050 3.957354 2.285829 2.746565 8 O 1.448729 2.071542 2.082468 1.423907 2.053656 9 O 1.448755 2.071539 2.082488 2.337010 3.256662 10 C 3.337221 4.413220 3.022164 3.093036 4.061813 11 H 4.359235 5.419859 3.895548 4.161553 5.084369 12 H 2.756078 3.754398 2.273049 3.315078 4.381844 13 C 3.337973 4.413838 3.023234 2.700433 3.502043 14 H 2.758063 3.756095 2.275520 2.753503 3.585260 15 H 4.360414 5.420958 3.897311 3.732538 4.421139 16 C 3.632877 4.606335 3.754261 2.793017 3.605891 17 H 4.103462 4.966164 4.229755 3.626056 4.431699 18 C 3.633019 4.606250 3.754873 1.962487 2.377790 19 H 4.103914 4.966270 4.230908 2.447107 2.513430 20 C 4.570004 5.522133 4.817371 2.605126 2.797288 21 H 5.457064 6.342670 5.777485 3.291733 3.135221 22 C 4.569929 5.522155 4.817102 2.965567 3.400115 23 H 5.456971 6.342732 5.777092 3.816735 4.095516 6 7 8 9 10 6 C 0.000000 7 H 1.081830 0.000000 8 O 2.336921 3.256975 0.000000 9 O 1.423832 2.053637 2.326324 0.000000 10 C 2.700595 3.502087 3.492519 2.935427 0.000000 11 H 3.732750 4.421256 4.561965 3.934428 1.106467 12 H 2.752893 3.584894 3.349291 2.417437 1.110264 13 C 3.093694 4.062101 2.935021 3.493922 1.541939 14 H 3.316680 4.383254 2.417751 3.351910 2.190841 15 H 4.161954 5.084205 3.934408 4.563436 2.182386 16 C 1.963137 2.378147 3.694241 2.725489 1.513757 17 H 2.447644 2.513982 4.454776 2.926880 2.200436 18 C 2.792856 3.605278 2.725011 3.694557 2.532829 19 H 3.625913 4.431100 2.926719 4.455200 3.509826 20 C 2.965437 3.399310 3.796930 4.192914 2.917426 21 H 3.816427 4.094436 4.515018 5.124776 3.989265 22 C 2.605320 2.796901 4.192803 3.797048 2.532736 23 H 3.291920 3.134826 5.124851 4.514974 3.466645 11 12 13 14 15 11 H 0.000000 12 H 1.768418 0.000000 13 C 2.182385 2.190860 0.000000 14 H 2.904238 2.313420 1.110254 0.000000 15 H 2.294863 2.904851 1.106466 1.768473 0.000000 16 C 2.164975 2.138107 2.532871 3.280379 3.289757 17 H 2.572614 2.485685 3.509881 4.171250 4.212429 18 C 3.290388 3.279722 1.513795 2.138175 2.164979 19 H 4.213031 4.170551 2.200444 2.485522 2.572829 20 C 3.479234 3.857376 2.532609 3.425719 2.996480 21 H 4.475431 4.939663 3.466485 4.307663 3.771193 22 C 2.997268 3.425601 2.917261 3.857683 3.478183 23 H 3.772018 4.307666 3.989077 4.939989 4.474213 16 17 18 19 20 16 C 0.000000 17 H 1.091639 0.000000 18 C 2.674432 3.763024 0.000000 19 H 3.763064 4.849179 1.091660 0.000000 20 C 2.394241 3.370859 1.447848 2.183963 0.000000 21 H 3.404380 4.300906 2.198141 2.498849 1.084492 22 C 1.447795 2.183950 2.394254 3.370875 1.359628 23 H 2.198091 2.498846 3.404406 4.300933 2.147518 21 22 23 21 H 0.000000 22 C 2.147529 0.000000 23 H 2.526958 1.084502 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): 1.9169738 1.1131704 1.0354891 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 384.1336737674 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332516765101E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004026844 0.000000699 -0.002273722 2 1 -0.000344971 -0.000000131 -0.000293447 3 1 -0.000041153 0.000000510 -0.000119988 4 6 -0.042718992 0.020317894 0.031852789 5 1 0.003109239 -0.002771674 -0.002029428 6 6 -0.042717892 -0.020299681 0.031890453 7 1 0.003109563 0.002770012 -0.002035634 8 8 -0.001386205 -0.001691134 -0.002492274 9 8 -0.001398964 0.001705916 -0.002491167 10 6 -0.001070381 -0.000098959 0.001575823 11 1 -0.000817655 -0.000419082 -0.001072075 12 1 -0.000311935 0.000237697 0.001274921 13 6 -0.001056499 0.000094286 0.001563606 14 1 -0.000310140 -0.000237703 0.001270758 15 1 -0.000813271 0.000418713 -0.001073195 16 6 0.051997282 0.012067417 -0.023680521 17 1 0.000195842 0.000405199 -0.000263780 18 6 0.052007626 -0.012088927 -0.023653921 19 1 0.000194125 -0.000405794 -0.000261544 20 6 -0.004513683 -0.007975347 -0.006676896 21 1 -0.002282848 0.000898105 0.002837338 22 6 -0.004520346 0.007965917 -0.006685986 23 1 -0.002281899 -0.000893934 0.002837891 ------------------------------------------------------------------- Cartesian Forces: Max 0.052007626 RMS 0.014097982 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257411 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28855 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334883 0.000277 0.374943 2 1 0 3.376825 0.000460 0.026786 3 1 0 2.197066 0.000414 1.464439 4 6 0 0.526436 0.744056 -0.917021 5 1 0 0.434596 1.361844 -1.803111 6 6 0 0.526744 -0.744767 -0.916531 7 1 0 0.434378 -1.363390 -1.801934 8 8 0 1.676322 1.162754 -0.183029 9 8 0 1.676890 -1.162724 -0.182671 10 6 0 -0.725356 -0.770001 1.458732 11 1 0 -1.455255 -1.148099 2.198305 12 1 0 0.263988 -1.154117 1.785371 13 6 0 -0.726154 0.771970 1.457769 14 1 0 0.262518 1.157499 1.784744 15 1 0 -1.457134 1.150237 2.196185 16 6 0 -1.012208 -1.333257 0.080297 17 1 0 -0.954323 -2.423013 0.025052 18 6 0 -1.012471 1.333093 0.078307 19 1 0 -0.955070 2.422823 0.021589 20 6 0 -2.055144 0.676705 -0.699206 21 1 0 -2.688841 1.265730 -1.352386 22 6 0 -2.054999 -0.678281 -0.698145 23 1 0 -2.688594 -1.268439 -1.350414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098570 0.000000 3 H 1.098177 1.859751 0.000000 4 C 2.343685 3.093287 3.002559 0.000000 5 H 3.195133 3.722714 3.954323 1.084090 0.000000 6 C 2.343580 3.093246 3.002381 1.488823 2.287428 7 H 3.195357 3.723211 3.954266 2.287548 2.725235 8 O 1.447891 2.070425 2.082392 1.426986 2.050898 9 O 1.447916 2.070422 2.082413 2.344914 3.246931 10 C 3.336614 4.412705 3.022271 3.082784 4.065695 11 H 4.359881 5.420671 3.898345 4.148808 5.087502 12 H 2.758720 3.757049 2.274364 3.312833 4.385928 13 C 3.337359 4.413317 3.023335 2.685031 3.511215 14 H 2.760688 3.758731 2.276822 2.745929 3.597787 15 H 4.361046 5.421755 3.900092 3.713703 4.429197 16 C 3.614990 4.587513 3.740851 2.770794 3.592219 17 H 4.100444 4.963070 4.228012 3.620839 4.426784 18 C 3.615131 4.587427 3.741460 1.925066 2.373724 19 H 4.100900 4.963182 4.229165 2.427778 2.527128 20 C 4.569868 5.521835 4.818716 2.591628 2.808350 21 H 5.461029 6.347860 5.779932 3.286289 3.157253 22 C 4.569795 5.521859 4.818449 2.955462 3.403108 23 H 5.460936 6.347920 5.779538 3.817641 4.108240 6 7 8 9 10 6 C 0.000000 7 H 1.084050 0.000000 8 O 2.344822 3.247257 0.000000 9 O 1.426911 2.050882 2.325478 0.000000 10 C 2.685194 3.511272 3.492704 2.935851 0.000000 11 H 3.713920 4.429331 4.562627 3.934412 1.105748 12 H 2.745338 3.597441 3.352190 2.422717 1.110423 13 C 3.083431 4.065988 2.935442 3.494095 1.541972 14 H 3.314411 4.387331 2.423015 3.354789 2.190305 15 H 4.149194 5.087346 3.934382 4.564082 2.183266 16 C 1.925710 2.374091 3.677989 2.707302 1.516451 17 H 2.428302 2.527680 4.452113 2.924852 2.200071 18 C 2.770630 3.591615 2.706829 3.678298 2.531998 19 H 3.620700 4.426196 2.924699 4.452536 3.508885 20 C 2.955328 3.402310 3.798226 4.192659 2.918561 21 H 3.817336 4.107172 4.520248 5.130812 3.987713 22 C 2.591816 2.807974 4.192554 3.798341 2.535445 23 H 3.286470 3.156871 5.130884 4.520204 3.463242 11 12 13 14 15 11 H 0.000000 12 H 1.768148 0.000000 13 C 2.183265 2.190323 0.000000 14 H 2.904748 2.311617 1.110413 0.000000 15 H 2.298337 2.905352 1.105747 1.768202 0.000000 16 C 2.171758 2.137299 2.532042 3.276268 3.292823 17 H 2.568924 2.488595 3.508939 4.171006 4.211265 18 C 3.293442 3.275611 1.516493 2.137371 2.171766 19 H 4.211859 4.170314 2.200075 2.488429 2.569126 20 C 3.476398 3.860493 2.535317 3.431141 2.994184 21 H 4.467181 4.941697 3.463078 4.308574 3.758031 22 C 2.994970 3.431031 2.918394 3.860791 3.475351 23 H 3.758858 4.308591 3.987522 4.942009 4.465966 16 17 18 19 20 16 C 0.000000 17 H 1.092690 0.000000 18 C 2.666351 3.756933 0.000000 19 H 3.756973 4.845837 1.092713 0.000000 20 C 2.394846 3.368176 1.456894 2.186009 0.000000 21 H 3.408579 4.302640 2.204912 2.496524 1.084050 22 C 1.456839 2.185999 2.394862 3.368190 1.354986 23 H 2.204859 2.496526 3.408607 4.302663 2.146839 21 22 23 21 H 0.000000 22 C 2.146850 0.000000 23 H 2.534170 1.084059 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): 1.9213678 1.1167762 1.0381454 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 384.3567149160 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424364966414E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004628660 0.000000237 -0.002534474 2 1 -0.000396081 -0.000000110 -0.000332525 3 1 -0.000055814 0.000000471 -0.000135799 4 6 -0.044556077 0.019384240 0.033854221 5 1 0.002749042 -0.002958543 -0.001617600 6 6 -0.044563071 -0.019368289 0.033897322 7 1 0.002749645 0.002957347 -0.001623651 8 8 -0.002077548 -0.001822947 -0.002669720 9 8 -0.002089704 0.001838221 -0.002668773 10 6 -0.000730878 -0.000015820 0.001064485 11 1 -0.000997998 -0.000493729 -0.001379150 12 1 -0.000394194 0.000236829 0.001477538 13 6 -0.000716781 0.000010509 0.001051211 14 1 -0.000392659 -0.000236376 0.001473088 15 1 -0.000993465 0.000492792 -0.001380573 16 6 0.053949919 0.013180210 -0.025899221 17 1 0.000436296 0.000512600 -0.000369170 18 6 0.053953077 -0.013201204 -0.025865393 19 1 0.000434388 -0.000513175 -0.000366625 20 6 -0.003468489 -0.006326172 -0.006110913 21 1 -0.002367952 0.000970656 0.003126795 22 6 -0.003475708 0.006318227 -0.006118615 23 1 -0.002367289 -0.000965973 0.003127540 ------------------------------------------------------------------- Cartesian Forces: Max 0.053953077 RMS 0.014669828 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425188 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.54625 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333362 0.000277 0.374124 2 1 0 3.375269 0.000460 0.025493 3 1 0 2.196827 0.000416 1.463912 4 6 0 0.512460 0.749866 -0.906276 5 1 0 0.443928 1.350912 -1.808605 6 6 0 0.512765 -0.750572 -0.905772 7 1 0 0.443712 -1.352462 -1.807450 8 8 0 1.675753 1.162318 -0.183665 9 8 0 1.676318 -1.162285 -0.183307 10 6 0 -0.725528 -0.769993 1.458967 11 1 0 -1.459276 -1.150034 2.192675 12 1 0 0.262389 -1.153277 1.791155 13 6 0 -0.726321 0.771960 1.457999 14 1 0 0.260924 1.156662 1.790511 15 1 0 -1.461138 1.152168 2.190550 16 6 0 -0.995301 -1.329037 0.072009 17 1 0 -0.952243 -2.421007 0.023487 18 6 0 -0.995565 1.328867 0.070031 19 1 0 -0.952997 2.420815 0.020035 20 6 0 -2.056048 0.674939 -0.700997 21 1 0 -2.697723 1.269467 -1.340449 22 6 0 -2.055905 -0.676517 -0.699938 23 1 0 -2.697474 -1.272158 -1.338474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098687 0.000000 3 H 1.098307 1.859509 0.000000 4 C 2.348828 3.102495 3.002758 0.000000 5 H 3.187238 3.712196 3.950426 1.086348 0.000000 6 C 2.348720 3.102456 3.002574 1.500438 2.288249 7 H 3.187467 3.712695 3.950380 2.288367 2.703375 8 O 1.447038 2.069304 2.082317 1.430221 2.047777 9 O 1.447061 2.069301 2.082338 2.352354 3.236748 10 C 3.335717 4.411913 3.022203 3.071963 4.067296 11 H 4.360557 5.421545 3.901503 4.135320 5.087944 12 H 2.761810 3.760145 2.275994 3.310683 4.388872 13 C 3.336457 4.412519 3.023262 2.669244 3.517865 14 H 2.763762 3.761813 2.278441 2.738871 3.608997 15 H 4.361707 5.422613 3.903235 3.694221 4.434188 16 C 3.596992 4.568546 3.727536 2.748131 3.576342 17 H 4.096433 4.958918 4.225489 3.614450 4.419642 18 C 3.597135 4.568461 3.728143 1.887474 2.366834 19 H 4.096894 4.959036 4.226642 2.407839 2.537719 20 C 4.569242 5.521042 4.819622 2.577787 2.816668 21 H 5.464652 6.352748 5.782002 3.280819 3.177386 22 C 4.569171 5.521068 4.819358 2.945105 3.404229 23 H 5.464558 6.352808 5.781608 3.818253 4.119458 6 7 8 9 10 6 C 0.000000 7 H 1.086307 0.000000 8 O 2.352261 3.237086 0.000000 9 O 1.430147 2.047761 2.324603 0.000000 10 C 2.669407 3.517936 3.492594 2.935953 0.000000 11 H 3.694441 4.434337 4.563154 3.934132 1.105055 12 H 2.738297 3.608671 3.355517 2.428534 1.110511 13 C 3.072597 4.067592 2.935541 3.493975 1.541954 14 H 3.312236 4.390266 2.428815 3.358096 2.189751 15 H 4.135689 5.087792 3.934092 4.564594 2.184271 16 C 1.888105 2.367208 3.661523 2.688967 1.519526 17 H 2.408344 2.538269 4.448538 2.921725 2.199511 18 C 2.747966 3.575749 2.688501 3.661827 2.531260 19 H 3.614315 4.419063 2.921580 4.448960 3.507638 20 C 2.944964 3.403439 3.798882 4.192129 2.919513 21 H 3.817949 4.118400 4.525143 5.136597 3.985684 22 C 2.577967 2.816304 4.192030 3.798995 2.537619 23 H 3.280993 3.177017 5.136669 4.525101 3.459251 11 12 13 14 15 11 H 0.000000 12 H 1.767869 0.000000 13 C 2.184270 2.189766 0.000000 14 H 2.905456 2.309940 1.110501 0.000000 15 H 2.302204 2.906052 1.105054 1.767922 0.000000 16 C 2.178197 2.137320 2.531306 3.272621 3.295694 17 H 2.564728 2.491409 3.507692 4.170595 4.209835 18 C 3.296301 3.271964 1.519570 2.137397 2.178206 19 H 4.210422 4.169911 2.199510 2.491239 2.564919 20 C 3.472752 3.863721 2.537489 3.436280 2.990436 21 H 4.457657 4.943571 3.459082 4.309202 3.743108 22 C 2.991220 3.436179 2.919344 3.864010 3.471708 23 H 3.743937 4.309234 3.985489 4.943868 4.456444 16 17 18 19 20 16 C 0.000000 17 H 1.093895 0.000000 18 C 2.657905 3.750413 0.000000 19 H 3.750451 4.841823 1.093920 0.000000 20 C 2.395547 3.365731 1.465172 2.187393 0.000000 21 H 3.412551 4.304256 2.211408 2.494110 1.083563 22 C 1.465116 2.187386 2.395566 3.365743 1.351456 23 H 2.211355 2.494118 3.412582 4.304276 2.146857 21 22 23 21 H 0.000000 22 C 2.146867 0.000000 23 H 2.541626 1.083572 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): 1.9262434 1.1206337 1.0409375 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 384.6118172962 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518426773478E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.83D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005145693 -0.000000168 -0.002722999 2 1 -0.000441577 -0.000000128 -0.000364608 3 1 -0.000073473 0.000000470 -0.000148734 4 6 -0.044976767 0.017928198 0.034868843 5 1 0.002272995 -0.003031628 -0.001168226 6 6 -0.044992949 -0.017915643 0.034916871 7 1 0.002273715 0.003030805 -0.001173729 8 8 -0.002829535 -0.001899086 -0.002774780 9 8 -0.002841461 0.001914641 -0.002773740 10 6 -0.000364627 0.000059685 0.000429323 11 1 -0.001162592 -0.000546374 -0.001669801 12 1 -0.000477505 0.000216081 0.001639233 13 6 -0.000350480 -0.000065809 0.000415569 14 1 -0.000476159 -0.000215290 0.001634430 15 1 -0.001157845 0.000544853 -0.001671320 16 6 0.054376046 0.013832679 -0.027225994 17 1 0.000683671 0.000600707 -0.000473836 18 6 0.054369866 -0.013851650 -0.027184820 19 1 0.000681635 -0.000601203 -0.000471031 20 6 -0.002308119 -0.004863309 -0.005385793 21 1 -0.002372095 0.001010539 0.003348181 22 6 -0.002315369 0.004857091 -0.005392163 23 1 -0.002371682 -0.001005461 0.003349121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376046 RMS 0.014829796 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905046 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80396 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331692 0.000277 0.373256 2 1 0 3.373554 0.000459 0.024091 3 1 0 2.196518 0.000418 1.463342 4 6 0 0.498530 0.755179 -0.895346 5 1 0 0.451402 1.339846 -1.812414 6 6 0 0.498828 -0.755882 -0.894826 7 1 0 0.451188 -1.341398 -1.811278 8 8 0 1.675004 1.161871 -0.184318 9 8 0 1.675567 -1.161834 -0.183960 10 6 0 -0.725587 -0.769963 1.458992 11 1 0 -1.463878 -1.152126 2.186018 12 1 0 0.260485 -1.152545 1.797467 13 6 0 -0.726376 0.771928 1.458021 14 1 0 0.259025 1.155933 1.796805 15 1 0 -1.465721 1.154253 2.183887 16 6 0 -0.978445 -1.324680 0.063431 17 1 0 -0.949266 -2.418711 0.021546 18 6 0 -0.978712 1.324504 0.061467 19 1 0 -0.950028 2.418517 0.018105 20 6 0 -2.056584 0.673594 -0.702549 21 1 0 -2.706510 1.273305 -1.327793 22 6 0 -2.056443 -0.675173 -0.701492 23 1 0 -2.706260 -1.275977 -1.325815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098814 0.000000 3 H 1.098435 1.859262 0.000000 4 C 2.353658 3.111387 3.002704 0.000000 5 H 3.179164 3.702118 3.945893 1.088609 0.000000 6 C 2.353550 3.111352 3.002515 1.511061 2.288295 7 H 3.179398 3.702618 3.945856 2.288408 2.681244 8 O 1.446177 2.068184 2.082243 1.433544 2.044400 9 O 1.446199 2.068181 2.082264 2.359327 3.226274 10 C 3.334523 4.410833 3.021953 3.060626 4.066780 11 H 4.361249 5.422465 3.905011 4.121124 5.085831 12 H 2.765370 3.763705 2.277978 3.308673 4.390866 13 C 3.335257 4.411433 3.023006 2.653113 3.522135 14 H 2.767305 3.765358 2.280415 2.732332 3.619018 15 H 4.362384 5.423517 3.906727 3.674128 4.436241 16 C 3.578898 4.549444 3.714300 2.725164 3.558504 17 H 4.091441 4.953702 4.222193 3.606991 4.410445 18 C 3.579045 4.549364 3.714909 1.849829 2.357306 19 H 4.091907 4.953827 4.223348 2.387343 2.545258 20 C 4.568115 5.519738 4.820075 2.563676 2.822354 21 H 5.467874 6.357272 5.783629 3.275324 3.195574 22 C 4.568046 5.519766 4.819814 2.934514 3.403489 23 H 5.467780 6.357332 5.783235 3.818583 4.129181 6 7 8 9 10 6 C 0.000000 7 H 1.088569 0.000000 8 O 2.359235 3.226621 0.000000 9 O 1.433472 2.044385 2.323705 0.000000 10 C 2.653271 3.522216 3.492176 2.935710 0.000000 11 H 3.674347 4.436404 4.563514 3.933574 1.104395 12 H 2.731774 3.618712 3.359294 2.434870 1.110528 13 C 3.061244 4.067077 2.935295 3.493546 1.541892 14 H 3.310199 4.392249 2.435134 3.361854 2.189213 15 H 4.121473 5.085682 3.933524 4.564936 2.185379 16 C 1.850438 2.357682 3.644874 2.670487 1.522905 17 H 2.387826 2.545804 4.444068 2.917485 2.198784 18 C 2.725001 3.557924 2.670032 3.645176 2.530602 19 H 3.606860 4.409877 2.917349 4.444490 3.506129 20 C 2.934366 3.402704 3.798911 4.191262 2.920218 21 H 3.818279 4.128134 4.529638 5.142067 3.983111 22 C 2.563845 2.822002 4.191169 3.799023 2.539263 23 H 3.275490 3.195220 5.142138 4.529598 3.454600 11 12 13 14 15 11 H 0.000000 12 H 1.767597 0.000000 13 C 2.185377 2.189227 0.000000 14 H 2.906375 2.308478 1.110518 0.000000 15 H 2.306380 2.906961 1.104394 1.767650 0.000000 16 C 2.184216 2.138098 2.530649 3.269459 3.298315 17 H 2.560079 2.494107 3.506183 4.170083 4.208149 18 C 3.298909 3.268804 1.522950 2.138179 2.184224 19 H 4.208727 4.169407 2.198780 2.493933 2.560258 20 C 3.468195 3.866998 2.539130 3.441143 2.985241 21 H 4.446765 4.945206 3.454427 4.309442 3.726343 22 C 2.986023 3.441052 2.920047 3.867276 3.467155 23 H 3.727173 4.309490 3.982913 4.945488 4.445555 16 17 18 19 20 16 C 0.000000 17 H 1.095221 0.000000 18 C 2.649185 3.743544 0.000000 19 H 3.743579 4.837230 1.095248 0.000000 20 C 2.396290 3.363453 1.472824 2.188279 0.000000 21 H 3.416319 4.305765 2.217645 2.491622 1.083046 22 C 1.472768 2.188276 2.396313 3.363465 1.348767 23 H 2.217592 2.491636 3.416353 4.305782 2.147409 21 22 23 21 H 0.000000 22 C 2.147419 0.000000 23 H 2.549283 1.083054 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): 1.9315870 1.1247425 1.0438666 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 384.8986903785 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612405376441E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005579945 -0.000000514 -0.002845937 2 1 -0.000481767 -0.000000180 -0.000390644 3 1 -0.000093460 0.000000497 -0.000158963 4 6 -0.044199442 0.016185364 0.035010671 5 1 0.001751940 -0.003012775 -0.000740065 6 6 -0.044225339 -0.016177053 0.035063274 7 1 0.001752560 0.003012142 -0.000744716 8 8 -0.003601757 -0.001925030 -0.002818595 9 8 -0.003613807 0.001940597 -0.002817250 10 6 -0.000014547 0.000122207 -0.000266924 11 1 -0.001305625 -0.000575531 -0.001931000 12 1 -0.000559050 0.000179557 0.001757824 13 6 -0.000000551 -0.000129232 -0.000280594 14 1 -0.000557824 -0.000178546 0.001752637 15 1 -0.001300617 0.000573432 -0.001932407 16 6 0.053561081 0.014031573 -0.027701299 17 1 0.000916631 0.000661833 -0.000570361 18 6 0.053543933 -0.014047124 -0.027652940 19 1 0.000914478 -0.000662182 -0.000567344 20 6 -0.001136135 -0.003669473 -0.004590921 21 1 -0.002314061 0.001023244 0.003510318 22 6 -0.001142859 0.003665078 -0.004596219 23 1 -0.002313837 -0.001017886 0.003511454 ------------------------------------------------------------------- Cartesian Forces: Max 0.053561081 RMS 0.014643411 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= -0.0010554459 Current lowest Hessian eigenvalue = 0.0006210409 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579370 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06167 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329858 0.000277 0.372339 2 1 0 3.371658 0.000458 0.022570 3 1 0 2.196122 0.000420 1.462726 4 6 0 0.484705 0.760030 -0.884257 5 1 0 0.457065 1.328718 -1.814740 6 6 0 0.484993 -0.760731 -0.883720 7 1 0 0.456853 -1.330274 -1.813619 8 8 0 1.674055 1.161413 -0.184990 9 8 0 1.674615 -1.161372 -0.184631 10 6 0 -0.725542 -0.769915 1.458793 11 1 0 -1.469084 -1.154332 2.178297 12 1 0 0.258241 -1.151959 1.804293 13 6 0 -0.726327 0.771878 1.457817 14 1 0 0.256785 1.155351 1.803610 15 1 0 -1.470907 1.156450 2.176161 16 6 0 -0.961646 -1.320231 0.054636 17 1 0 -0.945390 -2.416182 0.019221 18 6 0 -0.961921 1.320051 0.052688 19 1 0 -0.946161 2.415987 0.015791 20 6 0 -2.056763 0.672562 -0.703876 21 1 0 -2.715183 1.277237 -1.314345 22 6 0 -2.056624 -0.674142 -0.702821 23 1 0 -2.714931 -1.279888 -1.312362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098948 0.000000 3 H 1.098558 1.859015 0.000000 4 C 2.358145 3.119902 3.002380 0.000000 5 H 3.171029 3.692538 3.940873 1.090857 0.000000 6 C 2.358038 3.119873 3.002186 1.520760 2.287657 7 H 3.171266 3.693038 3.940843 2.287763 2.658992 8 O 1.445313 2.067065 2.082169 1.436885 2.040868 9 O 1.445333 2.067061 2.082190 2.365829 3.215623 10 C 3.333024 4.409452 3.021515 3.048822 4.064338 11 H 4.361945 5.423420 3.908865 4.106252 5.081331 12 H 2.769429 3.767754 2.280356 3.306854 4.392116 13 C 3.333751 4.410046 3.022561 2.636674 3.524218 14 H 2.771347 3.769392 2.282782 2.726326 3.628033 15 H 4.363064 5.424455 3.910562 3.653454 4.435543 16 C 3.560713 4.530207 3.701126 2.702024 3.538960 17 H 4.085489 4.947431 4.218148 3.598578 4.399382 18 C 3.560869 4.530137 3.701738 1.812241 2.345396 19 H 4.085962 4.947564 4.219304 2.366360 2.549909 20 C 4.566470 5.517899 4.820059 2.549362 2.825577 21 H 5.470646 6.361379 5.784747 3.269825 3.211884 22 C 4.566403 5.517928 4.819800 2.923717 3.400947 23 H 5.470552 6.361439 5.784354 3.818666 4.137483 6 7 8 9 10 6 C 0.000000 7 H 1.090818 0.000000 8 O 2.365741 3.215979 0.000000 9 O 1.436815 2.040852 2.322786 0.000000 10 C 2.636825 3.524307 3.491435 2.935104 0.000000 11 H 3.653667 4.435717 4.563674 3.932724 1.103774 12 H 2.725782 3.627745 3.363550 2.441725 1.110476 13 C 3.049423 4.064634 2.934686 3.492794 1.541794 14 H 3.308352 4.393485 2.441970 3.366088 2.188725 15 H 4.106580 5.081181 3.932664 4.565079 2.186566 16 C 1.812820 2.345766 3.628071 2.651859 1.526516 17 H 2.366815 2.550448 4.438737 2.912135 2.197930 18 C 2.701865 3.538396 2.651419 3.628374 2.530013 19 H 3.598452 4.398825 2.912009 4.439159 3.504412 20 C 2.923558 3.400168 3.798318 4.190001 2.920621 21 H 3.818360 4.136447 4.533681 5.147173 3.979924 22 C 2.549517 2.825234 4.189914 3.798428 2.540379 23 H 3.269981 3.211544 5.147244 4.533645 3.449209 11 12 13 14 15 11 H 0.000000 12 H 1.767353 0.000000 13 C 2.186565 2.188737 0.000000 14 H 2.907517 2.307311 1.110466 0.000000 15 H 2.310784 2.908091 1.103773 1.767404 0.000000 16 C 2.189738 2.139566 2.530062 3.266802 3.300631 17 H 2.555020 2.496692 3.504465 4.169547 4.206217 18 C 3.301212 3.266152 1.526560 2.139649 2.189742 19 H 4.206788 4.168880 2.197922 2.496514 2.555189 20 C 3.462634 3.870276 2.540244 3.445733 2.978588 21 H 4.434393 4.946529 3.449032 4.309187 3.707620 22 C 2.979367 3.445654 2.920449 3.870543 3.461599 23 H 3.708450 4.309253 3.979722 4.946794 4.433185 16 17 18 19 20 16 C 0.000000 17 H 1.096643 0.000000 18 C 2.640283 3.736420 0.000000 19 H 3.736452 4.832170 1.096670 0.000000 20 C 2.397050 3.361303 1.479970 2.188810 0.000000 21 H 3.419918 4.307192 2.223633 2.489066 1.082507 22 C 1.479915 2.188809 2.397077 3.361314 1.346705 23 H 2.223583 2.489086 3.419955 4.307207 2.148372 21 22 23 21 H 0.000000 22 C 2.148381 0.000000 23 H 2.557126 1.082514 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): 1.9373770 1.1291041 1.0469334 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 385.2168344914 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704292179054E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005930695 -0.000000817 -0.002908758 2 1 -0.000516439 -0.000000259 -0.000411002 3 1 -0.000115163 0.000000537 -0.000166613 4 6 -0.042329788 0.014268614 0.034315456 5 1 0.001236336 -0.002921190 -0.000367389 6 6 -0.042365396 -0.014265153 0.034372165 7 1 0.001236645 0.002920534 -0.000370989 8 8 -0.004355972 -0.001902624 -0.002806552 9 8 -0.004368459 0.001917903 -0.002804683 10 6 0.000290441 0.000169264 -0.000973360 11 1 -0.001422599 -0.000580763 -0.002152593 12 1 -0.000636353 0.000131447 0.001832439 13 6 0.000304074 -0.000177202 -0.000986392 14 1 -0.000635176 -0.000130327 0.001826869 15 1 -0.001417305 0.000578111 -0.002153676 16 6 0.051626267 0.013773472 -0.027344790 17 1 0.001119979 0.000690861 -0.000652651 18 6 0.051597128 -0.013784384 -0.027289831 19 1 0.001117697 -0.000691001 -0.000649474 20 6 -0.000008533 -0.002731181 -0.003768646 21 1 -0.002206335 0.001012401 0.003616157 22 6 -0.000014139 0.002728639 -0.003773169 23 1 -0.002206214 -0.001006883 0.003617483 ------------------------------------------------------------------- Cartesian Forces: Max 0.051626267 RMS 0.014135631 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 = 0.000005090 at pt 29 Maximum DWI gradient std dev = 0.001387378 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.31939 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327839 0.000277 0.371368 2 1 0 3.369552 0.000457 0.020910 3 1 0 2.195619 0.000422 1.462058 4 6 0 0.471045 0.764443 -0.873036 5 1 0 0.461010 1.317545 -1.815802 6 6 0 0.471319 -0.765144 -0.872479 7 1 0 0.460799 -1.319104 -1.814694 8 8 0 1.672880 1.160947 -0.185682 9 8 0 1.673437 -1.160902 -0.185323 10 6 0 -0.725404 -0.769852 1.458353 11 1 0 -1.474940 -1.156615 2.169445 12 1 0 0.255606 -1.151555 1.811641 13 6 0 -0.726184 0.771812 1.457373 14 1 0 0.254155 1.154952 1.810935 15 1 0 -1.476742 1.158721 2.167306 16 6 0 -0.944905 -1.315742 0.045693 17 1 0 -0.940610 -2.413483 0.016500 18 6 0 -0.945191 1.315559 0.043765 19 1 0 -0.941390 2.413288 0.013082 20 6 0 -2.056585 0.671763 -0.704987 21 1 0 -2.723746 1.281267 -1.299983 22 6 0 -2.056448 -0.673343 -0.703933 23 1 0 -2.723495 -1.283897 -1.297994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 H 1.098674 1.858770 0.000000 4 C 2.362240 3.127964 3.001757 0.000000 5 H 3.162904 3.683456 3.935485 1.093083 0.000000 6 C 2.362137 3.127945 3.001560 1.529587 2.286386 7 H 3.163143 3.683956 3.935461 2.286481 2.636650 8 O 1.444449 2.065941 2.082095 1.440166 2.037263 9 O 1.444466 2.065937 2.082117 2.371845 3.204862 10 C 3.331205 4.407753 3.020879 3.036598 4.060160 11 H 4.362638 5.424401 3.913072 4.090723 5.074601 12 H 2.774031 3.772335 2.283180 3.305292 4.392834 13 C 3.331925 4.408341 3.021919 2.619965 3.524334 14 H 2.775931 3.773957 2.285594 2.720889 3.636269 15 H 4.363740 5.425418 3.914750 3.632218 4.432298 16 C 3.542431 4.510824 3.687989 2.678833 3.517949 17 H 4.078593 4.940103 4.213372 3.589325 4.386621 18 C 3.542600 4.510767 3.688607 1.774817 2.331394 19 H 4.079074 4.940246 4.214531 2.344966 2.551901 20 C 4.564275 5.515482 4.819545 2.534904 2.826523 21 H 5.472921 6.365023 5.785290 3.264365 3.226463 22 C 4.564209 5.515512 4.819289 2.912738 3.396687 23 H 5.472827 6.365083 5.784897 3.818555 4.144478 6 7 8 9 10 6 C 0.000000 7 H 1.093047 0.000000 8 O 2.371764 3.205226 0.000000 9 O 1.440102 2.037246 2.321849 0.000000 10 C 2.620104 3.524428 3.490359 2.934114 0.000000 11 H 3.632421 4.432477 4.563605 3.931568 1.103196 12 H 2.720358 3.635998 3.368328 2.449121 1.110356 13 C 3.037179 4.060453 2.933695 3.491706 1.541665 14 H 3.306757 4.394183 2.449347 3.370844 2.188315 15 H 4.091026 5.074447 3.931498 4.564991 2.187812 16 C 1.775356 2.331749 3.611138 2.633070 1.530289 17 H 2.345389 2.552427 4.432579 2.905672 2.196992 18 C 2.678681 3.517404 2.632650 3.611447 2.529487 19 H 3.589206 4.386075 2.905559 4.433003 3.502548 20 C 2.912568 3.395912 3.797089 4.188290 2.920674 21 H 3.818246 4.143451 4.537231 5.151881 3.976038 22 C 2.535043 2.826186 4.188208 3.797197 2.540959 23 H 3.264507 3.226134 5.151952 4.537198 3.442971 11 12 13 14 15 11 H 0.000000 12 H 1.767156 0.000000 13 C 2.187810 2.188323 0.000000 14 H 2.908890 2.306508 1.110346 0.000000 15 H 2.315338 2.909451 1.103196 1.767206 0.000000 16 C 2.194671 2.141671 2.529537 3.264683 3.302584 17 H 2.549588 2.499185 3.502599 4.169076 4.204052 18 C 3.303150 3.264039 1.530330 2.141755 2.194669 19 H 4.204615 4.168420 2.196982 2.499002 2.549749 20 C 3.455957 3.873517 2.540822 3.450051 2.970423 21 H 4.420375 4.947461 3.442790 4.308324 3.686750 22 C 2.971196 3.449984 2.920499 3.873772 3.454929 23 H 3.687577 4.308408 3.975831 4.947708 4.419171 16 17 18 19 20 16 C 0.000000 17 H 1.098137 0.000000 18 C 2.631302 3.729145 0.000000 19 H 3.729175 4.826773 1.098164 0.000000 20 C 2.397817 3.359268 1.486708 2.189108 0.000000 21 H 3.423387 4.308582 2.229370 2.486444 1.081952 22 C 1.486655 2.189110 2.397848 3.359280 1.345106 23 H 2.229325 2.486470 3.423427 4.308595 2.149658 21 22 23 21 H 0.000000 22 C 2.149666 0.000000 23 H 2.565165 1.081959 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): 1.9435907 1.1337263 1.0501416 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 385.5659890306 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792152728808E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006192105 -0.000001100 -0.002914305 2 1 -0.000544763 -0.000000363 -0.000425424 3 1 -0.000138069 0.000000590 -0.000171630 4 6 -0.039398183 0.012222471 0.032764766 5 1 0.000761895 -0.002771568 -0.000069508 6 6 -0.039442799 -0.012224169 0.032824733 7 1 0.000761736 0.002770675 -0.000071956 8 8 -0.005053010 -0.001830474 -0.002739245 9 8 -0.005066153 0.001845132 -0.002736642 10 6 0.000527981 0.000199190 -0.001646907 11 1 -0.001509472 -0.000561786 -0.002324791 12 1 -0.000707028 0.000075635 0.001862338 13 6 0.000541020 -0.000207981 -0.001658770 14 1 -0.000705827 -0.000074515 0.001856415 15 1 -0.001503885 0.000558625 -0.002325345 16 6 0.048592207 0.013043376 -0.026155171 17 1 0.001282259 0.000684165 -0.000715276 18 6 0.048550913 -0.013048714 -0.026094810 19 1 0.001279821 -0.000684050 -0.000711999 20 6 0.001040554 -0.002003454 -0.002935719 21 1 -0.002056956 0.000979615 0.003663752 22 6 0.001036695 0.002002765 -0.002939760 23 1 -0.002056831 -0.000974065 0.003665255 ------------------------------------------------------------------- Cartesian Forces: Max 0.048592207 RMS 0.013307050 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 = 0.000005224 at pt 29 Maximum DWI gradient std dev = 0.001307985 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57711 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325596 0.000276 0.370336 2 1 0 3.367187 0.000455 0.019081 3 1 0 2.194979 0.000425 1.461325 4 6 0 0.457621 0.768429 -0.861709 5 1 0 0.463357 1.306283 -1.815824 6 6 0 0.457878 -0.769132 -0.861130 7 1 0 0.463143 -1.307847 -1.814724 8 8 0 1.671444 1.160473 -0.186399 9 8 0 1.671997 -1.160424 -0.186039 10 6 0 -0.725186 -0.769777 1.457650 11 1 0 -1.481533 -1.158935 2.159347 12 1 0 0.252503 -1.151373 1.819560 13 6 0 -0.725962 0.771733 1.456666 14 1 0 0.251057 1.154774 1.818828 15 1 0 -1.483311 1.161027 2.157207 16 6 0 -0.928221 -1.311271 0.036669 17 1 0 -0.934894 -2.410688 0.013364 18 6 0 -0.928524 1.311088 0.034763 19 1 0 -0.935684 2.410494 0.009961 20 6 0 -2.056035 0.671136 -0.705878 21 1 0 -2.732232 1.285415 -1.284510 22 6 0 -2.055898 -0.672717 -0.704826 23 1 0 -2.731980 -1.288021 -1.282514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099224 0.000000 3 H 1.098780 1.858532 0.000000 4 C 2.365866 3.135467 3.000788 0.000000 5 H 3.154819 3.674819 3.929820 1.095288 0.000000 6 C 2.365769 3.135461 3.000589 1.537561 2.284473 7 H 3.155060 3.675319 3.929800 2.284555 2.614130 8 O 1.443580 2.064802 2.082017 1.443298 2.033657 9 O 1.443596 2.064797 2.082040 2.377334 3.194003 10 C 3.329040 4.405708 3.020031 3.023993 4.054416 11 H 4.363321 5.425405 3.917665 4.074535 5.065756 12 H 2.779255 3.777525 2.286522 3.304075 4.393238 13 C 3.329754 4.406290 3.021065 2.603025 3.522700 14 H 2.781134 3.779129 2.288922 2.716101 3.643998 15 H 4.364404 5.426403 3.919320 3.610430 4.426691 16 C 3.524034 4.491266 3.674857 2.655710 3.495685 17 H 4.070745 4.931688 4.207869 3.579334 4.372288 18 C 3.524221 4.491230 3.675485 1.737682 2.315606 19 H 4.071237 4.931843 4.209032 2.323249 2.551488 20 C 4.561466 5.512415 4.818479 2.520360 2.825371 21 H 5.474643 6.368155 5.785173 3.259018 3.239525 22 C 4.561402 5.512446 4.818225 2.901602 3.390782 23 H 5.474550 6.368215 5.784779 3.818327 4.150303 6 7 8 9 10 6 C 0.000000 7 H 1.095255 0.000000 8 O 2.377263 3.194376 0.000000 9 O 1.443241 2.033636 2.320898 0.000000 10 C 2.603149 3.522794 3.488926 2.932713 0.000000 11 H 3.610616 4.426871 4.563272 3.930089 1.102672 12 H 2.715582 3.643744 3.373707 2.457127 1.110166 13 C 3.024553 4.054703 2.932292 3.490261 1.541511 14 H 3.305505 4.394563 2.457330 3.376197 2.188012 15 H 4.074811 5.065596 3.930010 4.564637 2.189095 16 C 1.738169 2.315937 3.594098 2.614095 1.534153 17 H 2.323631 2.551994 4.425618 2.898069 2.196025 18 C 2.655570 3.495162 2.613702 3.594418 2.529022 19 H 3.579223 4.371756 2.897970 4.426046 3.500605 20 C 2.901419 3.390010 3.795182 4.186057 2.920316 21 H 3.818012 4.149284 4.540245 5.156162 3.971334 22 C 2.520476 2.825037 4.185981 3.795287 2.540968 23 H 3.259142 3.239206 5.156233 4.540215 3.435738 11 12 13 14 15 11 H 0.000000 12 H 1.767030 0.000000 13 C 2.189094 2.188018 0.000000 14 H 2.910511 2.306147 1.110156 0.000000 15 H 2.319964 2.911056 1.102672 1.767080 0.000000 16 C 2.198891 2.144382 2.529072 3.263153 3.304098 17 H 2.543805 2.501625 3.500654 4.168776 4.201663 18 C 3.304647 3.262520 1.534191 2.144465 2.198880 19 H 4.202218 4.168133 2.196014 2.501437 2.543959 20 C 3.448004 3.876690 2.540829 3.454087 2.960619 21 H 4.404458 4.947911 3.435555 4.306714 3.663426 22 C 2.961383 3.454034 2.920140 3.876931 3.446985 23 H 3.664245 4.306817 3.971121 4.948139 4.403259 16 17 18 19 20 16 C 0.000000 17 H 1.099684 0.000000 18 C 2.622360 3.721842 0.000000 19 H 3.721869 4.821183 1.099709 0.000000 20 C 2.398600 3.357366 1.493107 2.189287 0.000000 21 H 3.426770 4.309998 2.234839 2.483756 1.081386 22 C 1.493058 2.189290 2.398634 3.357379 1.343854 23 H 2.234800 2.483787 3.426812 4.310010 2.151211 21 22 23 21 H 0.000000 22 C 2.151219 0.000000 23 H 2.573437 1.081392 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): 1.9502102 1.1386279 1.0535000 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 385.9465036952 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000268 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874001685107E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-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 6 -0.006350463 -0.000001368 -0.002861431 2 1 -0.000565114 -0.000000488 -0.000432902 3 1 -0.000161753 0.000000647 -0.000173751 4 6 -0.035387702 0.010056684 0.030301919 5 1 0.000354031 -0.002573167 0.000143195 6 6 -0.035439565 -0.010063418 0.030363576 7 1 0.000353316 0.002571842 0.000141901 8 8 -0.005648679 -0.001703595 -0.002612822 9 8 -0.005662605 0.001717270 -0.002609273 10 6 0.000676884 0.000209747 -0.002247971 11 1 -0.001561644 -0.000517789 -0.002436259 12 1 -0.000768557 0.000015728 0.001845836 13 6 0.000689110 -0.000219265 -0.002258193 14 1 -0.000767260 -0.000014717 0.001839629 15 1 -0.001555781 0.000514194 -0.002436088 16 6 0.044419037 0.011817110 -0.024115082 17 1 0.001393783 0.000638844 -0.000752931 18 6 0.044366650 -0.011816399 -0.024051388 19 1 0.001391175 -0.000638449 -0.000749636 20 6 0.001983849 -0.001437615 -0.002094483 21 1 -0.001870668 0.000924097 0.003646398 22 6 0.001982380 0.001438774 -0.002098285 23 1 -0.001870423 -0.000918666 0.003648041 ------------------------------------------------------------------- Cartesian Forces: Max 0.044419037 RMS 0.012144023 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 = 0.001351800 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83483 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323069 0.000276 0.369223 2 1 0 3.364492 0.000453 0.017036 3 1 0 2.194156 0.000428 1.460510 4 6 0 0.444531 0.771973 -0.850310 5 1 0 0.464226 1.294820 -1.815032 6 6 0 0.444767 -0.772679 -0.849707 7 1 0 0.464008 -1.296392 -1.813936 8 8 0 1.669696 1.159995 -0.187148 9 8 0 1.670244 -1.159942 -0.186786 10 6 0 -0.724906 -0.769693 1.456651 11 1 0 -1.489019 -1.161245 2.147803 12 1 0 0.248808 -1.151460 1.828158 13 6 0 -0.725677 0.771646 1.455663 14 1 0 0.247368 1.154865 1.827396 15 1 0 -1.490768 1.163318 2.145665 16 6 0 -0.911596 -1.306898 0.027633 17 1 0 -0.928163 -2.407887 0.009778 18 6 0 -0.911922 1.306716 0.025753 19 1 0 -0.928966 2.407696 0.006390 20 6 0 -2.055073 0.670643 -0.706529 21 1 0 -2.740707 1.289712 -1.267614 22 6 0 -2.054937 -0.672222 -0.705478 23 1 0 -2.740453 -1.292293 -1.265610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099363 0.000000 3 H 1.098875 1.858307 0.000000 4 C 2.368899 3.142245 2.999393 0.000000 5 H 3.146762 3.666525 3.923938 1.097472 0.000000 6 C 2.368811 3.142256 2.999193 1.544652 2.281838 7 H 3.147005 3.667025 3.923921 2.281904 2.591212 8 O 1.442703 2.063629 2.081930 1.446158 2.030109 9 O 1.442717 2.063622 2.081953 2.382212 3.183005 10 C 3.326485 4.403271 3.018945 3.011044 4.047241 11 H 4.363999 5.426443 3.922707 4.057663 5.054847 12 H 2.785237 3.783458 2.290500 3.303345 4.393577 13 C 3.327193 4.403848 3.019971 2.585904 3.519521 14 H 2.787092 3.785042 2.292884 2.712119 3.651561 15 H 4.365062 5.427419 3.924337 3.588091 4.418871 16 C 3.505488 4.471489 3.661685 2.632787 3.472353 17 H 4.061890 4.922097 4.201605 3.568690 4.356457 18 C 3.505698 4.471478 3.662327 1.701000 2.298350 19 H 4.062395 4.922268 4.202773 2.301308 2.548933 20 C 4.557933 5.508574 4.816762 2.505785 2.822277 21 H 5.475738 6.370712 5.784271 3.253911 3.251352 22 C 4.557869 5.508605 4.816508 2.890331 3.383275 23 H 5.475643 6.370772 5.783877 3.818088 4.155116 6 7 8 9 10 6 C 0.000000 7 H 1.097444 0.000000 8 O 2.382155 3.183388 0.000000 9 O 1.446109 2.030084 2.319937 0.000000 10 C 2.586007 3.519612 3.487103 2.930858 0.000000 11 H 3.588255 4.419044 4.562633 3.928263 1.102212 12 H 2.711611 3.651323 3.379823 2.465878 1.109902 13 C 3.011579 4.047519 2.930436 3.488425 1.541339 14 H 3.304735 4.394871 2.466056 3.382284 2.187852 15 H 4.057910 5.054677 3.928175 4.563975 2.190392 16 C 1.701422 2.298646 3.576976 2.594894 1.538029 17 H 2.301642 2.549410 4.417853 2.889243 2.195093 18 C 2.632663 3.471859 2.594533 3.577311 2.528620 19 H 3.568589 4.355942 2.889162 4.418286 3.498671 20 C 2.890134 3.382505 3.792509 4.183200 2.919462 21 H 3.817767 4.154106 4.542674 5.159989 3.965630 22 C 2.505875 2.821940 4.183129 3.792609 2.540331 23 H 3.254013 3.251038 5.160059 4.542646 3.427279 11 12 13 14 15 11 H 0.000000 12 H 1.767006 0.000000 13 C 2.190391 2.187854 0.000000 14 H 2.912398 2.306326 1.109891 0.000000 15 H 2.324565 2.912925 1.102213 1.767055 0.000000 16 C 2.202215 2.147693 2.528671 3.262303 3.305067 17 H 2.537681 2.504072 3.498716 4.168790 4.199053 18 C 3.305596 3.261684 1.538061 2.147773 2.202193 19 H 4.199600 4.168162 2.195081 2.503879 2.537833 20 C 3.438522 3.879763 2.540191 3.457814 2.948928 21 H 4.386226 4.947759 3.427095 4.304168 3.637141 22 C 2.949681 3.457776 2.919283 3.879988 3.437515 23 H 3.637945 4.304290 3.965412 4.947964 4.385036 16 17 18 19 20 16 C 0.000000 17 H 1.101259 0.000000 18 C 2.613614 3.714672 0.000000 19 H 3.714695 4.815584 1.101282 0.000000 20 C 2.399416 3.355647 1.499206 2.189457 0.000000 21 H 3.430116 4.311529 2.239987 2.481003 1.080814 22 C 1.499164 2.189461 2.399453 3.355661 1.342865 23 H 2.239957 2.481040 3.430159 4.311541 2.153006 21 22 23 21 H 0.000000 22 C 2.153013 0.000000 23 H 2.582006 1.080819 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): 1.9572252 1.1438459 1.0570265 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 386.3597242149 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947737276448E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006379830 -0.000001634 -0.002743234 2 1 -0.000574669 -0.000000625 -0.000431354 3 1 -0.000185793 0.000000703 -0.000172327 4 6 -0.030262885 0.007771113 0.026844835 5 1 0.000031431 -0.002328940 0.000265494 6 6 -0.030318727 -0.007782142 0.026905531 7 1 0.000030177 0.002327056 0.000265244 8 8 -0.006087155 -0.001512281 -0.002418322 9 8 -0.006101813 0.001524581 -0.002413596 10 6 0.000712382 0.000197092 -0.002735545 11 1 -0.001572649 -0.000446936 -0.002471819 12 1 -0.000817844 -0.000044640 0.001779295 13 6 0.000723617 -0.000207141 -0.002743735 14 1 -0.000816378 0.000045435 0.001772918 15 1 -0.001566566 0.000443021 -0.002470754 16 6 0.039038125 0.010068103 -0.021202288 17 1 0.001444788 0.000552652 -0.000759876 18 6 0.038977487 -0.010061547 -0.021138583 19 1 0.001442018 -0.000552002 -0.000756668 20 6 0.002790610 -0.000990967 -0.001237995 21 1 -0.001649478 0.000842215 0.003551420 22 6 0.002792127 0.000993958 -0.001241787 23 1 -0.001648977 -0.000837073 0.003553145 ------------------------------------------------------------------- Cartesian Forces: Max 0.039038125 RMS 0.010627476 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 = 0.001564585 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09254 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320155 0.000275 0.368003 2 1 0 3.361347 0.000449 0.014700 3 1 0 2.193066 0.000432 1.459584 4 6 0 0.431933 0.775018 -0.838900 5 1 0 0.463732 1.282964 -1.813676 6 6 0 0.432143 -0.775730 -0.838270 7 1 0 0.463505 -1.284548 -1.812579 8 8 0 1.667549 1.159519 -0.187935 9 8 0 1.668092 -1.159463 -0.187572 10 6 0 -0.724597 -0.769607 1.455298 11 1 0 -1.497675 -1.163468 2.134470 12 1 0 0.244305 -1.151892 1.837644 13 6 0 -0.725363 0.771555 1.454307 14 1 0 0.242873 1.155301 1.836848 15 1 0 -1.499390 1.165520 2.132341 16 6 0 -0.895036 -1.302742 0.018671 17 1 0 -0.920251 -2.405209 0.005671 18 6 0 -0.895391 1.302564 0.016819 19 1 0 -0.921070 2.405022 0.002300 20 6 0 -2.053618 0.670254 -0.706879 21 1 0 -2.749286 1.294200 -1.248780 22 6 0 -2.053480 -0.671831 -0.705830 23 1 0 -2.749029 -1.296754 -1.246767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099502 0.000000 3 H 1.098954 1.858110 0.000000 4 C 2.371124 3.148024 2.997433 0.000000 5 H 3.138682 3.658412 3.917872 1.099640 0.000000 6 C 2.371048 3.148055 2.997234 1.550748 2.278297 7 H 3.138927 3.658914 3.917858 2.278346 2.567513 8 O 1.441808 2.062392 2.081820 1.448566 2.026684 9 O 1.441819 2.062383 2.081845 2.386322 3.171774 10 C 3.323469 4.400370 3.017572 2.997795 4.038733 11 H 4.364691 5.427543 3.928321 4.040055 5.041826 12 H 2.792220 3.790379 2.295311 3.303344 4.394180 13 C 3.324171 4.400941 3.018591 2.568686 3.514996 14 H 2.794046 3.791938 2.297674 2.709241 3.659426 15 H 4.365731 5.428495 3.929919 3.565217 4.408933 16 C 3.486738 4.451418 3.648407 2.610241 3.448133 17 H 4.051897 4.911146 4.194487 3.557463 4.339131 18 C 3.486979 4.451441 3.649067 1.665037 2.279980 19 H 4.052418 4.911337 4.195662 2.279287 2.544496 20 C 4.553475 5.503741 4.814203 2.491258 2.817350 21 H 5.476082 6.372599 5.782381 3.249263 3.262318 22 C 4.553409 5.503770 4.813950 2.878951 3.374152 23 H 5.475983 6.372655 5.781983 3.817998 4.159106 6 7 8 9 10 6 C 0.000000 7 H 1.099617 0.000000 8 O 2.386284 3.172169 0.000000 9 O 1.448527 2.026653 2.318982 0.000000 10 C 2.568762 3.515077 3.484840 2.928476 0.000000 11 H 3.565350 4.409091 4.561631 3.926064 1.101839 12 H 2.708745 3.659204 3.386919 2.475627 1.109550 13 C 2.998303 4.038999 2.928054 3.486148 1.541163 14 H 3.304687 4.395436 2.475776 3.389345 2.187888 15 H 4.040272 5.041645 3.925967 4.562947 2.191668 16 C 1.665381 2.280228 3.559811 2.575401 1.541810 17 H 2.279563 2.544935 4.409249 2.879019 2.194286 18 C 2.610139 3.447672 2.575082 3.560168 2.528297 19 H 3.557376 4.338636 2.878961 4.409690 3.496866 20 C 2.878739 3.373385 3.788900 4.179553 2.917962 21 H 3.817672 4.158105 4.544443 5.163318 3.958624 22 C 2.491317 2.817007 4.179487 3.788994 2.538890 23 H 3.249337 3.262003 5.163386 4.544414 3.417215 11 12 13 14 15 11 H 0.000000 12 H 1.767125 0.000000 13 C 2.191667 2.187888 0.000000 14 H 2.914580 2.307194 1.109540 0.000000 15 H 2.328990 2.915084 1.101842 1.767173 0.000000 16 C 2.204354 2.151632 2.528349 3.262297 3.305323 17 H 2.531230 2.506615 3.496907 4.169328 4.196216 18 C 3.305829 3.261697 1.541834 2.151705 2.204320 19 H 4.196754 4.168720 2.194274 2.506417 2.531381 20 C 3.427080 3.882688 2.538749 3.461168 2.934898 21 H 4.364980 4.946814 3.417031 4.300396 3.607046 22 C 2.935632 3.461147 2.917782 3.882893 3.426090 23 H 3.607827 4.300537 3.958399 4.946992 4.363801 16 17 18 19 20 16 C 0.000000 17 H 1.102832 0.000000 18 C 2.605306 3.707873 0.000000 19 H 3.707891 4.810232 1.102853 0.000000 20 C 2.400301 3.354209 1.505007 2.189754 0.000000 21 H 3.433479 4.313310 2.244714 2.478206 1.080241 22 C 1.504972 2.189758 2.400339 3.354225 1.342085 23 H 2.244695 2.478245 3.433522 4.313322 2.155039 21 22 23 21 H 0.000000 22 C 2.155045 0.000000 23 H 2.590955 1.080245 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): 1.9646329 1.1494474 1.0607528 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 386.8084352699 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101114198228 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=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-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 6 -0.006233940 -0.000001866 -0.002543822 2 1 -0.000568593 -0.000000764 -0.000416903 3 1 -0.000209535 0.000000744 -0.000166062 4 6 -0.024014272 0.005384003 0.022303327 5 1 -0.000190910 -0.002034283 0.000295671 6 6 -0.024068747 -0.005397684 0.022358958 7 1 -0.000192567 0.002031802 0.000296236 8 8 -0.006289179 -0.001240164 -0.002139759 9 8 -0.006304280 0.001250661 -0.002133624 10 6 0.000600924 0.000154865 -0.003060075 11 1 -0.001532058 -0.000346071 -0.002409197 12 1 -0.000850448 -0.000101103 0.001655606 13 6 0.000611097 -0.000165180 -0.003066000 14 1 -0.000848742 0.000101567 0.001649243 15 1 -0.001525860 0.000342022 -0.002407126 16 6 0.032392280 0.007783364 -0.017413688 17 1 0.001423394 0.000424758 -0.000729166 18 6 0.032328635 -0.007772179 -0.017354846 19 1 0.001420533 -0.000423932 -0.000726197 20 6 0.003415782 -0.000628780 -0.000352516 21 1 -0.001392574 0.000726443 0.003357358 22 6 0.003420755 0.000633570 -0.000356467 23 1 -0.001391694 -0.000721792 0.003359049 ------------------------------------------------------------------- Cartesian Forces: Max 0.032392280 RMS 0.008745668 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 = 0.002060347 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.35022 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316676 0.000274 0.366629 2 1 0 3.357546 0.000443 0.011950 3 1 0 2.191547 0.000437 1.458497 4 6 0 0.420122 0.777435 -0.827622 5 1 0 0.461976 1.270417 -1.812082 6 6 0 0.420303 -0.778155 -0.826962 7 1 0 0.461738 -1.272020 -1.810979 8 8 0 1.664857 1.159068 -0.188773 9 8 0 1.665394 -1.159007 -0.188407 10 6 0 -0.724332 -0.769534 1.453482 11 1 0 -1.508021 -1.165452 2.118763 12 1 0 0.238587 -1.152803 1.848410 13 6 0 -0.725092 0.771476 1.452488 14 1 0 0.237167 1.156214 1.847571 15 1 0 -1.509694 1.167476 2.116650 16 6 0 -0.878570 -1.299021 0.009911 17 1 0 -0.910831 -2.402871 0.000919 18 6 0 -0.878961 1.298851 0.008091 19 1 0 -0.911670 2.402690 -0.002433 20 6 0 -2.051506 0.669957 -0.706785 21 1 0 -2.758170 1.298912 -1.227128 22 6 0 -2.051364 -0.671531 -0.705739 23 1 0 -2.757904 -1.301438 -1.225103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099639 0.000000 3 H 1.099015 1.857970 0.000000 4 C 2.372158 3.152310 2.994664 0.000000 5 H 3.130488 3.650240 3.911643 1.101791 0.000000 6 C 2.372097 3.152362 2.994467 1.555590 2.273509 7 H 3.130735 3.650745 3.911631 2.273541 2.542438 8 O 1.440883 2.061043 2.081664 1.450219 2.023475 9 O 1.440891 2.061030 2.081692 2.389373 3.160164 10 C 3.319877 4.396886 3.015830 2.984346 4.028974 11 H 4.365456 5.428786 3.934724 4.021658 5.026519 12 H 2.800664 3.798746 2.301315 3.304531 4.395578 13 C 3.320572 4.397451 3.016839 2.551559 3.509343 14 H 2.802454 3.800273 2.303649 2.708063 3.668329 15 H 4.366468 5.429710 3.936283 3.541901 4.396933 16 C 3.467710 4.430947 3.634915 2.588385 3.423264 17 H 4.040501 4.898477 4.186307 3.545738 4.320256 18 C 3.467989 4.431012 3.635598 1.630309 2.260962 19 H 4.041043 4.898693 4.187492 2.257446 2.538459 20 C 4.547715 5.497514 4.810426 2.476913 2.810662 21 H 5.475453 6.373642 5.779127 3.245471 3.272969 22 C 4.547645 5.497539 4.810171 2.867508 3.363337 23 H 5.475348 6.373690 5.778724 3.818319 4.162525 6 7 8 9 10 6 C 0.000000 7 H 1.101775 0.000000 8 O 2.389358 3.160575 0.000000 9 O 1.450191 2.023437 2.318075 0.000000 10 C 2.551605 3.509409 3.482058 2.925453 0.000000 11 H 3.541996 4.397065 4.560183 3.923473 1.101599 12 H 2.707582 3.668124 3.395454 2.486854 1.109088 13 C 2.984825 4.029225 2.925034 3.483350 1.541010 14 H 3.305820 4.396787 2.486967 3.397836 2.188216 15 H 4.021843 5.026326 3.923368 4.561468 2.192850 16 C 1.630561 2.261149 3.542696 2.555521 1.545329 17 H 2.257655 2.538846 4.399722 2.867050 2.193743 18 C 2.588311 3.422844 2.555250 3.543080 2.528098 19 H 3.545669 4.319789 2.867021 4.400173 3.495395 20 C 2.867282 3.362575 3.784034 4.174825 2.915524 21 H 3.817987 4.161536 4.545426 5.166064 3.949764 22 C 2.476933 2.810306 4.174762 3.784118 2.536307 23 H 3.245511 3.272646 5.166128 4.545392 3.404873 11 12 13 14 15 11 H 0.000000 12 H 1.767453 0.000000 13 C 2.192849 2.188214 0.000000 14 H 2.917081 2.309018 1.109079 0.000000 15 H 2.332929 2.917556 1.101602 1.767499 0.000000 16 C 2.204837 2.156269 2.528150 3.263440 3.304584 17 H 2.524501 2.509393 3.495430 4.170744 4.193129 18 C 3.305063 3.262866 1.545343 2.156333 2.204792 19 H 4.193655 4.170161 2.193733 2.509191 2.524659 20 C 3.412891 3.885358 2.536167 3.463986 2.917683 21 H 4.339464 4.944734 3.404693 4.294901 3.571669 22 C 2.918388 3.463982 2.915340 3.885539 3.411925 23 H 3.572414 4.295060 3.949531 4.944879 4.338304 16 17 18 19 20 16 C 0.000000 17 H 1.104357 0.000000 18 C 2.597873 3.701866 0.000000 19 H 3.701880 4.805562 1.104373 0.000000 20 C 2.401314 3.353245 1.510436 2.190365 0.000000 21 H 3.436920 4.315548 2.248820 2.475432 1.079683 22 C 1.510412 2.190369 2.401351 3.353264 1.341489 23 H 2.248814 2.475472 3.436961 4.315561 2.157325 21 22 23 21 H 0.000000 22 C 2.157329 0.000000 23 H 2.600351 1.079686 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): 1.9724252 1.1555512 1.0647312 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 387.2971536648 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106199664170 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=2.62D-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=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005830008 -0.000001986 -0.002231966 2 1 -0.000538281 -0.000000875 -0.000382195 3 1 -0.000231382 0.000000755 -0.000152449 4 6 -0.016754777 0.002982314 0.016619826 5 1 -0.000299057 -0.001674569 0.000236516 6 6 -0.016800229 -0.002995877 0.016664721 7 1 -0.000300817 0.001671646 0.000237516 8 8 -0.006128411 -0.000862033 -0.001750299 9 8 -0.006143225 0.000870244 -0.001742509 10 6 0.000293905 0.000073847 -0.003150656 11 1 -0.001421328 -0.000211255 -0.002213965 12 1 -0.000858972 -0.000146820 0.001461460 13 6 0.000303187 -0.000084092 -0.003154358 14 1 -0.000856948 0.000146833 0.001455404 15 1 -0.001415232 0.000207390 -0.002210909 16 6 0.024517594 0.005004540 -0.012822561 17 1 0.001312939 0.000258429 -0.000651575 18 6 0.024459092 -0.004991277 -0.012775140 19 1 0.001310151 -0.000257596 -0.000649052 20 6 0.003781212 -0.000324081 0.000579351 21 1 -0.001095264 0.000563561 0.003028125 22 6 0.003789761 0.000330519 0.000575122 23 1 -0.001093909 -0.000559618 0.003029591 ------------------------------------------------------------------- Cartesian Forces: Max 0.024517594 RMS 0.006522041 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 = 0.000006685 at pt 19 Maximum DWI gradient std dev = 0.003138716 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 3.60780 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312296 0.000272 0.365028 2 1 0 3.352708 0.000435 0.008598 3 1 0 2.189234 0.000444 1.457164 4 6 0 0.409743 0.778964 -0.816905 5 1 0 0.459109 1.256785 -1.810815 6 6 0 0.409893 -0.779693 -0.816215 7 1 0 0.458854 -1.258417 -1.809701 8 8 0 1.661357 1.158710 -0.189661 9 8 0 1.661886 -1.158646 -0.189290 10 6 0 -0.724316 -0.769511 1.450994 11 1 0 -1.521092 -1.166803 2.099680 12 1 0 0.230804 -1.154455 1.861202 13 6 0 -0.725069 0.771445 1.449999 14 1 0 0.229403 1.157863 1.860307 15 1 0 -1.522707 1.168792 2.097598 16 6 0 -0.862308 -1.296206 0.001608 17 1 0 -0.899267 -2.401314 -0.004692 18 6 0 -0.862741 1.296046 -0.000181 19 1 0 -0.900130 2.401141 -0.008023 20 6 0 -2.048395 0.669761 -0.705859 21 1 0 -2.767701 1.303785 -1.201080 22 6 0 -2.048245 -0.671330 -0.704815 23 1 0 -2.767421 -1.306279 -1.199043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099772 0.000000 3 H 1.099047 1.857960 0.000000 4 C 2.371293 3.154141 2.990663 0.000000 5 H 3.122086 3.641647 3.905305 1.103906 0.000000 6 C 2.371248 3.154215 2.990471 1.558657 2.266914 7 H 3.122337 3.642157 3.905298 2.266931 2.515202 8 O 1.439923 2.059509 2.081410 1.450579 2.020683 9 O 1.439928 2.059491 2.081440 2.390835 3.148067 10 C 3.315555 4.392659 3.013576 2.971066 4.018180 11 H 4.366457 5.430377 3.942311 4.002574 5.008687 12 H 2.811501 3.809487 2.309217 3.307927 4.398853 13 C 3.316242 4.393217 3.014574 2.535095 3.502961 14 H 2.813240 3.810970 2.311510 2.709898 3.679631 15 H 4.367434 5.431265 3.943817 3.518615 4.383038 16 C 3.448339 4.409953 3.621029 2.567958 3.398350 17 H 4.027213 4.883427 4.176637 3.533746 4.299878 18 C 3.448662 4.410068 3.621738 1.598008 2.242148 19 H 4.027781 4.883677 4.177833 2.236407 2.531233 20 C 4.539894 5.489113 4.804597 2.463067 2.802338 21 H 5.473409 6.373496 5.773748 3.243329 3.284249 22 C 4.539816 5.489127 4.804338 2.856155 3.350774 23 H 5.473291 6.373529 5.773334 3.819508 4.165820 6 7 8 9 10 6 C 0.000000 7 H 1.103897 0.000000 8 O 2.390845 3.148499 0.000000 9 O 1.450561 2.020637 2.317356 0.000000 10 C 2.535108 3.503007 3.478682 2.921629 0.000000 11 H 3.518664 4.383132 4.558188 3.920561 1.101583 12 H 2.709443 3.679449 3.406355 2.500505 1.108471 13 C 2.971514 4.018415 2.921214 3.479953 1.540957 14 H 3.309149 4.400002 2.500572 3.408675 2.189039 15 H 4.002729 5.008484 3.920449 4.559435 2.193751 16 C 1.598160 2.242263 3.525916 2.535137 1.548279 17 H 2.236542 2.531554 4.389166 2.852683 2.193721 18 C 2.567918 3.397978 2.534924 3.526331 2.528161 19 H 3.533700 4.299447 2.852691 4.389631 3.494664 20 C 2.855920 3.350021 3.777273 4.168465 2.911478 21 H 3.819177 4.164848 4.545390 5.168029 3.937954 22 C 2.463046 2.801962 4.168403 3.777342 2.531787 23 H 3.243328 3.283907 5.168085 4.545345 3.388966 11 12 13 14 15 11 H 0.000000 12 H 1.768097 0.000000 13 C 2.193751 2.189035 0.000000 14 H 2.919864 2.312319 1.108463 0.000000 15 H 2.335597 2.920301 1.101587 1.768139 0.000000 16 C 2.202872 2.161730 2.528211 3.266351 3.302349 17 H 2.517750 2.512624 3.494692 4.173710 4.189744 18 C 3.302796 3.265814 1.548283 2.161779 2.202821 19 H 4.190254 4.173161 2.193714 2.512418 2.517920 20 C 3.394416 3.887456 2.531650 3.465806 2.895643 21 H 4.307302 4.940805 3.388797 4.286726 3.528386 22 C 2.896304 3.465822 2.911292 3.887606 3.393488 23 H 3.529073 4.286899 3.937710 4.940908 4.306173 16 17 18 19 20 16 C 0.000000 17 H 1.105744 0.000000 18 C 2.592252 3.697543 0.000000 19 H 3.697552 4.802456 1.105755 0.000000 20 C 2.402569 3.353153 1.515252 2.191611 0.000000 21 H 3.440485 4.318582 2.251908 2.472932 1.079181 22 C 1.515239 2.191613 2.402602 3.353172 1.341092 23 H 2.251915 2.472969 3.440519 4.318595 2.159853 21 22 23 21 H 0.000000 22 C 2.159856 0.000000 23 H 2.610065 1.079182 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): 1.9805056 1.1623598 1.0690327 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 387.8301487779 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000580 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109846806840 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=9.27D-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=5.58D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005017114 -0.000001768 -0.001749425 2 1 -0.000467608 -0.000000893 -0.000312509 3 1 -0.000246420 0.000000702 -0.000126538 4 6 -0.008976780 0.000836111 0.009907302 5 1 -0.000279014 -0.001221985 0.000102255 6 6 -0.009004414 -0.000845829 0.009935238 7 1 -0.000280396 0.001219100 0.000103156 8 8 -0.005383818 -0.000348887 -0.001208571 9 8 -0.005396882 0.000354281 -0.001198931 10 6 -0.000272196 -0.000054116 -0.002889893 11 1 -0.001205422 -0.000043061 -0.001834064 12 1 -0.000829277 -0.000167729 0.001172675 13 6 -0.000263137 0.000044356 -0.002891930 14 1 -0.000826852 0.000167180 0.001167407 15 1 -0.001199845 0.000039933 -0.001830321 16 6 0.015765804 0.001948715 -0.007735058 17 1 0.001089124 0.000069769 -0.000514895 18 6 0.015722801 -0.001937335 -0.007706121 19 1 0.001086732 -0.000069163 -0.000513092 20 6 0.003732681 -0.000060583 0.001559850 21 1 -0.000746932 0.000333701 0.002503586 22 6 0.003744106 0.000068210 0.001555383 23 1 -0.000745138 -0.000330706 0.002504493 ------------------------------------------------------------------- Cartesian Forces: Max 0.015765804 RMS 0.004092663 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005685210 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 3.86503 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306431 0.000271 0.363164 2 1 0 3.346222 0.000422 0.004570 3 1 0 2.185213 0.000454 1.455498 4 6 0 0.402409 0.779190 -0.808357 5 1 0 0.455751 1.242166 -1.811200 6 6 0 0.402535 -0.779929 -0.807642 7 1 0 0.455481 -1.243836 -1.810074 8 8 0 1.656671 1.158708 -0.190504 9 8 0 1.657188 -1.158639 -0.190121 10 6 0 -0.725290 -0.769656 1.447471 11 1 0 -1.538889 -1.166421 2.075958 12 1 0 0.219083 -1.157315 1.877273 13 6 0 -0.726029 0.771577 1.446474 14 1 0 0.217719 1.160708 1.876302 15 1 0 -1.540415 1.168369 2.073929 16 6 0 -0.846723 -1.295443 -0.005630 17 1 0 -0.884515 -2.401574 -0.011376 18 6 0 -0.847200 1.295295 -0.007393 19 1 0 -0.885411 2.401408 -0.014685 20 6 0 -2.043618 0.669722 -0.702901 21 1 0 -2.778301 1.308142 -1.168248 22 6 0 -2.043452 -0.671280 -0.701865 23 1 0 -2.777991 -1.310600 -1.166203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099889 0.000000 3 H 1.099040 1.858262 0.000000 4 C 2.367378 3.151724 2.984939 0.000000 5 H 3.113708 3.632323 3.899256 1.105842 0.000000 6 C 2.367344 3.151813 2.984751 1.559118 2.258058 7 H 3.113965 3.632835 3.899255 2.258071 2.486002 8 O 1.438997 2.057732 2.080920 1.448775 2.018868 9 O 1.438997 2.057708 2.080954 2.389951 3.136114 10 C 3.310565 4.387732 3.010674 2.959626 4.007645 11 H 4.368217 5.432907 3.951645 3.984132 4.988975 12 H 2.826579 3.824443 2.320342 3.316062 4.406626 13 C 3.311237 4.388280 3.011651 2.521446 3.497212 14 H 2.828236 3.825856 2.322563 2.717914 3.696074 15 H 4.369142 5.433744 3.953073 3.497656 4.368564 16 C 3.428887 4.388639 3.606506 2.551235 3.375793 17 H 4.011394 4.865077 4.164696 3.522586 4.279314 18 C 3.429255 4.388807 3.607242 1.571442 2.225808 19 H 4.011993 4.865370 4.165904 2.218105 2.523891 20 C 4.528530 5.477121 4.794749 2.450745 2.793361 21 H 5.469026 6.371453 5.764596 3.244414 3.298004 22 C 4.528438 5.477117 4.794481 2.845599 3.337351 23 H 5.468884 6.371457 5.764163 3.822331 4.170098 6 7 8 9 10 6 C 0.000000 7 H 1.105841 0.000000 8 O 2.389985 3.136571 0.000000 9 O 1.448761 2.018813 2.317347 0.000000 10 C 2.521434 3.497237 3.474951 2.917056 0.000000 11 H 3.497664 4.368610 4.555730 3.917918 1.101981 12 H 2.717507 3.695930 3.421450 2.518386 1.107632 13 C 2.960045 4.007862 2.916646 3.476191 1.541234 14 H 3.317194 4.407689 2.518387 3.423674 2.190768 15 H 3.984265 4.988769 3.917794 4.556924 2.193814 16 C 1.571503 2.225851 3.510558 2.514423 1.550065 17 H 2.218169 2.524136 4.377822 2.834977 2.194709 18 C 2.551233 3.375474 2.514271 3.511003 2.528936 19 H 3.522569 4.278927 2.835031 4.378302 3.495595 20 C 2.845368 3.336620 3.767466 4.159545 2.904118 21 H 3.822014 4.169158 4.543929 5.168685 3.920981 22 C 2.450683 2.792958 4.159477 3.767511 2.523267 23 H 3.244368 3.297631 5.168722 4.543857 3.367120 11 12 13 14 15 11 H 0.000000 12 H 1.769188 0.000000 13 C 2.193816 2.190765 0.000000 14 H 2.922509 2.318023 1.107626 0.000000 15 H 2.334792 2.922895 1.101984 1.769223 0.000000 16 C 2.197442 2.168029 2.528981 3.272214 3.297901 17 H 2.512125 2.516566 3.495616 4.179486 4.186072 18 C 3.298308 3.271731 1.550062 2.168058 2.197399 19 H 4.186553 4.178986 2.194706 2.516359 2.512315 20 C 3.368714 3.887825 2.523139 3.465112 2.865772 21 H 4.264327 4.933355 3.366971 4.274009 3.473271 22 C 2.866365 3.465148 2.903928 3.887932 3.367846 23 H 3.473870 4.274190 3.920725 4.933404 4.263254 16 17 18 19 20 16 C 0.000000 17 H 1.106792 0.000000 18 C 2.590739 3.697060 0.000000 19 H 3.697065 4.802984 1.106797 0.000000 20 C 2.404292 3.354786 1.518713 2.194042 0.000000 21 H 3.444028 4.322820 2.253197 2.471633 1.078836 22 C 1.518711 2.194044 2.404314 3.354800 1.341002 23 H 2.253210 2.471660 3.444050 4.322829 2.162319 21 22 23 21 H 0.000000 22 C 2.162320 0.000000 23 H 2.618743 1.078836 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): 1.9882099 1.1700713 1.0736211 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 388.3898037356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000778 -0.000001 0.000347 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112024527331 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003564855 -0.000000783 -0.001011855 2 1 -0.000329579 -0.000000677 -0.000181001 3 1 -0.000238743 0.000000557 -0.000079548 4 6 -0.002272178 -0.000383939 0.003030796 5 1 -0.000130999 -0.000653001 -0.000055799 6 6 -0.002278452 0.000380793 0.003039802 7 1 -0.000131457 0.000651138 -0.000055514 8 8 -0.003711073 0.000254468 -0.000497367 9 8 -0.003719840 -0.000252254 -0.000485979 10 6 -0.001085190 -0.000204587 -0.002097930 11 1 -0.000827925 0.000121391 -0.001224571 12 1 -0.000731537 -0.000131196 0.000758192 13 6 -0.001074926 0.000195892 -0.002099664 14 1 -0.000728605 0.000130079 0.000754479 15 1 -0.000823675 -0.000122908 -0.001220956 16 6 0.007478985 -0.000610703 -0.003135221 17 1 0.000731284 -0.000083810 -0.000313431 18 6 0.007458773 0.000616234 -0.003126975 19 1 0.000729741 0.000084009 -0.000312562 20 6 0.002960186 0.000143898 0.002448286 21 1 -0.000341780 0.000034583 0.001711562 22 6 0.002971789 -0.000136451 0.002443834 23 1 -0.000339943 -0.000032733 0.001711423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007478985 RMS 0.001936949 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 = 0.000004003 at pt 33 Maximum DWI gradient std dev = 0.012377005 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25549 NET REACTION COORDINATE UP TO THIS POINT = 4.12052 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299188 0.000271 0.361715 2 1 0 3.338620 0.000408 0.001900 3 1 0 2.177897 0.000471 1.454009 4 6 0 0.400929 0.778438 -0.806879 5 1 0 0.454774 1.230957 -1.815686 6 6 0 0.401053 -0.779180 -0.806153 7 1 0 0.454506 -1.232658 -1.814553 8 8 0 1.651446 1.159676 -0.190834 9 8 0 1.651951 -1.159605 -0.190425 10 6 0 -0.729397 -0.770168 1.443032 11 1 0 -1.562174 -1.162880 2.050013 12 1 0 0.201503 -1.161036 1.896049 13 6 0 -0.730103 0.772069 1.442031 14 1 0 0.200217 1.164381 1.894977 15 1 0 -1.563564 1.164801 2.048060 16 6 0 -0.833434 -1.298342 -0.010772 17 1 0 -0.867131 -2.404979 -0.018258 18 6 0 -0.833945 1.298201 -0.012525 19 1 0 -0.868061 2.404817 -0.021550 20 6 0 -2.037184 0.669915 -0.695080 21 1 0 -2.788825 1.309347 -1.130626 22 6 0 -2.036991 -0.671455 -0.694057 23 1 0 -2.788463 -1.311767 -1.128600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 H 1.099008 1.859004 0.000000 4 C 2.361047 3.144754 2.979003 0.000000 5 H 3.107656 3.624146 3.895401 1.106962 0.000000 6 C 2.361012 3.144838 2.978819 1.557618 2.250043 7 H 3.107910 3.624647 3.895405 2.250063 2.463615 8 O 1.438436 2.056114 2.080004 1.445215 2.019220 9 O 1.438432 2.056081 2.080038 2.387694 3.128817 10 C 3.306834 4.383994 3.007717 2.955997 4.003250 11 H 4.371886 5.437443 3.961911 3.972948 4.974149 12 H 2.846594 3.844249 2.334659 3.332738 4.422980 13 C 3.307471 4.384512 3.008650 2.517314 3.496745 14 H 2.848109 3.845536 2.336741 2.736652 3.719980 15 H 4.372727 5.438197 3.963218 3.487002 4.359655 16 C 3.411519 4.369548 3.591742 2.543708 3.363710 17 H 3.994394 4.845063 4.150416 3.516254 4.265937 18 C 3.411920 4.369756 3.592495 1.557583 2.217365 19 H 3.995022 4.845399 4.151628 2.207303 2.519278 20 C 4.513243 5.461986 4.778457 2.443087 2.789334 21 H 5.461561 6.367222 5.749942 3.249802 3.316080 22 C 4.513128 5.461955 4.778175 2.838727 3.329583 23 H 5.461381 6.367180 5.749485 3.826837 4.178052 6 7 8 9 10 6 C 0.000000 7 H 1.106964 0.000000 8 O 2.387732 3.129279 0.000000 9 O 1.445196 2.019159 2.319282 0.000000 10 C 2.517306 3.496767 3.473072 2.913874 0.000000 11 H 3.486999 4.359671 4.554450 3.917930 1.102799 12 H 2.736334 3.719906 3.441383 2.541098 1.106605 13 C 2.956386 4.003444 2.913462 3.474257 1.542238 14 H 3.333746 4.423920 2.541003 3.443450 2.193380 15 H 3.973073 4.973951 3.917775 4.555570 2.192259 16 C 1.557600 2.217370 3.499843 2.495729 1.550270 17 H 2.207327 2.519471 4.368041 2.815382 2.197031 18 C 2.543733 3.363429 2.495627 3.500306 2.531350 19 H 3.516260 4.265590 2.815484 4.368534 3.499251 20 C 2.838523 3.328891 3.755013 4.148680 2.890618 21 H 3.826559 4.177169 4.541104 5.167224 3.897352 22 C 2.442996 2.788910 4.148596 3.755028 2.507329 23 H 3.249713 3.315665 5.167227 4.540992 3.338619 11 12 13 14 15 11 H 0.000000 12 H 1.770386 0.000000 13 C 2.192262 2.193381 0.000000 14 H 2.923388 2.325417 1.106600 0.000000 15 H 2.327682 2.923711 1.102799 1.770412 0.000000 16 C 2.190033 2.173916 2.531386 3.281054 3.292256 17 H 2.510705 2.520703 3.499265 4.188082 4.183064 18 C 3.292613 3.280648 1.550268 2.173928 2.190011 19 H 4.183494 4.187655 2.197035 2.520511 2.510905 20 C 3.334712 3.883047 2.507218 3.458158 2.827374 21 H 4.211062 4.919921 3.338498 4.255545 3.409722 22 C 2.827873 3.458206 2.890431 3.883103 3.333943 23 H 3.410210 4.255716 3.897097 4.919912 4.210099 16 17 18 19 20 16 C 0.000000 17 H 1.107176 0.000000 18 C 2.596543 3.703334 0.000000 19 H 3.703336 4.809797 1.107178 0.000000 20 C 2.406517 3.358882 1.519345 2.197812 0.000000 21 H 3.446400 4.327412 2.252073 2.473750 1.078674 22 C 1.519347 2.197814 2.406523 3.358885 1.341370 23 H 2.252079 2.473761 3.446404 4.327412 2.163197 21 22 23 21 H 0.000000 22 C 2.163198 0.000000 23 H 2.621115 1.078674 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): 1.9928704 1.1775878 1.0775049 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 388.8295767569 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000967 -0.000001 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113075053832 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001683768 0.000000887 -0.000129463 2 1 -0.000137975 -0.000000180 0.000000645 3 1 -0.000183010 0.000000422 -0.000014825 4 6 0.000416295 -0.000179338 -0.000912516 5 1 0.000032158 -0.000138915 -0.000114469 6 6 0.000418401 0.000179823 -0.000911570 7 1 0.000032488 0.000138594 -0.000114503 8 8 -0.001378635 0.000459123 0.000027962 9 8 -0.001381824 -0.000458750 0.000039641 10 6 -0.001483393 -0.000224892 -0.000925177 11 1 -0.000349841 0.000134194 -0.000571883 12 1 -0.000519547 -0.000021490 0.000305854 13 6 -0.001471577 0.000218182 -0.000927273 14 1 -0.000516200 0.000020237 0.000304168 15 1 -0.000347623 -0.000133817 -0.000569265 16 6 0.002621793 -0.001044526 -0.000907025 17 1 0.000339424 -0.000081984 -0.000120270 18 6 0.002616584 0.001045127 -0.000906904 19 1 0.000338776 0.000081991 -0.000119950 20 6 0.001338434 0.000176778 0.002466811 21 1 -0.000023591 -0.000148529 0.000819327 22 6 0.001345293 -0.000172157 0.002462512 23 1 -0.000022662 0.000149222 0.000818172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621793 RMS 0.000869229 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 = 0.000000690 at pt 31 Maximum DWI gradient std dev = 0.025763435 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25139 NET REACTION COORDINATE UP TO THIS POINT = 4.37191 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292726 0.000282 0.363224 2 1 0 3.333631 0.000407 0.007676 3 1 0 2.165926 0.000505 1.454921 4 6 0 0.403974 0.778222 -0.813416 5 1 0 0.458788 1.228597 -1.823186 6 6 0 0.404108 -0.778962 -0.812681 7 1 0 0.458553 -1.230303 -1.822043 8 8 0 1.648888 1.160874 -0.191038 9 8 0 1.649383 -1.160799 -0.190575 10 6 0 -0.737007 -0.770782 1.439079 11 1 0 -1.584762 -1.159681 2.028557 12 1 0 0.182169 -1.163038 1.912038 13 6 0 -0.737637 0.772651 1.438075 14 1 0 0.181046 1.166273 1.910850 15 1 0 -1.585945 1.161627 2.026704 16 6 0 -0.823094 -1.301861 -0.014924 17 1 0 -0.851346 -2.408610 -0.024190 18 6 0 -0.823619 1.301718 -0.016667 19 1 0 -0.852305 2.408443 -0.027456 20 6 0 -2.033048 0.670160 -0.682472 21 1 0 -2.797867 1.307636 -1.096931 22 6 0 -2.032830 -0.671683 -0.681477 23 1 0 -2.797451 -1.310021 -1.094974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099953 0.000000 3 H 1.099036 1.859584 0.000000 4 C 2.357341 3.140395 2.975680 0.000000 5 H 3.106843 3.622875 3.894677 1.107013 0.000000 6 C 2.357298 3.140463 2.975498 1.557185 2.248200 7 H 3.107077 3.623341 3.894677 2.248217 2.458900 8 O 1.438301 2.055366 2.079175 1.443463 2.021095 9 O 1.438295 2.055334 2.079207 2.387211 3.129240 10 C 3.306250 4.383349 3.003690 2.962260 4.008717 11 H 4.376502 5.442459 3.967713 3.973330 4.971508 12 H 2.864714 3.861594 2.344798 3.353474 4.443909 13 C 3.306805 4.383791 3.004525 2.524384 3.503589 14 H 2.865986 3.862656 2.346622 2.760780 3.744870 15 H 4.377211 5.443081 3.968837 3.488990 4.359710 16 C 3.398074 4.356004 3.576428 2.543625 3.363963 17 H 3.979703 4.828914 4.134674 3.514912 4.264048 18 C 3.398479 4.356229 3.577164 1.554297 2.216625 19 H 3.980338 4.829279 4.135858 2.203086 2.517071 20 C 4.500504 5.452166 4.759019 2.442928 2.796842 21 H 5.454848 6.365868 5.732345 3.257675 3.337589 22 C 4.500375 5.452114 4.758738 2.838600 3.335075 23 H 5.454644 6.365785 5.731889 3.832643 4.192608 6 7 8 9 10 6 C 0.000000 7 H 1.107016 0.000000 8 O 2.387233 3.129665 0.000000 9 O 1.443442 2.021039 2.321673 0.000000 10 C 2.524408 3.503633 3.475784 2.915946 0.000000 11 H 3.489009 4.359730 4.557200 3.922275 1.103365 12 H 2.760591 3.744900 3.460457 2.563923 1.105640 13 C 2.962598 4.008873 2.915515 3.476865 1.543434 14 H 3.354298 4.444669 2.563694 3.462263 2.194896 15 H 3.973449 4.971333 3.922056 4.558215 2.190936 16 C 1.554304 2.216623 3.493819 2.482718 1.550349 17 H 2.203096 2.517244 4.361218 2.799707 2.199252 18 C 2.543655 3.363700 2.482646 3.494277 2.534158 19 H 3.514926 4.263726 2.799849 4.361712 3.503068 20 C 2.838421 3.334434 3.746859 4.141819 2.873502 21 H 3.832406 4.191800 4.540463 5.166496 3.872766 22 C 2.442824 2.796414 4.141720 3.746853 2.487114 23 H 3.257559 3.337146 5.166464 4.540323 3.310231 11 12 13 14 15 11 H 0.000000 12 H 1.770772 0.000000 13 C 2.190936 2.194898 0.000000 14 H 2.922669 2.329311 1.105637 0.000000 15 H 2.321309 2.922917 1.103364 1.770790 0.000000 16 C 2.185445 2.177845 2.534188 3.287641 3.289218 17 H 2.512269 2.523605 3.503080 4.194043 4.182391 18 C 3.289494 3.287329 1.550347 2.177847 2.185436 19 H 4.182726 4.193715 2.199259 2.523456 2.512439 20 C 3.301357 3.872891 2.487028 3.445817 2.789458 21 H 4.162686 4.902932 3.310137 4.235641 3.353680 22 C 2.789838 3.445863 2.873348 3.872917 3.300754 23 H 3.354051 4.235783 3.872556 4.902902 4.161930 16 17 18 19 20 16 C 0.000000 17 H 1.107149 0.000000 18 C 2.603579 3.710439 0.000000 19 H 3.710439 4.817054 1.107149 0.000000 20 C 2.408002 3.362823 1.518183 2.201097 0.000000 21 H 3.446729 4.330150 2.250480 2.478056 1.078472 22 C 1.518183 2.201101 2.408003 3.362820 1.341843 23 H 2.250480 2.478064 3.446728 4.330145 2.162310 21 22 23 21 H 0.000000 22 C 2.162311 0.000000 23 H 2.617657 1.078471 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): 1.9944119 1.1819537 1.0791437 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 389.0035973832 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000895 0.000000 0.000421 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113525847938 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539253 0.000001885 0.000397026 2 1 -0.000026356 0.000000078 0.000105928 3 1 -0.000124696 0.000000408 0.000017284 4 6 0.000354877 -0.000022317 -0.000708375 5 1 0.000043256 0.000001831 -0.000051854 6 6 0.000356109 0.000022452 -0.000707160 7 1 0.000043692 -0.000001879 -0.000051691 8 8 -0.000009134 0.000058184 -0.000138015 9 8 -0.000010775 -0.000056598 -0.000128334 10 6 -0.000686080 -0.000098490 -0.000245741 11 1 -0.000056413 0.000044659 -0.000201499 12 1 -0.000237040 0.000020801 0.000055941 13 6 -0.000676252 0.000093740 -0.000246282 14 1 -0.000233943 -0.000021702 0.000055499 15 1 -0.000055661 -0.000043690 -0.000199434 16 6 0.000741936 -0.000186268 -0.000374420 17 1 0.000099507 -0.000000996 -0.000040442 18 6 0.000741467 0.000185329 -0.000373100 19 1 0.000099358 0.000001001 -0.000040140 20 6 0.000062262 0.000080020 0.001134120 21 1 0.000024543 -0.000079945 0.000305612 22 6 0.000064110 -0.000078510 0.001130499 23 1 0.000024486 0.000080009 0.000304580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134120 RMS 0.000325623 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038538117 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25378 NET REACTION COORDINATE UP TO THIS POINT = 4.62568 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282692 0.000340 0.375422 2 1 0 3.331967 0.000437 0.044951 3 1 0 2.129080 0.000639 1.463999 4 6 0 0.407241 0.778099 -0.819612 5 1 0 0.462386 1.229318 -1.828874 6 6 0 0.407397 -0.778851 -0.818839 7 1 0 0.462280 -1.231073 -1.827671 8 8 0 1.652208 1.159958 -0.196546 9 8 0 1.652670 -1.159839 -0.195892 10 6 0 -0.741142 -0.771137 1.436147 11 1 0 -1.596354 -1.158601 2.016094 12 1 0 0.171292 -1.164395 1.919612 13 6 0 -0.741585 0.772909 1.435164 14 1 0 0.170552 1.167306 1.918258 15 1 0 -1.597113 1.160628 2.014466 16 6 0 -0.817200 -1.302512 -0.018620 17 1 0 -0.842378 -2.409307 -0.029387 18 6 0 -0.817699 1.302341 -0.020305 19 1 0 -0.843311 2.409110 -0.032544 20 6 0 -2.034346 0.670264 -0.671427 21 1 0 -2.807732 1.307173 -1.070171 22 6 0 -2.034121 -0.671758 -0.670506 23 1 0 -2.807291 -1.309478 -1.068366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100086 0.000000 3 H 1.099361 1.860279 0.000000 4 C 2.355915 3.147420 2.963790 0.000000 5 H 3.111724 3.640861 3.889799 1.106910 0.000000 6 C 2.355872 3.147465 2.963637 1.556951 2.248542 7 H 3.111896 3.641213 3.889784 2.248552 2.460392 8 O 1.438531 2.055335 2.080585 1.443597 2.021134 9 O 1.438521 2.055307 2.080604 2.386572 3.129134 10 C 3.296040 4.372753 2.972303 2.967720 4.013809 11 H 4.368288 5.432966 3.940495 3.975729 4.972358 12 H 2.863414 3.855004 2.323321 3.366349 4.457101 13 C 3.296387 4.373012 2.972869 2.530581 3.508817 14 H 2.864139 3.855569 2.324499 2.775506 3.758991 15 H 4.368709 5.433311 3.941205 3.492243 4.360907 16 C 3.385561 4.349403 3.546396 2.543578 3.365193 17 H 3.966904 4.820534 4.107018 3.513625 4.263820 18 C 3.385887 4.349592 3.546983 1.553769 2.216951 19 H 3.967431 4.820857 4.107978 2.200807 2.514668 20 C 4.492384 5.455198 4.726791 2.448455 2.808184 21 H 5.450685 6.375497 5.700978 3.267835 3.357880 22 C 4.492277 5.455147 4.726570 2.843337 3.344914 23 H 5.450511 6.375409 5.700617 3.840972 4.208876 6 7 8 9 10 6 C 0.000000 7 H 1.106914 0.000000 8 O 2.386584 3.129461 0.000000 9 O 1.443579 2.021090 2.319797 0.000000 10 C 2.530644 3.508884 3.481800 2.923178 0.000000 11 H 3.492287 4.360935 4.563402 3.930526 1.103565 12 H 2.775519 3.759155 3.474745 2.582607 1.104955 13 C 2.967937 4.013891 2.922760 3.482573 1.544047 14 H 3.366798 4.457500 2.582200 3.475904 2.195718 15 H 3.975834 4.972258 3.930224 4.564136 2.190629 16 C 1.553772 2.216943 3.491904 2.480330 1.550642 17 H 2.200808 2.514795 4.357815 2.795381 2.200373 18 C 2.543596 3.364982 2.480278 3.492261 2.535039 19 H 3.513635 4.263565 2.795514 4.358211 3.504492 20 C 2.843198 3.344417 3.749132 4.143609 2.862146 21 H 3.840796 4.208263 4.547082 5.171624 3.856397 22 C 2.448363 2.807825 4.143530 3.749121 2.473794 23 H 3.267728 3.357497 5.171587 4.546961 3.291104 11 12 13 14 15 11 H 0.000000 12 H 1.770286 0.000000 13 C 2.190626 2.195719 0.000000 14 H 2.922562 2.331701 1.104953 0.000000 15 H 2.319229 2.922667 1.103560 1.770293 0.000000 16 C 2.183541 2.180123 2.535070 3.290464 3.287668 17 H 2.513313 2.525061 3.504507 4.196607 4.182272 18 C 3.287774 3.290314 1.550638 2.180115 2.183543 19 H 4.182410 4.196459 2.200379 2.524999 2.513399 20 C 3.280145 3.865785 2.473761 3.437309 2.765077 21 H 4.131889 4.891015 3.291064 4.221426 3.316935 22 C 2.765226 3.437331 2.862089 3.865803 3.279891 23 H 3.317081 4.221495 3.856311 4.891005 4.131562 16 17 18 19 20 16 C 0.000000 17 H 1.107134 0.000000 18 C 2.604854 3.711741 0.000000 19 H 3.711741 4.818419 1.107134 0.000000 20 C 2.408205 3.364040 1.517798 2.202345 0.000000 21 H 3.446511 4.331059 2.249994 2.479896 1.078320 22 C 1.517795 2.202354 2.408217 3.364041 1.342023 23 H 2.249995 2.479917 3.446520 4.331055 2.162032 21 22 23 21 H 0.000000 22 C 2.162030 0.000000 23 H 2.616651 1.078319 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): 1.9961933 1.1829109 1.0794730 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 389.0515556709 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000867 -0.000001 0.000796 Rot= 1.000000 -0.000001 0.000174 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645767879 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-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 6 -0.000285327 0.000002615 0.000316914 2 1 -0.000182264 0.000000248 0.000128977 3 1 -0.000069011 0.000000442 -0.000162794 4 6 0.000019617 0.000000715 -0.000068761 5 1 -0.000002013 -0.000000137 -0.000005509 6 6 0.000020136 -0.000001211 -0.000067613 7 1 -0.000001624 -0.000000032 -0.000005310 8 8 0.000184442 -0.000140113 -0.000152421 9 8 0.000182309 0.000140590 -0.000145497 10 6 0.000040086 -0.000020140 0.000010648 11 1 0.000028667 0.000008802 -0.000018001 12 1 -0.000029179 0.000006500 -0.000010821 13 6 0.000043648 0.000016066 0.000010661 14 1 -0.000027107 -0.000006721 -0.000010310 15 1 0.000027944 -0.000008143 -0.000016664 16 6 0.000007773 0.000009275 -0.000025947 17 1 0.000000071 0.000007588 -0.000001062 18 6 0.000008746 -0.000010228 -0.000024992 19 1 0.000000269 -0.000007584 -0.000000797 20 6 -0.000037128 0.000036378 0.000074562 21 1 0.000053850 -0.000035556 0.000051206 22 6 -0.000037246 -0.000034747 0.000072925 23 1 0.000053339 0.000035392 0.000050606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316914 RMS 0.000082021 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 = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.137491742 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22587 NET REACTION COORDINATE UP TO THIS POINT = 4.85155 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266973 0.000474 0.392281 2 1 0 3.326974 0.000489 0.097992 3 1 0 2.075538 0.000969 1.475218 4 6 0 0.407175 0.778333 -0.822879 5 1 0 0.460208 1.230010 -1.831954 6 6 0 0.407373 -0.779137 -0.822025 7 1 0 0.460411 -1.231910 -1.830608 8 8 0 1.655795 1.157976 -0.205334 9 8 0 1.656158 -1.157780 -0.204218 10 6 0 -0.737860 -0.771302 1.436033 11 1 0 -1.593273 -1.158277 2.016084 12 1 0 0.173726 -1.165606 1.919840 13 6 0 -0.738129 0.772843 1.435118 14 1 0 0.173309 1.168039 1.918478 15 1 0 -1.593693 1.160210 2.014684 16 6 0 -0.815371 -1.302483 -0.018786 17 1 0 -0.840563 -2.409281 -0.029582 18 6 0 -0.815776 1.302258 -0.020335 19 1 0 -0.841318 2.409034 -0.032460 20 6 0 -2.034316 0.670330 -0.667967 21 1 0 -2.808841 1.307287 -1.064024 22 6 0 -2.034117 -0.671710 -0.667156 23 1 0 -2.808450 -1.309379 -1.062439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100095 0.000000 3 H 1.099728 1.860872 0.000000 4 C 2.353832 3.158840 2.944313 0.000000 5 H 3.118233 3.668073 3.880363 1.106822 0.000000 6 C 2.353814 3.158848 2.944260 1.557470 2.249315 7 H 3.118280 3.668173 3.880350 2.249317 2.461920 8 O 1.438921 2.055389 2.083052 1.443795 2.020027 9 O 1.438908 2.055369 2.083047 2.385631 3.127517 10 C 3.273236 4.348435 2.917729 2.969033 4.015015 11 H 4.345220 5.406537 3.885429 3.976426 4.972735 12 H 2.841630 3.823857 2.274967 3.369853 4.460606 13 C 3.273331 4.348505 2.917896 2.531858 3.509811 14 H 2.841815 3.823996 2.275303 2.778777 3.761900 15 H 4.345333 5.406627 3.885629 3.493003 4.361193 16 C 3.371574 4.344007 3.505480 2.543812 3.365739 17 H 3.954954 4.815769 4.071532 3.513837 4.264385 18 C 3.371681 4.344074 3.505671 1.553765 2.217052 19 H 3.955128 4.815886 4.071845 2.200610 2.514407 20 C 4.480393 5.456997 4.683182 2.448784 2.809049 21 H 5.439896 6.380143 5.657859 3.268134 3.358924 22 C 4.480358 5.456977 4.683110 2.843727 3.345885 23 H 5.439838 6.380108 5.657743 3.841377 4.210080 6 7 8 9 10 6 C 0.000000 7 H 1.106823 0.000000 8 O 2.385639 3.127621 0.000000 9 O 1.443787 2.020013 2.315757 0.000000 10 C 2.531885 3.509837 3.485079 2.927646 0.000000 11 H 3.493020 4.361202 4.566855 3.935549 1.103604 12 H 2.778808 3.761974 3.480220 2.590230 1.104778 13 C 2.969092 4.015035 2.927504 3.485303 1.544145 14 H 3.369961 4.460699 2.590066 3.480534 2.196366 15 H 3.976462 4.972711 3.935436 4.567071 2.190440 16 C 1.553765 2.217048 3.492180 2.482696 1.550696 17 H 2.200609 2.514445 4.357524 2.798280 2.200352 18 C 2.543817 3.365673 2.482681 3.492286 2.535099 19 H 3.513840 4.264306 2.798321 4.357643 3.504527 20 C 2.843683 3.345731 3.750833 4.144473 2.861104 21 H 3.841323 4.209891 4.548914 5.172238 3.854838 22 C 2.448754 2.808935 4.144452 3.750827 2.472570 23 H 3.268099 3.358800 5.172229 4.548874 3.289260 11 12 13 14 15 11 H 0.000000 12 H 1.769633 0.000000 13 C 2.190437 2.196365 0.000000 14 H 2.922684 2.333645 1.104778 0.000000 15 H 2.318488 2.922702 1.103603 1.769636 0.000000 16 C 2.183259 2.180669 2.535110 3.291498 3.287194 17 H 2.513231 2.525026 3.504533 4.197629 4.181805 18 C 3.287208 3.291466 1.550695 2.180665 2.183262 19 H 4.181827 4.197600 2.200354 2.525014 2.513250 20 C 3.277568 3.865600 2.472566 3.436717 2.762381 21 H 4.128398 4.890230 3.289254 4.219944 3.313104 22 C 2.762402 3.436721 2.861097 3.865606 3.277525 23 H 3.313124 4.219957 3.854824 4.890230 4.128340 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.604742 3.711633 0.000000 19 H 3.711633 4.818315 1.107137 0.000000 20 C 2.408165 3.364013 1.517762 2.202318 0.000000 21 H 3.446353 4.330942 2.249805 2.479741 1.078176 22 C 1.517762 2.202322 2.408170 3.364014 1.342041 23 H 2.249806 2.479750 3.446357 4.330942 2.161975 21 22 23 21 H 0.000000 22 C 2.161974 0.000000 23 H 2.616666 1.078175 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): 1.9947562 1.1846834 1.0819972 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 389.1612363807 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\IRC_100_never_TS_1-1.chk" B after Tr= -0.000546 -0.000002 0.000828 Rot= 1.000000 -0.000003 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670909674 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 6 -0.000002801 0.000003702 -0.000022042 2 1 -0.000365976 0.000000620 0.000085449 3 1 0.000035258 0.000000563 -0.000361544 4 6 0.000029552 0.000008133 -0.000012861 5 1 -0.000003597 -0.000003809 0.000000141 6 6 0.000028830 -0.000007390 -0.000012379 7 1 -0.000003385 0.000003602 -0.000000037 8 8 0.000131863 -0.000211892 0.000150675 9 8 0.000129927 0.000207417 0.000150760 10 6 -0.000005963 -0.000004114 0.000000176 11 1 0.000000656 0.000000205 -0.000000025 12 1 0.000005592 -0.000000188 0.000001566 13 6 -0.000005857 0.000003042 0.000000338 14 1 0.000005954 0.000000066 0.000001751 15 1 0.000000692 -0.000000244 0.000000033 16 6 0.000006094 -0.000000029 -0.000002227 17 1 -0.000000081 0.000000531 -0.000000041 18 6 0.000006800 -0.000000207 -0.000001821 19 1 0.000000030 -0.000000570 0.000000034 20 6 0.000001169 0.000001516 0.000008933 21 1 0.000002178 -0.000001221 0.000002380 22 6 0.000001007 -0.000000948 0.000008492 23 1 0.000002059 0.000001217 0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365976 RMS 0.000080214 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 = 0.000000656 at pt 39 Maximum DWI gradient std dev = 0.556624365 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25201 NET REACTION COORDINATE UP TO THIS POINT = 5.10356 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000243 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 -5.10356 2 -0.10821 -4.85155 3 -0.10809 -4.62568 4 -0.10763 -4.37191 5 -0.10659 -4.12052 6 -0.10441 -3.86503 7 -0.10077 -3.60780 8 -0.09568 -3.35022 9 -0.08934 -3.09254 10 -0.08197 -2.83483 11 -0.07378 -2.57711 12 -0.06500 -2.31939 13 -0.05581 -2.06167 14 -0.04641 -1.80396 15 -0.03700 -1.54625 16 -0.02782 -1.28855 17 -0.01915 -1.03086 18 -0.01141 -0.77316 19 -0.00521 -0.51546 20 -0.00127 -0.25776 21 0.00000 0.00000 22 -0.00101 0.25766 23 -0.00345 0.51528 24 -0.00663 0.77292 25 -0.01011 1.03057 26 -0.01364 1.28823 27 -0.01710 1.54592 28 -0.02040 1.80361 29 -0.02350 2.06131 30 -0.02639 2.31903 31 -0.02907 2.57675 32 -0.03152 2.83447 33 -0.03377 3.09220 34 -0.03581 3.34993 35 -0.03766 3.60766 36 -0.03934 3.86539 37 -0.04084 4.12311 38 -0.04220 4.38083 39 -0.04341 4.63855 40 -0.04450 4.89626 41 -0.04547 5.15397 42 -0.04633 5.41167 43 -0.04710 5.66937 44 -0.04778 5.92707 45 -0.04839 6.18476 46 -0.04893 6.44246 47 -0.04941 6.70016 48 -0.04983 6.95785 49 -0.05020 7.21555 50 -0.05053 7.47325 51 -0.05083 7.73095 52 -0.05109 7.98865 53 -0.05132 8.24633 54 -0.05152 8.50401 55 -0.05171 8.76168 56 -0.05187 9.01934 57 -0.05201 9.27700 58 -0.05215 9.53466 59 -0.05227 9.79233 60 -0.05238 10.05001 61 -0.05248 10.30770 62 -0.05257 10.56540 63 -0.05266 10.82312 64 -0.05273 11.08085 65 -0.05281 11.33860 66 -0.05287 11.59635 67 -0.05293 11.85411 68 -0.05299 12.11186 69 -0.05304 12.36961 70 -0.05308 12.62735 71 -0.05312 12.88509 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266973 0.000474 0.392281 2 1 0 3.326974 0.000489 0.097992 3 1 0 2.075538 0.000969 1.475218 4 6 0 0.407175 0.778333 -0.822879 5 1 0 0.460208 1.230010 -1.831954 6 6 0 0.407373 -0.779137 -0.822025 7 1 0 0.460411 -1.231910 -1.830608 8 8 0 1.655795 1.157976 -0.205334 9 8 0 1.656158 -1.157780 -0.204218 10 6 0 -0.737860 -0.771302 1.436033 11 1 0 -1.593273 -1.158277 2.016084 12 1 0 0.173726 -1.165606 1.919840 13 6 0 -0.738129 0.772843 1.435118 14 1 0 0.173309 1.168039 1.918478 15 1 0 -1.593693 1.160210 2.014684 16 6 0 -0.815371 -1.302483 -0.018786 17 1 0 -0.840563 -2.409281 -0.029582 18 6 0 -0.815776 1.302258 -0.020335 19 1 0 -0.841318 2.409034 -0.032460 20 6 0 -2.034316 0.670330 -0.667967 21 1 0 -2.808841 1.307287 -1.064024 22 6 0 -2.034117 -0.671710 -0.667156 23 1 0 -2.808450 -1.309379 -1.062439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100095 0.000000 3 H 1.099728 1.860872 0.000000 4 C 2.353832 3.158840 2.944313 0.000000 5 H 3.118233 3.668073 3.880363 1.106822 0.000000 6 C 2.353814 3.158848 2.944260 1.557470 2.249315 7 H 3.118280 3.668173 3.880350 2.249317 2.461920 8 O 1.438921 2.055389 2.083052 1.443795 2.020027 9 O 1.438908 2.055369 2.083047 2.385631 3.127517 10 C 3.273236 4.348435 2.917729 2.969033 4.015015 11 H 4.345220 5.406537 3.885429 3.976426 4.972735 12 H 2.841630 3.823857 2.274967 3.369853 4.460606 13 C 3.273331 4.348505 2.917896 2.531858 3.509811 14 H 2.841815 3.823996 2.275303 2.778777 3.761900 15 H 4.345333 5.406627 3.885629 3.493003 4.361193 16 C 3.371574 4.344007 3.505480 2.543812 3.365739 17 H 3.954954 4.815769 4.071532 3.513837 4.264385 18 C 3.371681 4.344074 3.505671 1.553765 2.217052 19 H 3.955128 4.815886 4.071845 2.200610 2.514407 20 C 4.480393 5.456997 4.683182 2.448784 2.809049 21 H 5.439896 6.380143 5.657859 3.268134 3.358924 22 C 4.480358 5.456977 4.683110 2.843727 3.345885 23 H 5.439838 6.380108 5.657743 3.841377 4.210080 6 7 8 9 10 6 C 0.000000 7 H 1.106823 0.000000 8 O 2.385639 3.127621 0.000000 9 O 1.443787 2.020013 2.315757 0.000000 10 C 2.531885 3.509837 3.485079 2.927646 0.000000 11 H 3.493020 4.361202 4.566855 3.935549 1.103604 12 H 2.778808 3.761974 3.480220 2.590230 1.104778 13 C 2.969092 4.015035 2.927504 3.485303 1.544145 14 H 3.369961 4.460699 2.590066 3.480534 2.196366 15 H 3.976462 4.972711 3.935436 4.567071 2.190440 16 C 1.553765 2.217048 3.492180 2.482696 1.550696 17 H 2.200609 2.514445 4.357524 2.798280 2.200352 18 C 2.543817 3.365673 2.482681 3.492286 2.535099 19 H 3.513840 4.264306 2.798321 4.357643 3.504527 20 C 2.843683 3.345731 3.750833 4.144473 2.861104 21 H 3.841323 4.209891 4.548914 5.172238 3.854838 22 C 2.448754 2.808935 4.144452 3.750827 2.472570 23 H 3.268099 3.358800 5.172229 4.548874 3.289260 11 12 13 14 15 11 H 0.000000 12 H 1.769633 0.000000 13 C 2.190437 2.196365 0.000000 14 H 2.922684 2.333645 1.104778 0.000000 15 H 2.318488 2.922702 1.103603 1.769636 0.000000 16 C 2.183259 2.180669 2.535110 3.291498 3.287194 17 H 2.513231 2.525026 3.504533 4.197629 4.181805 18 C 3.287208 3.291466 1.550695 2.180665 2.183262 19 H 4.181827 4.197600 2.200354 2.525014 2.513250 20 C 3.277568 3.865600 2.472566 3.436717 2.762381 21 H 4.128398 4.890230 3.289254 4.219944 3.313104 22 C 2.762402 3.436721 2.861097 3.865606 3.277525 23 H 3.313124 4.219957 3.854824 4.890230 4.128340 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 2.604742 3.711633 0.000000 19 H 3.711633 4.818315 1.107137 0.000000 20 C 2.408165 3.364013 1.517762 2.202318 0.000000 21 H 3.446353 4.330942 2.249805 2.479741 1.078176 22 C 1.517762 2.202322 2.408170 3.364014 1.342041 23 H 2.249806 2.479750 3.446357 4.330942 2.161975 21 22 23 21 H 0.000000 22 C 2.161974 0.000000 23 H 2.616666 1.078175 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): 1.9947562 1.1846834 1.0819972 ********************************************************************** 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 C 3.770571 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867719 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897366 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862248 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486866 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486856 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859148 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256642 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859142 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866134 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.122142 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 4.122139 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860112 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172512 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853453 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.172513 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853453 Mulliken charges: 1 1 C 0.229429 2 H 0.132281 3 H 0.111519 4 C 0.102638 5 H 0.137746 6 C 0.102634 7 H 0.137752 8 O -0.486866 9 O -0.486856 10 C -0.256643 11 H 0.133867 12 H 0.140852 13 C -0.256642 14 H 0.140858 15 H 0.133866 16 C -0.122142 17 H 0.139889 18 C -0.122139 19 H 0.139888 20 C -0.172512 21 H 0.146547 22 C -0.172513 23 H 0.146547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473230 4 C 0.240384 6 C 0.240386 8 O -0.486866 9 O -0.486856 10 C 0.018075 13 C 0.018082 16 C 0.017747 18 C 0.017749 20 C -0.025966 22 C -0.025966 APT charges: 1 1 C 0.229429 2 H 0.132281 3 H 0.111519 4 C 0.102638 5 H 0.137746 6 C 0.102634 7 H 0.137752 8 O -0.486866 9 O -0.486856 10 C -0.256643 11 H 0.133867 12 H 0.140852 13 C -0.256642 14 H 0.140858 15 H 0.133866 16 C -0.122142 17 H 0.139889 18 C -0.122139 19 H 0.139888 20 C -0.172512 21 H 0.146547 22 C -0.172513 23 H 0.146547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473230 4 C 0.240384 6 C 0.240386 8 O -0.486866 9 O -0.486856 10 C 0.018075 13 C 0.018082 16 C 0.017747 18 C 0.017749 20 C -0.025966 22 C -0.025966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6063 Y= -0.0001 Z= 0.3937 Tot= 1.6538 N-N= 3.891612363807D+02 E-N=-7.018793058387D+02 KE=-3.769773470219D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.010 0.002 61.841 7.605 -0.012 38.633 This type of calculation cannot be archived. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:19:45 2017.