Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10064. 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 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-I RC-pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(maxpoints=100,calcall,lqa,recorrect=never,recalc=-5) pm6 --------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,45=2,71=-5,131=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=2,140=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=1/2; 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=3,45=2,71=-5,131=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,45=2,71=-5,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70776 0.75342 0. C -0.70782 2.16137 0.00007 H -1.16951 0.20794 0.81771 H -1.16962 2.70673 0.81784 C 0.77294 0.68628 -2.02678 H 0.71039 0.30062 -3.06114 H 1.74652 0.32068 -1.63505 C 0.77288 2.22884 -2.0267 H 1.74642 2.59448 -1.6349 H 0.71033 2.61461 -3.06102 C -3.71204 1.45747 -1.12434 C -1.93059 0.75783 -2.40836 C -1.93059 2.15718 -2.40833 H -3.5456 1.45743 -0.03917 H -1.6033 2.87186 -3.13905 H -4.75763 1.45748 -1.45674 C -0.31762 2.81416 -1.16146 H -0.47205 3.88754 -1.2635 C -0.31749 0.10078 -1.16159 H -0.47184 -0.9726 -1.26375 O -3.05732 2.62173 -1.69638 O -3.05732 0.29323 -1.69645 H -1.60326 0.04315 -3.13907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Update at all predictor steps = Analytic every 5 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 -0.707763 0.753425 0.000000 2 6 0 -0.707825 2.161371 0.000066 3 1 0 -1.169515 0.207940 0.817715 4 1 0 -1.169624 2.706733 0.817836 5 6 0 0.772942 0.686283 -2.026781 6 1 0 0.710393 0.300619 -3.061142 7 1 0 1.746519 0.320685 -1.635054 8 6 0 0.772883 2.228844 -2.026696 9 1 0 1.746417 2.594481 -1.634903 10 1 0 0.710331 2.614612 -3.061018 11 6 0 -3.712039 1.457470 -1.124341 12 6 0 -1.930586 0.757826 -2.408365 13 6 0 -1.930586 2.157175 -2.408332 14 1 0 -3.545603 1.457434 -0.039174 15 1 0 -1.603298 2.871863 -3.139047 16 1 0 -4.757625 1.457483 -1.456745 17 6 0 -0.317617 2.814162 -1.161464 18 1 0 -0.472053 3.887543 -1.263501 19 6 0 -0.317488 0.100779 -1.161594 20 1 0 -0.471837 -0.972600 -1.263753 21 8 0 -3.057321 2.621733 -1.696382 22 8 0 -3.057325 0.293233 -1.696449 23 1 0 -1.603259 0.043147 -3.139065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 H 1.086014 2.167395 0.000000 4 H 2.167391 1.086013 2.498793 0.000000 5 C 2.510943 2.911471 3.477514 3.993448 0.000000 6 H 3.403937 3.852886 4.311401 4.936630 1.105691 7 H 2.980632 3.476427 3.812091 4.495974 1.111289 8 C 2.911472 2.510939 3.993449 3.477510 1.542561 9 H 3.476405 2.980606 4.495951 3.812063 2.177715 10 H 3.852900 3.403943 4.936645 4.311406 2.189069 11 C 3.284129 3.284063 3.434725 3.434615 4.639416 12 C 2.701025 3.043949 3.359940 3.845214 2.731262 13 C 3.043990 2.701026 3.845273 3.359945 3.101318 14 H 2.924125 2.924048 2.818030 2.817888 4.816128 15 H 3.891450 3.340764 4.789637 3.984001 3.414736 16 H 4.361100 4.361037 4.428212 4.428103 5.613098 17 C 2.397467 1.388363 3.381608 2.157565 2.542825 18 H 3.387431 2.152175 4.284552 2.492565 3.518618 19 C 1.388366 2.397469 2.157567 3.381608 1.510100 20 H 2.152184 3.387434 2.492577 4.284555 2.209882 21 O 3.448001 2.934281 3.963697 3.145142 4.304190 22 O 2.934307 3.447935 3.145174 3.963587 3.864525 23 H 3.340680 3.891378 3.983893 4.789551 2.701321 6 7 8 9 10 6 H 0.000000 7 H 1.762863 0.000000 8 C 2.189071 2.177711 0.000000 9 H 2.892975 2.273796 1.111289 0.000000 10 H 2.313993 2.892951 1.105691 1.762863 0.000000 11 C 4.964616 5.599015 4.639373 5.598947 4.964579 12 C 2.758610 3.782883 3.101339 4.182331 3.293638 13 C 3.293590 4.182315 2.731213 3.782827 2.758567 14 H 5.346403 5.643190 4.816081 5.643111 5.346361 15 H 3.459846 4.471218 2.701302 3.682389 2.329194 16 H 5.814779 6.605149 5.613053 6.605079 5.814739 17 C 3.314133 3.271448 1.510104 2.129000 2.169055 18 H 4.182788 4.216941 2.209890 2.594525 2.499890 19 C 2.169046 2.129002 2.542827 3.271433 3.314149 20 H 2.499873 2.594524 3.518616 4.216927 4.182796 21 O 4.630962 5.326863 3.864444 4.804209 4.007179 22 O 4.007261 4.804315 4.304200 5.326862 4.630991 23 H 2.329239 3.682404 3.414775 4.471257 3.459946 11 12 13 14 15 11 C 0.000000 12 C 2.304733 0.000000 13 C 2.304733 1.399349 0.000000 14 H 1.097857 2.951406 2.951411 0.000000 15 H 3.241347 2.260568 1.073239 3.922037 0.000000 16 H 1.097152 3.063862 3.063860 1.865075 3.844528 17 C 3.655693 2.895677 2.141956 3.676974 2.359479 18 H 4.052422 3.637741 2.536164 4.105011 2.414331 19 C 3.655814 2.142017 2.895722 3.677101 3.639030 20 H 4.052602 2.536229 3.637789 4.105204 4.424572 21 O 1.453064 2.291419 1.411459 2.083351 2.063499 22 O 1.453068 1.411457 2.291418 2.083349 3.293116 23 H 3.241354 1.073234 2.260582 3.922019 2.828716 16 17 18 19 20 16 H 0.000000 17 C 4.652036 0.000000 18 H 4.930381 1.089224 0.000000 19 C 4.652159 2.713383 3.791287 0.000000 20 H 4.930571 3.791281 4.860143 1.089222 0.000000 21 O 2.074594 2.798061 2.910888 3.761369 4.448722 22 O 2.074598 3.761288 4.448610 2.798181 2.911066 23 H 3.844551 3.638998 4.424562 2.359433 2.414261 21 22 23 21 O 0.000000 22 O 2.328500 0.000000 23 H 3.293135 2.063490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533388 1.0814499 0.9943070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1425274735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615377650269E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174483 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856689 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857822 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.264558 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870736 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.786551 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993855 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993860 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873673 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.825333 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871900 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.096644 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.096670 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867940 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425883 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425876 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825332 Mulliken charges: 1 1 C -0.174455 2 C -0.174483 3 H 0.143311 4 H 0.143312 5 C -0.264553 6 H 0.129263 7 H 0.142178 8 C -0.264558 9 H 0.142178 10 H 0.129264 11 C 0.213449 12 C 0.006145 13 C 0.006140 14 H 0.126327 15 H 0.174667 16 H 0.128100 17 C -0.096644 18 H 0.132060 19 C -0.096670 20 H 0.132060 21 O -0.425883 22 O -0.425876 23 H 0.174668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031145 2 C -0.031170 5 C 0.006889 8 C 0.006884 11 C 0.467876 12 C 0.180813 13 C 0.180807 17 C 0.035416 19 C 0.035389 21 O -0.425883 22 O -0.425876 APT charges: 1 1 C -0.220523 2 C -0.220572 3 H 0.156505 4 H 0.156508 5 C -0.275289 6 H 0.120272 7 H 0.137796 8 C -0.275291 9 H 0.137795 10 H 0.120272 11 C 0.387596 12 C 0.147634 13 C 0.147561 14 H 0.060211 15 H 0.159949 16 H 0.104259 17 C -0.033784 18 H 0.123986 19 C -0.033822 20 H 0.123982 21 O -0.592448 22 O -0.592480 23 H 0.159937 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064017 2 C -0.064064 5 C -0.017221 8 C -0.017224 11 C 0.552066 12 C 0.307571 13 C 0.307510 17 C 0.090202 19 C 0.090160 21 O -0.592448 22 O -0.592480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1534 Y= 0.0000 Z= -0.8203 Tot= 1.4154 N-N= 3.821425274735D+02 E-N=-6.880776394810D+02 KE=-3.752891901574D+01 Exact polarizability: 83.334 -0.001 86.559 2.901 0.001 76.886 Approx polarizability: 57.133 -0.001 83.074 0.865 0.001 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000676 0.000009927 -0.000006288 2 6 -0.000001359 -0.000013944 0.000000004 3 1 0.000001244 0.000000300 0.000000132 4 1 0.000001151 0.000000270 0.000000460 5 6 0.000001562 -0.000001264 0.000001673 6 1 -0.000000260 0.000000506 -0.000000241 7 1 0.000000201 -0.000000358 -0.000000411 8 6 0.000001075 0.000001562 0.000002788 9 1 0.000000639 -0.000000070 -0.000000553 10 1 -0.000000527 -0.000000085 0.000000185 11 6 0.000001080 -0.000000935 -0.000002329 12 6 0.000006457 -0.000023795 0.000005965 13 6 0.000008639 0.000022542 0.000008323 14 1 -0.000000475 0.000000329 0.000000234 15 1 -0.000000161 0.000000868 -0.000000166 16 1 0.000000206 -0.000000284 -0.000000337 17 6 -0.000009696 -0.000006079 -0.000011285 18 1 0.000002412 0.000000071 0.000002013 19 6 -0.000012948 0.000010077 -0.000003200 20 1 0.000002015 -0.000000239 0.000002877 21 8 -0.000002001 0.000000905 0.000000671 22 8 0.000000775 0.000000320 0.000002300 23 1 -0.000000706 -0.000000624 -0.000002817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023795 RMS 0.000005701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639561 -0.709684 1.445281 2 6 0 0.639498 0.709514 1.445348 3 1 0 0.165759 -1.246986 2.261748 4 1 0 0.165650 1.246691 2.261869 5 6 0 2.118161 -0.771089 -0.578401 6 1 0 2.052501 -1.157268 -1.612070 7 1 0 3.094028 -1.135941 -0.189837 8 6 0 2.118101 0.771250 -0.578317 9 1 0 3.093926 1.136141 -0.189686 10 1 0 2.052438 1.157534 -1.611946 11 6 0 -2.366954 -0.000013 0.324504 12 6 0 -0.597377 -0.692623 -0.971445 13 6 0 -0.597378 0.692659 -0.971414 14 1 0 -2.199828 -0.000049 1.409542 15 1 0 -0.242701 1.421168 -1.674892 16 1 0 -3.412527 0.000000 -0.007744 17 6 0 1.040726 1.360603 0.299638 18 1 0 0.875415 2.431125 0.184917 19 6 0 1.040855 -1.360628 0.299507 20 1 0 0.875633 -2.431150 0.184665 21 8 0 -1.711450 1.164660 -0.247324 22 8 0 -1.711454 -1.164660 -0.247391 23 1 0 -0.242662 -1.421123 -1.674908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419198 0.000000 3 H 1.086186 2.172286 0.000000 4 H 2.172282 1.086185 2.493676 0.000000 5 C 2.507054 2.911046 3.479195 3.993854 0.000000 6 H 3.397665 3.850878 4.309793 4.934231 1.105404 7 H 2.979886 3.479117 3.820650 4.501466 1.111942 8 C 2.911047 2.507050 3.993856 3.479191 1.542339 9 H 3.479094 2.979860 4.501443 3.820622 2.177325 10 H 3.850892 3.397671 4.934246 4.309799 2.189092 11 C 3.286169 3.286103 3.423812 3.423702 4.639617 12 C 2.714936 3.055608 3.367972 3.846748 2.744957 13 C 3.055650 2.714938 3.846809 3.367979 3.109850 14 H 2.926942 2.926864 2.806619 2.806476 4.815750 15 H 3.879999 3.319733 4.773156 3.961727 3.403227 16 H 4.362837 4.362773 4.416978 4.416869 5.613264 17 C 2.399900 1.377517 3.378603 2.151531 2.544785 18 H 3.392466 2.146693 4.283146 2.494070 3.518700 19 C 1.377521 2.399902 2.151534 3.378604 1.509592 20 H 2.146701 3.392469 2.494081 4.283149 2.209513 21 O 3.450410 2.932449 3.954162 3.134691 4.303796 22 O 2.932476 3.450343 3.134723 3.954051 3.863990 23 H 3.319645 3.879925 3.961615 4.773066 2.682975 6 7 8 9 10 6 H 0.000000 7 H 1.762947 0.000000 8 C 2.189094 2.177321 0.000000 9 H 2.892658 2.272082 1.111942 0.000000 10 H 2.314802 2.892634 1.105403 1.762946 0.000000 11 C 4.961969 5.601536 4.639574 5.601468 4.961933 12 C 2.765529 3.799199 3.109871 4.193000 3.294669 13 C 3.294621 4.192984 2.744909 3.799145 2.765486 14 H 5.343370 5.645634 4.815703 5.645555 5.343328 15 H 3.452569 4.458470 2.682957 3.663354 2.311088 16 H 5.812027 6.607479 5.613218 6.607409 5.811986 17 C 3.319336 3.269307 1.509595 2.122605 2.172315 18 H 4.182256 4.217422 2.209520 2.595978 2.497226 19 C 2.172305 2.122608 2.544786 3.269292 3.319351 20 H 2.497208 2.595977 3.518697 4.217407 4.182264 21 O 4.628306 5.328104 3.863909 4.805807 4.003636 22 O 4.003719 4.805913 4.303807 5.328104 4.628334 23 H 2.311134 3.663368 3.403265 4.458509 3.452668 11 12 13 14 15 11 C 0.000000 12 C 2.300129 0.000000 13 C 2.300129 1.385282 0.000000 14 H 1.097833 2.952390 2.952396 0.000000 15 H 3.244963 2.255824 1.073034 3.919685 0.000000 16 H 1.097092 3.055080 3.055077 1.865298 3.853166 17 C 3.669356 2.918008 2.178326 3.685709 2.355763 18 H 4.054981 3.641991 2.555091 4.106998 2.393551 19 C 3.669477 2.178384 2.918053 3.685835 3.644744 20 H 4.055163 2.555157 3.642041 4.107193 4.421422 21 O 1.453663 2.283640 1.410053 2.083330 2.064211 22 O 1.453666 1.410050 2.283639 2.083328 3.298712 23 H 3.244968 1.073030 2.255837 3.919666 2.842291 16 17 18 19 20 16 H 0.000000 17 C 4.666603 0.000000 18 H 4.932944 1.089269 0.000000 19 C 4.666725 2.721231 3.797091 0.000000 20 H 4.933135 3.797086 4.862275 1.089267 0.000000 21 O 2.075450 2.812834 2.912497 3.775088 4.450782 22 O 2.075454 3.775008 4.450669 2.812953 2.912678 23 H 3.853189 3.644710 4.421410 2.355714 2.393481 21 22 23 21 O 0.000000 22 O 2.329320 0.000000 23 H 3.298728 2.064202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491028 1.0784035 0.9917649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9778336670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 2.543250 -2.754244 2.737539 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710544643977E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547951 -0.002538231 -0.000946732 2 6 0.000545645 0.002534179 -0.000939979 3 1 -0.000526660 0.000159759 -0.000255922 4 1 -0.000526764 -0.000159240 -0.000255592 5 6 -0.000329583 0.000036058 0.000158534 6 1 -0.000264084 -0.000025633 0.000064136 7 1 0.000121272 0.000067189 -0.000233371 8 6 -0.000330208 -0.000035807 0.000159673 9 1 0.000121719 -0.000067578 -0.000233530 10 1 -0.000264380 0.000026029 0.000064565 11 6 -0.000644214 -0.000000957 0.000355448 12 6 -0.007918125 0.002515866 -0.007688850 13 6 -0.007916587 -0.002517050 -0.007687631 14 1 -0.000016184 0.000000340 0.000020211 15 1 0.000600280 0.000105530 0.000967541 16 1 -0.000044637 -0.000000273 0.000032009 17 6 0.008151061 0.003125270 0.007022944 18 1 0.000202825 0.000070498 0.000085805 19 6 0.008147603 -0.003121189 0.007029947 20 1 0.000202507 -0.000070696 0.000086694 21 8 -0.000230668 0.000324805 0.000613642 22 8 -0.000228481 -0.000323622 0.000615456 23 1 0.000599712 -0.000105247 0.000965002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008151061 RMS 0.002766796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 0.25793 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640704 -0.714566 1.442964 2 6 0 0.640641 0.714395 1.443034 3 1 0 0.155070 -1.244469 2.257478 4 1 0 0.154961 1.244176 2.257600 5 6 0 2.117650 -0.771020 -0.578224 6 1 0 2.047717 -1.157614 -1.611228 7 1 0 3.096428 -1.134790 -0.194212 8 6 0 2.117591 0.771180 -0.578139 9 1 0 3.096330 1.134986 -0.194063 10 1 0 2.047652 1.157882 -1.611102 11 6 0 -2.367925 -0.000013 0.325033 12 6 0 -0.610415 -0.686956 -0.983551 13 6 0 -0.610415 0.686991 -0.983518 14 1 0 -2.200104 -0.000046 1.409935 15 1 0 -0.229307 1.427397 -1.659856 16 1 0 -3.413480 -0.000003 -0.007099 17 6 0 1.053720 1.365168 0.311868 18 1 0 0.878984 2.432939 0.186342 19 6 0 1.053847 -1.365192 0.311739 20 1 0 0.879200 -2.432963 0.186098 21 8 0 -1.711734 1.165086 -0.246591 22 8 0 -1.711737 -1.165085 -0.246657 23 1 0 -0.229277 -1.427344 -1.659889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428960 0.000000 3 H 1.086311 2.176292 0.000000 4 H 2.176292 1.086311 2.488645 0.000000 5 C 2.503948 2.910927 3.480960 3.994379 0.000000 6 H 3.391764 3.848739 4.307731 4.931425 1.105189 7 H 2.981193 3.482951 3.830719 4.508114 1.112565 8 C 2.910926 2.503946 3.994378 3.480957 1.542199 9 H 3.482929 2.981173 4.508089 3.830695 2.176752 10 H 3.848751 3.391771 4.931438 4.307735 2.189155 11 C 3.288192 3.288126 3.412993 3.412884 4.640120 12 C 2.730208 3.068752 3.376546 3.849693 2.759293 13 C 3.068791 2.730210 3.849749 3.376552 3.119679 14 H 2.929474 2.929394 2.795311 2.795166 4.815618 15 H 3.869421 3.300471 4.757323 3.940520 3.392812 16 H 4.364595 4.364532 4.405855 4.405748 5.613738 17 C 2.403176 1.368823 3.376860 2.146691 2.547059 18 H 3.397449 2.142306 4.282171 2.495491 3.519120 19 C 1.368821 2.403175 2.146690 3.376859 1.508891 20 H 2.142307 3.397448 2.495495 4.282171 2.209073 21 O 3.452775 2.931147 3.944779 3.124385 4.303797 22 O 2.931171 3.452706 3.124414 3.944668 3.863862 23 H 3.300396 3.869358 3.940423 4.757245 2.666239 6 7 8 9 10 6 H 0.000000 7 H 1.763023 0.000000 8 C 2.189155 2.176751 0.000000 9 H 2.892051 2.269776 1.112565 0.000000 10 H 2.315497 2.892033 1.105189 1.763022 0.000000 11 C 4.958532 5.605042 4.640077 5.604977 4.958494 12 C 2.771491 3.816320 3.119701 4.205083 3.295842 13 C 3.295793 4.205066 2.759245 3.816267 2.771448 14 H 5.339604 5.649264 4.815570 5.649187 5.339560 15 H 3.445212 4.446732 2.666207 3.646082 2.293373 16 H 5.808438 6.610723 5.613693 6.610656 5.808398 17 C 3.324268 3.267807 1.508892 2.116885 2.174553 18 H 4.182017 4.217886 2.209077 2.597308 2.494466 19 C 2.174550 2.116887 2.547061 3.267792 3.324285 20 H 2.494459 2.597304 3.519119 4.217872 4.182030 21 O 4.625002 5.330159 3.863783 4.808445 3.999366 22 O 3.999450 4.808547 4.303807 5.330159 4.625029 23 H 2.293430 3.646109 3.392857 4.446779 3.445313 11 12 13 14 15 11 C 0.000000 12 C 2.296328 0.000000 13 C 2.296328 1.373947 0.000000 14 H 1.097806 2.954274 2.954276 0.000000 15 H 3.248226 2.252359 1.072790 3.917302 0.000000 16 H 1.097040 3.046725 3.046724 1.865548 3.861092 17 C 3.683959 2.942562 2.215242 3.695528 2.353238 18 H 4.059669 3.649754 2.575892 4.110641 2.376525 19 C 3.684076 2.215299 2.942604 3.695654 3.651333 20 H 4.059848 2.575960 3.649803 4.110836 4.420262 21 O 1.454234 2.277295 1.408737 2.083295 2.064877 22 O 1.454236 1.408733 2.277292 2.083294 3.303891 23 H 3.248231 1.072788 2.252367 3.917290 2.854741 16 17 18 19 20 16 H 0.000000 17 C 4.682020 0.000000 18 H 4.937800 1.089230 0.000000 19 C 4.682137 2.730361 3.804221 0.000000 20 H 4.937987 3.804218 4.865901 1.089229 0.000000 21 O 2.076229 2.828365 2.916625 3.789787 4.454898 22 O 2.076230 3.789708 4.454784 2.828481 2.916804 23 H 3.861109 3.651306 4.420248 2.353208 2.376480 21 22 23 21 O 0.000000 22 O 2.330171 0.000000 23 H 3.303904 2.064871 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436901 1.0749024 0.9888682 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7578873695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000074 0.000000 0.000204 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) = -0.940682049026E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590848 -0.002846725 -0.000619357 2 6 0.000590894 0.002847033 -0.000618999 3 1 -0.000795778 0.000245924 -0.000392382 4 1 -0.000795727 -0.000245925 -0.000392351 5 6 -0.000204318 -0.000005256 0.000479325 6 1 -0.000494164 -0.000032654 0.000121051 7 1 0.000262720 0.000135693 -0.000480052 8 6 -0.000203772 0.000005010 0.000479720 9 1 0.000262885 -0.000135826 -0.000480111 10 1 -0.000494150 0.000032718 0.000121124 11 6 -0.001134261 -0.000000407 0.000636820 12 6 -0.012462292 0.002397801 -0.012523574 13 6 -0.012461997 -0.002397706 -0.012522777 14 1 -0.000036362 0.000000110 0.000032823 15 1 0.000716071 0.000050869 0.001388763 16 1 -0.000080464 -0.000000149 0.000055889 17 6 0.013191653 0.005382604 0.010363518 18 1 0.000516816 0.000195733 0.000271961 19 6 0.013190890 -0.005382112 0.010362333 20 1 0.000516793 -0.000195774 0.000272240 21 8 -0.000696616 0.000523737 0.001027346 22 8 -0.000695276 -0.000523896 0.001029162 23 1 0.000715608 -0.000050802 0.001387527 ------------------------------------------------------------------- Cartesian Forces: Max 0.013191653 RMS 0.004321425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.51567 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641519 -0.718213 1.441706 2 6 0 0.641456 0.718043 1.441776 3 1 0 0.144325 -1.241971 2.253261 4 1 0 0.144217 1.241677 2.253383 5 6 0 2.117530 -0.771018 -0.577765 6 1 0 2.041493 -1.157858 -1.610138 7 1 0 3.100128 -1.133214 -0.200482 8 6 0 2.117471 0.771178 -0.577680 9 1 0 3.100031 1.133410 -0.200333 10 1 0 2.041429 1.158126 -1.610012 11 6 0 -2.369068 -0.000014 0.325669 12 6 0 -0.623713 -0.683161 -0.996375 13 6 0 -0.623713 0.683196 -0.996342 14 1 0 -2.200545 -0.000045 1.410417 15 1 0 -0.218373 1.432707 -1.646484 16 1 0 -3.414629 -0.000004 -0.006337 17 6 0 1.067413 1.370434 0.323405 18 1 0 0.885749 2.435847 0.189981 19 6 0 1.067540 -1.370458 0.323274 20 1 0 0.885965 -2.435871 0.189739 21 8 0 -1.712353 1.165528 -0.245783 22 8 0 -1.712354 -1.165528 -0.245848 23 1 0 -0.218349 -1.432651 -1.646526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436256 0.000000 3 H 1.086345 2.178830 0.000000 4 H 2.178830 1.086345 2.483649 0.000000 5 C 2.501931 2.911124 3.482821 3.995035 0.000000 6 H 3.386290 3.846204 4.304901 4.927902 1.105088 7 H 2.985593 3.488443 3.843104 4.516522 1.113116 8 C 2.911123 2.501929 3.995034 3.482817 1.542195 9 H 3.488421 2.985573 4.516498 3.843082 2.175916 10 H 3.846216 3.386297 4.927915 4.304905 2.189274 11 C 3.290134 3.290068 3.402236 3.402128 4.641142 12 C 2.747049 3.083603 3.385599 3.854302 2.774413 13 C 3.083640 2.747050 3.854357 3.385606 3.131191 14 H 2.931565 2.931484 2.784095 2.783950 4.815915 15 H 3.860413 3.284418 4.742727 3.921342 3.384525 16 H 4.366347 4.366285 4.394817 4.394711 5.614782 17 C 2.407163 1.363015 3.376551 2.143288 2.549641 18 H 3.402140 2.139514 4.281726 2.496705 3.520042 19 C 1.363013 2.407162 2.143287 3.376551 1.507873 20 H 2.139514 3.402139 2.496707 4.281726 2.208518 21 O 3.454970 2.930617 3.935547 3.114238 4.304466 22 O 2.930639 3.454900 3.114265 3.935435 3.864431 23 H 3.284352 3.860357 3.921253 4.742654 2.652610 6 7 8 9 10 6 H 0.000000 7 H 1.763079 0.000000 8 C 2.189274 2.175914 0.000000 9 H 2.891014 2.266624 1.113117 0.000000 10 H 2.315984 2.890996 1.105088 1.763078 0.000000 11 C 4.953887 5.610088 4.641100 5.610024 4.953850 12 C 2.775854 3.834448 3.131213 4.218991 3.296949 13 C 3.296900 4.218973 2.774366 3.834396 2.775812 14 H 5.334714 5.654751 4.815867 5.654675 5.334669 15 H 3.437928 4.437041 2.652571 3.632182 2.276716 16 H 5.803626 6.615430 5.614738 6.615365 5.803586 17 C 3.328615 3.267207 1.507874 2.112349 2.175289 18 H 4.182210 4.218309 2.208521 2.598410 2.491614 19 C 2.175285 2.112350 2.549642 3.267192 3.328632 20 H 2.491610 2.598404 3.520043 4.218295 4.182226 21 O 4.620708 5.333502 3.864352 4.812706 3.994002 22 O 3.994086 4.812805 4.304475 5.333502 4.620736 23 H 2.276779 3.632216 3.384575 4.437093 3.438031 11 12 13 14 15 11 C 0.000000 12 C 2.293634 0.000000 13 C 2.293633 1.366357 0.000000 14 H 1.097760 2.957312 2.957313 0.000000 15 H 3.250779 2.250298 1.071799 3.914898 0.000000 16 H 1.097008 3.039094 3.039092 1.865795 3.867660 17 C 3.699667 2.969677 2.252540 3.706664 2.353208 18 H 4.067636 3.662530 2.599543 4.116824 2.366005 19 C 3.699783 2.252596 2.969716 3.706790 3.659406 20 H 4.067815 2.599613 3.662580 4.117019 4.422350 21 O 1.454758 2.272923 1.407522 2.083241 2.065265 22 O 1.454760 1.407519 2.272919 2.083241 3.308261 23 H 3.250783 1.071798 2.250304 3.914889 2.865358 16 17 18 19 20 16 H 0.000000 17 C 4.698461 0.000000 18 H 4.946227 1.088994 0.000000 19 C 4.698576 2.740892 3.812974 0.000000 20 H 4.946413 3.812971 4.871717 1.088993 0.000000 21 O 2.076908 2.844831 2.924676 3.805634 4.462176 22 O 2.076908 3.805557 4.462061 2.844944 2.924854 23 H 3.867674 3.659385 4.422337 2.353187 2.365973 21 22 23 21 O 0.000000 22 O 2.331056 0.000000 23 H 3.308272 2.065262 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9369244 1.0708002 0.9855271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4667329856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000083 0.000000 0.000185 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) = -0.124148180919E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623646 -0.002709582 -0.000491332 2 6 0.000623572 0.002709814 -0.000490686 3 1 -0.000877867 0.000246455 -0.000413737 4 1 -0.000877822 -0.000246487 -0.000413760 5 6 0.000222077 -0.000078271 0.000780819 6 1 -0.000646578 -0.000012674 0.000149044 7 1 0.000378985 0.000176976 -0.000686940 8 6 0.000222663 0.000077936 0.000781216 9 1 0.000379104 -0.000177000 -0.000686954 10 1 -0.000646536 0.000012650 0.000149077 11 6 -0.001413580 -0.000000326 0.000783063 12 6 -0.014611649 0.002303750 -0.014763928 13 6 -0.014611888 -0.002303448 -0.014763672 14 1 -0.000053989 0.000000053 0.000041282 15 1 0.000620220 0.000126580 0.001228089 16 1 -0.000108646 -0.000000085 0.000074471 17 6 0.015478400 0.006196599 0.012041043 18 1 0.000833023 0.000349707 0.000489084 19 6 0.015477334 -0.006195977 0.012039511 20 1 0.000833055 -0.000349721 0.000489155 21 8 -0.001232150 0.000622962 0.001217996 22 8 -0.001231193 -0.000623471 0.001219686 23 1 0.000619819 -0.000126438 0.001227472 ------------------------------------------------------------------- Cartesian Forces: Max 0.015478400 RMS 0.005045031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.77342 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642188 -0.721058 1.440962 2 6 0 0.642124 0.720888 1.441033 3 1 0 0.134493 -1.239702 2.249385 4 1 0 0.134385 1.239408 2.249507 5 6 0 2.117844 -0.771075 -0.577049 6 1 0 2.034367 -1.157886 -1.608846 7 1 0 3.104767 -1.131499 -0.208116 8 6 0 2.117786 0.771234 -0.576963 9 1 0 3.104671 1.131695 -0.207967 10 1 0 2.034304 1.158154 -1.608719 11 6 0 -2.370342 -0.000014 0.326366 12 6 0 -0.637127 -0.680361 -1.009604 13 6 0 -0.637127 0.680396 -1.009570 14 1 0 -2.201126 -0.000044 1.410939 15 1 0 -0.210817 1.436936 -1.636154 16 1 0 -3.415942 -0.000005 -0.005467 17 6 0 1.081395 1.375851 0.334667 18 1 0 0.895299 2.439584 0.195702 19 6 0 1.081520 -1.375874 0.334535 20 1 0 0.895516 -2.439608 0.195461 21 8 0 -1.713279 1.165969 -0.244962 22 8 0 -1.713281 -1.165969 -0.245025 23 1 0 -0.210796 -1.436877 -1.636200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441946 0.000000 3 H 1.086413 2.180604 0.000000 4 H 2.180604 1.086412 2.479109 0.000000 5 C 2.500486 2.911419 3.484541 3.995694 0.000000 6 H 3.380874 3.843162 4.301414 4.923803 1.105078 7 H 2.992026 3.495088 3.856624 4.525956 1.113568 8 C 2.911417 2.500484 3.995693 3.484537 1.542309 9 H 3.495066 2.992007 4.525932 3.856602 2.174990 10 H 3.843173 3.380881 4.923816 4.301419 2.189348 11 C 3.292046 3.291980 3.392496 3.392388 4.642684 12 C 2.764702 3.099290 3.395478 3.860382 2.790197 13 C 3.099327 2.764702 3.860436 3.395484 3.143837 14 H 2.933462 2.933380 2.773961 2.773815 4.816647 15 H 3.853985 3.272509 4.730861 3.905963 3.379301 16 H 4.368122 4.368059 4.384836 4.384731 5.616408 17 C 2.411186 1.358669 3.376964 2.140574 2.552399 18 H 3.406523 2.137490 4.281773 2.497504 3.521376 19 C 1.358668 2.411186 2.140573 3.376963 1.506896 20 H 2.137490 3.406522 2.497506 4.281773 2.207909 21 O 3.457085 2.930631 3.927249 3.105098 4.305802 22 O 2.930653 3.457014 3.105122 3.927136 3.865708 23 H 3.272447 3.853932 3.905878 4.730790 2.643419 6 7 8 9 10 6 H 0.000000 7 H 1.763093 0.000000 8 C 2.189348 2.174989 0.000000 9 H 2.889670 2.263194 1.113568 0.000000 10 H 2.316040 2.889653 1.105078 1.763092 0.000000 11 C 4.948452 5.616293 4.642642 5.616231 4.948415 12 C 2.779208 3.853268 3.143859 4.234055 3.297820 13 C 3.297771 4.234036 2.790152 3.853219 2.779168 14 H 5.329081 5.661628 4.816599 5.661553 5.329036 15 H 3.431427 4.430491 2.643375 3.622893 2.262529 16 H 5.798049 6.621252 5.616365 6.621189 5.798010 17 C 3.332449 3.267331 1.506896 2.108960 2.175357 18 H 4.182781 4.218702 2.207912 2.599009 2.489042 19 C 2.175354 2.108961 2.552401 3.267315 3.332466 20 H 2.489039 2.599002 3.521376 4.218688 4.182797 21 O 4.615770 5.337910 3.865630 4.818214 3.988016 22 O 3.988099 4.818312 4.305811 5.337911 4.615799 23 H 2.262596 3.622932 3.379354 4.430546 3.431533 11 12 13 14 15 11 C 0.000000 12 C 2.291664 0.000000 13 C 2.291663 1.360757 0.000000 14 H 1.097694 2.961073 2.961074 0.000000 15 H 3.252670 2.248833 1.070841 3.912930 0.000000 16 H 1.096992 3.031994 3.031993 1.866007 3.872566 17 C 3.715853 2.998064 2.289967 3.718386 2.357473 18 H 4.078373 3.679014 2.625976 4.125098 2.363153 19 C 3.715967 2.290021 2.998102 3.718511 3.669557 20 H 4.078552 2.626047 3.679065 4.125294 4.427909 21 O 1.455220 2.269739 1.406595 2.083168 2.065486 22 O 1.455221 1.406593 2.269736 2.083168 3.311760 23 H 3.252673 1.070840 2.248838 3.912922 2.873813 16 17 18 19 20 16 H 0.000000 17 C 4.715369 0.000000 18 H 4.957707 1.088793 0.000000 19 C 4.715483 2.751725 3.822522 0.000000 20 H 4.957892 3.822520 4.879192 1.088792 0.000000 21 O 2.077478 2.861857 2.936147 3.822001 4.472133 22 O 2.077478 3.821924 4.472017 2.861968 2.936324 23 H 3.872577 3.669539 4.427896 2.357457 2.363129 21 22 23 21 O 0.000000 22 O 2.331938 0.000000 23 H 3.311769 2.065483 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294940 1.0662297 0.9818893 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1254763695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000088 0.000000 0.000149 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157158918763E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590481 -0.002235900 -0.000218247 2 6 0.000590521 0.002236131 -0.000217768 3 1 -0.000873216 0.000232337 -0.000397242 4 1 -0.000873196 -0.000232374 -0.000397248 5 6 0.000722896 -0.000140925 0.001054458 6 1 -0.000761622 0.000010066 0.000182969 7 1 0.000463107 0.000192537 -0.000846129 8 6 0.000723482 0.000140607 0.001054846 9 1 0.000463232 -0.000192521 -0.000846133 10 1 -0.000761572 -0.000010124 0.000182992 11 6 -0.001585679 -0.000000305 0.000870879 12 6 -0.015382821 0.001793349 -0.015558530 13 6 -0.015383276 -0.001792919 -0.015558696 14 1 -0.000066692 0.000000038 0.000050143 15 1 0.000446058 0.000188318 0.000923236 16 1 -0.000135559 -0.000000059 0.000093205 17 6 0.016269894 0.006343941 0.012412163 18 1 0.001123120 0.000458748 0.000697914 19 6 0.016268853 -0.006343392 0.012410293 20 1 0.001123150 -0.000458730 0.000697912 21 8 -0.001703812 0.000620928 0.001242278 22 8 -0.001703108 -0.000621555 0.001243846 23 1 0.000445759 -0.000188197 0.000922858 ------------------------------------------------------------------- Cartesian Forces: Max 0.016269894 RMS 0.005275141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03125 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642746 -0.723222 1.440623 2 6 0 0.642682 0.723051 1.440695 3 1 0 0.125130 -1.237556 2.245672 4 1 0 0.125022 1.237262 2.245794 5 6 0 2.118600 -0.771175 -0.576106 6 1 0 2.026158 -1.157711 -1.607313 7 1 0 3.110278 -1.129751 -0.217205 8 6 0 2.118542 0.771335 -0.576020 9 1 0 3.110183 1.129947 -0.217056 10 1 0 2.026095 1.157978 -1.607186 11 6 0 -2.371738 -0.000014 0.327123 12 6 0 -0.650569 -0.678405 -1.023022 13 6 0 -0.650570 0.678441 -1.022989 14 1 0 -2.201818 -0.000044 1.411516 15 1 0 -0.205934 1.440560 -1.628417 16 1 0 -3.417460 -0.000006 -0.004395 17 6 0 1.095494 1.381221 0.345618 18 1 0 0.907786 2.444081 0.203560 19 6 0 1.095618 -1.381244 0.345485 20 1 0 0.908003 -2.444106 0.203319 21 8 0 -1.714499 1.166381 -0.244172 22 8 0 -1.714500 -1.166381 -0.244234 23 1 0 -0.205916 -1.440500 -1.628467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446273 0.000000 3 H 1.086540 2.181703 0.000000 4 H 2.181704 1.086540 2.474818 0.000000 5 C 2.499528 2.911792 3.486239 3.996410 0.000000 6 H 3.375281 3.839482 4.297182 4.919008 1.105144 7 H 3.000396 3.502933 3.871497 4.536614 1.113917 8 C 2.911791 2.499526 3.996408 3.486236 1.542510 9 H 3.502911 3.000377 4.536589 3.871477 2.174033 10 H 3.839494 3.375288 4.919021 4.297187 2.189365 11 C 3.293938 3.293872 3.383296 3.383188 4.644744 12 C 2.782845 3.115523 3.405690 3.867361 2.806535 13 C 3.115560 2.782846 3.867415 3.405696 3.157435 14 H 2.935196 2.935115 2.764406 2.764259 4.817810 15 H 3.849834 3.264110 4.721279 3.893633 3.376772 16 H 4.369942 4.369880 4.375417 4.375313 5.618676 17 C 2.415097 1.355514 3.377840 2.138506 2.555217 18 H 3.410628 2.136054 4.282199 2.497970 3.523042 19 C 1.355513 2.415097 2.138505 3.377840 1.505990 20 H 2.136054 3.410627 2.497971 4.282199 2.207203 21 O 3.459152 2.931146 3.919499 3.096577 4.307778 22 O 2.931167 3.459082 3.096600 3.919385 3.867684 23 H 3.264051 3.849783 3.893550 4.721210 2.637960 6 7 8 9 10 6 H 0.000000 7 H 1.763093 0.000000 8 C 2.189364 2.174032 0.000000 9 H 2.888132 2.259698 1.113917 0.000000 10 H 2.315689 2.888115 1.105144 1.763093 0.000000 11 C 4.942043 5.623619 4.644702 5.623558 4.942007 12 C 2.781366 3.872599 3.157457 4.250057 3.298194 13 C 3.298145 4.250038 2.806491 3.872551 2.781327 14 H 5.322528 5.669862 4.817762 5.669787 5.322483 15 H 3.425447 4.426655 2.637914 3.617327 2.249946 16 H 5.791598 6.628195 5.618633 6.628133 5.791559 17 C 3.335604 3.268196 1.505990 2.106826 2.174696 18 H 4.183649 4.219039 2.207205 2.598927 2.486660 19 C 2.174693 2.106827 2.555218 3.268181 3.335620 20 H 2.486658 2.598919 3.523043 4.219024 4.183667 21 O 4.609996 5.343353 3.867607 4.824896 3.981196 22 O 3.981278 4.824992 4.307787 5.343354 4.610025 23 H 2.250016 3.617370 3.376827 4.426714 3.425554 11 12 13 14 15 11 C 0.000000 12 C 2.290312 0.000000 13 C 2.290311 1.356846 0.000000 14 H 1.097625 2.965388 2.965388 0.000000 15 H 3.254243 2.248158 1.070079 3.911533 0.000000 16 H 1.097014 3.025477 3.025476 1.866170 3.876413 17 C 3.732271 3.027206 2.327171 3.730455 2.365175 18 H 4.091961 3.699040 2.655256 4.135522 2.367186 19 C 3.732384 2.327222 3.027242 3.730579 3.681426 20 H 4.092140 2.655326 3.699091 4.135718 4.436974 21 O 1.455617 2.267552 1.405911 2.083106 2.065690 22 O 1.455618 1.405909 2.267548 2.083106 3.314796 23 H 3.254246 1.070079 2.248162 3.911526 2.881060 16 17 18 19 20 16 H 0.000000 17 C 4.732552 0.000000 18 H 4.972380 1.088617 0.000000 19 C 4.732664 2.762465 3.832562 0.000000 20 H 4.972564 3.832561 4.888187 1.088616 0.000000 21 O 2.077987 2.879247 2.951162 3.838599 4.484794 22 O 2.077987 3.838524 4.484678 2.879357 2.951339 23 H 3.876422 3.681411 4.436962 2.365161 2.367167 21 22 23 21 O 0.000000 22 O 2.332762 0.000000 23 H 3.314804 2.065688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9216789 1.0612821 0.9780167 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7451471874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000096 0.000000 0.000120 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) = -0.190743535387E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551971 -0.001819667 -0.000068734 2 6 0.000552028 0.001819826 -0.000068230 3 1 -0.000791293 0.000206027 -0.000367533 4 1 -0.000791276 -0.000206069 -0.000367547 5 6 0.001204653 -0.000179281 0.001252042 6 1 -0.000824378 0.000037237 0.000208166 7 1 0.000495564 0.000180217 -0.000945804 8 6 0.001205239 0.000179000 0.001252439 9 1 0.000495680 -0.000180177 -0.000945805 10 1 -0.000824327 -0.000037304 0.000208183 11 6 -0.001677533 -0.000000267 0.000906312 12 6 -0.015304361 0.001424457 -0.015438944 13 6 -0.015304838 -0.001423956 -0.015439371 14 1 -0.000071044 0.000000029 0.000052549 15 1 0.000205466 0.000184069 0.000585983 16 1 -0.000148642 -0.000000045 0.000110979 17 6 0.016148701 0.005986452 0.012241638 18 1 0.001345377 0.000521029 0.000867314 19 6 0.016147653 -0.005985934 0.012239805 20 1 0.001345400 -0.000520986 0.000867270 21 8 -0.002082956 0.000550606 0.001131066 22 8 -0.002082356 -0.000551260 0.001132486 23 1 0.000205271 -0.000184003 0.000585736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016148701 RMS 0.005223823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28910 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643261 -0.724954 1.440494 2 6 0 0.643198 0.724784 1.440566 3 1 0 0.116899 -1.235673 2.242317 4 1 0 0.116791 1.235378 2.242439 5 6 0 2.119777 -0.771299 -0.574963 6 1 0 2.017333 -1.157301 -1.605550 7 1 0 3.116257 -1.128219 -0.227175 8 6 0 2.119720 0.771458 -0.574877 9 1 0 3.116164 1.128415 -0.227026 10 1 0 2.017271 1.157568 -1.605423 11 6 0 -2.373238 -0.000015 0.327925 12 6 0 -0.664034 -0.676913 -1.036501 13 6 0 -0.664035 0.676949 -1.036468 14 1 0 -2.202541 -0.000044 1.412115 15 1 0 -0.204163 1.443216 -1.623754 16 1 0 -3.419135 -0.000006 -0.003133 17 6 0 1.109625 1.386352 0.356429 18 1 0 0.922615 2.449056 0.213193 19 6 0 1.109749 -1.386375 0.356294 20 1 0 0.922832 -2.449080 0.212951 21 8 0 -1.715979 1.166742 -0.243462 22 8 0 -1.715979 -1.166743 -0.243524 23 1 0 -0.204147 -1.443156 -1.623806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449738 0.000000 3 H 1.086651 2.182472 0.000000 4 H 2.182473 1.086651 2.471050 0.000000 5 C 2.498862 2.912200 3.487726 3.997056 0.000000 6 H 3.369478 3.835272 4.292304 4.913654 1.105261 7 H 3.009892 3.511553 3.886656 4.547789 1.114145 8 C 2.912198 2.498861 3.997055 3.487723 1.542757 9 H 3.511531 3.009875 4.547764 3.886636 2.173191 10 H 3.835284 3.369485 4.913667 4.292309 2.189266 11 C 3.295848 3.295783 3.375282 3.375174 4.647286 12 C 2.801220 3.132008 3.416536 3.875305 2.823390 13 C 3.132044 2.801222 3.875360 3.416543 3.171754 14 H 2.936817 2.936736 2.756051 2.755904 4.819310 15 H 3.848209 3.259482 4.714449 3.885056 3.377091 16 H 4.371805 4.371743 4.367202 4.367097 5.621515 17 C 2.418741 1.352989 3.378919 2.136714 2.557999 18 H 3.414477 2.134862 4.282961 2.498041 3.524922 19 C 1.352988 2.418741 2.136714 3.378919 1.505229 20 H 2.134861 3.414476 2.498042 4.282961 2.206453 21 O 3.461248 2.932063 3.912817 3.089249 4.310327 22 O 2.932083 3.461177 3.089271 3.912702 3.870304 23 H 3.259425 3.848160 3.884975 4.714382 2.636681 6 7 8 9 10 6 H 0.000000 7 H 1.763064 0.000000 8 C 2.189266 2.173190 0.000000 9 H 2.886565 2.256634 1.114145 0.000000 10 H 2.314869 2.886548 1.105261 1.763064 0.000000 11 C 4.935053 5.631655 4.647245 5.631595 4.935017 12 C 2.782862 3.892208 3.171776 4.266657 3.298240 13 C 3.298191 4.266638 2.823347 3.892162 2.782824 14 H 5.315345 5.678879 4.819262 5.678806 5.315300 15 H 3.420244 4.425822 2.636633 3.615871 2.239799 16 H 5.784657 6.635843 5.621473 6.635782 5.784620 17 C 3.338184 3.269592 1.505230 2.105505 2.173713 18 H 4.184740 4.219347 2.206456 2.597989 2.484668 19 C 2.173710 2.105506 2.558000 3.269577 3.338199 20 H 2.484667 2.597980 3.524923 4.219332 4.184757 21 O 4.603703 5.349543 3.870228 4.832323 3.973937 22 O 3.974019 4.832418 4.310337 5.349545 4.603732 23 H 2.239871 3.615916 3.377147 4.425883 3.420351 11 12 13 14 15 11 C 0.000000 12 C 2.289373 0.000000 13 C 2.289371 1.353862 0.000000 14 H 1.097545 2.969996 2.969997 0.000000 15 H 3.255280 2.247509 1.069370 3.910629 0.000000 16 H 1.097042 3.019377 3.019375 1.866287 3.878834 17 C 3.748754 3.056663 2.364168 3.742595 2.377057 18 H 4.107768 3.721677 2.686908 4.147543 2.378175 19 C 3.748866 2.364216 3.056698 3.742718 3.695070 20 H 4.107946 2.686978 3.721728 4.147739 4.448997 21 O 1.455951 2.265957 1.405468 2.083043 2.065727 22 O 1.455952 1.405466 2.265954 2.083043 3.317003 23 H 3.255283 1.069370 2.247512 3.910623 2.886372 16 17 18 19 20 16 H 0.000000 17 C 4.749836 0.000000 18 H 4.989539 1.088499 0.000000 19 C 4.749947 2.772727 3.842659 0.000000 20 H 4.989723 3.842658 4.898137 1.088498 0.000000 21 O 2.078413 2.896918 2.969013 3.855236 4.499534 22 O 2.078414 3.855163 4.499419 2.897026 2.969189 23 H 3.878842 3.695057 4.448986 2.377045 2.378159 21 22 23 21 O 0.000000 22 O 2.333485 0.000000 23 H 3.317010 2.065725 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9137473 1.0560202 0.9739767 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3379228414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000099 0.000000 0.000088 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223564896103E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509563 -0.001336432 0.000131133 2 6 0.000509678 0.001336522 0.000131570 3 1 -0.000705669 0.000175569 -0.000318646 4 1 -0.000705661 -0.000175608 -0.000318644 5 6 0.001609152 -0.000195320 0.001399233 6 1 -0.000860885 0.000057401 0.000237254 7 1 0.000513474 0.000157124 -0.001001781 8 6 0.001609720 0.000195095 0.001399632 9 1 0.000513595 -0.000157075 -0.001001779 10 1 -0.000860837 -0.000057468 0.000237269 11 6 -0.001713744 -0.000000246 0.000921281 12 6 -0.014800649 0.000965496 -0.014773115 13 6 -0.014801153 -0.000965049 -0.014773619 14 1 -0.000068355 0.000000029 0.000055680 15 1 0.000018747 0.000209554 0.000261234 16 1 -0.000163796 -0.000000041 0.000128877 17 6 0.015536185 0.005444206 0.011577680 18 1 0.001516689 0.000541977 0.000996552 19 6 0.015535214 -0.005443727 0.011575965 20 1 0.001516690 -0.000541932 0.000996490 21 8 -0.002363528 0.000440212 0.000937666 22 8 -0.002363008 -0.000440840 0.000938967 23 1 0.000018578 -0.000209447 0.000261098 ------------------------------------------------------------------- Cartesian Forces: Max 0.015536185 RMS 0.005007006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54696 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643732 -0.726244 1.440594 2 6 0 0.643668 0.726074 1.440666 3 1 0 0.109156 -1.233929 2.239124 4 1 0 0.109048 1.233633 2.239247 5 6 0 2.121366 -0.771433 -0.573646 6 1 0 2.007618 -1.156700 -1.603508 7 1 0 3.122780 -1.126885 -0.238266 8 6 0 2.121309 0.771592 -0.573559 9 1 0 3.122688 1.127082 -0.238116 10 1 0 2.007556 1.156966 -1.603381 11 6 0 -2.374837 -0.000015 0.328779 12 6 0 -0.677480 -0.675926 -1.049899 13 6 0 -0.677481 0.675962 -1.049867 14 1 0 -2.203250 -0.000043 1.412752 15 1 0 -0.204550 1.445533 -1.621408 16 1 0 -3.421022 -0.000007 -0.001576 17 6 0 1.123723 1.391181 0.366974 18 1 0 0.940075 2.454500 0.224699 19 6 0 1.123846 -1.391203 0.366837 20 1 0 0.940292 -2.454524 0.224457 21 8 0 -1.717718 1.167036 -0.242876 22 8 0 -1.717718 -1.167037 -0.242936 23 1 0 -0.204535 -1.445472 -1.621461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452318 0.000000 3 H 1.086815 2.182853 0.000000 4 H 2.182854 1.086815 2.467562 0.000000 5 C 2.498521 2.912657 3.489208 3.997759 0.000000 6 H 3.363337 3.830430 4.286718 4.907649 1.105434 7 H 3.020722 3.521117 3.902672 4.559901 1.114296 8 C 2.912655 2.498519 3.997758 3.489205 1.543026 9 H 3.521095 3.020705 4.559876 3.902654 2.172461 10 H 3.830441 3.363344 4.907662 4.286723 2.189071 11 C 3.297772 3.297707 3.367816 3.367708 4.650301 12 C 2.819696 3.148642 3.427511 3.883750 2.840682 13 C 3.148679 2.819699 3.883805 3.427519 3.186736 14 H 2.938273 2.938192 2.748196 2.748049 4.821112 15 H 3.848643 3.257820 4.709738 3.879162 3.379738 16 H 4.373728 4.373667 4.359525 4.359420 5.624982 17 C 2.422095 1.351161 3.380163 2.135367 2.560656 18 H 3.418092 2.133984 4.284022 2.497904 3.526960 19 C 1.351161 2.422095 2.135367 3.380163 1.504549 20 H 2.133984 3.418092 2.497904 4.284022 2.205606 21 O 3.463384 2.933412 3.906715 3.082603 4.313425 22 O 2.933431 3.463312 3.082623 3.906600 3.873557 23 H 3.257764 3.848595 3.879082 4.709671 2.638571 6 7 8 9 10 6 H 0.000000 7 H 1.763055 0.000000 8 C 2.189071 2.172460 0.000000 9 H 2.885019 2.253967 1.114296 0.000000 10 H 2.313666 2.885003 1.105434 1.763054 0.000000 11 C 4.927227 5.640494 4.650260 5.640435 4.927192 12 C 2.783411 3.912044 3.186758 4.283819 3.297765 13 C 3.297715 4.283800 2.840641 3.911999 2.783374 14 H 5.307268 5.688781 4.821065 5.688708 5.307223 15 H 3.415497 4.427362 2.638522 3.617377 2.230921 16 H 5.777045 6.644337 5.624940 6.644277 5.777008 17 C 3.340025 3.271575 1.504550 2.105171 2.172168 18 H 4.186019 4.219580 2.205609 2.596159 2.482939 19 C 2.172166 2.105172 2.560657 3.271559 3.340040 20 H 2.482939 2.596149 3.526961 4.219565 4.186037 21 O 4.596651 5.356540 3.873481 4.840574 3.965948 22 O 3.966030 4.840667 4.313435 5.356542 4.596681 23 H 2.230993 3.617423 3.379796 4.427425 3.415605 11 12 13 14 15 11 C 0.000000 12 C 2.288805 0.000000 13 C 2.288804 1.351888 0.000000 14 H 1.097470 2.974801 2.974802 0.000000 15 H 3.256222 2.247414 1.068907 3.910322 0.000000 16 H 1.097104 3.013780 3.013778 1.866358 3.880609 17 C 3.765211 3.086226 2.400690 3.754719 2.391845 18 H 4.126029 3.747086 2.721067 4.161339 2.395056 19 C 3.765320 2.400736 3.086260 3.754841 3.710097 20 H 4.126206 2.721135 3.747137 4.161535 4.464115 21 O 1.456228 2.264926 1.405162 2.083007 2.065815 22 O 1.456229 1.405160 2.264923 2.083007 3.318943 23 H 3.256224 1.068907 2.247416 3.910317 2.891004 16 17 18 19 20 16 H 0.000000 17 C 4.767173 0.000000 18 H 5.009488 1.088400 0.000000 19 C 4.767282 2.782385 3.852715 0.000000 20 H 5.009671 3.852714 4.909024 1.088400 0.000000 21 O 2.078811 2.914781 2.989992 3.871799 4.516538 22 O 2.078811 3.871726 4.516423 2.914886 2.990167 23 H 3.880616 3.710087 4.464104 2.391834 2.395043 21 22 23 21 O 0.000000 22 O 2.334073 0.000000 23 H 3.318948 2.065813 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9058086 1.0504977 0.9697926 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.9084269186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000111 0.000000 0.000068 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) = -0.254889362240E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497980 -0.001090005 0.000143865 2 6 0.000498117 0.001090064 0.000144266 3 1 -0.000580968 0.000142996 -0.000278131 4 1 -0.000580956 -0.000143031 -0.000278129 5 6 0.001930116 -0.000188793 0.001457242 6 1 -0.000851063 0.000079018 0.000254058 7 1 0.000483319 0.000121694 -0.001008081 8 6 0.001930685 0.000188617 0.001457634 9 1 0.000483427 -0.000121639 -0.001008073 10 1 -0.000851014 -0.000079084 0.000254068 11 6 -0.001704825 -0.000000218 0.000904987 12 6 -0.013996956 0.000829612 -0.013798070 13 6 -0.013997378 -0.000829126 -0.013798625 14 1 -0.000056939 0.000000025 0.000051961 15 1 -0.000187175 0.000166446 0.000001461 16 1 -0.000164708 -0.000000036 0.000145355 17 6 0.014631066 0.004704148 0.010922543 18 1 0.001604727 0.000524840 0.001070893 19 6 0.014630161 -0.004703747 0.010921008 20 1 0.001604714 -0.000524784 0.001070813 21 8 -0.002567778 0.000320638 0.000683212 22 8 -0.002567293 -0.000321219 0.000684400 23 1 -0.000187260 -0.000166416 0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631066 RMS 0.004710214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.80483 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644241 -0.727361 1.440743 2 6 0 0.644178 0.727191 1.440815 3 1 0 0.102918 -1.232534 2.236428 4 1 0 0.102811 1.232238 2.236550 5 6 0 2.123323 -0.771558 -0.572184 6 1 0 1.997817 -1.155892 -1.601225 7 1 0 3.129310 -1.125976 -0.249556 8 6 0 2.123266 0.771717 -0.572098 9 1 0 3.129220 1.126174 -0.249406 10 1 0 1.997756 1.156157 -1.601098 11 6 0 -2.376518 -0.000015 0.329668 12 6 0 -0.690956 -0.675043 -1.063175 13 6 0 -0.690958 0.675080 -1.063144 14 1 0 -2.203826 -0.000043 1.413379 15 1 0 -0.207767 1.446878 -1.621962 16 1 0 -3.423037 -0.000007 0.000223 17 6 0 1.137790 1.395591 0.377488 18 1 0 0.959031 2.459989 0.237368 19 6 0 1.137911 -1.395613 0.377350 20 1 0 0.959247 -2.460012 0.237125 21 8 0 -1.719691 1.167260 -0.242447 22 8 0 -1.719691 -1.167261 -0.242507 23 1 0 -0.207753 -1.446817 -1.622017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454551 0.000000 3 H 1.086897 2.183228 0.000000 4 H 2.183228 1.086897 2.464773 0.000000 5 C 2.498302 2.913123 3.490392 3.998332 0.000000 6 H 3.356989 3.825225 4.280665 4.901299 1.105617 7 H 3.031761 3.530930 3.917974 4.571827 1.114321 8 C 2.913121 2.498300 3.998330 3.490390 1.543275 9 H 3.530908 3.031744 4.571802 3.917956 2.171958 10 H 3.825236 3.356996 4.901312 4.280671 2.188724 11 C 3.299773 3.299709 3.361911 3.361803 4.653728 12 C 2.838150 3.165250 3.439246 3.893068 2.858418 13 C 3.165287 2.838153 3.893123 3.439255 3.202183 14 H 2.939596 2.939515 2.741808 2.741660 4.823061 15 H 3.851415 3.259504 4.707755 3.876938 3.384889 16 H 4.375716 4.375655 4.353401 4.353297 5.628947 17 C 2.425082 1.349473 3.381370 2.134005 2.563140 18 H 3.421462 2.133075 4.285312 2.497441 3.529001 19 C 1.349472 2.425083 2.134005 3.381370 1.504027 20 H 2.133074 3.421462 2.497442 4.285312 2.204752 21 O 3.465673 2.935116 3.902017 3.077525 4.317001 22 O 2.935135 3.465602 3.077545 3.901901 3.877373 23 H 3.259449 3.851368 3.876858 4.707688 2.644246 6 7 8 9 10 6 H 0.000000 7 H 1.763004 0.000000 8 C 2.188724 2.171957 0.000000 9 H 2.883628 2.252150 1.114321 0.000000 10 H 2.312049 2.883611 1.105617 1.763003 0.000000 11 C 4.919269 5.649552 4.653688 5.649494 4.919234 12 C 2.783920 3.931889 3.202205 4.301203 3.297245 13 C 3.297196 4.301183 2.858378 3.931846 2.783884 14 H 5.298832 5.698721 4.823013 5.698649 5.298788 15 H 3.411662 4.431609 2.644196 3.622463 2.224698 16 H 5.769433 6.653078 5.628906 6.653020 5.769397 17 C 3.341410 3.273781 1.504027 2.105084 2.170639 18 H 4.187373 4.219758 2.204754 2.593402 2.481710 19 C 2.170636 2.105085 2.563141 3.273766 3.341424 20 H 2.481710 2.593392 3.529002 4.219742 4.187391 21 O 4.589463 5.363935 3.877298 4.849090 3.957962 22 O 3.958043 4.849182 4.317011 5.363938 4.589494 23 H 2.224771 3.622510 3.384948 4.431673 3.411771 11 12 13 14 15 11 C 0.000000 12 C 2.288405 0.000000 13 C 2.288404 1.350123 0.000000 14 H 1.097384 2.979551 2.979551 0.000000 15 H 3.256662 2.246835 1.068375 3.910388 0.000000 16 H 1.097149 3.008448 3.008446 1.866410 3.881099 17 C 3.781582 3.115662 2.436981 3.766598 2.410592 18 H 4.145603 3.773897 2.756754 4.175934 2.417627 19 C 3.781690 2.437025 3.115695 3.766720 3.726641 20 H 4.145779 2.756822 3.773947 4.176129 4.481286 21 O 1.456458 2.264061 1.405018 2.082965 2.065711 22 O 1.456458 1.405016 2.264058 2.082965 3.320021 23 H 3.256663 1.068375 2.246836 3.910383 2.893695 16 17 18 19 20 16 H 0.000000 17 C 4.784471 0.000000 18 H 5.030938 1.088361 0.000000 19 C 4.784578 2.791204 3.862287 0.000000 20 H 5.031120 3.862287 4.920001 1.088361 0.000000 21 O 2.079132 2.932857 3.012793 3.888233 4.534733 22 O 2.079132 3.888162 4.534619 2.932960 3.012966 23 H 3.881105 3.726632 4.481275 2.410581 2.417615 21 22 23 21 O 0.000000 22 O 2.334521 0.000000 23 H 3.320025 2.065710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980422 1.0447494 0.9655129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4671381628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000113 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000058 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) = -0.284324468855E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479567 -0.000668317 0.000335184 2 6 0.000479750 0.000668319 0.000335527 3 1 -0.000508911 0.000112191 -0.000217378 4 1 -0.000508899 -0.000112222 -0.000217368 5 6 0.002150600 -0.000172603 0.001503464 6 1 -0.000839049 0.000084874 0.000275910 7 1 0.000482647 0.000094656 -0.000994882 8 6 0.002151128 0.000172475 0.001503832 9 1 0.000482762 -0.000094601 -0.000994870 10 1 -0.000839001 -0.000084932 0.000275925 11 6 -0.001666358 -0.000000190 0.000893748 12 6 -0.013131650 0.000408203 -0.012666029 13 6 -0.013132070 -0.000407870 -0.012666507 14 1 -0.000041956 0.000000028 0.000053143 15 1 -0.000277209 0.000212938 -0.000221395 16 1 -0.000176963 -0.000000039 0.000163096 17 6 0.013625703 0.004066031 0.009900097 18 1 0.001666685 0.000488565 0.001116720 19 6 0.013624897 -0.004065679 0.009898753 20 1 0.001666655 -0.000488505 0.001116648 21 8 -0.002705734 0.000204515 0.000413368 22 8 -0.002705263 -0.000205028 0.000414443 23 1 -0.000277330 -0.000212809 -0.000221433 ------------------------------------------------------------------- Cartesian Forces: Max 0.013625703 RMS 0.004364069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06269 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644721 -0.728059 1.441127 2 6 0 0.644658 0.727889 1.441200 3 1 0 0.096461 -1.231153 2.233682 4 1 0 0.096354 1.230857 2.233805 5 6 0 2.125655 -0.771674 -0.570601 6 1 0 1.986978 -1.154969 -1.598616 7 1 0 3.136411 -1.125209 -0.262093 8 6 0 2.125599 0.771833 -0.570514 9 1 0 3.136322 1.125408 -0.261944 10 1 0 1.986917 1.155234 -1.598488 11 6 0 -2.378284 -0.000015 0.330617 12 6 0 -0.704366 -0.674665 -1.076180 13 6 0 -0.704368 0.674702 -1.076149 14 1 0 -2.204253 -0.000043 1.414046 15 1 0 -0.212011 1.448586 -1.623795 16 1 0 -3.425316 -0.000008 0.002480 17 6 0 1.151769 1.399623 0.387624 18 1 0 0.980689 2.465811 0.251846 19 6 0 1.151890 -1.399644 0.387485 20 1 0 0.980905 -2.465834 0.251601 21 8 0 -1.721936 1.167407 -0.242217 22 8 0 -1.721936 -1.167409 -0.242276 23 1 0 -0.211999 -1.448523 -1.623851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455948 0.000000 3 H 1.087124 2.183208 0.000000 4 H 2.183208 1.087123 2.462011 0.000000 5 C 2.498423 2.913655 3.491813 3.999111 0.000000 6 H 3.350215 3.819353 4.273917 4.894290 1.105876 7 H 3.044208 3.541753 3.934643 4.585031 1.114357 8 C 2.913652 2.498421 3.999109 3.491811 1.543506 9 H 3.541731 3.044193 4.585007 3.934627 2.171551 10 H 3.819364 3.350222 4.894303 4.273923 2.188327 11 C 3.301794 3.301730 3.355849 3.355742 4.657588 12 C 2.856523 3.181859 3.450535 3.902328 2.876463 13 C 3.181896 2.856527 3.902384 3.450545 3.218170 14 H 2.940645 2.940564 2.735091 2.734942 4.825178 15 H 3.855583 3.263048 4.707047 3.876025 3.391675 16 H 4.377781 4.377720 4.347056 4.346952 5.633576 17 C 2.427755 1.348484 3.382690 2.133253 2.565381 18 H 3.424627 2.132570 4.286850 2.497063 3.531101 19 C 1.348484 2.427756 2.133253 3.382690 1.503494 20 H 2.132570 3.424628 2.497063 4.286851 2.203781 21 O 3.468069 2.937318 3.897401 3.072603 4.321091 22 O 2.937335 3.467998 3.072621 3.897285 3.881799 23 H 3.262994 3.855537 3.875947 4.706981 2.651809 6 7 8 9 10 6 H 0.000000 7 H 1.763059 0.000000 8 C 2.188327 2.171550 0.000000 9 H 2.882326 2.250617 1.114357 0.000000 10 H 2.310203 2.882310 1.105876 1.763058 0.000000 11 C 4.910333 5.659437 4.657548 5.659380 4.910298 12 C 2.783336 3.951872 3.218191 4.319042 3.296110 13 C 3.296060 4.319022 2.876424 3.951831 2.783301 14 H 5.289272 5.709478 4.825131 5.709407 5.289228 15 H 3.408032 4.437407 2.651758 3.629108 2.218554 16 H 5.761108 6.662758 5.633535 6.662700 5.761072 17 C 3.341955 3.276540 1.503494 2.106082 2.168373 18 H 4.188899 4.219799 2.203783 2.589868 2.480695 19 C 2.168371 2.106084 2.565381 3.276524 3.341970 20 H 2.480696 2.589858 3.531103 4.219783 4.188917 21 O 4.581407 5.372152 3.881725 4.858480 3.949078 22 O 3.949158 4.858570 4.321102 5.372156 4.581438 23 H 2.218627 3.629155 3.391735 4.437473 3.408141 11 12 13 14 15 11 C 0.000000 12 C 2.288282 0.000000 13 C 2.288281 1.349367 0.000000 14 H 1.097318 2.984293 2.984294 0.000000 15 H 3.257439 2.247329 1.068282 3.911014 0.000000 16 H 1.097246 3.003705 3.003703 1.866417 3.881819 17 C 3.797830 3.144938 2.472527 3.778292 2.430659 18 H 4.167638 3.803374 2.794827 4.192255 2.444445 19 C 3.797937 2.472569 3.144970 3.778414 3.744047 20 H 4.167812 2.794893 3.803424 4.192450 4.501427 21 O 1.456642 2.263664 1.404865 2.082973 2.065839 22 O 1.456642 1.404863 2.263661 2.082973 3.321429 23 H 3.257440 1.068282 2.247330 3.911009 2.897109 16 17 18 19 20 16 H 0.000000 17 C 4.801772 0.000000 18 H 5.055227 1.088330 0.000000 19 C 4.801878 2.799267 3.871622 0.000000 20 H 5.055407 3.871622 4.931646 1.088330 0.000000 21 O 2.079480 2.951069 3.038772 3.904504 4.555178 22 O 2.079480 3.904434 4.555066 2.951171 3.038942 23 H 3.881824 3.744040 4.501417 2.430649 2.444435 21 22 23 21 O 0.000000 22 O 2.334815 0.000000 23 H 3.321433 2.065838 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8904198 1.0388130 0.9611193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.0106882494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000135 0.000000 0.000043 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311685641693E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520126 -0.000759213 0.000139066 2 6 0.000520305 0.000759240 0.000139384 3 1 -0.000354212 0.000086414 -0.000201126 4 1 -0.000354194 -0.000086436 -0.000201119 5 6 0.002308110 -0.000143304 0.001428296 6 1 -0.000766453 0.000104096 0.000279184 7 1 0.000391156 0.000057278 -0.000934775 8 6 0.002308648 0.000143207 0.001428652 9 1 0.000391239 -0.000057222 -0.000934754 10 1 -0.000766398 -0.000104153 0.000279184 11 6 -0.001600387 -0.000000164 0.000844215 12 6 -0.012091120 0.000678783 -0.011500843 13 6 -0.012091369 -0.000678299 -0.011501330 14 1 -0.000018213 0.000000019 0.000041630 15 1 -0.000467778 0.000085232 -0.000337714 16 1 -0.000161031 -0.000000031 0.000176853 17 6 0.012539239 0.003256211 0.009370578 18 1 0.001622428 0.000410313 0.001101473 19 6 0.012538494 -0.003255960 0.009369426 20 1 0.001622391 -0.000410254 0.001101381 21 8 -0.002811846 0.000114862 0.000124579 22 8 -0.002811380 -0.000115318 0.000125564 23 1 -0.000467754 -0.000085302 -0.000337804 ------------------------------------------------------------------- Cartesian Forces: Max 0.012539239 RMS 0.004024008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32055 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645392 -0.728974 1.441342 2 6 0 0.645329 0.728804 1.441416 3 1 0 0.093025 -1.230418 2.231954 4 1 0 0.092918 1.230122 2.232077 5 6 0 2.128269 -0.771752 -0.568922 6 1 0 1.977416 -1.153874 -1.595816 7 1 0 3.142714 -1.125103 -0.273287 8 6 0 2.128213 0.771910 -0.568834 9 1 0 3.142626 1.125302 -0.273136 10 1 0 1.977357 1.154139 -1.595688 11 6 0 -2.380101 -0.000015 0.331581 12 6 0 -0.717898 -0.673837 -1.089047 13 6 0 -0.717901 0.673874 -1.089017 14 1 0 -2.204325 -0.000043 1.414632 15 1 0 -0.219858 1.448427 -1.629136 16 1 0 -3.427612 -0.000008 0.004928 17 6 0 1.165751 1.403137 0.398055 18 1 0 1.001790 2.470924 0.266169 19 6 0 1.165871 -1.403158 0.397914 20 1 0 1.002006 -2.470946 0.265923 21 8 0 -1.724394 1.167502 -0.242196 22 8 0 -1.724393 -1.167505 -0.242254 23 1 0 -0.219844 -1.448366 -1.629191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457779 0.000000 3 H 1.087025 2.183700 0.000000 4 H 2.183700 1.087024 2.460540 0.000000 5 C 2.498382 2.914144 3.492492 3.999468 0.000000 6 H 3.343525 3.813622 4.267155 4.887487 1.106022 7 H 3.055075 3.551634 3.948154 4.596214 1.114162 8 C 2.914142 2.498381 3.999466 3.492490 1.543662 9 H 3.551613 3.055060 4.596190 3.948138 2.171456 10 H 3.813633 3.343532 4.887501 4.267161 2.187710 11 C 3.304022 3.303958 3.352859 3.352752 4.661746 12 C 2.874799 3.198286 3.463586 3.913099 2.894958 13 C 3.198323 2.874805 3.913155 3.463596 3.234349 14 H 2.941588 2.941507 2.731237 2.731089 4.827151 15 H 3.862327 3.270274 4.709790 3.880006 3.401021 16 H 4.379959 4.379899 4.343782 4.343679 5.638502 17 C 2.430045 1.346909 3.383717 2.131792 2.567416 18 H 3.427448 2.131490 4.288368 2.496083 3.532885 19 C 1.346909 2.430046 2.131793 3.383717 1.503215 20 H 2.131490 3.427449 2.496083 4.288368 2.202884 21 O 3.470852 2.939829 3.895441 3.070598 4.325559 22 O 2.939845 3.470780 3.070615 3.895324 3.886687 23 H 3.270219 3.862282 3.879927 4.709725 2.663759 6 7 8 9 10 6 H 0.000000 7 H 1.762904 0.000000 8 C 2.187711 2.171455 0.000000 9 H 2.881291 2.250405 1.114162 0.000000 10 H 2.308013 2.881275 1.106022 1.762903 0.000000 11 C 4.902469 5.668613 4.661707 5.668556 4.902436 12 C 2.784236 3.971578 3.234371 4.336618 3.295843 13 C 3.295792 4.336598 2.894921 3.971538 2.784203 14 H 5.280254 5.718885 4.827104 5.718815 5.280210 15 H 3.406038 4.446152 2.663710 3.639978 2.217087 16 H 5.753966 6.671763 5.638462 6.671707 5.753930 17 C 3.342548 3.278883 1.503215 2.106116 2.166960 18 H 4.190226 4.219713 2.202886 2.585484 2.480356 19 C 2.166958 2.106118 2.567416 3.278868 3.342563 20 H 2.480358 2.585473 3.532886 4.219697 4.190244 21 O 4.574328 5.380125 3.886614 4.867301 3.941456 22 O 3.941536 4.867390 4.325570 5.380129 4.574359 23 H 2.217159 3.640024 3.401081 4.446218 3.406148 11 12 13 14 15 11 C 0.000000 12 C 2.288042 0.000000 13 C 2.288041 1.347711 0.000000 14 H 1.097222 2.988623 2.988624 0.000000 15 H 3.257153 2.245828 1.067571 3.911610 0.000000 16 H 1.097261 2.998896 2.998894 1.866466 3.880440 17 C 3.813964 3.173866 2.508257 3.789426 2.455905 18 H 4.188915 3.831900 2.832535 4.207590 2.475905 19 C 3.814070 2.508296 3.173897 3.789547 3.763072 20 H 4.189088 2.832599 3.831950 4.207784 4.521691 21 O 1.456801 2.262901 1.404920 2.082924 2.065466 22 O 1.456802 1.404919 2.262898 2.082924 3.321169 23 H 3.257154 1.067572 2.245830 3.911606 2.896793 16 17 18 19 20 16 H 0.000000 17 C 4.818957 0.000000 18 H 5.078716 1.088323 0.000000 19 C 4.819062 2.806295 3.879792 0.000000 20 H 5.078895 3.879793 4.941870 1.088322 0.000000 21 O 2.079688 2.969576 3.064216 3.920672 4.574904 22 O 2.079688 3.920603 4.574793 2.969676 3.064385 23 H 3.880446 3.763067 4.521682 2.455893 2.475893 21 22 23 21 O 0.000000 22 O 2.335007 0.000000 23 H 3.321173 2.065465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8831644 1.0326931 0.9566841 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5570476448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000124 0.000000 0.000020 Rot= 1.000000 0.000000 -0.000077 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) = -0.336893404724E-01 A.U. after 11 cycles NFock= 10 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499014 -0.000012500 0.000635421 2 6 0.000499254 0.000012417 0.000635641 3 1 -0.000396326 0.000059063 -0.000104964 4 1 -0.000396313 -0.000059086 -0.000104936 5 6 0.002363052 -0.000122359 0.001488170 6 1 -0.000762586 0.000077889 0.000291909 7 1 0.000468699 0.000052479 -0.000903639 8 6 0.002363486 0.000122309 0.001488479 9 1 0.000468826 -0.000052430 -0.000903617 10 1 -0.000762540 -0.000077930 0.000291927 11 6 -0.001522343 -0.000000151 0.000849875 12 6 -0.011278480 -0.000255911 -0.010306551 13 6 -0.011278911 0.000255924 -0.010306815 14 1 -0.000000698 0.000000033 0.000050200 15 1 -0.000355678 0.000303127 -0.000500267 16 1 -0.000189987 -0.000000044 0.000197171 17 6 0.011536701 0.002884615 0.007873159 18 1 0.001648510 0.000389941 0.001104753 19 6 0.011536076 -0.002884329 0.007872179 20 1 0.001648454 -0.000389894 0.001104702 21 8 -0.002866380 0.000032410 -0.000126747 22 8 -0.002865928 -0.000032777 -0.000125857 23 1 -0.000355900 -0.000302798 -0.000500193 ------------------------------------------------------------------- Cartesian Forces: Max 0.011536701 RMS 0.003657790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.57838 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645844 -0.728872 1.442178 2 6 0 0.645781 0.728702 1.442252 3 1 0 0.085304 -1.228908 2.228805 4 1 0 0.085197 1.228611 2.228928 5 6 0 2.131280 -0.771840 -0.567171 6 1 0 1.964383 -1.152814 -1.592540 7 1 0 3.150994 -1.124467 -0.288498 8 6 0 2.131226 0.771998 -0.567083 9 1 0 3.150908 1.124667 -0.288347 10 1 0 1.964324 1.153078 -1.592412 11 6 0 -2.381996 -0.000016 0.332635 12 6 0 -0.731008 -0.674441 -1.101230 13 6 0 -0.731011 0.674479 -1.101199 14 1 0 -2.204230 -0.000042 1.415347 15 1 0 -0.225140 1.451489 -1.632306 16 1 0 -3.430454 -0.000009 0.008339 17 6 0 1.179450 1.406348 0.407330 18 1 0 1.028814 2.477267 0.284166 19 6 0 1.179570 -1.406368 0.407188 20 1 0 1.029029 -2.477289 0.283920 21 8 0 -1.727222 1.167508 -0.242465 22 8 0 -1.727220 -1.167511 -0.242522 23 1 0 -0.225130 -1.451424 -1.632365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457574 0.000000 3 H 1.087668 2.182897 0.000000 4 H 2.182897 1.087668 2.457519 0.000000 5 C 2.499171 2.914810 3.494627 4.000804 0.000000 6 H 3.335834 3.806413 4.259038 4.879154 1.106516 7 H 3.070425 3.564523 3.968145 4.612323 1.114370 8 C 2.914808 2.499170 4.000802 3.494625 1.543838 9 H 3.564502 3.070411 4.612299 3.968130 2.171203 10 H 3.806425 3.335842 4.879168 4.259045 2.187304 11 C 3.306075 3.306012 3.345625 3.345518 4.666372 12 C 2.892682 3.214601 3.473173 3.921447 2.913314 13 C 3.214638 2.892688 3.921502 3.473184 3.251113 14 H 2.941910 2.941828 2.722828 2.722678 4.829358 15 H 3.868468 3.276253 4.710529 3.880092 3.410340 16 H 4.382162 4.382102 4.336037 4.335934 5.644451 17 C 2.432038 1.347245 3.385188 2.132416 2.569073 18 H 3.430304 2.131984 4.290404 2.496327 3.535096 19 C 1.347245 2.432039 2.132416 3.385189 1.502583 20 H 2.131983 3.430304 2.496327 4.290404 2.201788 21 O 3.473575 2.943121 3.890403 3.065351 4.330652 22 O 2.943137 3.473503 3.065366 3.890285 3.892298 23 H 3.276202 3.868425 3.880016 4.710465 2.673789 6 7 8 9 10 6 H 0.000000 7 H 1.763342 0.000000 8 C 2.187304 2.171203 0.000000 9 H 2.880223 2.249135 1.114371 0.000000 10 H 2.305892 2.880207 1.106516 1.763342 0.000000 11 C 4.891447 5.680156 4.666333 5.680102 4.891414 12 C 2.781252 3.991616 3.251135 4.355094 3.293312 13 C 3.293261 4.355073 2.913278 3.991578 2.781219 14 H 5.268169 5.731129 4.829312 5.731060 5.268126 15 H 3.402644 4.454173 2.673736 3.648389 2.210067 16 H 5.744218 6.683411 5.644412 6.683356 5.744184 17 C 3.341393 3.282710 1.502583 2.109492 2.163133 18 H 4.192231 4.219488 2.201790 2.580810 2.479960 19 C 2.163131 2.109493 2.569073 3.282695 3.341408 20 H 2.479965 2.580799 3.535097 4.219472 4.192250 21 O 4.564487 5.390015 3.892226 4.878534 3.930659 22 O 3.930738 4.878621 4.330663 5.390020 4.564519 23 H 2.210141 3.648438 3.410403 4.454242 3.402755 11 12 13 14 15 11 C 0.000000 12 C 2.288357 0.000000 13 C 2.288356 1.348920 0.000000 14 H 1.097208 2.993051 2.993052 0.000000 15 H 3.258817 2.248893 1.068515 3.913046 0.000000 16 H 1.097466 2.995498 2.995496 1.866360 3.882344 17 C 3.829796 3.202387 2.541881 3.800437 2.476899 18 H 4.215792 3.866466 2.875112 4.227198 2.509480 19 C 3.829900 2.541918 3.202417 3.800558 3.781547 20 H 4.215963 2.875175 3.866515 4.227392 4.547544 21 O 1.456908 2.263337 1.404613 2.083039 2.066048 22 O 1.456908 1.404612 2.263335 2.083039 3.323688 23 H 3.258817 1.068513 2.248892 3.913042 2.902913 16 17 18 19 20 16 H 0.000000 17 C 4.836140 0.000000 18 H 5.108625 1.088452 0.000000 19 C 4.836243 2.812716 3.888506 0.000000 20 H 5.108801 3.888507 4.954556 1.088452 0.000000 21 O 2.080144 2.987979 3.096537 3.936537 4.599842 22 O 2.080143 3.936469 4.599732 2.988077 3.096703 23 H 3.882347 3.781543 4.547536 2.476891 2.509475 21 22 23 21 O 0.000000 22 O 2.335019 0.000000 23 H 3.323689 2.066046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8760144 1.0264933 0.9521116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0795983375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000181 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000083 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) = -0.359810305436E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644263 -0.001319321 -0.000423449 2 6 0.000644400 0.001319447 -0.000423143 3 1 -0.000012762 0.000054622 -0.000216670 4 1 -0.000012727 -0.000054621 -0.000216680 5 6 0.002433960 -0.000084572 0.001130192 6 1 -0.000555909 0.000143588 0.000280513 7 1 0.000121043 -0.000004388 -0.000751682 8 6 0.002434541 0.000084515 0.001130515 9 1 0.000121040 0.000004443 -0.000751643 10 1 -0.000555840 -0.000143650 0.000280480 11 6 -0.001430594 -0.000000117 0.000730105 12 6 -0.009967531 0.001618512 -0.009297413 13 6 -0.009967335 -0.001617546 -0.009297966 14 1 0.000039191 -0.000000005 0.000011466 15 1 -0.000807777 -0.000268312 -0.000388749 16 1 -0.000108663 -0.000000008 0.000196338 17 6 0.010475450 0.001840651 0.008628282 18 1 0.001377424 0.000154466 0.000969879 19 6 0.010474800 -0.001840609 0.008627460 20 1 0.001377382 -0.000154405 0.000969750 21 8 -0.002958728 0.000011845 -0.000399689 22 8 -0.002958257 -0.000012211 -0.000398878 23 1 -0.000807371 0.000267677 -0.000389018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010475450 RMS 0.003407237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 2.83595 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646994 -0.730536 1.441927 2 6 0 0.646931 0.730366 1.442001 3 1 0 0.088677 -1.229596 2.229357 4 1 0 0.088570 1.229299 2.229480 5 6 0 2.134222 -0.771814 -0.565421 6 1 0 1.958218 -1.151456 -1.589454 7 1 0 3.155125 -1.125721 -0.296015 8 6 0 2.134168 0.771972 -0.565332 9 1 0 3.155038 1.125922 -0.295863 10 1 0 1.958161 1.151718 -1.589326 11 6 0 -2.383853 -0.000016 0.333574 12 6 0 -0.744495 -0.672308 -1.113547 13 6 0 -0.744498 0.672347 -1.113517 14 1 0 -2.203348 -0.000043 1.415688 15 1 0 -0.240122 1.447076 -1.644381 16 1 0 -3.432733 -0.000008 0.011225 17 6 0 1.193194 1.408834 0.418380 18 1 0 1.047304 2.480337 0.297219 19 6 0 1.193312 -1.408855 0.418237 20 1 0 1.047519 -2.480358 0.296970 21 8 0 -1.730049 1.167546 -0.242910 22 8 0 -1.730048 -1.167549 -0.242967 23 1 0 -0.240106 -1.447017 -1.644434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460902 0.000000 3 H 1.086658 2.184726 0.000000 4 H 2.184727 1.086657 2.458895 0.000000 5 C 2.498599 2.915188 3.493509 4.000077 0.000000 6 H 3.329527 3.801374 4.252600 4.873175 1.106232 7 H 3.076903 3.571665 3.973839 4.618224 1.113585 8 C 2.915186 2.498598 4.000075 3.493507 1.543786 9 H 3.571644 3.076888 4.618200 3.973823 2.171665 10 H 3.801386 3.329535 4.873189 4.252607 2.186174 11 C 3.308797 3.308733 3.349516 3.349410 4.670853 12 C 2.910339 3.230230 3.489950 3.935217 2.932124 13 C 3.230267 2.910346 3.935273 3.489961 3.266961 14 H 2.942577 2.942496 2.725295 2.725147 4.830625 15 H 3.879983 3.290333 4.720013 3.893875 3.424199 16 H 4.384603 4.384544 4.339622 4.339519 5.649707 17 C 2.433698 1.344069 3.385397 2.128969 2.570725 18 H 3.432246 2.129137 4.291355 2.493571 3.535820 19 C 1.344069 2.433699 2.128969 3.385397 1.502902 20 H 2.129137 3.432247 2.493572 4.291356 2.200856 21 O 3.477316 2.946199 3.894375 3.069838 4.335634 22 O 2.946213 3.477244 3.069852 3.894258 3.897841 23 H 3.290276 3.879937 3.893793 4.719947 2.693994 6 7 8 9 10 6 H 0.000000 7 H 1.762450 0.000000 8 C 2.186174 2.171664 0.000000 9 H 2.879619 2.251643 1.113585 0.000000 10 H 2.303174 2.879602 1.106232 1.762450 0.000000 11 C 4.886454 5.687166 4.670814 5.687112 4.886422 12 C 2.785808 4.010109 3.266983 4.371338 3.295115 13 C 3.295064 4.371317 2.932089 4.010071 2.785777 14 H 5.260729 5.736751 4.830579 5.736681 5.260686 15 H 3.404128 4.468229 2.693949 3.667255 2.218719 16 H 5.740240 6.690403 5.649668 6.690347 5.740206 17 C 3.342416 3.283824 1.502903 2.106897 2.163832 18 H 4.192758 4.218825 2.200859 2.574632 2.480714 19 C 2.163829 2.106900 2.570724 3.283809 3.342430 20 H 2.480716 2.574622 3.535820 4.218809 4.192775 21 O 4.560073 5.396926 3.897769 4.885552 3.926319 22 O 3.926397 4.885639 4.335645 5.396932 4.560106 23 H 2.218786 3.667295 3.424259 4.468295 3.404238 11 12 13 14 15 11 C 0.000000 12 C 2.287713 0.000000 13 C 2.287713 1.344655 0.000000 14 H 1.097066 2.996202 2.996203 0.000000 15 H 3.256065 2.242313 1.066028 3.913110 0.000000 16 H 1.097296 2.990606 2.990604 1.866522 3.876576 17 C 3.845427 3.229952 2.577552 3.809994 2.512139 18 H 4.233947 3.891012 2.910251 4.239103 2.548511 19 C 3.845531 2.577588 3.229981 3.810113 3.803350 20 H 4.234117 2.910312 3.891060 4.239296 4.566356 21 O 1.457050 2.261502 1.405166 2.082841 2.064495 22 O 1.457050 1.405165 2.261500 2.082840 3.319654 23 H 3.256068 1.066031 2.242317 3.913107 2.894093 16 17 18 19 20 16 H 0.000000 17 C 4.852814 0.000000 18 H 5.128805 1.088155 0.000000 19 C 4.852917 2.817689 3.893813 0.000000 20 H 5.128980 3.893813 4.960696 1.088155 0.000000 21 O 2.080120 3.006805 3.119111 3.952341 4.616661 22 O 2.080120 3.952274 4.616552 3.006901 3.119275 23 H 3.876584 3.803345 4.566350 2.512122 2.548494 21 22 23 21 O 0.000000 22 O 2.335095 0.000000 23 H 3.319659 2.064495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8696919 1.0201995 0.9477190 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6532580983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000096 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.380356266685E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401746 0.001660082 0.001728000 2 6 0.000402110 -0.001660394 0.001728020 3 1 -0.000559490 0.000002503 0.000120777 4 1 -0.000559492 -0.000002537 0.000120847 5 6 0.002292528 -0.000088711 0.001594226 6 1 -0.000738671 -0.000003531 0.000254829 7 1 0.000646561 0.000057338 -0.000801831 8 6 0.002292737 0.000088723 0.001594452 9 1 0.000646792 -0.000057308 -0.000801812 10 1 -0.000738645 0.000003536 0.000254879 11 6 -0.001335520 -0.000000136 0.000891208 12 6 -0.009857791 -0.002425678 -0.008074931 13 6 -0.009858734 0.002424568 -0.008074688 14 1 0.000034831 0.000000064 0.000062603 15 1 0.000039729 0.000869964 -0.000765648 16 1 -0.000229430 -0.000000072 0.000226573 17 6 0.009879120 0.002410420 0.004894934 18 1 0.001578105 0.000446541 0.001015300 19 6 0.009878698 -0.002410005 0.004894216 20 1 0.001578024 -0.000446523 0.001015336 21 8 -0.002916263 -0.000086534 -0.000556414 22 8 -0.002915852 0.000086353 -0.000555690 23 1 0.000038908 -0.000868664 -0.000765186 ------------------------------------------------------------------- Cartesian Forces: Max 0.009879120 RMS 0.003076643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25737 NET REACTION COORDINATE UP TO THIS POINT = 3.09332 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646979 -0.728640 1.443860 2 6 0 0.646917 0.728470 1.443934 3 1 0 0.076740 -1.227405 2.225335 4 1 0 0.076634 1.227108 2.225458 5 6 0 2.137695 -0.771917 -0.563496 6 1 0 1.940303 -1.150409 -1.585262 7 1 0 3.166202 -1.124580 -0.316908 8 6 0 2.137641 0.772076 -0.563407 9 1 0 3.166119 1.124781 -0.316756 10 1 0 1.940246 1.150672 -1.585134 11 6 0 -2.385707 -0.000016 0.334613 12 6 0 -0.756010 -0.675468 -1.123722 13 6 0 -0.756014 0.675507 -1.123693 14 1 0 -2.202470 -0.000041 1.416413 15 1 0 -0.245090 1.454171 -1.648225 16 1 0 -3.436470 -0.000010 0.016537 17 6 0 1.205541 1.411328 0.425103 18 1 0 1.084607 2.488762 0.321892 19 6 0 1.205659 -1.411348 0.424959 20 1 0 1.084820 -2.488783 0.321643 21 8 0 -1.733336 1.167432 -0.243801 22 8 0 -1.733334 -1.167435 -0.243856 23 1 0 -0.245082 -1.454104 -1.648286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457110 0.000000 3 H 1.088412 2.182003 0.000000 4 H 2.182003 1.088412 2.454513 0.000000 5 C 2.500717 2.916052 3.497511 4.002791 0.000000 6 H 3.320566 3.791974 4.242575 4.862863 1.107350 7 H 3.098961 3.589033 4.002293 4.641065 1.114901 8 C 2.916050 2.500716 4.002789 3.497510 1.543993 9 H 3.589012 3.098947 4.641042 4.002279 2.171636 10 H 3.791986 3.320574 4.862877 4.242582 2.186110 11 C 3.310364 3.310301 3.338406 3.338300 4.675852 12 C 2.926377 3.245321 3.494894 3.940824 2.949013 13 C 3.245357 2.926385 3.940880 3.494907 3.283657 14 H 2.941253 2.941171 2.712116 2.711966 4.832479 15 H 3.888630 3.299055 4.722170 3.893646 3.436534 16 H 4.386651 4.386593 4.327578 4.327476 5.657171 17 C 2.435021 1.347730 3.387911 2.132990 2.571536 18 H 3.435406 2.132881 4.295206 2.496266 3.539059 19 C 1.347729 2.435021 2.132990 3.387912 1.501535 20 H 2.132880 3.435406 2.496265 4.295206 2.199919 21 O 3.479826 2.950719 3.886933 3.062155 4.341447 22 O 2.950732 3.479754 3.062167 3.886815 3.904288 23 H 3.299005 3.888588 3.893571 4.722106 2.705508 6 7 8 9 10 6 H 0.000000 7 H 1.764149 0.000000 8 C 2.186110 2.171636 0.000000 9 H 2.878928 2.249361 1.114902 0.000000 10 H 2.301080 2.878912 1.107350 1.764148 0.000000 11 C 4.870697 5.702001 4.675815 5.701949 4.870665 12 C 2.776453 4.029441 3.283679 4.390352 3.288994 13 C 3.288941 4.390329 2.948980 4.029407 2.776423 14 H 5.243659 5.752532 4.832433 5.752464 5.243617 15 H 3.400550 4.478758 2.705455 3.676636 2.207212 16 H 5.727029 6.706051 5.657134 6.705999 5.726997 17 C 3.338254 3.290228 1.501535 2.115734 2.156104 18 H 4.196787 4.218690 2.199920 2.569243 2.481804 19 C 2.156103 2.115734 2.571536 3.290212 3.338269 20 H 2.481811 2.569232 3.539060 4.218673 4.196806 21 O 4.546155 5.409634 3.904218 4.900184 3.910839 22 O 3.910917 4.900268 4.341458 5.409641 4.546189 23 H 2.207286 3.676686 3.436598 4.478830 3.400662 11 12 13 14 15 11 C 0.000000 12 C 2.288862 0.000000 13 C 2.288861 1.350975 0.000000 14 H 1.097208 3.000122 3.000122 0.000000 15 H 3.260145 2.252000 1.068876 3.916385 0.000000 16 H 1.097850 2.990201 2.990199 1.866122 3.882136 17 C 3.859682 3.255958 2.605360 3.819581 2.530781 18 H 4.270510 3.935737 2.960658 4.265793 2.592264 19 C 3.859784 2.605394 3.255986 3.819700 3.822822 20 H 4.270678 2.960717 3.935784 4.265985 4.603903 21 O 1.457081 2.264003 1.404051 2.083120 2.066278 22 O 1.457081 1.404051 2.264001 2.083120 3.325649 23 H 3.260143 1.068872 2.251997 3.916381 2.908275 16 17 18 19 20 16 H 0.000000 17 C 4.868991 0.000000 18 H 5.169852 1.089101 0.000000 19 C 4.869091 2.822677 3.903350 0.000000 20 H 5.170023 3.903351 4.977545 1.089101 0.000000 21 O 2.081192 3.023891 3.163341 3.966742 4.650767 22 O 2.081191 3.966676 4.650660 3.023986 3.163502 23 H 3.882135 3.822820 4.603897 2.530775 2.592262 21 22 23 21 O 0.000000 22 O 2.334867 0.000000 23 H 3.325647 2.066275 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8629013 1.0141748 0.9431782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1452805140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000278 0.000000 0.000086 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) = -0.397816591774E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106974 -0.003352034 -0.002028996 2 6 0.001106961 0.003352435 -0.002028537 3 1 0.000403431 0.000061919 -0.000346143 4 1 0.000403488 -0.000061880 -0.000346197 5 6 0.002471460 -0.000046500 0.000456314 6 1 -0.000204488 0.000219962 0.000221565 7 1 -0.000574434 -0.000004659 -0.000470878 8 6 0.002472197 0.000046484 0.000456638 9 1 -0.000574602 0.000004668 -0.000470847 10 1 -0.000204413 -0.000220011 0.000221471 11 6 -0.001189186 -0.000000069 0.000646688 12 6 -0.008207325 0.004831621 -0.007649645 13 6 -0.008206389 -0.004829678 -0.007650630 14 1 0.000106658 -0.000000034 -0.000044445 15 1 -0.000926263 -0.000666042 -0.000123935 16 1 0.000076150 0.000000018 0.000169950 17 6 0.008758322 0.000473443 0.009669113 18 1 0.000756387 -0.000439624 0.000612076 19 6 0.008757715 -0.000473777 0.009668497 20 1 0.000756346 0.000439706 0.000611971 21 8 -0.003082105 0.000050616 -0.000725030 22 8 -0.003081648 -0.000050989 -0.000724330 23 1 -0.000925237 0.000664426 -0.000124669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009669113 RMS 0.003216456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0251750405 Current lowest Hessian eigenvalue = 0.0002248744 Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25580 NET REACTION COORDINATE UP TO THIS POINT = 3.34912 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648524 -0.731161 1.442949 2 6 0 0.648462 0.730991 1.443024 3 1 0 0.079685 -1.228001 2.225103 4 1 0 0.079580 1.227703 2.225226 5 6 0 2.140606 -0.771795 -0.562255 6 1 0 1.934460 -1.148853 -1.582366 7 1 0 3.168396 -1.126339 -0.323772 8 6 0 2.140553 0.771953 -0.562166 9 1 0 3.168313 1.126542 -0.323619 10 1 0 1.934404 1.149115 -1.582238 11 6 0 -2.387540 -0.000016 0.335642 12 6 0 -0.769301 -0.671773 -1.135387 13 6 0 -0.769305 0.671812 -1.135358 14 1 0 -2.200566 -0.000042 1.416626 15 1 0 -0.257344 1.450533 -1.657081 16 1 0 -3.438599 -0.000010 0.020037 17 6 0 1.219361 1.412947 0.437095 18 1 0 1.101455 2.489749 0.334045 19 6 0 1.219478 -1.412967 0.436950 20 1 0 1.101667 -2.489769 0.333795 21 8 0 -1.736627 1.167415 -0.244741 22 8 0 -1.736625 -1.167419 -0.244796 23 1 0 -0.257332 -1.450471 -1.657138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462152 0.000000 3 H 1.087286 2.184674 0.000000 4 H 2.184675 1.087285 2.455704 0.000000 5 C 2.499761 2.916505 3.496409 4.001983 0.000000 6 H 3.313704 3.786897 4.235950 4.856578 1.106931 7 H 3.102777 3.594623 4.005900 4.645395 1.113071 8 C 2.916503 2.499760 4.001981 3.496408 1.543748 9 H 3.594602 3.102763 4.645371 4.005885 2.171822 10 H 3.786910 3.313712 4.856594 4.235957 2.184669 11 C 3.313364 3.313302 3.341438 3.341332 4.680381 12 C 2.943055 3.259755 3.510421 3.952509 2.967498 13 C 3.259791 2.943063 3.952564 3.510434 3.298488 14 H 2.941520 2.941439 2.713128 2.712979 4.832943 15 H 3.897509 3.308909 4.728581 3.903265 3.447833 16 H 4.389059 4.389000 4.329966 4.329864 5.662353 17 C 2.436144 1.342715 3.386803 2.128574 2.573031 18 H 3.436433 2.127972 4.294388 2.492699 3.538482 19 C 1.342715 2.436145 2.128575 3.386804 1.502660 20 H 2.127972 3.436434 2.492699 4.294389 2.198575 21 O 3.484514 2.954262 3.890647 3.066428 4.346756 22 O 2.954274 3.484441 3.066439 3.890529 3.910270 23 H 3.308855 3.897466 3.903187 4.728517 2.722036 6 7 8 9 10 6 H 0.000000 7 H 1.762715 0.000000 8 C 2.184669 2.171821 0.000000 9 H 2.878238 2.252881 1.113071 0.000000 10 H 2.297967 2.878222 1.106931 1.762714 0.000000 11 C 4.866031 5.707175 4.680344 5.707123 4.866001 12 C 2.781676 4.046085 3.298511 4.404282 3.290187 13 C 3.290133 4.404260 2.967465 4.046051 2.781647 14 H 5.235662 5.755283 4.832898 5.755215 5.235621 15 H 3.400940 4.489285 2.721989 3.690287 2.213644 16 H 5.723399 6.711126 5.662316 6.711073 5.723368 17 C 3.339522 3.290232 1.502660 2.111664 2.158379 18 H 4.195945 4.216760 2.198577 2.561788 2.482589 19 C 2.158377 2.111666 2.573030 3.290217 3.339536 20 H 2.482594 2.561777 3.538482 4.216743 4.195963 21 O 4.542160 5.415423 3.910201 4.905744 3.907136 22 O 3.907211 4.905828 4.346768 5.415430 4.542195 23 H 2.213711 3.690330 3.447896 4.489355 3.401053 11 12 13 14 15 11 C 0.000000 12 C 2.287768 0.000000 13 C 2.287767 1.343584 0.000000 14 H 1.097034 3.002084 3.002085 0.000000 15 H 3.257725 2.244648 1.068038 3.915092 0.000000 16 H 1.097421 2.985200 2.985199 1.866330 3.877780 17 C 3.875112 3.282306 2.641341 3.827782 2.562742 18 H 4.286259 3.956536 2.993958 4.274854 2.625050 19 C 3.875213 2.641374 3.282333 3.827901 3.842604 20 H 4.286424 2.994015 3.956581 4.275044 4.619142 21 O 1.457198 2.260881 1.405181 2.082866 2.064737 22 O 1.457198 1.405181 2.260880 2.082866 3.322121 23 H 3.257726 1.068039 2.244650 3.915089 2.901004 16 17 18 19 20 16 H 0.000000 17 C 4.885384 0.000000 18 H 5.187445 1.088128 0.000000 19 C 4.885484 2.825914 3.905856 0.000000 20 H 5.187616 3.905856 4.979517 1.088128 0.000000 21 O 2.080792 3.043527 3.184065 3.982667 4.665363 22 O 2.080792 3.982601 4.665257 3.043619 3.184223 23 H 3.877784 3.842603 4.619139 2.562729 2.625039 21 22 23 21 O 0.000000 22 O 2.334833 0.000000 23 H 3.322124 2.064736 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8577919 1.0079944 0.9389038 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.7741017313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000087 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.415336394555E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002890 0.001874564 0.001815313 2 6 -0.000002527 -0.001874848 0.001815278 3 1 -0.000162249 -0.000001511 0.000063134 4 1 -0.000162247 0.000001501 0.000063181 5 6 0.001954516 -0.000073902 0.001290604 6 1 -0.000476745 0.000002358 0.000237391 7 1 0.000492493 -0.000023054 -0.000536516 8 6 0.001954788 0.000073875 0.001290841 9 1 0.000492643 0.000023114 -0.000536472 10 1 -0.000476701 -0.000002393 0.000237413 11 6 -0.001183063 -0.000000109 0.000884636 12 6 -0.007701504 -0.003607647 -0.006691603 13 6 -0.007701942 0.003607360 -0.006691411 14 1 0.000070815 0.000000016 0.000030862 15 1 -0.000538899 -0.000054854 -0.000419891 16 1 -0.000178493 -0.000000021 0.000208091 17 6 0.009012272 0.001885288 0.003904572 18 1 0.001085053 0.000345949 0.000702374 19 6 0.009011851 -0.001884848 0.003904055 20 1 0.001085016 -0.000345982 0.000702310 21 8 -0.003016728 -0.000167725 -0.000927520 22 8 -0.003016290 0.000167610 -0.000926945 23 1 -0.000539169 0.000055257 -0.000419696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009012272 RMS 0.002657487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25653 NET REACTION COORDINATE UP TO THIS POINT = 3.60565 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648677 -0.729728 1.444698 2 6 0 0.648616 0.729557 1.444773 3 1 0 0.077686 -1.228030 2.224412 4 1 0 0.077581 1.227732 2.224536 5 6 0 2.144623 -0.771882 -0.560046 6 1 0 1.922886 -1.147719 -1.577878 7 1 0 3.177012 -1.126733 -0.338351 8 6 0 2.144571 0.772040 -0.559957 9 1 0 3.176930 1.126936 -0.338197 10 1 0 1.922832 1.147980 -1.577750 11 6 0 -2.389482 -0.000016 0.336934 12 6 0 -0.781618 -0.674676 -1.145788 13 6 0 -0.781622 0.674715 -1.145759 14 1 0 -2.198074 -0.000041 1.417169 15 1 0 -0.273071 1.449797 -1.670381 16 1 0 -3.442265 -0.000010 0.026005 17 6 0 1.233377 1.415149 0.444891 18 1 0 1.131005 2.495146 0.353894 19 6 0 1.233493 -1.415169 0.444745 20 1 0 1.131216 -2.495165 0.353642 21 8 0 -1.740825 1.167339 -0.246178 22 8 0 -1.740821 -1.167343 -0.246232 23 1 0 -0.273058 -1.449734 -1.670438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459285 0.000000 3 H 1.087332 2.183105 0.000000 4 H 2.183105 1.087332 2.455762 0.000000 5 C 2.501725 2.917474 3.497644 4.003126 0.000000 6 H 3.306704 3.779464 4.227129 4.848327 1.107431 7 H 3.119191 3.608064 4.022914 4.660297 1.113954 8 C 2.917472 2.501724 4.003124 3.497642 1.543922 9 H 3.608043 3.119176 4.660273 4.022900 2.172644 10 H 3.779477 3.306712 4.848343 4.227137 2.184212 11 C 3.315121 3.315060 3.340286 3.340181 4.685985 12 C 2.959628 3.275431 3.521769 3.964401 2.985872 13 C 3.275467 2.959636 3.964456 3.521782 3.316416 14 H 2.938910 2.938830 2.709000 2.708852 4.833646 15 H 3.911990 3.327526 4.739536 3.916969 3.466113 16 H 4.391012 4.390954 4.327942 4.327841 5.670323 17 C 2.437619 1.346011 3.389501 2.130288 2.573591 18 H 3.438358 2.130732 4.297715 2.493058 3.540647 19 C 1.346011 2.437619 2.130288 3.389501 1.501194 20 H 2.130732 3.438358 2.493058 4.297716 2.198074 21 O 3.488215 2.959796 3.892119 3.068334 4.353826 22 O 2.959807 3.488142 3.068344 3.892001 3.918105 23 H 3.327473 3.911947 3.916891 4.739472 2.745475 6 7 8 9 10 6 H 0.000000 7 H 1.763434 0.000000 8 C 2.184212 2.172644 0.000000 9 H 2.878106 2.253669 1.113954 0.000000 10 H 2.295700 2.878089 1.107430 1.763433 0.000000 11 C 4.855949 5.719383 4.685949 5.719332 4.855920 12 C 2.779355 4.065348 3.316439 4.423586 3.289790 13 C 3.289735 4.423562 2.985840 4.065316 2.779328 14 H 5.222047 5.765659 4.833601 5.765592 5.222007 15 H 3.402627 4.507313 2.745430 3.712339 2.218482 16 H 5.716163 6.724365 5.670286 6.724313 5.716133 17 C 3.336961 3.294290 1.501194 2.115110 2.153556 18 H 4.198724 4.217031 2.198075 2.556716 2.484571 19 C 2.153554 2.115112 2.573591 3.294274 3.336976 20 H 2.484577 2.556706 3.540647 4.217014 4.198743 21 O 4.533839 5.427373 3.918037 4.918781 3.898184 22 O 3.898258 4.918863 4.353838 5.427380 4.533875 23 H 2.218547 3.712380 3.466176 4.507384 3.402740 11 12 13 14 15 11 C 0.000000 12 C 2.288855 0.000000 13 C 2.288854 1.349392 0.000000 14 H 1.097062 3.005034 3.005035 0.000000 15 H 3.257371 2.246598 1.065177 3.916712 0.000000 16 H 1.097738 2.984513 2.984511 1.866373 3.876010 17 C 3.890945 3.310262 2.671822 3.837049 2.597106 18 H 4.315083 3.994364 3.036621 4.294098 2.676168 19 C 3.891045 2.671853 3.310289 3.837167 3.866720 20 H 4.315247 3.036677 3.994408 4.294287 4.650958 21 O 1.457221 2.263272 1.404278 2.082925 2.064567 22 O 1.457221 1.404277 2.263270 2.082925 3.321432 23 H 3.257372 1.065178 2.246599 3.916709 2.899530 16 17 18 19 20 16 H 0.000000 17 C 4.903037 0.000000 18 H 5.219972 1.088647 0.000000 19 C 4.903135 2.830318 3.912713 0.000000 20 H 5.220141 3.912713 4.990311 1.088647 0.000000 21 O 2.081271 3.063472 3.220335 3.999161 4.692797 22 O 2.081271 3.999096 4.692692 3.063562 3.220490 23 H 3.876014 3.866719 4.650956 2.597092 2.676156 21 22 23 21 O 0.000000 22 O 2.334683 0.000000 23 H 3.321435 2.064567 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8510381 1.0012131 0.9339107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.2491658800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000190 0.000000 -0.000004 Rot= 1.000000 0.000000 -0.000125 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) = -0.430591064868E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001827703 -0.001974712 -0.001430001 2 6 0.001827806 0.001975001 -0.001429708 3 1 -0.000076617 -0.000042982 0.000016927 4 1 -0.000076592 0.000042970 0.000016928 5 6 0.002340495 0.000005700 0.000697406 6 1 -0.000253952 0.000075265 0.000161240 7 1 -0.000129371 0.000080291 -0.000416364 8 6 0.002340932 -0.000005652 0.000697611 9 1 -0.000129357 -0.000080309 -0.000416354 10 1 -0.000253915 -0.000075247 0.000161209 11 6 -0.000888782 -0.000000094 0.000646275 12 6 -0.007829319 0.004511753 -0.005522797 13 6 -0.007829491 -0.004511927 -0.005523115 14 1 0.000113409 0.000000021 -0.000000523 15 1 0.000152166 0.000810834 -0.000676715 16 1 -0.000025225 -0.000000029 0.000203981 17 6 0.006552277 -0.000121429 0.007194542 18 1 0.000762934 -0.000166961 0.000546375 19 6 0.006551873 0.000121164 0.007194105 20 1 0.000762859 0.000167002 0.000546394 21 8 -0.002946087 0.000074716 -0.000995653 22 8 -0.002945707 -0.000074899 -0.000995127 23 1 0.000151962 -0.000810476 -0.000676637 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829491 RMS 0.002608604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0049551681 Current lowest Hessian eigenvalue = 0.0002248736 Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 3.86252 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651499 -0.731191 1.444681 2 6 0 0.651437 0.731021 1.444756 3 1 0 0.076443 -1.227393 2.223613 4 1 0 0.076339 1.227096 2.223737 5 6 0 2.148384 -0.771798 -0.558301 6 1 0 1.915215 -1.147177 -1.573801 7 1 0 3.181991 -1.126797 -0.347593 8 6 0 2.148332 0.771957 -0.558211 9 1 0 3.181910 1.127001 -0.347438 10 1 0 1.915161 1.147438 -1.573673 11 6 0 -2.391410 -0.000016 0.338247 12 6 0 -0.795751 -0.671901 -1.157465 13 6 0 -0.795756 0.671940 -1.157436 14 1 0 -2.195205 -0.000041 1.417584 15 1 0 -0.278459 1.453470 -1.674428 16 1 0 -3.445280 -0.000011 0.031526 17 6 0 1.246516 1.415997 0.455730 18 1 0 1.151751 2.496804 0.368292 19 6 0 1.246632 -1.416016 0.455583 20 1 0 1.151961 -2.496823 0.368039 21 8 0 -1.745009 1.167322 -0.247802 22 8 0 -1.745005 -1.167326 -0.247855 23 1 0 -0.278451 -1.453403 -1.674489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462212 0.000000 3 H 1.087952 2.184633 0.000000 4 H 2.184634 1.087952 2.454489 0.000000 5 C 2.500851 2.917457 3.498507 4.003584 0.000000 6 H 3.298675 3.773122 4.219937 4.841480 1.107482 7 H 3.126042 3.614928 4.033069 4.668793 1.112998 8 C 2.917455 2.500850 4.003583 3.498506 1.543756 9 H 3.614907 3.126028 4.668769 4.033055 2.172114 10 H 3.773136 3.298684 4.841497 4.219945 2.183768 11 C 3.319353 3.319292 3.339365 3.339261 4.691394 12 C 2.978122 3.291519 3.535672 3.974828 3.006145 13 C 3.291555 2.978131 3.974883 3.535686 3.333362 14 H 2.939223 2.939143 2.704896 2.704747 4.833890 15 H 3.920001 3.334059 4.744229 3.920819 3.476654 16 H 4.394909 4.394851 4.325996 4.325896 5.677379 17 C 2.437722 1.342194 3.388509 2.128579 2.574504 18 H 3.439305 2.127694 4.297459 2.492258 3.540567 19 C 1.342194 2.437722 2.128579 3.388510 1.502044 20 H 2.127693 3.439306 2.492257 4.297459 2.196969 21 O 3.494581 2.966153 3.893615 3.070730 4.360631 22 O 2.966163 3.494508 3.070739 3.893497 3.925722 23 H 3.334009 3.919961 3.920743 4.744167 2.756807 6 7 8 9 10 6 H 0.000000 7 H 1.763157 0.000000 8 C 2.183768 2.172114 0.000000 9 H 2.877563 2.253799 1.112998 0.000000 10 H 2.294615 2.877547 1.107482 1.763157 0.000000 11 C 4.849631 5.727373 4.691358 5.727323 4.849603 12 C 2.783623 4.084758 3.333385 4.440043 3.291242 13 C 3.291186 4.440019 3.006115 4.084728 2.783599 14 H 5.211511 5.770585 4.833845 5.770519 5.211471 15 H 3.403776 4.515859 2.756758 3.720435 2.217155 16 H 5.712090 6.733060 5.677343 6.733010 5.712061 17 C 3.337066 3.295025 1.502044 2.115265 2.153529 18 H 4.199190 4.214837 2.196970 2.551504 2.484917 19 C 2.153527 2.115267 2.574504 3.295009 3.337081 20 H 2.484923 2.551494 3.540568 4.214820 4.199209 21 O 4.529063 5.435831 3.925655 4.928091 3.892965 22 O 3.893038 4.928172 4.360644 5.435839 4.529100 23 H 2.217224 3.720481 3.476720 4.515933 3.403891 11 12 13 14 15 11 C 0.000000 12 C 2.287948 0.000000 13 C 2.287948 1.343841 0.000000 14 H 1.097026 3.006782 3.006783 0.000000 15 H 3.260068 2.247676 1.070358 3.917543 0.000000 16 H 1.097597 2.980795 2.980794 1.866506 3.879645 17 C 3.905560 3.336550 2.706806 3.843926 2.620024 18 H 4.334629 4.020123 3.074208 4.305504 2.703100 19 C 3.905659 2.706835 3.336576 3.844043 3.885460 20 H 4.334791 3.074261 4.020166 4.305692 4.671465 21 O 1.457383 2.260822 1.404962 2.083008 2.065893 22 O 1.457383 1.404962 2.260821 2.083008 3.324822 23 H 3.260066 1.070355 2.247673 3.917540 2.906873 16 17 18 19 20 16 H 0.000000 17 C 4.919144 0.000000 18 H 5.242156 1.088472 0.000000 19 C 4.919241 2.832013 3.914944 0.000000 20 H 5.242322 3.914944 4.993627 1.088471 0.000000 21 O 2.081253 3.083183 3.246277 4.014760 4.711438 22 O 2.081252 4.014696 4.711336 3.083271 3.246429 23 H 3.879645 3.885461 4.671463 2.620015 2.703095 21 22 23 21 O 0.000000 22 O 2.334647 0.000000 23 H 3.324820 2.065891 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8461248 0.9945514 0.9291894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8238992964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000260 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.444706556632E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171544 0.001221788 0.001705272 2 6 0.000171772 -0.001222039 0.001705374 3 1 0.000079799 0.000072368 -0.000113975 4 1 0.000079829 -0.000072353 -0.000113971 5 6 0.001971849 -0.000036215 0.001087381 6 1 -0.000309628 0.000035523 0.000217431 7 1 0.000265413 -0.000032125 -0.000388205 8 6 0.001972216 0.000036221 0.001087585 9 1 0.000265432 0.000032153 -0.000388170 10 1 -0.000309582 -0.000035562 0.000217450 11 6 -0.001007030 -0.000000029 0.000766943 12 6 -0.005555712 -0.003452231 -0.005590108 13 6 -0.005554999 0.003453580 -0.005590364 14 1 0.000098907 0.000000001 -0.000016102 15 1 -0.001221520 -0.001064002 0.000082084 16 1 -0.000113417 -0.000000019 0.000231929 17 6 0.007292313 0.001387836 0.003158518 18 1 0.000843707 0.000119166 0.000572759 19 6 0.007291915 -0.001387501 0.003158213 20 1 0.000843670 -0.000119162 0.000572682 21 8 -0.003028059 -0.000175801 -0.001222393 22 8 -0.003027675 0.000175601 -0.001221916 23 1 -0.001220744 0.001062802 0.000081584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292313 RMS 0.002181746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25657 NET REACTION COORDINATE UP TO THIS POINT = 4.11909 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652335 -0.730246 1.446317 2 6 0 0.652274 0.730076 1.446392 3 1 0 0.076214 -1.227566 2.223038 4 1 0 0.076111 1.227269 2.223162 5 6 0 2.152942 -0.771804 -0.556058 6 1 0 1.905603 -1.145999 -1.569022 7 1 0 3.189609 -1.127432 -0.360176 8 6 0 2.152891 0.771963 -0.555967 9 1 0 3.189530 1.127637 -0.360019 10 1 0 1.905552 1.146260 -1.568894 11 6 0 -2.393386 -0.000016 0.339599 12 6 0 -0.807732 -0.674151 -1.167070 13 6 0 -0.807736 0.674192 -1.167041 14 1 0 -2.191287 -0.000041 1.417838 15 1 0 -0.300340 1.448141 -1.690803 16 1 0 -3.449205 -0.000012 0.039123 17 6 0 1.260448 1.417670 0.463770 18 1 0 1.179694 2.500553 0.387240 19 6 0 1.260563 -1.417690 0.463623 20 1 0 1.179903 -2.500572 0.386984 21 8 0 -1.750021 1.167173 -0.249927 22 8 0 -1.750017 -1.167177 -0.249980 23 1 0 -0.300323 -1.448082 -1.690857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460322 0.000000 3 H 1.087446 2.183435 0.000000 4 H 2.183435 1.087445 2.454835 0.000000 5 C 2.502609 2.918468 3.499127 4.004196 0.000000 6 H 3.291778 3.766061 4.211061 4.833229 1.107834 7 H 3.139894 3.626581 4.046758 4.681039 1.113337 8 C 2.918466 2.502608 4.004194 3.499126 1.543768 9 H 3.626560 3.139880 4.681015 4.046743 2.172745 10 H 3.766075 3.291787 4.833247 4.211070 2.183119 11 C 3.321818 3.321757 3.339632 3.339529 4.697548 12 C 2.994116 3.306608 3.546894 3.986258 3.024643 13 C 3.306643 2.994124 3.986312 3.546908 3.351092 14 H 2.936017 2.935937 2.701246 2.701098 4.833654 15 H 3.936302 3.356349 4.755980 3.938226 3.497770 16 H 4.397279 4.397222 4.324922 4.324823 5.686295 17 C 2.439005 1.344696 3.390385 2.129406 2.574955 18 H 3.440613 2.129452 4.299616 2.491939 3.541941 19 C 1.344696 2.439005 2.129406 3.390385 1.501085 20 H 2.129452 3.440613 2.491939 4.299616 2.196536 21 O 3.499822 2.973142 3.896853 3.074824 4.368806 22 O 2.973150 3.499749 3.074831 3.896735 3.934856 23 H 3.356293 3.936260 3.938144 4.755918 2.786329 6 7 8 9 10 6 H 0.000000 7 H 1.763612 0.000000 8 C 2.183119 2.172745 0.000000 9 H 2.877425 2.255069 1.113337 0.000000 10 H 2.292259 2.877408 1.107833 1.763611 0.000000 11 C 4.841221 5.738518 4.697513 5.738468 4.841194 12 C 2.783235 4.103082 3.351117 4.458237 3.292001 13 C 3.291943 4.458211 3.024613 4.103051 2.783211 14 H 5.197987 5.778096 4.833610 5.778030 5.197948 15 H 3.407430 4.536947 2.786290 3.748720 2.229788 16 H 5.707310 6.745693 5.686260 6.745643 5.707283 17 C 3.334797 3.298196 1.501085 2.117571 2.149778 18 H 4.201339 4.214340 2.196537 2.546122 2.487456 19 C 2.149777 2.117573 2.574955 3.298179 3.334812 20 H 2.487463 2.546111 3.541941 4.214322 4.201358 21 O 4.522650 5.447689 3.934790 4.940936 3.886300 22 O 3.886371 4.941015 4.368819 5.447697 4.522688 23 H 2.229845 3.748754 3.497833 4.537018 3.407545 11 12 13 14 15 11 C 0.000000 12 C 2.288844 0.000000 13 C 2.288844 1.348343 0.000000 14 H 1.097015 3.008388 3.008389 0.000000 15 H 3.255846 2.244074 1.063379 3.916192 0.000000 16 H 1.097743 2.981064 2.981064 1.866336 3.873647 17 C 3.921193 3.363439 2.736729 3.851575 2.660671 18 H 4.361424 4.055181 3.114685 4.321877 2.759770 19 C 3.921291 2.736760 3.363464 3.851691 3.910365 20 H 4.361584 3.114737 4.055222 4.322064 4.701133 21 O 1.457323 2.262638 1.404290 2.082917 2.063163 22 O 1.457323 1.404289 2.262638 2.082917 3.319250 23 H 3.255850 1.063384 2.244080 3.916192 2.896222 16 17 18 19 20 16 H 0.000000 17 C 4.936697 0.000000 18 H 5.272638 1.088583 0.000000 19 C 4.936793 2.835360 3.919821 0.000000 20 H 5.272802 3.919822 5.001125 1.088583 0.000000 21 O 2.081609 3.104035 3.281329 4.031660 4.737347 22 O 2.081609 4.031596 4.737246 3.104122 3.281477 23 H 3.873654 3.910365 4.701133 2.660653 2.759752 21 22 23 21 O 0.000000 22 O 2.334349 0.000000 23 H 3.319256 2.063164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8402594 0.9875633 0.9240620 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3272586221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000089 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.456997633198E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840262 -0.001406604 -0.000867653 2 6 0.001840456 0.001406905 -0.000867639 3 1 -0.000017009 -0.000047036 0.000032831 4 1 -0.000017015 0.000047043 0.000032875 5 6 0.002089097 -0.000022241 0.000744090 6 1 -0.000157387 0.000060780 0.000149264 7 1 -0.000046196 0.000029681 -0.000291767 8 6 0.002089352 0.000022227 0.000744259 9 1 -0.000046102 -0.000029664 -0.000291737 10 1 -0.000157342 -0.000060770 0.000149215 11 6 -0.000717039 -0.000000166 0.000647011 12 6 -0.006964705 0.004104432 -0.003901417 13 6 -0.006966276 -0.004106664 -0.003900983 14 1 0.000138518 0.000000016 0.000004435 15 1 0.000671947 0.001492966 -0.001024525 16 1 -0.000034226 -0.000000006 0.000195254 17 6 0.005215775 -0.000319923 0.005446686 18 1 0.000593304 -0.000115925 0.000418967 19 6 0.005215454 0.000319718 0.005446192 20 1 0.000593274 0.000115892 0.000418983 21 8 -0.002917494 0.000107994 -0.001130605 22 8 -0.002917165 -0.000107916 -0.001130239 23 1 0.000670520 -0.001490739 -0.001023498 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966276 RMS 0.002175646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0017762249 Current lowest Hessian eigenvalue = 0.0002248734 Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25666 NET REACTION COORDINATE UP TO THIS POINT = 4.37575 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655791 -0.731195 1.447065 2 6 0 0.655731 0.731025 1.447141 3 1 0 0.077676 -1.227508 2.223157 4 1 0 0.077573 1.227211 2.223281 5 6 0 2.157439 -0.771763 -0.553772 6 1 0 1.899612 -1.145260 -1.564407 7 1 0 3.195151 -1.127991 -0.368340 8 6 0 2.157388 0.771922 -0.553681 9 1 0 3.195073 1.128197 -0.368183 10 1 0 1.899561 1.145520 -1.564279 11 6 0 -2.395341 -0.000017 0.341188 12 6 0 -0.822089 -0.672201 -1.178373 13 6 0 -0.822095 0.672241 -1.178346 14 1 0 -2.186935 -0.000040 1.418245 15 1 0 -0.306669 1.452943 -1.696984 16 1 0 -3.452643 -0.000012 0.046210 17 6 0 1.273348 1.418185 0.473569 18 1 0 1.200384 2.501846 0.401455 19 6 0 1.273462 -1.418204 0.473421 20 1 0 1.200591 -2.501864 0.401199 21 8 0 -1.755158 1.167235 -0.252198 22 8 0 -1.755154 -1.167239 -0.252249 23 1 0 -0.306664 -1.452874 -1.697047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462221 0.000000 3 H 1.087594 2.184537 0.000000 4 H 2.184537 1.087594 2.454719 0.000000 5 C 2.501987 2.918416 3.499206 4.004218 0.000000 6 H 3.284434 3.759934 4.203790 4.826492 1.107862 7 H 3.146664 3.633259 4.055170 4.688579 1.112713 8 C 2.918414 2.501986 4.004216 3.499205 1.543685 9 H 3.633238 3.146650 4.688555 4.055157 2.172781 10 H 3.759949 3.284443 4.826509 4.203799 2.182567 11 C 3.326709 3.326648 3.341310 3.341207 4.703652 12 C 3.013393 3.323600 3.562071 3.998551 3.045920 13 C 3.323637 3.013404 3.998606 3.562087 3.369400 14 H 2.935389 2.935309 2.698708 2.698560 4.833011 15 H 3.947384 3.366437 4.764456 3.945514 3.511137 16 H 4.401847 4.401790 4.325390 4.325291 5.694611 17 C 2.439038 1.342193 3.389746 2.127873 2.575445 18 H 3.441284 2.127419 4.299668 2.490873 3.541882 19 C 1.342193 2.439038 2.127873 3.389746 1.501474 20 H 2.127419 3.441285 2.490873 4.299669 2.195626 21 O 3.507735 2.981680 3.901468 3.080665 4.377108 22 O 2.981687 3.507662 3.080671 3.901349 3.944071 23 H 3.366389 3.947345 3.945440 4.764395 2.800498 6 7 8 9 10 6 H 0.000000 7 H 1.763320 0.000000 8 C 2.182568 2.172780 0.000000 9 H 2.877113 2.256188 1.112713 0.000000 10 H 2.290780 2.877095 1.107862 1.763319 0.000000 11 C 4.836268 5.747117 4.703618 5.747069 4.836243 12 C 2.789348 4.123362 3.369424 4.476096 3.295515 13 C 3.295457 4.476071 3.045893 4.123336 2.789328 14 H 5.187254 5.781956 4.832967 5.781891 5.187216 15 H 3.411145 4.548545 2.800448 3.759437 2.231495 16 H 5.705463 6.755543 5.694577 6.755495 5.705437 17 C 3.334187 3.299265 1.501474 2.117939 2.149259 18 H 4.201775 4.212766 2.195627 2.541267 2.488489 19 C 2.149257 2.117941 2.575445 3.299249 3.334202 20 H 2.488496 2.541257 3.541882 4.212748 4.201794 21 O 4.519609 5.457757 3.944006 4.951744 3.883169 22 O 3.883240 4.951821 4.377121 5.457766 4.519648 23 H 2.231563 3.759484 3.511204 4.548622 3.411262 11 12 13 14 15 11 C 0.000000 12 C 2.288235 0.000000 13 C 2.288234 1.344442 0.000000 14 H 1.097034 3.009491 3.009491 0.000000 15 H 3.260029 2.247411 1.069648 3.918063 0.000000 16 H 1.097680 2.978466 2.978464 1.866680 3.879041 17 C 3.935492 3.389615 2.770584 3.857115 2.684951 18 H 4.380889 4.081768 3.151769 4.332116 2.788342 19 C 3.935588 2.770610 3.389639 3.857231 3.930771 20 H 4.381047 3.151817 4.081809 4.332302 4.723845 21 O 1.457538 2.260961 1.404769 2.083109 2.065711 22 O 1.457537 1.404769 2.260959 2.083108 3.324263 23 H 3.260025 1.069642 2.247405 3.918059 2.905817 16 17 18 19 20 16 H 0.000000 17 C 4.952667 0.000000 18 H 5.294918 1.088506 0.000000 19 C 4.952762 2.836389 3.921391 0.000000 20 H 5.295080 3.921392 5.003710 1.088506 0.000000 21 O 2.081578 3.124350 3.308123 4.047661 4.756645 22 O 2.081578 4.047598 4.756544 3.124435 3.308270 23 H 3.879038 3.930774 4.723845 2.684945 2.788339 21 22 23 21 O 0.000000 22 O 2.334473 0.000000 23 H 3.324258 2.065708 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8353045 0.9804867 0.9189395 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8601490303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000362 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000075 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) = -0.468531238486E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835421 0.000723033 0.001113070 2 6 0.000835523 -0.000723207 0.001113360 3 1 -0.000025026 0.000012615 0.000038511 4 1 -0.000024979 -0.000012635 0.000038483 5 6 0.001898231 0.000001331 0.000956184 6 1 -0.000208876 0.000015252 0.000158328 7 1 0.000196246 -0.000006711 -0.000261283 8 6 0.001898605 -0.000001276 0.000956381 9 1 0.000196242 0.000006702 -0.000261265 10 1 -0.000208859 -0.000015253 0.000158352 11 6 -0.000783686 0.000000062 0.000661294 12 6 -0.004563496 -0.002240927 -0.004334101 13 6 -0.004561790 0.002243501 -0.004334779 14 1 0.000118736 0.000000003 -0.000040803 15 1 -0.001000788 -0.000847036 0.000096874 16 1 -0.000077663 -0.000000032 0.000241476 17 6 0.005518619 0.000716244 0.002721986 18 1 0.000633926 0.000062275 0.000429390 19 6 0.005518291 -0.000716085 0.002721952 20 1 0.000633850 -0.000062195 0.000429338 21 8 -0.002914820 -0.000137075 -0.001349465 22 8 -0.002914483 0.000136732 -0.001349068 23 1 -0.000999223 0.000844681 0.000095783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518619 RMS 0.001731044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25567 NET REACTION COORDINATE UP TO THIS POINT = 4.63143 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658509 -0.730777 1.448764 2 6 0 0.658449 0.730607 1.448840 3 1 0 0.077458 -1.227150 2.223173 4 1 0 0.077356 1.226853 2.223298 5 6 0 2.162727 -0.771748 -0.551276 6 1 0 1.892641 -1.144513 -1.559348 7 1 0 3.202406 -1.128366 -0.378019 8 6 0 2.162677 0.771907 -0.551185 9 1 0 3.202329 1.128572 -0.377860 10 1 0 1.892592 1.144773 -1.559219 11 6 0 -2.397424 -0.000017 0.342787 12 6 0 -0.835041 -0.673386 -1.188115 13 6 0 -0.835044 0.673427 -1.188086 14 1 0 -2.181597 -0.000040 1.418370 15 1 0 -0.325406 1.449868 -1.710360 16 1 0 -3.456865 -0.000013 0.055305 17 6 0 1.287004 1.419158 0.481934 18 1 0 1.224465 2.503999 0.417684 19 6 0 1.287118 -1.419177 0.481786 20 1 0 1.224671 -2.504017 0.417427 21 8 0 -1.761289 1.167092 -0.255093 22 8 0 -1.761284 -1.167096 -0.255144 23 1 0 -0.325385 -1.449812 -1.710412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461384 0.000000 3 H 1.087987 2.184023 0.000000 4 H 2.184023 1.087986 2.454003 0.000000 5 C 2.502900 2.918970 3.500471 4.005176 0.000000 6 H 3.277651 3.753464 4.196329 4.819444 1.108201 7 H 3.156996 3.642102 4.067094 4.698919 1.112711 8 C 2.918968 2.502899 4.005175 3.500470 1.543655 9 H 3.642081 3.156982 4.698895 4.067080 2.173031 10 H 3.753480 3.277661 4.819463 4.196338 2.182195 11 C 3.331055 3.330995 3.341669 3.341567 4.710615 12 C 3.031026 3.339947 3.574381 4.010127 3.066244 13 C 3.339981 3.031035 4.010180 3.574395 3.388317 14 H 2.932763 2.932684 2.693851 2.693705 4.831996 15 H 3.962748 3.386126 4.775082 3.960507 3.531269 16 H 4.405910 4.405854 4.323997 4.323900 5.704675 17 C 2.439669 1.343164 3.390849 2.128985 2.575749 18 H 3.441977 2.128045 4.300801 2.491426 3.542561 19 C 1.343164 2.439670 2.128985 3.390849 1.501023 20 H 2.128044 3.441977 2.491426 4.300801 2.195242 21 O 3.515744 2.991495 3.905789 3.086521 4.386881 22 O 2.991500 3.515671 3.086524 3.905671 3.954978 23 H 3.386067 3.962704 3.960423 4.775019 2.827378 6 7 8 9 10 6 H 0.000000 7 H 1.763883 0.000000 8 C 2.182195 2.173030 0.000000 9 H 2.877170 2.256938 1.112711 0.000000 10 H 2.289285 2.877152 1.108201 1.763882 0.000000 11 C 4.830388 5.757676 4.710581 5.757628 4.830364 12 C 2.792852 4.142975 3.388343 4.494878 3.299001 13 C 3.298940 4.494849 3.066215 4.142946 2.792831 14 H 5.174556 5.786849 4.831952 5.786784 5.174520 15 H 3.416628 4.568138 2.827345 3.784667 2.243980 16 H 5.703875 6.768074 5.704642 6.768027 5.703851 17 C 3.332571 3.301236 1.501023 2.119471 2.146702 18 H 4.203183 4.211825 2.195243 2.537052 2.490389 19 C 2.146701 2.119472 2.575749 3.301219 3.332588 20 H 2.490396 2.537042 3.542561 4.211806 4.203203 21 O 4.516171 5.470147 3.954915 4.965286 3.879703 22 O 3.879771 4.965361 4.386894 5.470155 4.516211 23 H 2.244029 3.784694 3.531330 4.568208 3.416746 11 12 13 14 15 11 C 0.000000 12 C 2.288696 0.000000 13 C 2.288696 1.346814 0.000000 14 H 1.097024 3.010045 3.010046 0.000000 15 H 3.257428 2.245145 1.065533 3.916201 0.000000 16 H 1.097752 2.978839 2.978840 1.866616 3.876307 17 C 3.950751 3.416267 2.801458 3.862930 2.721574 18 H 4.403838 4.112899 3.189211 4.344289 2.835818 19 C 3.950847 2.801488 3.416290 3.863046 3.954385 20 H 4.403994 3.189261 4.112937 4.344473 4.750097 21 O 1.457487 2.261819 1.404319 2.083107 2.063862 22 O 1.457488 1.404318 2.261820 2.083106 3.320828 23 H 3.257434 1.065542 2.245155 3.916202 2.899680 16 17 18 19 20 16 H 0.000000 17 C 4.969944 0.000000 18 H 5.321301 1.088540 0.000000 19 C 4.970039 2.838335 3.924200 0.000000 20 H 5.321460 3.924200 5.008015 1.088540 0.000000 21 O 2.081695 3.146242 3.339862 4.065042 4.779673 22 O 2.081695 4.064979 4.779575 3.146326 3.340005 23 H 3.876317 3.954385 4.750100 2.721550 2.835792 21 22 23 21 O 0.000000 22 O 2.334188 0.000000 23 H 3.320837 2.063865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8301184 0.9730389 0.9134207 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3584418492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000137 0.000000 0.000082 Rot= 1.000000 0.000000 -0.000112 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) = -0.478744631113E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001433550 -0.000536978 0.000181382 2 6 0.001433778 0.000537137 0.000181140 3 1 0.000168784 0.000032677 -0.000111083 4 1 0.000168750 -0.000032625 -0.000111002 5 6 0.001883050 -0.000006728 0.000818177 6 1 -0.000101267 0.000046053 0.000167722 7 1 0.000081751 0.000000665 -0.000218098 8 6 0.001883157 0.000006645 0.000818234 9 1 0.000081855 -0.000000624 -0.000218046 10 1 -0.000101199 -0.000046071 0.000167667 11 6 -0.000651962 -0.000000266 0.000560557 12 6 -0.005138612 0.001895395 -0.003178880 13 6 -0.005141350 -0.001899101 -0.003177965 14 1 0.000144246 0.000000024 -0.000026060 15 1 0.000091465 0.000655240 -0.000615794 16 1 -0.000044653 0.000000004 0.000226496 17 6 0.004175247 -0.000074327 0.003474449 18 1 0.000516390 -0.000024413 0.000354616 19 6 0.004174912 0.000074409 0.003473832 20 1 0.000516423 0.000024251 0.000354626 21 8 -0.002831831 0.000065933 -0.001254047 22 8 -0.002831646 -0.000065574 -0.001253774 23 1 0.000089160 -0.000651725 -0.000614151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141350 RMS 0.001593151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25711 NET REACTION COORDINATE UP TO THIS POINT = 4.88853 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662731 -0.731122 1.450398 2 6 0 0.662672 0.730952 1.450473 3 1 0 0.081592 -1.227485 2.223941 4 1 0 0.081489 1.227187 2.224067 5 6 0 2.168234 -0.771710 -0.548406 6 1 0 1.888371 -1.143753 -1.554112 7 1 0 3.208995 -1.128976 -0.385134 8 6 0 2.168185 0.771869 -0.548315 9 1 0 3.208920 1.129181 -0.384976 10 1 0 1.888323 1.144013 -1.553984 11 6 0 -2.399578 -0.000017 0.344504 12 6 0 -0.849210 -0.672506 -1.198695 13 6 0 -0.849217 0.672545 -1.198669 14 1 0 -2.175846 -0.000040 1.418505 15 1 0 -0.337195 1.451698 -1.719945 16 1 0 -3.460967 -0.000014 0.064394 17 6 0 1.299754 1.419529 0.490619 18 1 0 1.244911 2.505077 0.431459 19 6 0 1.299866 -1.419547 0.490469 20 1 0 1.245115 -2.505094 0.431200 21 8 0 -1.767718 1.167142 -0.258177 22 8 0 -1.767713 -1.167147 -0.258227 23 1 0 -0.337198 -1.451621 -1.720013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462074 0.000000 3 H 1.087414 2.184349 0.000000 4 H 2.184349 1.087414 2.454672 0.000000 5 C 2.502679 2.918943 3.499674 4.004585 0.000000 6 H 3.271014 3.747584 4.188693 4.812568 1.108235 7 H 3.164004 3.648636 4.074019 4.705393 1.112421 8 C 2.918942 2.502679 4.004584 3.499674 1.543578 9 H 3.648616 3.163991 4.705370 4.074007 2.173275 10 H 3.747601 3.271025 4.812587 4.188703 2.181634 11 C 3.336953 3.336893 3.345917 3.345816 4.717808 12 C 3.050753 3.357614 3.590102 4.023722 3.088315 13 C 3.357651 3.050766 4.023776 3.590120 3.407892 14 H 2.931386 2.931306 2.692838 2.692690 4.830657 15 H 3.976887 3.401582 4.786193 3.972522 3.548693 16 H 4.411396 4.411341 4.326668 4.326570 5.714801 17 C 2.439728 1.342137 3.390428 2.127441 2.575919 18 H 3.442405 2.127184 4.300967 2.489979 3.542597 19 C 1.342137 2.439727 2.127441 3.390429 1.501006 20 H 2.127184 3.442405 2.489979 4.300968 2.194630 21 O 3.525581 3.002756 3.913451 3.095918 4.397170 22 O 3.002761 3.525508 3.095921 3.913332 3.966390 23 H 3.401542 3.976852 3.972455 4.786134 2.848181 6 7 8 9 10 6 H 0.000000 7 H 1.763740 0.000000 8 C 2.181635 2.173274 0.000000 9 H 2.876971 2.258157 1.112421 0.000000 10 H 2.287766 2.876953 1.108234 1.763739 0.000000 11 C 4.826943 5.767409 4.717774 5.767363 4.826920 12 C 2.800490 4.164045 3.407915 4.514049 3.304551 13 C 3.304491 4.514023 3.088291 4.164024 2.800475 14 H 5.163563 5.790002 4.830614 5.789938 5.163527 15 H 3.423012 4.584437 2.848125 3.802775 2.252808 16 H 5.704658 6.779752 5.714768 6.779706 5.704634 17 C 3.331338 3.302578 1.501007 2.120349 2.145396 18 H 4.203628 4.210794 2.194630 2.533177 2.491678 19 C 2.145394 2.120351 2.575918 3.302561 3.331353 20 H 2.491685 2.533166 3.542597 4.210776 4.203648 21 O 4.515160 5.482331 3.966328 4.978398 3.878955 22 O 3.879022 4.978472 4.397184 5.482341 4.515201 23 H 2.252879 3.802827 3.548765 4.584520 3.423131 11 12 13 14 15 11 C 0.000000 12 C 2.288525 0.000000 13 C 2.288524 1.345051 0.000000 14 H 1.097057 3.010301 3.010301 0.000000 15 H 3.259271 2.246354 1.068165 3.916382 0.000000 16 H 1.097729 2.978073 2.978070 1.866856 3.879341 17 C 3.965037 3.442156 2.833683 3.867292 2.750861 18 H 4.423275 4.140021 3.225037 4.353326 2.870750 19 C 3.965130 2.833703 3.442179 3.867405 3.976173 20 H 4.423428 3.225080 4.140059 4.353510 4.773609 21 O 1.457646 2.261092 1.404563 2.083301 2.064978 22 O 1.457645 1.404563 2.261090 2.083300 3.322853 23 H 3.259263 1.068152 2.246340 3.916377 2.903320 16 17 18 19 20 16 H 0.000000 17 C 4.986105 0.000000 18 H 5.343735 1.088541 0.000000 19 C 4.986196 2.839076 3.925452 0.000000 20 H 5.343893 3.925453 5.010171 1.088542 0.000000 21 O 2.081681 3.167615 3.367729 4.081851 4.799764 22 O 2.081681 4.081791 4.799666 3.167694 3.367870 23 H 3.879331 3.976181 4.773611 2.750862 2.870756 21 22 23 21 O 0.000000 22 O 2.334289 0.000000 23 H 3.322842 2.064974 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8253252 0.9654489 0.9078004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.8598146829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000364 0.000000 0.000189 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) = -0.487956014778E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001271187 0.000304005 0.000774252 2 6 0.001271288 -0.000303991 0.000774721 3 1 -0.000064640 -0.000025538 0.000131181 4 1 -0.000064540 0.000025475 0.000131069 5 6 0.001797789 0.000012697 0.000847867 6 1 -0.000115712 0.000015547 0.000121501 7 1 0.000146627 -0.000002003 -0.000169656 8 6 0.001798264 -0.000012503 0.000848150 9 1 0.000146529 0.000001946 -0.000169676 10 1 -0.000115719 -0.000015525 0.000121598 11 6 -0.000649093 0.000000280 0.000510803 12 6 -0.003901262 -0.000907421 -0.003110614 13 6 -0.003897448 0.000912730 -0.003112025 14 1 0.000141162 -0.000000020 -0.000059154 15 1 -0.000604391 -0.000320653 -0.000123718 16 1 -0.000057783 -0.000000041 0.000253045 17 6 0.003979182 0.000304906 0.002190394 18 1 0.000507942 0.000035899 0.000342107 19 6 0.003979095 -0.000305170 0.002190690 20 1 0.000507791 -0.000035657 0.000342020 21 8 -0.002737802 -0.000076012 -0.001354397 22 8 -0.002737334 0.000075355 -0.001354193 23 1 -0.000601130 0.000315695 -0.000125965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979182 RMS 0.001355363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25724 NET REACTION COORDINATE UP TO THIS POINT = 5.14578 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667240 -0.730992 1.452554 2 6 0 0.667181 0.730822 1.452631 3 1 0 0.082788 -1.226973 2.224875 4 1 0 0.082688 1.226675 2.225001 5 6 0 2.174309 -0.771688 -0.545520 6 1 0 1.884276 -1.143038 -1.548865 7 1 0 3.216099 -1.129453 -0.392047 8 6 0 2.174260 0.771847 -0.545428 9 1 0 3.216023 1.129660 -0.391884 10 1 0 1.884231 1.143299 -1.548736 11 6 0 -2.401823 -0.000016 0.346199 12 6 0 -0.862745 -0.672970 -1.208282 13 6 0 -0.862744 0.673013 -1.208251 14 1 0 -2.169143 -0.000041 1.418331 15 1 0 -0.353994 1.450517 -1.732018 16 1 0 -3.465542 -0.000014 0.074954 17 6 0 1.312591 1.419996 0.498573 18 1 0 1.266196 2.506332 0.445635 19 6 0 1.312706 -1.420016 0.498426 20 1 0 1.266400 -2.506349 0.445376 21 8 0 -1.774914 1.167057 -0.261788 22 8 0 -1.774906 -1.167062 -0.261839 23 1 0 -0.353955 -1.450475 -1.732056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461814 0.000000 3 H 1.088146 2.184224 0.000000 4 H 2.184225 1.088145 2.453648 0.000000 5 C 2.503041 2.919174 3.500976 4.005511 0.000000 6 H 3.264885 3.741878 4.182526 4.806592 1.108477 7 H 3.171436 3.655194 4.083556 4.713655 1.112150 8 C 2.919173 2.503040 4.005511 3.500975 1.543534 9 H 3.655171 3.171420 4.713630 4.083539 2.173452 10 H 3.741895 3.264896 4.806612 4.182535 2.181229 11 C 3.343276 3.343217 3.347855 3.347755 4.725634 12 C 3.069897 3.375168 3.603820 4.036079 3.110095 13 C 3.375199 3.069903 4.036129 3.603832 3.427837 14 H 2.929254 2.929176 2.688320 2.688176 4.828843 15 H 3.992919 3.420928 4.797576 3.987330 3.569073 16 H 4.417239 4.417184 4.326457 4.326362 5.726114 17 C 2.439940 1.342289 3.391014 2.128518 2.576075 18 H 3.442804 2.127274 4.301594 2.490854 3.542946 19 C 1.342290 2.439941 2.128519 3.391015 1.500837 20 H 2.127274 3.442804 2.490855 4.301594 2.194362 21 O 3.536336 3.015520 3.919940 3.104571 4.408582 22 O 3.015523 3.536263 3.104572 3.919823 3.979082 23 H 3.420853 3.992869 3.987229 4.797509 2.874149 6 7 8 9 10 6 H 0.000000 7 H 1.764133 0.000000 8 C 2.181229 2.173452 0.000000 9 H 2.877032 2.259113 1.112149 0.000000 10 H 2.286337 2.877013 1.108476 1.764132 0.000000 11 C 4.823734 5.777688 4.725601 5.777640 4.823713 12 C 2.807683 4.184684 3.427867 4.533468 3.310682 13 C 3.310616 4.533436 3.110064 4.184654 2.807663 14 H 5.151786 5.792570 4.828800 5.792505 5.151752 15 H 3.430732 4.604056 2.874137 3.826739 2.266633 16 H 5.706474 6.792499 5.726082 6.792453 5.706453 17 C 3.329860 3.303973 1.500836 2.121382 2.143550 18 H 4.204516 4.209841 2.194362 2.529524 2.493459 19 C 2.143550 2.121385 2.576076 3.303954 3.329879 20 H 2.493468 2.529515 3.542947 4.209822 4.204537 21 O 4.514729 5.495556 3.979022 4.992772 3.878935 22 O 3.878998 4.992845 4.408594 5.495563 4.514771 23 H 2.266661 3.826743 3.569127 4.604117 3.430852 11 12 13 14 15 11 C 0.000000 12 C 2.288676 0.000000 13 C 2.288678 1.345983 0.000000 14 H 1.097090 3.009752 3.009753 0.000000 15 H 3.258318 2.245512 1.066616 3.914535 0.000000 16 H 1.097758 2.978946 2.978949 1.866899 3.879551 17 C 3.979513 3.467845 2.864144 3.871038 2.784596 18 H 4.443651 4.168428 3.260182 4.362293 2.912376 19 C 3.979610 2.864178 3.467867 3.871153 3.999091 20 H 4.443804 3.260233 4.168463 4.362474 4.798282 21 O 1.457644 2.261328 1.404252 2.083347 2.064204 22 O 1.457646 1.404250 2.261330 2.083347 3.321466 23 H 3.258334 1.066640 2.245538 3.914538 2.900992 16 17 18 19 20 16 H 0.000000 17 C 5.002643 0.000000 18 H 5.367357 1.088614 0.000000 19 C 5.002738 2.840012 3.926978 0.000000 20 H 5.367513 3.926977 5.012681 1.088613 0.000000 21 O 2.081748 3.189798 3.397418 4.099301 4.821160 22 O 2.081749 4.099236 4.821063 3.189880 3.397556 23 H 3.879574 3.999085 4.798285 2.784552 2.912323 21 22 23 21 O 0.000000 22 O 2.334119 0.000000 23 H 3.321488 2.064210 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206085 0.9576463 0.9019314 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.3449574928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000224 0.000000 0.000164 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) = -0.496187425970E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230733 -0.000165697 0.000655238 2 6 0.001230633 0.000165383 0.000654769 3 1 0.000238198 0.000055506 -0.000118854 4 1 0.000238021 -0.000055376 -0.000118577 5 6 0.001644577 0.000014076 0.000798764 6 1 -0.000049968 0.000024166 0.000130583 7 1 0.000177690 -0.000019685 -0.000139047 8 6 0.001644277 -0.000014555 0.000798573 9 1 0.000178113 0.000019841 -0.000138918 10 1 -0.000049888 -0.000024181 0.000130275 11 6 -0.000600117 -0.000000684 0.000448008 12 6 -0.003816443 0.000717103 -0.002520137 13 6 -0.003823819 -0.000726929 -0.002517684 14 1 0.000147067 0.000000071 -0.000061362 15 1 -0.000186577 0.000238658 -0.000383028 16 1 -0.000035033 0.000000033 0.000244325 17 6 0.003252868 0.000092459 0.002229742 18 1 0.000422784 -0.000017788 0.000280198 19 6 0.003252076 -0.000091435 0.002228770 20 1 0.000422982 0.000017334 0.000280310 21 8 -0.002662595 0.000042539 -0.001251779 22 8 -0.002662951 -0.000041501 -0.001251303 23 1 -0.000192626 -0.000229335 -0.000378868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823819 RMS 0.001227114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.40347 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672400 -0.731082 1.454921 2 6 0 0.672340 0.730913 1.454996 3 1 0 0.089316 -1.227451 2.226787 4 1 0 0.089212 1.227153 2.226913 5 6 0 2.180574 -0.771651 -0.542269 6 1 0 1.881945 -1.142312 -1.543443 7 1 0 3.223437 -1.130059 -0.397722 8 6 0 2.180527 0.771809 -0.542178 9 1 0 3.223368 1.130265 -0.397565 10 1 0 1.881898 1.142570 -1.543316 11 6 0 -2.404155 -0.000019 0.347912 12 6 0 -0.876601 -0.672644 -1.218117 13 6 0 -0.876616 0.672679 -1.218095 14 1 0 -2.161953 -0.000038 1.418004 15 1 0 -0.368659 1.451253 -1.743115 16 1 0 -3.470159 -0.000015 0.085898 17 6 0 1.324792 1.420273 0.506302 18 1 0 1.285545 2.507072 0.458386 19 6 0 1.324896 -1.420289 0.506147 20 1 0 1.285744 -2.507088 0.458124 21 8 0 -1.782459 1.167096 -0.265602 22 8 0 -1.782453 -1.167101 -0.265648 23 1 0 -0.368700 -1.451144 -1.743213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461995 0.000000 3 H 1.087265 2.184208 0.000000 4 H 2.184209 1.087267 2.454604 0.000000 5 C 2.502999 2.919167 3.499827 4.004670 0.000000 6 H 3.259186 3.736676 4.175572 4.800400 1.108565 7 H 3.177933 3.661130 4.089040 4.718954 1.112167 8 C 2.919166 2.502999 4.004668 3.499829 1.543460 9 H 3.661114 3.177925 4.718933 4.089035 2.173854 10 H 3.736694 3.259197 4.800419 4.175584 2.180720 11 C 3.350390 3.350331 3.354721 3.354619 4.733664 12 C 3.089976 3.393335 3.620521 4.050957 3.132553 13 C 3.393377 3.089996 4.051016 3.620545 3.448077 14 H 2.927344 2.927264 2.688658 2.688507 4.826551 15 H 4.009217 3.439547 4.810958 4.002622 3.589139 16 H 4.423740 4.423685 4.331266 4.331166 5.737664 17 C 2.440046 1.341988 3.390710 2.127077 2.576120 18 H 3.443061 2.126968 4.301728 2.489395 3.542938 19 C 1.341987 2.440043 2.127075 3.390708 1.500697 20 H 2.126968 3.443061 2.489393 4.301728 2.193912 21 O 3.548184 3.029316 3.930572 3.117593 4.420510 22 O 3.029319 3.548110 3.117594 3.930451 3.992303 23 H 3.439541 4.009199 4.002589 4.810910 2.898754 6 7 8 9 10 6 H 0.000000 7 H 1.764208 0.000000 8 C 2.180721 2.173852 0.000000 9 H 2.876988 2.260324 1.112170 0.000000 10 H 2.284882 2.876970 1.108566 1.764210 0.000000 11 C 4.822106 5.788156 4.733633 5.788116 4.822085 12 C 2.817091 4.206256 3.448096 4.553408 3.318143 13 C 3.318087 4.553385 3.132541 4.206248 2.817085 14 H 5.140823 5.794500 4.826509 5.794441 5.140787 15 H 3.439720 4.623463 2.898662 3.849181 2.280397 16 H 5.710045 6.805521 5.737633 6.805481 5.710022 17 C 3.328471 3.305496 1.500699 2.122656 2.142060 18 H 4.204880 4.209165 2.193914 2.526541 2.494857 19 C 2.142053 2.122656 2.576117 3.305482 3.328482 20 H 2.494862 2.526526 3.542937 4.209148 4.204897 21 O 4.515983 5.509390 3.992242 5.007701 3.880807 22 O 3.880875 5.007769 4.420526 5.509404 4.516025 23 H 2.280502 3.849272 3.589229 4.623569 3.439840 11 12 13 14 15 11 C 0.000000 12 C 2.288732 0.000000 13 C 2.288728 1.345322 0.000000 14 H 1.097159 3.008930 3.008929 0.000000 15 H 3.259114 2.246011 1.067635 3.913415 0.000000 16 H 1.097732 2.979837 2.979828 1.867059 3.882108 17 C 3.993415 3.492858 2.894589 3.873742 2.815780 18 H 4.462240 4.194774 3.294014 4.369405 2.949195 19 C 3.993498 2.894590 3.492876 3.873850 4.021574 20 H 4.462387 3.294041 4.194809 4.369586 4.821926 21 O 1.457759 2.261085 1.404366 2.083445 2.064611 22 O 1.457755 1.404370 2.261081 2.083445 3.322274 23 H 3.259086 1.067591 2.245963 3.913407 2.902397 16 17 18 19 20 16 H 0.000000 17 C 5.018517 0.000000 18 H 5.388965 1.088562 0.000000 19 C 5.018599 2.840562 3.927848 0.000000 20 H 5.389116 3.927851 5.014160 1.088564 0.000000 21 O 2.081833 3.211689 3.425250 4.116529 4.841206 22 O 2.081832 4.116478 4.841114 3.211758 3.425382 23 H 3.882070 4.021601 4.821933 2.815820 2.949252 21 22 23 21 O 0.000000 22 O 2.334197 0.000000 23 H 3.322232 2.064601 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160210 0.9497656 0.8959673 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.8254694914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000400 0.000001 0.000211 Rot= 1.000000 0.000000 -0.000101 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) = -0.503565867732E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001474220 0.000105257 0.000601012 2 6 0.001475288 -0.000103970 0.000601580 3 1 -0.000105302 -0.000054379 0.000203829 4 1 -0.000104858 0.000054141 0.000203226 5 6 0.001619681 0.000005703 0.000725725 6 1 -0.000040875 0.000011385 0.000087219 7 1 0.000083952 0.000008716 -0.000082583 8 6 0.001620938 -0.000004442 0.000726389 9 1 0.000082857 -0.000009113 -0.000082778 10 1 -0.000040849 -0.000011392 0.000088098 11 6 -0.000550974 0.000001229 0.000403383 12 6 -0.003196855 -0.000313015 -0.002309699 13 6 -0.003183009 0.000331406 -0.002314361 14 1 0.000139104 -0.000000115 -0.000082467 15 1 -0.000427360 -0.000150391 -0.000159432 16 1 -0.000024930 -0.000000105 0.000241351 17 6 0.002936953 0.000102283 0.001687408 18 1 0.000379572 0.000027865 0.000250363 19 6 0.002938296 -0.000104887 0.001688439 20 1 0.000379056 -0.000027051 0.000250043 21 8 -0.002520162 -0.000047260 -0.001279564 22 8 -0.002518648 0.000045197 -0.001280104 23 1 -0.000416094 0.000132938 -0.000167074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196855 RMS 0.001097935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 5.66121 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678333 -0.731107 1.457590 2 6 0 0.678278 0.730937 1.457668 3 1 0 0.091536 -1.226774 2.228618 4 1 0 0.091447 1.226480 2.228744 5 6 0 2.187193 -0.771638 -0.539112 6 1 0 1.880506 -1.141757 -1.538143 7 1 0 3.230397 -1.130405 -0.401979 8 6 0 2.187146 0.771798 -0.539017 9 1 0 3.230315 1.130612 -0.401799 10 1 0 1.880473 1.142023 -1.538008 11 6 0 -2.406541 -0.000014 0.349617 12 6 0 -0.890205 -0.672780 -1.227310 13 6 0 -0.890188 0.672831 -1.227270 14 1 0 -2.154119 -0.000044 1.417416 15 1 0 -0.385211 1.450533 -1.754882 16 1 0 -3.474982 -0.000016 0.097745 17 6 0 1.336819 1.420471 0.513622 18 1 0 1.304578 2.507785 0.470790 19 6 0 1.336945 -1.420498 0.513484 20 1 0 1.304785 -2.507805 0.470533 21 8 0 -1.790567 1.167044 -0.269799 22 8 0 -1.790556 -1.167048 -0.269854 23 1 0 -0.385090 -1.450559 -1.754855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462044 0.000000 3 H 1.088347 2.184322 0.000000 4 H 2.184322 1.088344 2.453254 0.000000 5 C 2.503022 2.919193 3.501322 4.005703 0.000000 6 H 3.253962 3.731919 4.170866 4.795697 1.108651 7 H 3.182839 3.665542 4.096556 4.725317 1.111663 8 C 2.919192 2.503019 4.005705 3.501313 1.543436 9 H 3.665507 3.182806 4.725282 4.096516 2.173824 10 H 3.731938 3.253973 4.795723 4.170872 2.180359 11 C 3.358356 3.358299 3.357972 3.357879 4.742113 12 C 3.110049 3.411695 3.635129 4.063882 3.154959 13 C 3.411712 3.110041 4.063920 3.635130 3.468476 14 H 2.925552 2.925479 2.684378 2.684247 4.823936 15 H 4.026247 3.459669 4.823229 4.018294 3.610181 16 H 4.430993 4.430942 4.331929 4.331842 5.749888 17 C 2.440075 1.341774 3.391142 2.128433 2.576185 18 H 3.443309 2.126821 4.302134 2.490750 3.543096 19 C 1.341777 2.440082 2.128440 3.391147 1.500633 20 H 2.126823 3.443311 2.490757 4.302136 2.193696 21 O 3.561224 3.044589 3.938879 3.128614 4.433237 22 O 3.044589 3.561154 3.128610 3.938769 4.006412 23 H 3.459520 4.026161 4.018122 4.823140 2.924996 6 7 8 9 10 6 H 0.000000 7 H 1.764428 0.000000 8 C 2.180360 2.173828 0.000000 9 H 2.876964 2.261017 1.111656 0.000000 10 H 2.283779 2.876940 1.108646 1.764419 0.000000 11 C 4.821409 5.798082 4.742080 5.798025 4.821397 12 C 2.827259 4.227287 3.468521 4.573005 3.326664 13 C 3.326577 4.572963 3.154912 4.227234 2.827235 14 H 5.130013 5.794906 4.823894 5.794831 5.129988 15 H 3.449698 4.643728 2.925069 3.873656 2.296853 16 H 5.714976 6.818329 5.749856 6.818275 5.714966 17 C 3.327213 3.306196 1.500628 2.123051 2.140626 18 H 4.205551 4.207960 2.193693 2.523189 2.496444 19 C 2.140637 2.123061 2.576191 3.306169 3.327244 20 H 2.496462 2.523191 3.543098 4.207934 4.205579 21 O 4.518410 5.523208 4.006357 5.022749 3.884007 22 O 3.884056 5.022825 4.433247 5.523205 4.518459 23 H 2.296790 3.873567 3.610197 4.643743 3.449822 11 12 13 14 15 11 C 0.000000 12 C 2.288796 0.000000 13 C 2.288804 1.345611 0.000000 14 H 1.097229 3.007429 3.007432 0.000000 15 H 3.258648 2.245397 1.066863 3.911098 0.000000 16 H 1.097727 2.981519 2.981535 1.867139 3.883685 17 C 4.007171 3.517411 2.923907 3.875739 2.848228 18 H 4.480641 4.220972 3.326779 4.375830 2.987773 19 C 4.007283 2.923978 3.517439 3.875863 4.044024 20 H 4.480801 3.326856 4.221005 4.376011 4.845307 21 O 1.457782 2.261068 1.404165 2.083497 2.064186 22 O 1.457789 1.404156 2.261076 2.083496 3.321451 23 H 3.258703 1.066951 2.245496 3.911107 2.901092 16 17 18 19 20 16 H 0.000000 17 C 5.034298 0.000000 18 H 5.410399 1.088634 0.000000 19 C 5.034407 2.840969 3.928648 0.000000 20 H 5.410559 3.928643 5.015589 1.088629 0.000000 21 O 2.081915 3.233962 3.453401 4.134034 4.861461 22 O 2.081918 4.133952 4.861358 3.234057 3.453540 23 H 3.883765 4.043979 4.845303 2.848099 2.987607 21 22 23 21 O 0.000000 22 O 2.334092 0.000000 23 H 3.321536 2.064204 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8116722 0.9417901 0.8898676 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.3039563902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000270 -0.000002 0.000223 Rot= 1.000000 0.000001 -0.000083 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) = -0.510183781362E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031846 0.000015481 0.000888291 2 6 0.001028572 -0.000019530 0.000888464 3 1 0.000325011 0.000082352 -0.000162743 4 1 0.000323942 -0.000081824 -0.000161231 5 6 0.001387064 0.000047405 0.000747134 6 1 -0.000013515 0.000001224 0.000057840 7 1 0.000254978 -0.000043429 -0.000075617 8 6 0.001384743 -0.000050904 0.000746250 9 1 0.000258460 0.000044551 -0.000075088 10 1 -0.000013748 -0.000001001 0.000055123 11 6 -0.000519091 -0.000002737 0.000356386 12 6 -0.002975716 0.000249661 -0.001964380 13 6 -0.003004253 -0.000286788 -0.001955291 14 1 0.000130593 0.000000280 -0.000091471 15 1 -0.000200024 0.000136803 -0.000275575 16 1 -0.000003147 0.000000164 0.000225915 17 6 0.002542967 0.000171145 0.001501969 18 1 0.000296595 -0.000000381 0.000186719 19 6 0.002538454 -0.000163842 0.001500043 20 1 0.000297667 -0.000001279 0.000187426 21 8 -0.002422885 0.000023550 -0.001160953 22 8 -0.002425875 -0.000019459 -0.001158939 23 1 -0.000222640 -0.000101442 -0.000260273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004253 RMS 0.000990549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 5.91898 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684347 -0.731060 1.460619 2 6 0 0.684282 0.730889 1.460693 3 1 0 0.100891 -1.227504 2.231759 4 1 0 0.100764 1.227199 2.231886 5 6 0 2.193992 -0.771603 -0.535594 6 1 0 1.880021 -1.141038 -1.532927 7 1 0 3.238407 -1.131081 -0.406238 8 6 0 2.193949 0.771760 -0.535507 9 1 0 3.238366 1.131287 -0.406123 10 1 0 1.879948 1.141283 -1.532814 11 6 0 -2.409004 -0.000024 0.351232 12 6 0 -0.903810 -0.672717 -1.236538 13 6 0 -0.903864 0.672734 -1.236538 14 1 0 -2.146029 -0.000029 1.416551 15 1 0 -0.400453 1.451218 -1.765996 16 1 0 -3.479774 -0.000017 0.109721 17 6 0 1.348433 1.420728 0.520588 18 1 0 1.321737 2.508194 0.481792 19 6 0 1.348500 -1.420726 0.520406 20 1 0 1.321917 -2.508202 0.481515 21 8 0 -1.798983 1.167084 -0.274185 22 8 0 -1.798980 -1.167092 -0.274218 23 1 0 -0.400663 -1.450967 -1.766230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461949 0.000000 3 H 1.086985 2.184077 0.000000 4 H 2.184079 1.086993 2.454703 0.000000 5 C 2.503106 2.919225 3.499595 4.004468 0.000000 6 H 3.249466 3.727689 4.164810 4.790419 1.108933 7 H 3.188791 3.670956 4.100285 4.729269 1.112097 8 C 2.919226 2.503114 4.004461 3.499616 1.543363 9 H 3.670977 3.188835 4.729278 4.100346 2.174504 10 H 3.727702 3.249481 4.790428 4.164834 2.179954 11 C 3.366597 3.366535 3.367887 3.367770 4.750723 12 C 3.130544 3.430336 3.653259 4.080297 3.177653 13 C 3.430409 3.130599 4.080383 3.653311 3.489147 14 H 2.923590 2.923500 2.686989 2.686809 4.820994 15 H 4.043534 3.479518 4.838279 4.035402 3.631249 16 H 4.438384 4.438323 4.339462 4.339343 5.762239 17 C 2.440258 1.341929 3.390812 2.126658 2.576200 18 H 3.443418 2.126831 4.302126 2.488886 3.543017 19 C 1.341916 2.440241 2.126639 3.390799 1.500452 20 H 2.126822 3.443411 2.488865 4.302119 2.193354 21 O 3.574831 3.060502 3.952635 3.145321 4.446424 22 O 3.060506 3.574751 3.145327 3.952495 4.021015 23 H 3.479665 4.043592 4.035519 4.838278 2.950972 6 7 8 9 10 6 H 0.000000 7 H 1.764863 0.000000 8 C 2.179952 2.174490 0.000000 9 H 2.877195 2.262368 1.112119 0.000000 10 H 2.282321 2.877190 1.108947 1.764888 0.000000 11 C 4.821587 5.809157 4.750698 5.809151 4.821547 12 C 2.838465 4.249407 3.489136 4.593652 3.335818 13 C 3.335810 4.593643 3.177687 4.249463 2.838473 14 H 5.119609 5.796032 4.820954 5.796010 5.119554 15 H 3.460444 4.664602 2.950709 3.897770 2.313150 16 H 5.720806 6.832237 5.762212 6.832228 5.720760 17 C 3.325982 3.307981 1.500465 2.124716 2.139406 18 H 4.205671 4.207914 2.193366 2.521454 2.497735 19 C 2.139372 2.124691 2.576185 3.307994 3.325964 20 H 2.497717 2.521408 3.543010 4.207916 4.205669 21 O 4.521828 5.538438 4.020954 5.039204 3.888360 22 O 3.888454 5.039246 4.446448 5.538484 4.521855 23 H 2.313440 3.898042 3.631419 4.664810 3.460553 11 12 13 14 15 11 C 0.000000 12 C 2.288916 0.000000 13 C 2.288900 1.345450 0.000000 14 H 1.097297 3.005745 3.005739 0.000000 15 H 3.259300 2.246062 1.067608 3.909189 0.000000 16 H 1.097668 2.983375 2.983340 1.867265 3.886723 17 C 4.020641 3.541554 2.952936 3.877186 2.878888 18 H 4.497403 4.245458 3.357808 4.380680 3.022530 19 C 4.020677 2.952841 3.541549 3.877266 4.066268 20 H 4.497521 3.357763 4.245487 4.380853 4.867737 21 O 1.457880 2.261045 1.404188 2.083550 2.064490 22 O 1.457863 1.404207 2.261029 2.083549 3.322173 23 H 3.259189 1.067429 2.245860 3.909172 2.902185 16 17 18 19 20 16 H 0.000000 17 C 5.049644 0.000000 18 H 5.429923 1.088485 0.000000 19 C 5.049683 2.841454 3.929201 0.000000 20 H 5.430051 3.929214 5.016396 1.088496 0.000000 21 O 2.081962 3.256106 3.479795 4.151479 4.880453 22 O 2.081955 4.151475 4.880385 3.256131 3.479900 23 H 3.886563 4.066388 4.867773 2.879095 3.022810 21 22 23 21 O 0.000000 22 O 2.334176 0.000000 23 H 3.322001 2.064456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8072587 0.9337731 0.8836823 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7713545856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000463 0.000003 0.000229 Rot= 1.000000 -0.000001 -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) = -0.516121805684E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001659083 0.000000709 0.000399889 2 6 0.001669549 0.000011309 0.000396901 3 1 -0.000213192 -0.000095837 0.000303956 4 1 -0.000210454 0.000094643 0.000300159 5 6 0.001465340 -0.000017094 0.000566642 6 1 0.000025176 0.000017659 0.000100653 7 1 -0.000041201 0.000040041 -0.000019028 8 6 0.001471494 0.000026929 0.000568127 9 1 -0.000051728 -0.000043288 -0.000020144 10 1 0.000026576 -0.000018638 0.000108918 11 6 -0.000470801 0.000005869 0.000301903 12 6 -0.002590603 -0.000039792 -0.001784620 13 6 -0.002531691 0.000115280 -0.001802723 14 1 0.000121920 -0.000000572 -0.000096144 15 1 -0.000363671 -0.000165848 -0.000093364 16 1 -0.000000715 -0.000000377 0.000212371 17 6 0.002150062 -0.000111271 0.001316127 18 1 0.000272345 0.000068947 0.000174945 19 6 0.002161514 0.000091611 0.001318330 20 1 0.000269756 -0.000065470 0.000173125 21 8 -0.002254207 -0.000043409 -0.001148800 22 8 -0.002246717 0.000034742 -0.001153193 23 1 -0.000317836 0.000093857 -0.000124031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590603 RMS 0.000910233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 6.17671 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691655 -0.731184 1.463759 2 6 0 0.691618 0.731018 1.463839 3 1 0 0.103131 -1.226465 2.234257 4 1 0 0.103103 1.226194 2.234381 5 6 0 2.201007 -0.771595 -0.532260 6 1 0 1.881381 -1.140808 -1.527520 7 1 0 3.244954 -1.131064 -0.407624 8 6 0 2.200956 0.771757 -0.532148 9 1 0 3.244799 1.131264 -0.407307 10 1 0 1.881445 1.141113 -1.527341 11 6 0 -2.411569 -0.000003 0.352825 12 6 0 -0.917379 -0.672663 -1.245355 13 6 0 -0.917277 0.672755 -1.245266 14 1 0 -2.137549 -0.000061 1.415476 15 1 0 -0.417329 1.450216 -1.777681 16 1 0 -3.484777 -0.000014 0.122395 17 6 0 1.359516 1.420652 0.527167 18 1 0 1.338724 2.508664 0.492557 19 6 0 1.359731 -1.420724 0.527092 20 1 0 1.338972 -2.508706 0.492329 21 8 0 -1.807815 1.167044 -0.278767 22 8 0 -1.807794 -1.167041 -0.278849 23 1 0 -0.416857 -1.450533 -1.777365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462202 0.000000 3 H 1.088729 2.184400 0.000000 4 H 2.184395 1.088708 2.452659 0.000000 5 C 2.502772 2.918991 3.501657 4.005828 0.000000 6 H 3.245149 3.723909 4.161788 4.787157 1.108613 7 H 3.190817 3.672771 4.106055 4.733718 1.111116 8 C 2.918984 2.502743 4.005840 3.501597 1.543352 9 H 3.672621 3.190630 4.733585 4.105823 2.173933 10 H 3.723946 3.245153 4.787216 4.161765 2.179623 11 C 3.376211 3.376168 3.371604 3.371556 4.759683 12 C 3.151463 3.449482 3.668219 4.093361 3.200410 13 C 3.449424 3.151379 4.093330 3.668163 3.509732 14 H 2.922545 2.922500 2.682372 2.682318 4.817884 15 H 4.061439 3.500637 4.850891 4.051873 3.652834 16 H 4.447073 4.447039 4.340187 4.340156 5.775123 17 C 2.440008 1.341281 3.391148 2.128606 2.576128 18 H 3.443624 2.126537 4.302488 2.491072 3.543146 19 C 1.341319 2.440054 2.128659 3.391183 1.500447 20 H 2.126565 3.443647 2.491135 4.302510 2.193272 21 O 3.589850 3.077980 3.961804 3.157693 4.460183 22 O 3.077970 3.589798 3.157667 3.961746 4.036221 23 H 3.500165 4.061193 4.051383 4.850705 2.977324 6 7 8 9 10 6 H 0.000000 7 H 1.764538 0.000000 8 C 2.179633 2.173975 0.000000 9 H 2.876821 2.262328 1.111053 0.000000 10 H 2.281921 2.876753 1.108567 1.764457 0.000000 11 C 4.823541 5.818404 4.759640 5.818252 4.823601 12 C 2.851638 4.270473 3.509847 4.613047 3.347046 13 C 3.346815 4.612979 3.200269 4.270280 2.851626 14 H 5.110219 5.794325 4.817839 5.794145 5.110260 15 H 3.472759 4.685337 2.977764 3.923116 2.332933 16 H 5.728812 6.844668 5.775086 6.844529 5.728886 17 C 3.324930 3.307562 1.500411 2.123978 2.138119 18 H 4.206405 4.206146 2.193242 2.517958 2.498946 19 C 2.138201 2.124068 2.576164 3.307450 3.325039 20 H 2.499029 2.518051 3.543163 4.206055 4.206485 21 O 4.527222 5.552331 4.036174 5.054376 3.894900 22 O 3.894853 5.054516 4.460176 5.552243 4.527338 23 H 2.332435 3.922641 3.652682 4.685132 3.472943 11 12 13 14 15 11 C 0.000000 12 C 2.288941 0.000000 13 C 2.288974 1.345418 0.000000 14 H 1.097413 3.003536 3.003547 0.000000 15 H 3.258708 2.245002 1.066705 3.906240 0.000000 16 H 1.097668 2.985754 2.985828 1.867373 3.888790 17 C 4.033575 3.564835 2.980714 3.877755 2.910391 18 H 4.514159 4.269799 3.388235 4.385198 3.059088 19 C 4.033797 2.981005 3.564922 3.877947 4.088058 20 H 4.514378 3.388469 4.269846 4.385396 4.889847 21 O 1.457884 2.260905 1.404101 2.083583 2.064069 22 O 1.457921 1.404059 2.260936 2.083583 3.321133 23 H 3.258929 1.067071 2.245418 3.906262 2.900749 16 17 18 19 20 16 H 0.000000 17 C 5.064514 0.000000 18 H 5.449464 1.088762 0.000000 19 C 5.064726 2.841376 3.929596 0.000000 20 H 5.449673 3.929565 5.017370 1.088735 0.000000 21 O 2.082104 3.278083 3.506508 4.168849 4.899796 22 O 2.082120 4.168653 4.899638 3.278278 3.506696 23 H 3.889117 4.087795 4.889771 2.909927 3.058460 21 22 23 21 O 0.000000 22 O 2.334086 0.000000 23 H 3.321487 2.064128 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033194 0.9257532 0.8774494 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2525805527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000284 -0.000006 0.000280 Rot= 1.000000 0.000002 -0.000064 -0.000001 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) = -0.521451703707E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676125 0.000163155 0.001161699 2 6 0.000645827 -0.000197210 0.001175191 3 1 0.000469542 0.000135348 -0.000276656 4 1 0.000462489 -0.000132529 -0.000266952 5 6 0.001117706 0.000098352 0.000742835 6 1 -0.000026996 -0.000034733 -0.000077297 7 1 0.000405272 -0.000090013 -0.000040237 8 6 0.001103050 -0.000126255 0.000742286 9 1 0.000437459 0.000099512 -0.000037549 10 1 -0.000032388 0.000038588 -0.000102450 11 6 -0.000449368 -0.000012991 0.000277978 12 6 -0.002369634 0.000006296 -0.001529531 13 6 -0.002492466 -0.000160624 -0.001493705 14 1 0.000099874 0.000001235 -0.000114793 15 1 -0.000097700 0.000192953 -0.000242090 16 1 0.000037686 0.000000763 0.000187239 17 6 0.002082716 0.000390047 0.000961464 18 1 0.000169403 -0.000032604 0.000096000 19 6 0.002052042 -0.000337003 0.000959626 20 1 0.000175544 0.000025027 0.000100515 21 8 -0.002129169 0.000010386 -0.001027218 22 8 -0.002146016 0.000007892 -0.001016374 23 1 -0.000190997 -0.000045592 -0.000179982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492466 RMS 0.000826964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 6.43432 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698124 -0.731003 1.467459 2 6 0 0.698010 0.730815 1.467536 3 1 0 0.115662 -1.227625 2.238597 4 1 0 0.115375 1.227250 2.238735 5 6 0 2.208201 -0.771573 -0.528564 6 1 0 1.881699 -1.139933 -1.522926 7 1 0 3.253991 -1.132061 -0.411484 8 6 0 2.208170 0.771724 -0.528525 9 1 0 3.254166 1.132297 -0.411767 10 1 0 1.881340 1.140072 -1.522945 11 6 0 -2.414155 -0.000052 0.354208 12 6 0 -0.930625 -0.672783 -1.254012 13 6 0 -0.930869 0.672712 -1.254127 14 1 0 -2.129132 0.000011 1.413994 15 1 0 -0.431850 1.451485 -1.787926 16 1 0 -3.489502 -0.000026 0.134647 17 6 0 1.370832 1.421089 0.533646 18 1 0 1.353282 2.508720 0.501592 19 6 0 1.370669 -1.420971 0.533301 20 1 0 1.353345 -2.508671 0.501231 21 8 0 -1.816773 1.167071 -0.283567 22 8 0 -1.816791 -1.167096 -0.283538 23 1 0 -0.432772 -1.450640 -1.788744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461818 0.000000 3 H 1.086531 2.183839 0.000000 4 H 2.183854 1.086581 2.454875 0.000000 5 C 2.503215 2.919292 3.499126 4.004143 0.000000 6 H 3.241986 3.720709 4.156396 4.782629 1.109526 7 H 3.197457 3.678867 4.108670 4.737185 1.112356 8 C 2.919312 2.503301 4.004117 3.499289 1.543297 9 H 3.679229 3.197952 4.737496 4.109280 2.175409 10 H 3.720677 3.242026 4.782552 4.156497 2.179454 11 C 3.385247 3.385149 3.384941 3.384705 4.768722 12 C 3.172163 3.468338 3.687938 4.111390 3.223083 13 C 3.468583 3.172393 4.111646 3.688119 3.530746 14 H 2.920722 2.920560 2.688151 2.687773 4.814699 15 H 4.078925 3.520509 4.867267 4.069856 3.673942 16 H 4.454989 4.454883 4.350955 4.350693 5.787828 17 C 2.440500 1.342131 3.390869 2.126281 2.576285 18 H 3.443535 2.126822 4.302227 2.488421 3.542941 19 C 1.342023 2.440379 2.126138 3.390773 1.500245 20 H 2.126738 3.443469 2.488248 4.302162 2.192890 21 O 3.604647 3.095289 3.978716 3.177864 4.474235 22 O 3.095313 3.604518 3.177924 3.978444 4.051794 23 H 3.521316 4.079311 4.070625 4.867458 3.003985 6 7 8 9 10 6 H 0.000000 7 H 1.765942 0.000000 8 C 2.179415 2.175279 0.000000 9 H 2.877737 2.264358 1.112543 0.000000 10 H 2.280005 2.877865 1.109671 1.766190 0.000000 11 C 4.824657 5.830575 4.768726 5.830848 4.824403 12 C 2.863513 4.293228 3.530576 4.634670 3.356474 13 C 3.356855 4.634686 3.223332 4.293636 2.863426 14 H 5.100169 5.795858 4.814676 5.796151 5.099925 15 H 3.483989 4.706881 3.002977 3.947456 2.349051 16 H 5.735567 6.859625 5.787820 6.859867 5.735275 17 C 3.324049 3.310307 1.500339 2.127005 2.137558 18 H 4.206015 4.207337 2.192973 2.518357 2.500158 19 C 2.137335 2.126731 2.576197 3.310572 3.323834 20 H 2.499963 2.518047 3.542897 4.207533 4.205876 21 O 4.531773 5.569113 4.051724 5.072678 3.900362 22 O 3.900723 5.072517 4.474299 5.569403 4.531592 23 H 2.350314 3.948489 3.674457 4.707562 3.483900 11 12 13 14 15 11 C 0.000000 12 C 2.289061 0.000000 13 C 2.288993 1.345495 0.000000 14 H 1.097444 3.001221 3.001205 0.000000 15 H 3.259637 2.246409 1.067918 3.903823 0.000000 16 H 1.097533 2.988114 2.987954 1.867441 3.892609 17 C 4.046970 3.588416 3.008992 3.878688 2.939436 18 H 4.528712 4.291892 3.416258 4.387858 3.089714 19 C 4.046724 3.008360 3.588243 3.878584 4.109522 20 H 4.528669 3.415829 4.291867 4.387968 4.910193 21 O 1.458012 2.260992 1.403995 2.083581 2.064461 22 O 1.457928 1.404085 2.260928 2.083581 3.322380 23 H 3.259191 1.067173 2.245560 3.903787 2.902126 16 17 18 19 20 16 H 0.000000 17 C 5.079529 0.000000 18 H 5.466352 1.088245 0.000000 19 C 5.079299 2.842059 3.929857 0.000000 20 H 5.466338 3.929932 5.017391 1.088311 0.000000 21 O 2.082076 3.300483 3.530686 4.186290 4.916974 22 O 2.082041 4.186577 4.917053 3.300239 3.530644 23 H 3.891955 4.110148 4.910414 2.940268 3.090895 21 22 23 21 O 0.000000 22 O 2.334167 0.000000 23 H 3.321660 2.064352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7989485 0.9177104 0.8711530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7089546107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000521 0.000013 0.000205 Rot= 1.000000 -0.000004 -0.000115 0.000002 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) = -0.526222520075E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001929847 -0.000142129 0.000048354 2 6 0.002015866 0.000236306 0.000002390 3 1 -0.000395713 -0.000165095 0.000448077 4 1 -0.000377675 0.000158257 0.000423176 5 6 0.001370734 -0.000067205 0.000314194 6 1 0.000123819 0.000059618 0.000236379 7 1 -0.000312805 0.000109409 0.000028066 8 6 0.001408163 0.000146549 0.000308036 9 1 -0.000409707 -0.000137372 0.000022340 10 1 0.000143131 -0.000072949 0.000312074 11 6 -0.000404127 0.000028633 0.000216085 12 6 -0.002169975 0.000159500 -0.001405213 13 6 -0.001914074 0.000155063 -0.001475509 14 1 0.000095149 -0.000002537 -0.000090139 15 1 -0.000384542 -0.000307167 0.000019166 16 1 0.000005267 -0.000001653 0.000167565 17 6 0.001450440 -0.000524225 0.001128045 18 1 0.000213398 0.000176174 0.000133400 19 6 0.001529309 0.000382505 0.001125247 20 1 0.000198365 -0.000159057 0.000121922 21 8 -0.001979524 -0.000052773 -0.000976827 22 8 -0.001940787 0.000013523 -0.001001180 23 1 -0.000194559 0.000006624 -0.000105649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169975 RMS 0.000794158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25727 NET REACTION COORDINATE UP TO THIS POINT = 6.69159 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706807 -0.731228 1.470931 2 6 0 0.706897 0.731121 1.470996 3 1 0 0.118046 -1.226189 2.241940 4 1 0 0.118403 1.226106 2.242027 5 6 0 2.215360 -0.771535 -0.525152 6 1 0 1.886531 -1.140133 -1.517134 7 1 0 3.259487 -1.131384 -0.409429 8 6 0 2.215293 0.771710 -0.524900 9 1 0 3.258773 1.131459 -0.407999 10 1 0 1.887429 1.140723 -1.516577 11 6 0 -2.416912 0.000054 0.355585 12 6 0 -0.944286 -0.672557 -1.262691 13 6 0 -0.943788 0.672827 -1.262357 14 1 0 -2.120461 -0.000137 1.412422 15 1 0 -0.450172 1.449571 -1.800530 16 1 0 -3.494631 0.000001 0.147682 17 6 0 1.380283 1.420516 0.539097 18 1 0 1.368872 2.509306 0.511133 19 6 0 1.381032 -1.420858 0.539403 20 1 0 1.369371 -2.509478 0.511095 21 8 0 -1.826064 1.167061 -0.288224 22 8 0 -1.825995 -1.167026 -0.288426 23 1 0 -0.448355 -1.450993 -1.799115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462349 0.000000 3 H 1.089073 2.184528 0.000000 4 H 2.184483 1.088956 2.452295 0.000000 5 C 2.502340 2.918569 3.501748 4.005631 0.000000 6 H 3.238438 3.717801 4.155187 4.780863 1.108161 7 H 3.195630 3.677042 4.111860 4.738606 1.110443 8 C 2.918508 2.502100 4.005677 3.501329 1.543245 9 H 3.675937 3.194208 4.737599 4.110173 2.173436 10 H 3.717966 3.238367 4.781154 4.154979 2.178805 11 C 3.396526 3.396584 3.389398 3.389644 4.777970 12 C 3.194095 3.488519 3.703714 4.125200 3.246094 13 C 3.488079 3.193646 4.124785 3.703386 3.551038 14 H 2.920849 2.920980 2.683695 2.684106 4.811299 15 H 4.098407 3.543708 4.880997 4.088457 3.696615 16 H 4.465173 4.465259 4.352114 4.352428 5.801032 17 C 2.439648 1.340578 3.390864 2.128405 2.575862 18 H 3.443923 2.126380 4.302811 2.491239 3.543212 19 C 1.340863 2.439946 2.128770 3.391103 1.500333 20 H 2.126605 3.444091 2.491680 4.302980 2.193160 21 O 3.621265 3.114609 3.988601 3.191646 4.488585 22 O 3.114537 3.621335 3.191481 3.988854 4.067555 23 H 3.541985 4.097542 4.086743 4.880461 3.029855 6 7 8 9 10 6 H 0.000000 7 H 1.764114 0.000000 8 C 2.178935 2.173808 0.000000 9 H 2.876345 2.262844 1.109926 0.000000 10 H 2.280856 2.875898 1.107740 1.763410 0.000000 11 C 4.829774 5.838399 4.777868 5.837511 4.830473 12 C 2.880432 4.313964 3.551504 4.653029 3.372099 13 C 3.370822 4.652976 3.245522 4.312979 2.880859 14 H 5.092923 5.791606 4.811208 5.790561 5.093504 15 H 3.499580 4.728431 3.031737 3.974495 2.374952 16 H 5.747035 6.870845 5.800959 6.870040 5.747832 17 C 3.322844 3.308066 1.500093 2.123504 2.135714 18 H 4.207166 4.204341 2.192951 2.512964 2.500706 19 C 2.136276 2.124305 2.576060 3.307235 3.323430 20 H 2.501254 2.513771 3.543312 4.203688 4.207588 21 O 4.540564 5.582147 4.067540 5.086371 3.911467 22 O 3.910664 5.087047 4.488499 5.581415 4.541319 23 H 2.372306 3.972590 3.695815 4.727268 3.500387 11 12 13 14 15 11 C 0.000000 12 C 2.289072 0.000000 13 C 2.289204 1.345384 0.000000 14 H 1.097628 2.998628 2.998646 0.000000 15 H 3.258527 2.244292 1.066123 3.900587 0.000000 16 H 1.097590 2.990944 2.991271 1.867595 3.894293 17 C 4.058334 3.609849 3.034070 3.877648 2.970735 18 H 4.544525 4.315253 3.444753 4.391478 3.126620 19 C 4.059207 3.035556 3.610352 3.878281 4.131339 20 H 4.545093 3.445810 4.315426 4.391823 4.932384 21 O 1.457909 2.260822 1.404141 2.083559 2.063967 22 O 1.458084 1.403961 2.260949 2.083560 3.320532 23 H 3.259369 1.067549 2.245925 3.900627 2.900565 16 17 18 19 20 16 H 0.000000 17 C 5.092726 0.000000 18 H 5.484741 1.089209 0.000000 19 C 5.093562 2.841374 3.930285 0.000000 20 H 5.485259 3.930108 5.018784 1.089050 0.000000 21 O 2.082345 3.321047 3.556432 4.203303 4.936259 22 O 2.082423 4.202426 4.935777 3.321860 3.556933 23 H 3.895536 4.129977 4.931889 2.969213 3.124354 21 22 23 21 O 0.000000 22 O 2.334088 0.000000 23 H 3.321910 2.064149 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954823 0.9098253 0.8649211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.2058597608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000316 -0.000024 0.000376 Rot= 1.000000 0.000007 -0.000035 -0.000004 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) = -0.530477432475E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275282 0.000300018 0.001480123 2 6 0.000049300 -0.000542377 0.001617303 3 1 0.000567712 0.000196920 -0.000390586 4 1 0.000524393 -0.000181037 -0.000330556 5 6 0.000827926 0.000129561 0.000871792 6 1 -0.000137275 -0.000113728 -0.000355168 7 1 0.000672389 -0.000166851 -0.000024639 8 6 0.000736893 -0.000343899 0.000906707 9 1 0.000946362 0.000244542 -0.000010689 10 1 -0.000196697 0.000156306 -0.000569254 11 6 -0.000370927 -0.000060133 0.000229017 12 6 -0.001805348 -0.000219718 -0.001233710 13 6 -0.002309198 -0.000385306 -0.001104418 14 1 0.000056771 0.000004903 -0.000125943 15 1 0.000125035 0.000413517 -0.000273044 16 1 0.000088940 0.000003382 0.000127879 17 6 0.001974326 0.000988525 0.000480334 18 1 0.000014758 -0.000202652 -0.000005543 19 6 0.001784495 -0.000630234 0.000500342 20 1 0.000050578 0.000163646 0.000022320 21 8 -0.001777485 0.000008054 -0.000913943 22 8 -0.001859298 0.000073037 -0.000863148 23 1 -0.000238933 0.000163523 -0.000035174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309198 RMS 0.000765667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25664 NET REACTION COORDINATE UP TO THIS POINT = 6.94823 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713219 -0.731028 1.475131 2 6 0 0.712807 0.730681 1.475264 3 1 0 0.130741 -1.227431 2.246503 4 1 0 0.129633 1.226619 2.246750 5 6 0 2.222790 -0.771586 -0.521325 6 1 0 1.886716 -1.139382 -1.513362 7 1 0 3.269485 -1.132669 -0.413078 8 6 0 2.222806 0.771716 -0.521599 9 1 0 3.270994 1.133217 -0.415868 10 1 0 1.884435 1.138927 -1.514277 11 6 0 -2.419436 -0.000154 0.356780 12 6 0 -0.956686 -0.672861 -1.270549 13 6 0 -0.957673 0.672453 -1.271152 14 1 0 -2.111820 0.000143 1.410436 15 1 0 -0.462833 1.451984 -1.809063 16 1 0 -3.499036 -0.000051 0.160014 17 6 0 1.392413 1.421613 0.545920 18 1 0 1.381129 2.508887 0.518557 19 6 0 1.391137 -1.420925 0.544778 20 1 0 1.380761 -2.508587 0.517846 21 8 0 -1.835027 1.167007 -0.293303 22 8 0 -1.835141 -1.167082 -0.293065 23 1 0 -0.465886 -1.449392 -1.811567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461710 0.000000 3 H 1.086605 2.183533 0.000000 4 H 2.183655 1.086848 2.454050 0.000000 5 C 2.503256 2.919456 3.499334 4.004544 0.000000 6 H 3.236501 3.715788 4.150636 4.777421 1.110115 7 H 3.203302 3.684360 4.115102 4.743374 1.112505 8 C 2.919593 2.503845 4.004462 3.500296 1.543301 9 H 3.686936 3.206670 4.745742 4.119030 2.176724 10 H 3.715514 3.236778 4.776878 4.151187 2.179564 11 C 3.405645 3.405301 3.403038 3.402163 4.787112 12 C 3.214145 3.506655 3.722862 4.142404 3.268050 13 C 3.507665 3.215073 4.143441 3.723570 3.572511 14 H 2.918843 2.918289 2.689800 2.688453 4.807922 15 H 4.115163 3.562191 4.896857 4.105049 3.716867 16 H 4.472913 4.472524 4.362932 4.361929 5.813672 17 C 2.441025 1.342732 3.391347 2.127313 2.576560 18 H 3.443572 2.126959 4.302248 2.489399 3.542774 19 C 1.342046 2.440358 2.126477 3.390810 1.499955 20 H 2.126434 3.443207 2.488406 4.301883 2.192274 21 O 3.636406 3.132039 4.006019 3.211746 4.502889 22 O 3.132220 3.636005 3.212124 4.005097 4.083543 23 H 3.564929 4.116467 4.107695 4.897511 3.058288 6 7 8 9 10 6 H 0.000000 7 H 1.767121 0.000000 8 C 2.179185 2.175774 0.000000 9 H 2.878441 2.265888 1.113804 0.000000 10 H 2.278311 2.879436 1.111193 1.768921 0.000000 11 C 4.830965 5.851419 4.787249 5.853419 4.829251 12 C 2.891632 4.336727 3.571680 4.676075 3.378453 13 C 3.381119 4.675855 3.269118 4.338829 2.890378 14 H 5.082854 5.793696 4.808022 5.796027 5.081421 15 H 3.510413 4.749674 3.054994 3.998008 2.386330 16 H 5.753659 6.886518 5.813751 6.888341 5.751720 17 C 3.323203 3.311712 1.500505 2.130088 2.136916 18 H 4.206445 4.206514 2.192740 2.517381 2.502503 19 C 2.135604 2.128091 2.576142 3.313661 3.322032 20 H 2.501303 2.515362 3.542580 4.208033 4.205660 21 O 4.545255 5.599901 4.083428 5.107603 3.914839 22 O 3.916901 5.106153 4.503121 5.601702 4.543598 23 H 2.391604 4.001135 3.718388 4.752065 3.508816 11 12 13 14 15 11 C 0.000000 12 C 2.289187 0.000000 13 C 2.288955 1.345315 0.000000 14 H 1.097643 2.995823 2.995826 0.000000 15 H 3.260042 2.246966 1.068589 3.897714 0.000000 16 H 1.097384 2.993782 2.993162 1.867598 3.899256 17 C 4.072762 3.633820 3.063642 3.879126 2.998134 18 H 4.556946 4.334720 3.470669 4.392032 3.151992 19 C 4.071168 3.060602 3.632733 3.878080 4.151070 20 H 4.556280 3.468704 4.334490 4.391875 4.949694 21 O 1.458220 2.260886 1.403753 2.083486 2.064378 22 O 1.457882 1.404070 2.260640 2.083478 3.322798 23 H 3.258586 1.066108 2.244133 3.897635 2.901379 16 17 18 19 20 16 H 0.000000 17 C 5.108456 0.000000 18 H 5.499030 1.087676 0.000000 19 C 5.106929 2.842539 3.929912 0.000000 20 H 5.498474 3.930318 5.017474 1.088045 0.000000 21 O 2.082413 3.344472 3.578187 4.219941 4.950681 22 O 2.082256 4.221652 4.951350 3.342946 3.577603 23 H 3.897143 4.153757 4.950648 3.000284 3.155656 21 22 23 21 O 0.000000 22 O 2.334088 0.000000 23 H 3.320424 2.064075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7910570 0.9019032 0.8586858 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.6561764334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000469 0.000040 0.000103 Rot= 1.000000 -0.000011 -0.000128 0.000006 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) = -0.534258403749E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848287 -0.000173444 -0.000154787 2 6 0.002389186 0.000738335 -0.000507217 3 1 -0.000357210 -0.000185323 0.000402318 4 1 -0.000265467 0.000150100 0.000270305 5 6 0.001267870 0.000029020 0.000033608 6 1 0.000231699 0.000123149 0.000386460 7 1 -0.000502526 0.000140370 0.000044961 8 6 0.001475798 0.000489009 -0.000084572 9 1 -0.001187070 -0.000333518 0.000021438 10 1 0.000394756 -0.000236895 0.000919522 11 6 -0.000319684 0.000116453 0.000197034 12 6 -0.002159826 0.000378528 -0.001069349 13 6 -0.001256823 0.000679367 -0.001281710 14 1 0.000047412 -0.000008246 -0.000079527 15 1 -0.000481254 -0.000578206 0.000175686 16 1 0.000028739 -0.000006599 0.000095897 17 6 0.000664615 -0.001370121 0.001171263 18 1 0.000202378 0.000409339 0.000126920 19 6 0.001092634 0.000538993 0.001104426 20 1 0.000123439 -0.000316906 0.000064721 21 8 -0.001772207 -0.000092292 -0.000757132 22 8 -0.001617871 -0.000066180 -0.000844762 23 1 0.000153128 -0.000424930 -0.000235503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389186 RMS 0.000780540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25531 NET REACTION COORDINATE UP TO THIS POINT = 7.20354 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722386 -0.731028 1.479045 2 6 0 0.723087 0.731271 1.478972 3 1 0 0.138349 -1.226488 2.252071 4 1 0 0.140090 1.227211 2.251873 5 6 0 2.229639 -0.771441 -0.518172 6 1 0 1.891789 -1.138797 -1.508156 7 1 0 3.275371 -1.132279 -0.411988 8 6 0 2.229498 0.771652 -0.517310 9 1 0 3.271996 1.131647 -0.405614 10 1 0 1.896588 1.140476 -1.505791 11 6 0 -2.422179 0.000209 0.357719 12 6 0 -0.970868 -0.672422 -1.279698 13 6 0 -0.969183 0.673250 -1.278540 14 1 0 -2.103498 -0.000301 1.408204 15 1 0 -0.483632 1.449007 -1.823843 16 1 0 -3.503788 0.000018 0.172338 17 6 0 1.398590 1.419936 0.549403 18 1 0 1.395260 2.509672 0.527104 19 6 0 1.401346 -1.421326 0.551139 20 1 0 1.396296 -2.510217 0.527546 21 8 0 -1.844369 1.167107 -0.297716 22 8 0 -1.844115 -1.167017 -0.298184 23 1 0 -0.479100 -1.452570 -1.820426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462299 0.000000 3 H 1.088185 2.184587 0.000000 4 H 2.184270 1.087759 2.453700 0.000000 5 C 2.502464 2.918292 3.500686 4.004245 0.000000 6 H 3.233752 3.712944 4.149885 4.775381 1.108675 7 H 3.202303 3.682757 4.116672 4.742714 1.111321 8 C 2.918025 2.501209 4.004365 3.498791 1.543093 9 H 3.677229 3.195137 4.737492 4.108553 2.172768 10 H 3.713560 3.233166 4.776551 4.148837 2.177553 11 C 3.417655 3.418239 3.413159 3.414465 4.796044 12 C 3.237470 3.528470 3.743093 4.161109 3.291348 13 C 3.526710 3.235895 4.159429 3.741815 3.591344 14 H 2.919692 2.920581 2.691008 2.693001 4.804338 15 H 4.137161 3.588858 4.915100 4.129126 3.741257 16 H 4.483576 4.484250 4.369756 4.371306 5.826160 17 C 2.438880 1.339650 3.389815 2.125881 2.575363 18 H 3.443994 2.126166 4.302816 2.488973 3.543232 19 C 1.341085 2.440201 2.127508 3.390873 1.500615 20 H 2.127209 3.444657 2.490858 4.303455 2.193474 21 O 3.653496 3.152524 4.020185 3.231423 4.517091 22 O 3.152072 3.654081 3.230712 4.021466 4.098823 23 H 3.584787 4.135267 4.125237 4.914086 3.081731 6 7 8 9 10 6 H 0.000000 7 H 1.765199 0.000000 8 C 2.178448 2.174832 0.000000 9 H 2.876714 2.263937 1.108546 0.000000 10 H 2.279279 2.874519 1.106325 1.761311 0.000000 11 C 4.836232 5.859782 4.795717 5.855464 4.839899 12 C 2.909382 4.358318 3.592900 4.692610 3.400003 13 C 3.394318 4.693302 3.289486 4.354278 2.912488 14 H 5.075790 5.790225 4.803996 5.785083 5.078723 15 H 3.526898 4.773518 3.086570 4.027013 2.421115 16 H 5.764825 6.897864 5.825942 6.893901 5.768953 17 C 3.320227 3.310646 1.499519 2.122456 2.133055 18 H 4.207155 4.204821 2.192594 2.508198 2.501737 19 C 2.135662 2.126765 2.576154 3.306415 3.322507 20 H 2.504075 2.512441 3.543531 4.201453 4.208599 21 O 4.554254 5.613553 4.098903 5.117626 3.931274 22 O 3.927061 5.120869 4.516722 5.609812 4.558036 23 H 2.411862 4.022727 3.739221 4.769758 3.530831 11 12 13 14 15 11 C 0.000000 12 C 2.289076 0.000000 13 C 2.289438 1.345674 0.000000 14 H 1.097759 2.993228 2.993148 0.000000 15 H 3.258250 2.243648 1.065324 3.894944 0.000000 16 H 1.097381 2.996042 2.997084 1.867665 3.899442 17 C 4.080520 3.652110 3.083061 3.875466 3.029175 18 H 4.571535 4.357616 3.496196 4.395181 3.190955 19 C 4.083812 3.088725 3.654365 3.877861 4.175224 20 H 4.572945 3.499583 4.357969 4.395883 4.973793 21 O 1.457776 2.260787 1.404230 2.083303 2.064010 22 O 1.458349 1.403764 2.261236 2.083330 3.319960 23 H 3.260435 1.069043 2.247872 3.895100 2.901582 16 17 18 19 20 16 H 0.000000 17 C 5.117778 0.000000 18 H 5.515876 1.089969 0.000000 19 C 5.120942 2.841264 3.931077 0.000000 20 H 5.517089 3.930214 5.019889 1.089158 0.000000 21 O 2.082479 3.361297 3.602500 4.237359 4.970480 22 O 2.082757 4.233895 4.969174 3.364378 3.603648 23 H 3.902545 4.170503 4.972271 3.026776 3.185702 21 22 23 21 O 0.000000 22 O 2.334124 0.000000 23 H 3.323448 2.064468 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7878305 0.8944321 0.8527010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.1790835731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000473 -0.000057 0.000466 Rot= 1.000000 0.000012 -0.000031 -0.000008 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) = -0.537557751230E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852205 0.000027259 0.001104816 2 6 -0.000304945 -0.001196125 0.001909203 3 1 0.000131524 0.000121589 -0.000135668 4 1 -0.000027487 -0.000051374 0.000114042 5 6 0.000808716 -0.000304787 0.000754378 6 1 -0.000107421 -0.000092019 -0.000168995 7 1 0.000129928 -0.000013883 0.000014652 8 6 0.000376698 -0.000795725 0.001060977 9 1 0.001611925 0.000430464 0.000070778 10 1 -0.000469399 0.000359362 -0.001321572 11 6 -0.000250196 -0.000200078 0.000212339 12 6 -0.001034489 -0.000457577 -0.001176944 13 6 -0.002445870 -0.001149600 -0.000887253 14 1 0.000019906 0.000011543 -0.000071376 15 1 0.000436552 0.000706434 -0.000295788 16 1 0.000084520 0.000011857 0.000047259 17 6 0.002366014 0.001997058 -0.000024204 18 1 -0.000170284 -0.000485599 -0.000127857 19 6 0.001503655 -0.000266745 0.000173382 20 1 -0.000008509 0.000268113 -0.000000527 21 8 -0.001369036 0.000075455 -0.000844752 22 8 -0.001614336 0.000208004 -0.000727502 23 1 -0.000519669 0.000796375 0.000320615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445870 RMS 0.000817629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25412 NET REACTION COORDINATE UP TO THIS POINT = 7.45766 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729806 -0.731431 1.482878 2 6 0 0.728393 0.730577 1.483208 3 1 0 0.145600 -1.226913 2.255541 4 1 0 0.142866 1.225168 2.256183 5 6 0 2.236906 -0.771619 -0.513922 6 1 0 1.899551 -1.140370 -1.502499 7 1 0 3.280878 -1.131586 -0.405688 8 6 0 2.237192 0.771685 -0.514760 9 1 0 3.286109 1.132720 -0.413702 10 1 0 1.893140 1.139060 -1.505616 11 6 0 -2.424525 -0.000300 0.359181 12 6 0 -0.981829 -0.673031 -1.286427 13 6 0 -0.984046 0.671976 -1.287979 14 1 0 -2.094659 0.000249 1.406454 15 1 0 -0.494569 1.451967 -1.830878 16 1 0 -3.508037 -0.000032 0.185095 17 6 0 1.412525 1.422386 0.557014 18 1 0 1.406087 2.509295 0.533102 19 6 0 1.408877 -1.420346 0.554244 20 1 0 1.405780 -2.508750 0.532359 21 8 0 -1.852803 1.166952 -0.302632 22 8 0 -1.853166 -1.167036 -0.302227 23 1 0 -0.499392 -1.448235 -1.834378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462009 0.000000 3 H 1.088029 2.183555 0.000000 4 H 2.184211 1.088555 2.452082 0.000000 5 C 2.502034 2.919029 3.500111 4.005700 0.000000 6 H 3.232339 3.713018 4.148096 4.775919 1.107733 7 H 3.199183 3.681135 4.113538 4.742041 1.109580 8 C 2.919268 2.504005 4.005461 3.502851 1.543304 9 H 3.688734 3.209657 4.749265 4.125143 2.176551 10 H 3.712571 3.233661 4.774728 4.149940 2.179983 11 C 3.427397 3.426151 3.421447 3.419340 4.804808 12 C 3.256095 3.544835 3.758114 4.173510 3.311607 13 C 3.547463 3.258122 4.175932 3.759925 3.613539 14 H 2.918698 2.917001 2.691771 2.688677 4.800633 15 H 4.152987 3.605441 4.927984 4.142684 3.760274 16 H 4.492048 4.490682 4.375047 4.372598 5.838522 17 C 2.441773 1.343306 3.392473 2.130282 2.576851 18 H 3.444087 2.127394 4.302891 2.492733 3.542727 19 C 1.340933 2.439775 2.127839 3.390888 1.499152 20 H 2.125862 3.443285 2.490084 4.302170 2.191598 21 O 3.669029 3.168947 4.033417 3.245554 4.530830 22 O 3.169874 3.667856 3.246664 4.031408 4.114592 23 H 3.609560 4.154643 4.146376 4.928719 3.112675 6 7 8 9 10 6 H 0.000000 7 H 1.763841 0.000000 8 C 2.178437 2.173388 0.000000 9 H 2.876623 2.264325 1.113906 0.000000 10 H 2.279442 2.879495 1.111365 1.769938 0.000000 11 C 4.843888 5.866554 4.805345 5.873025 4.839198 12 C 2.927020 4.376830 3.611754 4.715684 3.405461 13 C 3.412587 4.713899 3.314239 4.383021 2.922966 14 H 5.071168 5.784575 4.801157 5.792074 5.067503 15 H 3.543989 4.791650 3.107647 4.050165 2.429992 16 H 5.778439 6.907879 5.838921 6.913906 5.773105 17 C 3.323629 3.307614 1.500729 2.129909 2.136752 18 H 4.207997 4.201450 2.192724 2.515130 2.504224 19 C 2.132919 2.123497 2.575631 3.313467 3.320858 20 H 2.501384 2.508487 3.542451 4.206064 4.206826 21 O 4.565477 5.625707 4.114522 5.140226 3.934468 22 O 3.940083 5.135209 4.531539 5.631470 4.560815 23 H 2.441281 4.053623 3.762756 4.796839 3.539264 11 12 13 14 15 11 C 0.000000 12 C 2.289534 0.000000 13 C 2.289121 1.345009 0.000000 14 H 1.097995 2.990537 2.990761 0.000000 15 H 3.260394 2.247101 1.068977 3.892055 0.000000 16 H 1.097408 3.000005 2.998678 1.867982 3.905564 17 C 4.097087 3.677224 3.116194 3.878706 3.056127 18 H 4.582783 4.374932 3.522047 4.394687 3.212295 19 C 4.092622 3.108380 3.673919 3.875451 4.190716 20 H 4.581872 3.518313 4.375148 4.394564 4.988336 21 O 1.458541 2.260970 1.403798 2.083427 2.064356 22 O 1.457801 1.404251 2.260319 2.083379 3.322911 23 H 3.257968 1.064865 2.242484 3.891784 2.900208 16 17 18 19 20 16 H 0.000000 17 C 5.135516 0.000000 18 H 5.528692 1.087191 0.000000 19 C 5.131238 2.842736 3.929699 0.000000 20 H 5.528097 3.931219 5.018046 1.088629 0.000000 21 O 2.083154 3.386237 3.622250 4.250519 4.982606 22 O 2.082781 4.255366 4.983565 3.382106 3.621804 23 H 3.902244 4.196981 4.989775 3.057415 3.218045 21 22 23 21 O 0.000000 22 O 2.333989 0.000000 23 H 3.319213 2.063799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7838395 0.8868945 0.8466956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.6570470989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000316 0.000061 0.000156 Rot= 1.000000 -0.000007 -0.000075 0.000009 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) = -0.540526946168E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402386 0.000562477 0.000859211 2 6 0.002335086 0.001300707 -0.000543797 3 1 0.000151585 -0.000014007 -0.000082866 4 1 0.000345568 -0.000095125 -0.000435254 5 6 0.000671699 0.000887601 0.000597462 6 1 -0.000212768 -0.000142406 -0.000724174 7 1 0.001054475 -0.000302369 -0.000020777 8 6 0.001369507 0.000795121 0.000095554 9 1 -0.001227722 -0.000338436 -0.000103464 10 1 0.000367890 -0.000288250 0.001031280 11 6 -0.000179828 0.000264422 0.000199875 12 6 -0.002470953 0.000519812 -0.000738639 13 6 -0.000827068 0.001302075 -0.000999447 14 1 -0.000033663 -0.000012158 -0.000133521 15 1 -0.000490992 -0.000730027 0.000290077 16 1 0.000158928 -0.000016750 0.000013831 17 6 -0.000341999 -0.002182034 0.001421473 18 1 0.000163419 0.000580852 0.000122307 19 6 0.001104350 -0.000616584 0.000959605 20 1 -0.000085555 -0.000145546 -0.000075516 21 8 -0.001556011 -0.000269012 -0.000629212 22 8 -0.001277169 -0.000131413 -0.000713487 23 1 0.000578837 -0.000928948 -0.000390520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470953 RMS 0.000811162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25178 NET REACTION COORDINATE UP TO THIS POINT = 7.70944 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736799 -0.730619 1.487801 2 6 0 0.738695 0.731304 1.487522 3 1 0 0.155118 -1.226183 2.261395 4 1 0 0.157411 1.227188 2.260678 5 6 0 2.244030 -0.771406 -0.511115 6 1 0 1.893704 -1.137695 -1.501567 7 1 0 3.294893 -1.133646 -0.417172 8 6 0 2.243343 0.771722 -0.510424 9 1 0 3.288762 1.133519 -0.410190 10 1 0 1.899046 1.138709 -1.498454 11 6 0 -2.426738 0.000277 0.359509 12 6 0 -0.996456 -0.672090 -1.296005 13 6 0 -0.994072 0.673488 -1.294088 14 1 0 -2.086514 -0.000249 1.403319 15 1 0 -0.514823 1.449403 -1.845001 16 1 0 -3.511611 -0.000028 0.196285 17 6 0 1.416376 1.419334 0.559759 18 1 0 1.417916 2.509153 0.540993 19 6 0 1.420991 -1.421990 0.562558 20 1 0 1.417957 -2.509500 0.540538 21 8 0 -1.861769 1.167017 -0.307121 22 8 0 -1.861293 -1.166976 -0.307527 23 1 0 -0.511420 -1.451548 -1.843343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461925 0.000000 3 H 1.087375 2.184307 0.000000 4 H 2.183126 1.086996 2.453372 0.000000 5 C 2.503812 2.918685 3.501027 4.003897 0.000000 6 H 3.231170 3.709698 4.146130 4.770940 1.112605 7 H 3.214841 3.693244 4.128132 4.752706 1.115508 8 C 2.918836 2.501477 4.004408 3.498223 1.543128 9 H 3.686448 3.204050 4.746082 4.116755 2.174946 10 H 3.709842 3.229311 4.771841 4.143935 2.177703 11 C 3.437327 3.439009 3.433271 3.434761 4.813476 12 C 3.279814 3.567673 3.779978 4.193884 3.335665 13 C 3.564596 3.277679 4.191759 3.777415 3.631263 14 H 2.917477 2.919600 2.695203 2.697567 4.797223 15 H 4.174521 3.632173 4.946723 4.166279 3.784510 16 H 4.500085 4.501915 4.383267 4.385146 5.850029 17 C 2.438316 1.339172 3.388967 2.124862 2.575096 18 H 3.443325 2.125559 4.301996 2.487895 3.542804 19 C 1.342457 2.440854 2.127634 3.390928 1.501141 20 H 2.127370 3.443979 2.490585 4.302406 2.193021 21 O 3.684471 3.189514 4.048767 3.267155 4.544962 22 O 3.188054 3.685865 3.266309 4.050045 4.129358 23 H 3.629644 4.174003 4.164605 4.946307 3.135272 6 7 8 9 10 6 H 0.000000 7 H 1.771796 0.000000 8 C 2.179561 2.178275 0.000000 9 H 2.880226 2.267184 1.110786 0.000000 10 H 2.276413 2.877700 1.108794 1.765122 0.000000 11 C 4.839918 5.884393 4.812646 5.877382 4.843601 12 C 2.934632 4.404663 3.632909 4.733707 3.421098 13 C 3.415067 4.736026 3.332362 4.397224 2.937402 14 H 5.057102 5.792955 4.796458 5.785140 5.059862 15 H 3.551342 4.819209 3.138125 4.077466 2.458331 16 H 5.778790 6.927476 5.849319 6.920825 5.783086 17 C 3.318931 3.316764 1.499522 2.127986 2.132596 18 H 4.206890 4.208456 2.192138 2.509419 2.503787 19 C 2.136560 2.134133 2.576805 3.311410 3.321670 20 H 2.505669 2.516560 3.542909 4.204211 4.206943 21 O 4.565301 5.647683 4.129108 5.151671 3.945099 22 O 3.940379 5.157459 4.543979 5.641444 4.568878 23 H 2.449477 4.077137 3.782635 4.814342 3.555099 11 12 13 14 15 11 C 0.000000 12 C 2.288780 0.000000 13 C 2.289133 1.345581 0.000000 14 H 1.097858 2.987633 2.987199 0.000000 15 H 3.258105 2.243680 1.065471 3.888867 0.000000 16 H 1.097083 3.000767 3.002139 1.867574 3.904925 17 C 4.101627 3.693193 3.131022 3.872602 3.084364 18 H 4.594427 4.395914 3.543287 4.395650 3.248310 19 C 4.107200 3.140168 3.697390 3.876961 4.217655 20 H 4.594936 3.546598 4.394901 4.395685 5.009925 21 O 1.457693 2.260304 1.403771 2.082937 2.063753 22 O 1.458473 1.403548 2.261124 2.083019 3.319977 23 H 3.260184 1.068828 2.247312 3.889474 2.900954 16 17 18 19 20 16 H 0.000000 17 C 5.141183 0.000000 18 H 5.542116 1.089982 0.000000 19 C 5.146523 2.841329 3.931203 0.000000 20 H 5.542256 3.928881 5.018653 1.087737 0.000000 21 O 2.082640 3.400203 3.643757 4.270341 4.999191 22 O 2.083061 4.264305 4.998712 3.405212 3.643496 23 H 3.907447 4.211088 5.009446 3.086008 3.244172 21 22 23 21 O 0.000000 22 O 2.333993 0.000000 23 H 3.322695 2.064430 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7802950 0.8797898 0.8411057 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.1803004556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000424 -0.000041 0.000148 Rot= 1.000000 -0.000003 -0.000106 -0.000007 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) = -0.543054108911E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002192421 -0.000974944 -0.000225250 2 6 -0.000589882 -0.001557899 0.001867034 3 1 -0.000163653 -0.000004927 0.000042060 4 1 -0.000279082 0.000153107 0.000411058 5 6 0.001520750 -0.001223519 -0.000395997 6 1 0.000601126 0.000383531 0.001492901 7 1 -0.002199591 0.000582604 0.000058412 8 6 0.000616831 -0.000648768 0.000082971 9 1 0.000218776 0.000119412 0.000183285 10 1 -0.000025816 0.000093024 -0.000345848 11 6 -0.000162824 -0.000289411 0.000291789 12 6 -0.000719295 -0.000555023 -0.001114090 13 6 -0.002183553 -0.001009125 -0.001004021 14 1 -0.000015303 0.000007103 0.000012977 15 1 0.000514462 0.000652718 -0.000208538 16 1 0.000033838 0.000019482 -0.000049010 17 6 0.003028531 0.002343094 -0.000641485 18 1 -0.000229094 -0.000428787 -0.000185520 19 6 0.000769325 0.001501017 0.000388597 20 1 0.000091828 -0.000336529 0.000077949 21 8 -0.001210924 0.000280862 -0.000530437 22 8 -0.001431832 0.000204252 -0.000567541 23 1 -0.000377037 0.000688726 0.000358705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028531 RMS 0.000921042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 7.96056 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746293 -0.731520 1.491228 2 6 0 0.743872 0.730537 1.491425 3 1 0 0.167302 -1.227497 2.266561 4 1 0 0.165949 1.226748 2.267186 5 6 0 2.250050 -0.771599 -0.507468 6 1 0 1.908906 -1.138999 -1.493289 7 1 0 3.292634 -1.132208 -0.403724 8 6 0 2.250835 0.771470 -0.507048 9 1 0 3.295847 1.131476 -0.403492 10 1 0 1.909134 1.139921 -1.493877 11 6 0 -2.428984 -0.000226 0.360964 12 6 0 -1.007312 -0.673283 -1.302909 13 6 0 -1.008938 0.672258 -1.304349 14 1 0 -2.078734 -0.000034 1.401558 15 1 0 -0.528367 1.451271 -1.855076 16 1 0 -3.515292 0.000028 0.207615 17 6 0 1.429341 1.422516 0.565950 18 1 0 1.428774 2.510078 0.546268 19 6 0 1.426048 -1.420175 0.564129 20 1 0 1.430527 -2.510387 0.547640 21 8 0 -1.869635 1.167095 -0.311110 22 8 0 -1.870038 -1.167043 -0.311154 23 1 0 -0.529748 -1.450965 -1.855273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462059 0.000000 3 H 1.087367 2.183384 0.000000 4 H 2.184885 1.087210 2.454246 0.000000 5 C 2.501535 2.918999 3.498703 4.004444 0.000000 6 H 3.228785 3.709581 4.144574 4.772403 1.105986 7 H 3.199257 3.682064 4.111837 4.740737 1.108054 8 C 2.918172 2.503299 4.003734 3.500057 1.543069 9 H 3.682519 3.203754 4.741491 4.115563 2.173982 10 H 3.710167 3.230706 4.772792 4.146302 2.177874 11 C 3.448865 3.446588 3.446476 3.445696 4.821053 12 C 3.299351 3.584084 3.798419 4.210966 3.354519 13 C 3.587015 3.300317 4.212364 3.800484 3.652499 14 H 2.919569 2.917004 2.701771 2.700538 4.793543 15 H 4.193695 3.652002 4.964639 4.186349 3.804838 16 H 4.510424 4.508025 4.394038 4.392972 5.860539 17 C 2.441836 1.343580 3.392254 2.128071 2.576806 18 H 3.444805 2.128187 4.303509 2.490626 3.543198 19 C 1.340084 2.439427 2.125992 3.390347 1.499317 20 H 2.126712 3.444679 2.489224 4.303740 2.192773 21 O 3.700843 3.204705 4.065412 3.285540 4.557290 22 O 3.206781 3.699003 3.286187 4.064888 4.143674 23 H 3.653074 4.193023 4.186327 4.964756 3.163130 6 7 8 9 10 6 H 0.000000 7 H 1.761221 0.000000 8 C 2.177034 2.172558 0.000000 9 H 2.875121 2.263687 1.110126 0.000000 10 H 2.278921 2.874905 1.107406 1.764081 0.000000 11 C 4.853077 5.882435 4.821790 5.885477 4.853827 12 C 2.959301 4.416863 3.651879 4.752187 3.439453 13 C 3.439501 4.750868 3.357328 4.421946 2.961381 14 H 5.057534 5.778620 4.794075 5.781405 5.058274 15 H 3.575009 4.835373 3.162795 4.102923 2.483710 16 H 5.797619 6.928459 5.861235 6.931467 5.798174 17 C 3.321417 3.307377 1.500013 2.123292 2.133764 18 H 4.207860 4.200322 2.192719 2.507698 2.504050 19 C 2.131943 2.122217 2.575073 3.308075 3.320069 20 H 2.504984 2.504378 3.543424 4.200862 4.209704 21 O 4.581811 5.651937 4.144053 5.166431 3.959642 22 O 3.959627 5.163618 4.558267 5.654917 4.582909 23 H 2.485033 4.101122 3.806385 4.838579 3.576513 11 12 13 14 15 11 C 0.000000 12 C 2.289679 0.000000 13 C 2.289548 1.345543 0.000000 14 H 1.097958 2.985858 2.986364 0.000000 15 H 3.260371 2.246777 1.068228 3.887877 0.000000 16 H 1.097078 3.004163 3.003287 1.867940 3.909286 17 C 4.117388 3.717833 3.163244 3.876658 3.113649 18 H 4.606328 4.414494 3.569987 4.397135 3.273824 19 C 4.113248 3.156726 3.714653 3.873188 4.232906 20 H 4.607775 3.569670 4.417022 4.398404 5.030412 21 O 1.458490 2.261472 1.404345 2.083062 2.064845 22 O 1.457953 1.404162 2.260742 2.082990 3.322550 23 H 3.259363 1.066753 2.245265 3.887352 2.902236 16 17 18 19 20 16 H 0.000000 17 C 5.157642 0.000000 18 H 5.555072 1.087740 0.000000 19 C 5.153729 2.842694 3.930294 0.000000 20 H 5.556881 3.932946 5.020465 1.090346 0.000000 21 O 2.083101 3.423115 3.663086 4.280367 5.015217 22 O 2.082796 4.284977 5.013835 3.419705 3.665492 23 H 3.908242 4.237599 5.029221 3.111205 3.277048 21 22 23 21 O 0.000000 22 O 2.334138 0.000000 23 H 3.321742 2.064289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7766108 0.8728412 0.8353837 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.7097567888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000531 0.000005 0.000510 Rot= 1.000000 0.000007 -0.000004 0.000006 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) = -0.545412486301E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059227 0.001098459 0.001296678 2 6 0.003004706 0.001467568 -0.001097036 3 1 -0.000210496 -0.000074902 0.000175943 4 1 -0.000307585 -0.000049145 -0.000012196 5 6 0.000003150 0.000900084 0.001221078 6 1 -0.000623459 -0.000431595 -0.001498728 7 1 0.001823949 -0.000493745 0.000024027 8 6 0.000695390 0.000102547 0.001213559 9 1 0.000873174 0.000146664 -0.000146098 10 1 -0.000403562 0.000235826 -0.000764856 11 6 -0.000007318 0.000220438 0.000109908 12 6 -0.001898827 0.000506421 -0.000802390 13 6 -0.001135250 0.000305884 -0.000660796 14 1 -0.000046501 -0.000002602 -0.000008417 15 1 -0.000204900 -0.000476519 0.000300060 16 1 0.000068582 -0.000016167 -0.000045682 17 6 -0.001181195 -0.002107010 0.002037571 18 1 0.000004188 0.000308191 0.000037539 19 6 0.001671110 -0.001787477 0.000246146 20 1 -0.000272650 0.000682954 -0.000200291 21 8 -0.001032983 -0.000409049 -0.000830992 22 8 -0.000981076 -0.000019050 -0.000651800 23 1 0.000220778 -0.000107774 0.000056774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004706 RMS 0.000889278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24769 NET REACTION COORDINATE UP TO THIS POINT = 8.20825 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753257 -0.730969 1.495932 2 6 0 0.755582 0.731391 1.496114 3 1 0 0.171021 -1.225882 2.271104 4 1 0 0.171286 1.225375 2.271177 5 6 0 2.257992 -0.771484 -0.502871 6 1 0 1.910879 -1.140099 -1.490434 7 1 0 3.305430 -1.131513 -0.403861 8 6 0 2.256748 0.771803 -0.504123 9 1 0 3.305898 1.134297 -0.411643 10 1 0 1.903668 1.138093 -1.492783 11 6 0 -2.431339 0.000152 0.361422 12 6 0 -1.021266 -0.672021 -1.311802 13 6 0 -1.020081 0.673082 -1.310404 14 1 0 -2.071165 -0.000122 1.398971 15 1 0 -0.544167 1.449930 -1.864831 16 1 0 -3.519242 0.000028 0.218417 17 6 0 1.434366 1.419719 0.570248 18 1 0 1.436489 2.508678 0.551770 19 6 0 1.437392 -1.421837 0.570877 20 1 0 1.435963 -2.508352 0.550124 21 8 0 -1.878498 1.166921 -0.316121 22 8 0 -1.878231 -1.166870 -0.316275 23 1 0 -0.543790 -1.449266 -1.865540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462362 0.000000 3 H 1.088498 2.184774 0.000000 4 H 2.183341 1.089103 2.451257 0.000000 5 C 2.502216 2.917501 3.500981 4.004639 0.000000 6 H 3.228909 3.708996 4.145315 4.771935 1.109795 7 H 3.206749 3.685381 4.121755 4.746958 1.112002 8 C 2.918738 2.501216 4.005357 3.501024 1.543288 9 H 3.692429 3.210293 4.753423 4.126937 2.176794 10 H 3.708000 3.227540 4.770461 4.144414 2.179899 11 C 3.458801 3.461027 3.452871 3.452824 4.830348 12 C 3.322014 3.607097 3.816481 4.226114 3.379024 13 C 3.604388 3.321585 4.225161 3.814723 3.672145 14 H 2.919058 2.921481 2.700093 2.700218 4.790993 15 H 4.211219 3.674453 4.977693 4.203435 3.826450 16 H 4.518920 4.521230 4.397091 4.397191 5.872982 17 C 2.438496 1.338570 3.389418 2.127510 2.575134 18 H 3.442900 2.124657 4.301680 2.490776 3.542118 19 C 1.342038 2.440761 2.129053 3.391427 1.499759 20 H 2.125966 3.442927 2.491301 4.301413 2.191173 21 O 3.716404 3.226804 4.076734 3.301385 4.571963 22 O 3.224722 3.718215 3.301128 4.076551 4.159266 23 H 3.673932 4.212404 4.203889 4.977697 3.188454 6 7 8 9 10 6 H 0.000000 7 H 1.767905 0.000000 8 C 2.178945 2.175407 0.000000 9 H 2.877975 2.265823 1.113853 0.000000 10 H 2.278204 2.881285 1.111883 1.770629 0.000000 11 C 4.856377 5.897190 4.829366 5.899136 4.850287 12 C 2.974640 4.444749 3.671832 4.774665 3.444490 13 C 3.451168 4.773723 3.376010 4.442363 2.966110 14 H 5.050236 5.782562 4.790456 5.786021 5.045501 15 H 3.588269 4.859803 3.186928 4.127273 2.495508 16 H 5.805710 6.945773 5.871947 6.947379 5.799254 17 C 3.320563 3.310370 1.500127 2.132652 2.134399 18 H 4.208231 4.202042 2.191910 2.512325 2.505386 19 C 2.133675 2.126962 2.576631 3.315189 3.321047 20 H 2.502307 2.510115 3.541827 4.206012 4.205803 21 O 4.589196 5.671297 4.158332 5.185378 3.961079 22 O 3.966953 5.184521 4.570754 5.672711 4.582553 23 H 2.502337 4.129645 3.824868 4.858880 3.580981 11 12 13 14 15 11 C 0.000000 12 C 2.289062 0.000000 13 C 2.288993 1.345105 0.000000 14 H 1.098286 2.983627 2.983068 0.000000 15 H 3.258755 2.244135 1.066479 3.884171 0.000000 16 H 1.097261 3.005512 3.006011 1.868323 3.910653 17 C 4.123404 3.734652 3.180980 3.871884 3.137694 18 H 4.614004 4.430611 3.587735 4.394936 3.299077 19 C 4.127106 3.186174 3.737255 3.875176 4.255150 20 H 4.613484 3.588434 4.428910 4.394509 5.041917 21 O 1.458097 2.260074 1.403337 2.083423 2.063743 22 O 1.458473 1.403687 2.260561 2.083409 3.320451 23 H 3.259297 1.067107 2.244858 3.884575 2.899196 16 17 18 19 20 16 H 0.000000 17 C 5.165030 0.000000 18 H 5.564505 1.089118 0.000000 19 C 5.168573 2.841557 3.930561 0.000000 20 H 5.563816 3.928123 5.017030 1.086714 0.000000 21 O 2.083125 3.438696 3.680039 4.299251 5.024307 22 O 2.083378 4.295308 5.024990 3.441715 3.678873 23 H 3.911092 4.251734 5.042838 3.140376 3.297957 21 22 23 21 O 0.000000 22 O 2.333791 0.000000 23 H 3.320629 2.064147 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7735874 0.8657936 0.8298031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.2407799326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000175 0.000018 0.000018 Rot= 1.000000 0.000008 -0.000089 -0.000009 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) = -0.547702088326E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462201 -0.000574412 0.000398220 2 6 -0.001659985 -0.001889583 0.002896299 3 1 0.000207046 0.000170369 -0.000399606 4 1 0.000450174 -0.000106746 -0.000378688 5 6 0.001229711 0.000052765 0.000113894 6 1 0.000087541 0.000097241 0.000206749 7 1 -0.000245780 0.000074550 -0.000119284 8 6 0.000986955 0.000264359 -0.000714473 9 1 -0.001445058 -0.000274539 0.000077931 10 1 0.000488005 -0.000375879 0.001062770 11 6 -0.000129245 -0.000172473 0.000202793 12 6 -0.001062511 -0.000463853 -0.000741599 13 6 -0.001443496 0.000018858 -0.001026960 14 1 -0.000083615 0.000004757 -0.000139835 15 1 0.000286636 0.000294436 -0.000044398 16 1 0.000193097 0.000011457 -0.000061332 17 6 0.003269958 0.002102726 -0.001672467 18 1 -0.000132884 -0.000002433 -0.000141219 19 6 -0.000179266 0.001422729 0.000928582 20 1 0.000041651 -0.000959276 0.000029885 21 8 -0.001209453 0.000222437 -0.000153057 22 8 -0.001195853 0.000115403 -0.000373010 23 1 0.000084170 -0.000032891 0.000048805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269958 RMS 0.000893690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24620 NET REACTION COORDINATE UP TO THIS POINT = 8.45445 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761997 -0.731315 1.500909 2 6 0 0.758663 0.730097 1.500463 3 1 0 0.180927 -1.226599 2.275298 4 1 0 0.180241 1.226264 2.275041 5 6 0 2.264327 -0.771557 -0.501237 6 1 0 1.906972 -1.137110 -1.488783 7 1 0 3.314177 -1.134646 -0.413667 8 6 0 2.265252 0.771488 -0.499809 9 1 0 3.309021 1.131907 -0.400836 10 1 0 1.918518 1.138933 -1.484395 11 6 0 -2.433619 -0.000244 0.361934 12 6 0 -1.033100 -0.673111 -1.319066 13 6 0 -1.034472 0.672314 -1.320604 14 1 0 -2.065027 0.000007 1.395923 15 1 0 -0.559141 1.450927 -1.875719 16 1 0 -3.522124 -0.000022 0.227843 17 6 0 1.447406 1.422509 0.575336 18 1 0 1.448727 2.510178 0.557453 19 6 0 1.444438 -1.420130 0.575266 20 1 0 1.449427 -2.510270 0.558768 21 8 0 -1.886268 1.167046 -0.319677 22 8 0 -1.886613 -1.167042 -0.319726 23 1 0 -0.560280 -1.450227 -1.876073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461417 0.000000 3 H 1.087487 2.182386 0.000000 4 H 2.183996 1.086611 2.452863 0.000000 5 C 2.503438 2.920410 3.500966 4.005299 0.000000 6 H 3.227056 3.706841 4.141925 4.767966 1.112015 7 H 3.215882 3.697542 4.129921 4.756533 1.114311 8 C 2.919086 2.504518 4.004745 3.500554 1.543047 9 H 3.684503 3.206356 4.744388 4.118068 2.173624 10 H 3.707750 3.228280 4.769723 4.142776 2.176272 11 C 3.470402 3.467032 3.464211 3.463605 4.838458 12 C 3.343355 3.623418 3.834014 4.242338 3.398759 13 C 3.627452 3.343216 4.244240 3.835499 3.692994 14 H 2.921971 2.918421 2.705951 2.705140 4.789345 15 H 4.231926 3.695241 4.994776 4.222081 3.847155 16 H 4.528707 4.525237 4.405582 4.404805 5.883013 17 C 2.442423 1.345236 3.392877 2.129135 2.576877 18 H 3.445140 2.129353 4.303698 2.491506 3.543419 19 C 1.340525 2.439213 2.126975 3.389813 1.500574 20 H 2.127174 3.444405 2.490659 4.303268 2.193352 21 O 3.732508 3.240292 4.091055 3.317609 4.584603 22 O 3.243409 3.729572 3.318496 4.090552 4.173686 23 H 3.697195 4.230180 4.222946 4.994369 3.213902 6 7 8 9 10 6 H 0.000000 7 H 1.770905 0.000000 8 C 2.179261 2.177387 0.000000 9 H 2.880591 2.266595 1.108671 0.000000 10 H 2.276077 2.874628 1.106639 1.762853 0.000000 11 C 4.853694 5.909787 4.839169 5.902669 4.862895 12 C 2.981296 4.464480 3.692855 4.791164 3.467404 13 C 3.457513 4.795664 3.401723 4.463534 2.994113 14 H 5.038982 5.787736 4.789603 5.778402 5.045990 15 H 3.595743 4.881125 3.214337 4.152076 2.527700 16 H 5.806450 6.959449 5.883743 6.952773 5.816320 17 C 3.320156 3.316927 1.499545 2.122021 2.131867 18 H 4.207111 4.208055 2.192614 2.505722 2.504029 19 C 2.134089 2.134342 2.575406 3.307921 3.319000 20 H 2.507465 2.513019 3.543458 4.200522 4.208474 21 O 4.589620 5.687816 4.174210 5.196042 3.979166 22 O 3.969745 5.201739 4.585664 5.682109 4.599239 23 H 2.517016 4.153269 3.848864 4.880085 3.605774 11 12 13 14 15 11 C 0.000000 12 C 2.289097 0.000000 13 C 2.289296 1.345427 0.000000 14 H 1.097723 2.981464 2.982207 0.000000 15 H 3.259855 2.246339 1.067863 3.882847 0.000000 16 H 1.096734 3.006862 3.006349 1.867497 3.912735 17 C 4.139096 3.759428 3.212025 3.877378 3.167761 18 H 4.627424 4.451306 3.615401 4.398916 3.327743 19 C 4.135325 3.206981 3.757345 3.873836 4.273713 20 H 4.627853 3.614465 4.453160 4.399284 5.064795 21 O 1.458339 2.261162 1.404340 2.082600 2.064733 22 O 1.457839 1.403970 2.260781 2.082615 3.322207 23 H 3.258915 1.066642 2.244679 3.882448 2.901154 16 17 18 19 20 16 H 0.000000 17 C 5.180789 0.000000 18 H 5.578451 1.087817 0.000000 19 C 5.177273 2.842641 3.930352 0.000000 20 H 5.579174 3.932815 5.020449 1.090276 0.000000 21 O 2.082751 3.461169 3.700751 4.311381 5.041942 22 O 2.082466 4.315390 5.041417 3.458462 3.702050 23 H 3.911787 4.277011 5.063889 3.166837 3.330324 21 22 23 21 O 0.000000 22 O 2.334088 0.000000 23 H 3.321255 2.064357 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7692992 0.8587042 0.8240656 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.7358775717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000447 -0.000019 0.000219 Rot= 1.000000 -0.000035 -0.000056 0.000016 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) = -0.549383608493E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061335 0.000598584 0.000598910 2 6 0.004183463 0.002686122 -0.002725685 3 1 -0.000047297 -0.000166024 0.000138747 4 1 -0.000362419 0.000128973 0.000144284 5 6 0.000705712 -0.000802868 -0.000390716 6 1 0.000486043 0.000339952 0.001081601 7 1 -0.001733166 0.000361961 0.000154932 8 6 0.000427874 -0.000630765 0.001447388 9 1 0.001551763 0.000317064 -0.000104891 10 1 -0.000540819 0.000450013 -0.001196571 11 6 -0.000105984 0.000228864 0.000129898 12 6 -0.001535835 0.000341985 -0.000723448 13 6 -0.001015896 0.000365530 -0.000371156 14 1 0.000001396 -0.000007822 0.000192020 15 1 -0.000109877 -0.000333229 0.000196523 16 1 -0.000085356 -0.000015284 -0.000089332 17 6 -0.002720264 -0.002991331 0.003473851 18 1 -0.000010329 0.000212355 0.000061323 19 6 0.002263310 -0.001221974 -0.000524383 20 1 -0.000149256 0.000717650 -0.000099554 21 8 -0.000760717 -0.000301073 -0.000808126 22 8 -0.000734393 -0.000081592 -0.000600337 23 1 0.000230714 -0.000197093 0.000014725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183463 RMS 0.001135739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24845 NET REACTION COORDINATE UP TO THIS POINT = 8.70290 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769662 -0.730319 1.504423 2 6 0 0.772467 0.732065 1.504999 3 1 0 0.195274 -1.226884 2.281901 4 1 0 0.194565 1.227449 2.282010 5 6 0 2.270282 -0.771392 -0.497075 6 1 0 1.922845 -1.136948 -1.481179 7 1 0 3.312698 -1.133701 -0.399580 8 6 0 2.271194 0.771554 -0.495243 9 1 0 3.320449 1.131752 -0.401562 10 1 0 1.920215 1.140663 -1.481626 11 6 0 -2.436033 0.000145 0.362234 12 6 0 -1.046678 -0.672781 -1.328113 13 6 0 -1.045497 0.672970 -1.326974 14 1 0 -2.058239 0.000073 1.393392 15 1 0 -0.577049 1.450007 -1.888078 16 1 0 -3.525837 -0.000109 0.237379 17 6 0 1.449741 1.419714 0.579387 18 1 0 1.457271 2.509815 0.563265 19 6 0 1.453135 -1.421626 0.579039 20 1 0 1.458895 -2.510208 0.563974 21 8 0 -1.894382 1.166773 -0.324354 22 8 0 -1.894217 -1.167047 -0.324120 23 1 0 -0.577171 -1.451496 -1.888008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462387 0.000000 3 H 1.086725 2.184996 0.000000 4 H 2.183629 1.087714 2.454333 0.000000 5 C 2.501907 2.917556 3.497976 4.003409 0.000000 6 H 3.226297 3.705919 4.141661 4.768534 1.105805 7 H 3.202339 3.682564 4.113071 4.742227 1.107883 8 C 2.916999 2.499742 4.001965 3.497622 1.542948 9 H 3.688712 3.207325 4.746667 4.120906 2.175760 10 H 3.706863 3.225556 4.769155 4.141299 2.178955 11 C 3.480612 3.483690 3.480589 3.480210 4.845935 12 C 3.365362 3.648206 3.857678 4.264335 3.420903 13 C 3.644288 3.365792 4.262973 3.856160 3.710702 14 H 2.922811 2.925946 2.715362 2.714999 4.785929 15 H 4.251649 3.721506 5.015073 4.246711 3.869987 16 H 4.537612 4.540744 4.419470 4.419141 5.893157 17 C 2.437385 1.337281 3.387731 2.123996 2.575462 18 H 3.443408 2.125139 4.302240 2.488569 3.542828 19 C 1.342153 2.441126 2.126000 3.391417 1.499518 20 H 2.127790 3.445148 2.488962 4.303518 2.192636 21 O 3.747068 3.263064 4.109601 3.340736 4.596819 22 O 3.260453 3.750134 3.340793 4.109567 4.186825 23 H 3.720570 4.254639 4.246794 5.016111 3.241176 6 7 8 9 10 6 H 0.000000 7 H 1.761124 0.000000 8 C 2.176189 2.173449 0.000000 9 H 2.875042 2.265467 1.113307 0.000000 10 H 2.277613 2.877945 1.110126 1.768409 0.000000 11 C 4.867337 5.908797 4.846476 5.916164 4.865953 12 C 3.009476 4.480935 3.713227 4.815250 3.480604 13 C 3.480034 4.808117 3.420810 4.486463 3.006344 14 H 5.040337 5.774699 4.786033 5.782113 5.039322 15 H 3.620411 4.901154 3.242342 4.183480 2.548966 16 H 5.825288 6.961057 5.893876 6.968571 5.823729 17 C 3.317571 3.308914 1.499908 2.131837 2.132367 18 H 4.206589 4.200583 2.191908 2.510255 2.504092 19 C 2.132174 2.120983 2.575527 3.311823 3.321119 20 H 2.506740 2.501958 3.542842 4.202560 4.210245 21 O 4.606148 5.693112 4.187771 5.215520 3.986366 22 O 3.988690 5.207568 4.597620 5.699404 4.606000 23 H 2.552357 4.177019 3.872328 4.906539 3.622343 11 12 13 14 15 11 C 0.000000 12 C 2.289194 0.000000 13 C 2.289040 1.345752 0.000000 14 H 1.098188 2.980365 2.979736 0.000000 15 H 3.259114 2.245070 1.066803 3.881272 0.000000 16 H 1.096933 3.008235 3.008707 1.868211 3.913535 17 C 4.142653 3.774812 3.227701 3.870905 3.193303 18 H 4.636451 4.469451 3.634674 4.398491 3.357191 19 C 4.146573 3.232193 3.776690 3.874809 4.295881 20 H 4.638215 3.637861 4.469932 4.399964 5.083399 21 O 1.458016 2.260551 1.403457 2.082952 2.064176 22 O 1.458418 1.403789 2.260908 2.083008 3.321125 23 H 3.259788 1.067856 2.246652 3.881778 2.901503 16 17 18 19 20 16 H 0.000000 17 C 5.185484 0.000000 18 H 5.589033 1.090246 0.000000 19 C 5.189182 2.841342 3.931475 0.000000 20 H 5.590601 3.929963 5.020024 1.088702 0.000000 21 O 2.082979 3.473311 3.718227 4.326870 5.055076 22 O 2.083077 4.323160 5.053636 3.476388 3.719699 23 H 3.913876 4.294212 5.083274 3.195208 3.358370 21 22 23 21 O 0.000000 22 O 2.333820 0.000000 23 H 3.321956 2.064283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7668897 0.8523757 0.8188320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3286372154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000485 0.000011 0.000361 Rot= 1.000000 0.000033 -0.000039 -0.000007 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) = -0.550973974997E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002049597 -0.000725523 -0.000138579 2 6 -0.002300254 -0.002738013 0.003433686 3 1 -0.000533810 0.000032438 0.000264698 4 1 -0.000211570 -0.000034006 0.000193967 5 6 0.000109178 0.000746609 0.001465709 6 1 -0.000791647 -0.000539691 -0.001523652 7 1 0.001972340 -0.000379885 -0.000091098 8 6 0.001006048 0.000439496 -0.000466602 9 1 -0.001101262 -0.000143875 0.000142497 10 1 0.000129569 -0.000196675 0.000204160 11 6 -0.000018147 -0.000193887 0.000197625 12 6 -0.000965703 0.000062219 -0.000716400 13 6 -0.001328699 -0.000705986 -0.000978106 14 1 -0.000069785 0.000002137 0.000000765 15 1 0.000300281 0.000121276 0.000121938 16 1 0.000065217 0.000023214 -0.000093580 17 6 0.004353872 0.003319442 -0.002605650 18 1 -0.000327221 -0.000500540 -0.000194735 19 6 -0.000434670 0.000664656 0.001294898 20 1 -0.000222896 0.000057029 -0.000127229 21 8 -0.000857221 0.000182084 -0.000249906 22 8 -0.000869802 0.000154538 -0.000421201 23 1 0.000046585 0.000352944 0.000286795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353872 RMS 0.001135444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24300 NET REACTION COORDINATE UP TO THIS POINT = 8.94590 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778872 -0.731954 1.509928 2 6 0 0.776150 0.730059 1.509483 3 1 0 0.199823 -1.226118 2.288308 4 1 0 0.199028 1.225255 2.287274 5 6 0 2.277548 -0.771351 -0.492309 6 1 0 1.922308 -1.139147 -1.478305 7 1 0 3.326221 -1.132223 -0.400843 8 6 0 2.278345 0.772020 -0.493802 9 1 0 3.324693 1.133488 -0.400231 10 1 0 1.924378 1.138470 -1.479847 11 6 0 -2.437900 -0.000062 0.363406 12 6 0 -1.058958 -0.672547 -1.335993 13 6 0 -1.058920 0.672412 -1.336132 14 1 0 -2.050135 -0.000406 1.391463 15 1 0 -0.593017 1.448723 -1.899549 16 1 0 -3.529298 0.000201 0.248573 17 6 0 1.462423 1.422102 0.583934 18 1 0 1.461859 2.508805 0.566017 19 6 0 1.460238 -1.420700 0.584147 20 1 0 1.461374 -2.507784 0.564718 21 8 0 -1.901877 1.166981 -0.327925 22 8 0 -1.902157 -1.166900 -0.328551 23 1 0 -0.590822 -1.450305 -1.897612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462016 0.000000 3 H 1.088747 2.182968 0.000000 4 H 2.184296 1.087772 2.451373 0.000000 5 C 2.501307 2.918150 3.500797 4.004093 0.000000 6 H 3.225336 3.706007 4.142692 4.768614 1.110702 7 H 3.209400 3.690570 4.124889 4.750054 1.112794 8 C 2.919810 2.504296 4.006613 3.501908 1.543372 9 H 3.689144 3.210114 4.749820 4.123213 2.175638 10 H 3.708022 3.228207 4.771200 4.144341 2.178847 11 C 3.492536 3.489511 3.487986 3.486554 4.854131 12 C 3.388277 3.664923 3.876407 4.279281 3.442941 13 C 3.667395 3.386492 4.280820 3.875195 3.732091 14 H 2.924462 2.921540 2.714592 2.713569 4.782446 15 H 4.273402 3.743340 5.032049 4.266938 3.892197 16 H 4.548341 4.545269 4.423881 4.422383 5.904546 17 C 2.442266 1.344074 3.392951 2.129855 2.575648 18 H 3.443829 2.127031 4.302170 2.490978 3.541867 19 C 1.340038 2.439260 2.128537 3.390040 1.499469 20 H 2.124336 3.441764 2.490972 4.300731 2.190581 21 O 3.764316 3.277010 4.121740 3.355065 4.609961 22 O 3.279802 3.761668 3.357049 4.120670 4.201572 23 H 3.742115 4.269766 4.265831 5.029489 3.265487 6 7 8 9 10 6 H 0.000000 7 H 1.769731 0.000000 8 C 2.179121 2.175507 0.000000 9 H 2.879896 2.265711 1.110972 0.000000 10 H 2.277618 2.878448 1.109893 1.768185 0.000000 11 C 4.868350 5.923763 4.855295 5.922462 4.870657 12 C 3.020913 4.507284 3.732781 4.832578 3.492960 13 C 3.491372 4.833315 3.443367 4.506059 3.022900 14 H 5.031163 5.779150 4.783995 5.777946 5.033707 15 H 3.633370 4.926239 3.267839 4.206635 2.570930 16 H 5.830972 6.978702 5.905552 6.977284 5.833153 17 C 3.320289 3.311813 1.499950 2.126012 2.133785 18 H 4.206996 4.203302 2.192324 2.509040 2.505454 19 C 2.132250 2.129629 2.576684 3.311959 3.320369 20 H 2.501913 2.510404 3.541895 4.202611 4.205922 21 O 4.611506 5.711801 4.202114 5.227178 3.995993 22 O 3.993649 5.228993 4.611216 5.711119 4.613305 23 H 2.566799 4.205321 3.891212 4.924368 3.633526 11 12 13 14 15 11 C 0.000000 12 C 2.289470 0.000000 13 C 2.289594 1.344959 0.000000 14 H 1.098756 2.978795 2.979089 0.000000 15 H 3.259377 2.243765 1.066378 3.879939 0.000000 16 H 1.097423 3.010983 3.010968 1.869257 3.915915 17 C 4.157368 3.798821 3.256664 3.874751 3.223854 18 H 4.641507 4.482539 3.653058 4.394497 3.380134 19 C 4.154807 3.254692 3.796676 3.871913 4.314880 20 H 4.640424 3.651421 4.480932 4.393307 5.093827 21 O 1.458509 2.260659 1.404158 2.083523 2.064581 22 O 1.458539 1.403677 2.260385 2.083519 3.320146 23 H 3.259924 1.067462 2.245062 3.879409 2.899030 16 17 18 19 20 16 H 0.000000 17 C 5.201111 0.000000 18 H 5.595133 1.086850 0.000000 19 C 5.198754 2.842803 3.929547 0.000000 20 H 5.594350 3.929933 5.016588 1.087257 0.000000 21 O 2.083801 3.495009 3.730193 4.339561 5.060846 22 O 2.083936 4.342345 5.062377 3.493298 3.729509 23 H 3.917234 4.315624 5.094852 3.219760 3.375328 21 22 23 21 O 0.000000 22 O 2.333882 0.000000 23 H 3.321592 2.064430 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7626509 0.8455560 0.8134115 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.8358745009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000142 -0.000018 0.000102 Rot= 1.000000 -0.000001 -0.000063 -0.000005 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) = -0.552808874728E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528238 0.001136897 0.001693091 2 6 0.003103100 0.001696729 -0.001483835 3 1 0.000225099 0.000033982 -0.000451638 4 1 -0.000075671 -0.000037971 -0.000317317 5 6 0.001100910 0.000017230 -0.000567677 6 1 0.000260359 0.000231086 0.000463205 7 1 -0.000798457 0.000090988 -0.000042702 8 6 0.000275763 -0.000117328 0.000579427 9 1 0.000194899 -0.000001186 -0.000197158 10 1 0.000043702 -0.000067136 0.000266541 11 6 0.000053964 0.000027876 0.000122755 12 6 -0.001018273 -0.000622608 -0.000624388 13 6 -0.001378954 0.000299735 -0.000358124 14 1 -0.000183248 0.000001960 -0.000250393 15 1 0.000335992 0.000346292 -0.000002432 16 1 0.000375530 -0.000016561 -0.000103631 17 6 -0.001885219 -0.002680317 0.002256805 18 1 0.000115124 0.000788295 -0.000002022 19 6 0.001252323 -0.000223997 -0.000508793 20 1 0.000054526 -0.000870076 -0.000017795 21 8 -0.000721354 -0.000220417 -0.000435892 22 8 -0.000872019 0.000089739 -0.000187230 23 1 0.000070143 0.000096787 0.000169204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003103100 RMS 0.000831904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23971 NET REACTION COORDINATE UP TO THIS POINT = 9.18561 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786136 -0.730130 1.514719 2 6 0 0.788588 0.731697 1.514631 3 1 0 0.208381 -1.225814 2.291156 4 1 0 0.207108 1.225913 2.290886 5 6 0 2.284490 -0.771454 -0.490978 6 1 0 1.925116 -1.136589 -1.475468 7 1 0 3.331710 -1.134570 -0.404220 8 6 0 2.285118 0.771381 -0.488085 9 1 0 3.332190 1.132248 -0.395958 10 1 0 1.932770 1.139379 -1.472399 11 6 0 -2.440784 -0.000133 0.362272 12 6 0 -1.071738 -0.673120 -1.343730 13 6 0 -1.072904 0.672624 -1.344476 14 1 0 -2.048425 0.000373 1.386838 15 1 0 -0.605560 1.452832 -1.906819 16 1 0 -3.531260 -0.000082 0.253157 17 6 0 1.467529 1.419974 0.588998 18 1 0 1.474695 2.510319 0.572883 19 6 0 1.469619 -1.421044 0.588474 20 1 0 1.476558 -2.511407 0.573563 21 8 0 -1.909989 1.166892 -0.332512 22 8 0 -1.910030 -1.167035 -0.331629 23 1 0 -0.610555 -1.447888 -1.911069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461828 0.000000 3 H 1.087363 2.184371 0.000000 4 H 2.182616 1.088550 2.451727 0.000000 5 C 2.503916 2.918845 3.500992 4.005467 0.000000 6 H 3.225477 3.704440 4.140362 4.766381 1.109816 7 H 3.213386 3.692210 4.126568 4.753801 1.111778 8 C 2.917655 2.500410 4.003225 3.499630 1.542838 9 H 3.688025 3.206353 4.747549 4.122383 2.175038 10 H 3.705767 3.224547 4.767809 4.140980 2.176736 11 C 3.503433 3.506044 3.498708 3.497724 4.863249 12 C 3.409645 3.688434 3.893144 4.295603 3.464264 13 C 3.687647 3.412203 4.296926 3.893638 3.753121 14 H 2.929970 2.932543 2.722958 2.721522 4.784984 15 H 4.290579 3.764306 5.045854 4.281665 3.912090 16 H 4.556799 4.559375 4.431791 4.430666 5.913688 17 C 2.438074 1.338463 3.388656 2.126675 2.576069 18 H 3.444078 2.126295 4.302871 2.491588 3.543671 19 C 1.342551 2.440463 2.127901 3.390947 1.500400 20 H 2.129650 3.446250 2.492218 4.304447 2.193955 21 O 3.778894 3.299037 4.134751 3.371617 4.623413 22 O 3.296846 3.781057 3.371961 4.133529 4.216144 23 H 3.768547 4.294602 4.287035 5.047198 3.294769 6 7 8 9 10 6 H 0.000000 7 H 1.768073 0.000000 8 C 2.178274 2.176014 0.000000 9 H 2.879726 2.266834 1.111338 0.000000 10 H 2.275983 2.875566 1.108352 1.765546 0.000000 11 C 4.871335 5.932634 4.863383 5.931646 4.877754 12 C 3.035341 4.526143 3.753291 4.853062 3.511236 13 C 3.504074 4.852902 3.466911 4.529436 3.044389 14 H 5.027376 5.782892 4.784286 5.780184 5.032146 15 H 3.646298 4.945154 3.291383 4.229817 2.594243 16 H 5.835395 6.987100 5.913955 6.986449 5.842221 17 C 3.317743 3.314717 1.499745 2.128352 2.131793 18 H 4.206965 4.205764 2.192338 2.507592 2.504493 19 C 2.132662 2.129529 2.575024 3.310223 3.319258 20 H 2.507959 2.508651 3.543666 4.202329 4.209790 21 O 4.617402 5.725144 4.216581 5.242677 4.008354 22 O 4.002204 5.242343 4.623981 5.724658 4.624718 23 H 2.591579 4.232046 3.915988 4.949535 3.654433 11 12 13 14 15 11 C 0.000000 12 C 2.288589 0.000000 13 C 2.288381 1.345744 0.000000 14 H 1.097124 2.977165 2.977187 0.000000 15 H 3.260050 2.248124 1.069283 3.878102 0.000000 16 H 1.095922 3.008701 3.008070 1.866556 3.916143 17 C 4.164495 3.816327 3.278819 3.874758 3.244669 18 H 4.655932 4.504665 3.680170 4.401674 3.405093 19 C 4.166702 3.278917 3.818922 3.877428 4.334976 20 H 4.657973 3.680914 4.507404 4.404085 5.118858 21 O 1.458223 2.260723 1.403240 2.082329 2.064398 22 O 1.457690 1.403935 2.260748 2.082096 3.323638 23 H 3.257885 1.065284 2.243070 3.878289 2.900728 16 17 18 19 20 16 H 0.000000 17 C 5.207422 0.000000 18 H 5.609272 1.090487 0.000000 19 C 5.209641 2.841019 3.931397 0.000000 20 H 5.611387 3.931422 5.021727 1.090488 0.000000 21 O 2.081672 3.510108 3.752416 4.355155 5.081295 22 O 2.081380 4.352938 5.079118 3.511856 3.754422 23 H 3.912868 4.335135 5.117195 3.252008 3.414749 21 22 23 21 O 0.000000 22 O 2.333927 0.000000 23 H 3.319253 2.064496 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7598518 0.8388082 0.8078287 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.3875139750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000414 0.000068 0.000149 Rot= 1.000000 -0.000045 -0.000032 0.000015 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) = -0.554166153235E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001932257 -0.001287532 -0.000893676 2 6 -0.001942645 -0.001560719 0.002605528 3 1 -0.000123370 0.000030207 0.000037470 4 1 0.000262306 -0.000014423 -0.000131464 5 6 0.000221775 -0.000416570 0.000603239 6 1 0.000024764 0.000048674 0.000133255 7 1 -0.000344937 0.000077983 -0.000003716 8 6 0.000823745 -0.000123036 0.000214200 9 1 -0.000014190 0.000038237 0.000107507 10 1 -0.000286466 0.000200208 -0.000527149 11 6 -0.000140737 0.000157258 0.000022584 12 6 -0.001504811 0.001159926 -0.000462360 13 6 -0.000228588 0.000489031 -0.000906663 14 1 0.000163328 0.000003400 0.000530865 15 1 -0.000322532 -0.000908956 0.000491246 16 1 -0.000511424 0.000001530 -0.000086347 17 6 0.002781553 0.002608882 -0.001619709 18 1 -0.000269210 -0.000698764 -0.000132112 19 6 0.000171890 0.000120202 0.001161196 20 1 -0.000261838 0.000983238 -0.000074813 21 8 -0.000680084 0.000056196 -0.000263105 22 8 -0.000357354 -0.000198943 -0.000613463 23 1 0.000606567 -0.000766028 -0.000192515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781553 RMS 0.000852595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24645 NET REACTION COORDINATE UP TO THIS POINT = 9.43206 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796513 -0.731500 1.519338 2 6 0 0.793125 0.730344 1.519268 3 1 0 0.219353 -1.226851 2.296716 4 1 0 0.217728 1.226513 2.295849 5 6 0 2.291065 -0.771455 -0.486049 6 1 0 1.933661 -1.136726 -1.469664 7 1 0 3.336681 -1.134377 -0.397731 8 6 0 2.292615 0.771737 -0.485764 9 1 0 3.340682 1.133001 -0.397590 10 1 0 1.933526 1.138996 -1.470775 11 6 0 -2.443751 0.000241 0.362969 12 6 0 -1.086528 -0.672394 -1.353183 13 6 0 -1.084386 0.672979 -1.351775 14 1 0 -2.041473 -0.000199 1.385469 15 1 0 -0.625366 1.446894 -1.920794 16 1 0 -3.536553 0.000013 0.262897 17 6 0 1.478260 1.421818 0.592896 18 1 0 1.480957 2.509588 0.575682 19 6 0 1.477910 -1.421054 0.593724 20 1 0 1.481399 -2.508882 0.576642 21 8 0 -1.917999 1.166846 -0.335982 22 8 0 -1.917876 -1.167023 -0.336505 23 1 0 -0.619701 -1.453676 -1.916008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461847 0.000000 3 H 1.087568 2.182717 0.000000 4 H 2.184439 1.086436 2.453365 0.000000 5 C 2.501372 2.918994 3.499023 4.003693 0.000000 6 H 3.223576 3.704118 4.139154 4.765334 1.108449 7 H 3.207789 3.690765 4.121447 4.749425 1.110326 8 C 2.918642 2.504064 4.004368 3.499906 1.543192 9 H 3.691039 3.213491 4.750882 4.125069 2.176344 10 H 3.705715 3.226123 4.767558 4.139936 2.178839 11 C 3.517377 3.513892 3.512442 3.510446 4.871840 12 C 3.435217 3.708335 3.915931 4.315364 3.488534 13 C 3.708588 3.430921 4.315156 3.912423 3.772206 14 H 2.933749 2.930279 2.728805 2.727196 4.782081 15 H 4.312962 3.789404 5.064568 4.305746 3.935115 16 H 4.570472 4.567052 4.443922 4.442052 5.925978 17 C 2.441280 1.343768 3.391651 2.127706 2.575892 18 H 3.444358 2.128187 4.302858 2.490182 3.542428 19 C 1.340354 2.440097 2.126467 3.390413 1.499703 20 H 2.125284 3.443087 2.488979 4.301827 2.191695 21 O 3.796643 3.314012 4.150802 3.389900 4.636351 22 O 3.316887 3.793866 3.391929 4.149591 4.230133 23 H 3.785340 4.308960 4.301453 5.062058 3.314026 6 7 8 9 10 6 H 0.000000 7 H 1.765647 0.000000 8 C 2.176956 2.175108 0.000000 9 H 2.877622 2.267382 1.112084 0.000000 10 H 2.275722 2.878974 1.110887 1.769703 0.000000 11 C 4.879853 5.939647 4.873265 5.943169 4.880566 12 C 3.057894 4.548747 3.775783 4.875736 3.523590 13 C 3.521013 4.870581 3.487672 4.550089 3.055998 14 H 5.024457 5.778468 4.783483 5.781957 5.025585 15 H 3.664318 4.967947 3.321108 4.260072 2.616342 16 H 5.849546 6.997472 5.927499 7.001162 5.850185 17 C 3.317784 3.311978 1.499762 2.129106 2.132133 18 H 4.205234 4.203538 2.192164 2.510145 2.504262 19 C 2.132163 2.126075 2.576309 3.312977 3.320179 20 H 2.504940 2.506140 3.542490 4.203496 4.207534 21 O 4.628926 5.736819 4.231762 5.259150 4.015317 22 O 4.014885 5.255015 4.637812 5.739884 4.630074 23 H 2.611386 4.249714 3.934418 4.968010 3.665944 11 12 13 14 15 11 C 0.000000 12 C 2.289033 0.000000 13 C 2.289278 1.345375 0.000000 14 H 1.098788 2.977244 2.976859 0.000000 15 H 3.258052 2.241926 1.064625 3.876959 0.000000 16 H 1.097375 3.011057 3.012171 1.869608 3.916246 17 C 4.178028 3.840715 3.302977 3.877992 3.277882 18 H 4.663197 4.520787 3.697189 4.400262 3.434867 19 C 4.177648 3.305644 3.838658 3.877079 4.355650 20 H 4.663491 3.700157 4.519544 4.399808 5.130673 21 O 1.458052 2.260275 1.403798 2.083419 2.064208 22 O 1.458874 1.403365 2.260771 2.083735 3.318601 23 H 3.261099 1.070093 2.248766 3.877342 2.900579 16 17 18 19 20 16 H 0.000000 17 C 5.222910 0.000000 18 H 5.618827 1.087910 0.000000 19 C 5.222424 2.842872 3.930685 0.000000 20 H 5.618971 3.930735 5.018471 1.087968 0.000000 21 O 2.083236 3.530213 3.766562 4.369642 5.089181 22 O 2.083596 4.370312 5.089364 3.530045 3.766894 23 H 3.920314 4.354825 5.131155 3.271053 3.426570 21 22 23 21 O 0.000000 22 O 2.333869 0.000000 23 H 3.324032 2.064523 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561648 0.8320542 0.8022031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.9108050096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000321 -0.000121 0.000216 Rot= 1.000000 0.000069 -0.000058 -0.000016 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) = -0.555434449985E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253245 0.000783041 0.001078928 2 6 0.003053355 0.001450667 -0.002009663 3 1 -0.000117531 -0.000081033 0.000123615 4 1 -0.000478704 0.000076808 0.000268280 5 6 0.000483420 0.000399014 0.000464754 6 1 -0.000292613 -0.000205387 -0.000446071 7 1 0.000525324 -0.000090533 -0.000041404 8 6 0.000379705 0.000296080 -0.000059604 9 1 -0.000490499 -0.000120322 -0.000070349 10 1 0.000254964 -0.000218752 0.000514577 11 6 -0.000088479 -0.000296927 0.000148785 12 6 0.000144111 -0.001328298 -0.000707291 13 6 -0.001591596 -0.001118882 -0.000290284 14 1 -0.000174193 -0.000003573 -0.000235870 15 1 0.000711234 0.001060212 -0.000390428 16 1 0.000328808 0.000016850 -0.000052514 17 6 -0.001163550 -0.002013006 0.002056971 18 1 -0.000041096 0.000282701 0.000015630 19 6 0.000770625 -0.000107872 -0.000521233 20 1 0.000022151 -0.000456081 -0.000051394 21 8 -0.000558043 0.000140367 -0.000281581 22 8 -0.000847438 0.000310763 -0.000091617 23 1 -0.000576711 0.001224163 0.000577765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053355 RMS 0.000782073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24356 NET REACTION COORDINATE UP TO THIS POINT = 9.67563 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804482 -0.730948 1.524740 2 6 0 0.806371 0.731405 1.524207 3 1 0 0.229382 -1.225981 2.304012 4 1 0 0.227853 1.225422 2.302967 5 6 0 2.298004 -0.771306 -0.482153 6 1 0 1.935909 -1.137356 -1.466101 7 1 0 3.346079 -1.133889 -0.397542 8 6 0 2.298720 0.771826 -0.481273 9 1 0 3.344602 1.133019 -0.390421 10 1 0 1.943582 1.138898 -1.464727 11 6 0 -2.445690 -0.000236 0.363435 12 6 0 -1.097030 -0.673410 -1.360039 13 6 0 -1.099336 0.671989 -1.362018 14 1 0 -2.034142 -0.000098 1.382491 15 1 0 -0.637294 1.451534 -1.929926 16 1 0 -3.539596 0.000381 0.273707 17 6 0 1.483852 1.420464 0.597896 18 1 0 1.485034 2.508679 0.579117 19 6 0 1.484316 -1.420603 0.596742 20 1 0 1.486450 -2.508717 0.578390 21 8 0 -1.925400 1.167016 -0.340505 22 8 0 -1.926233 -1.166693 -0.340792 23 1 0 -0.641509 -1.447260 -1.931865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462355 0.000000 3 H 1.087687 2.184576 0.000000 4 H 2.183007 1.088670 2.451403 0.000000 5 C 2.501971 2.916949 3.499806 4.003666 0.000000 6 H 3.223418 3.702711 4.139304 4.765086 1.110522 7 H 3.212047 3.690875 4.125612 4.752097 1.112244 8 C 2.918076 2.500139 4.003899 3.499462 1.543132 9 H 3.687062 3.204639 4.746519 4.120316 2.174910 10 H 3.705507 3.223822 4.768074 4.140861 2.177141 11 C 3.527915 3.529673 3.524812 3.523046 4.879775 12 C 3.455575 3.730323 3.935730 4.333415 3.508065 13 C 3.731772 3.459125 4.336768 3.936983 3.794625 14 H 2.934648 2.936612 2.734141 2.732361 4.779032 15 H 4.333204 3.812320 5.083939 4.326313 3.956392 16 H 4.579404 4.581002 4.453235 4.451101 5.936700 17 C 2.439090 1.338595 3.389425 2.126698 2.575501 18 H 3.442751 2.124260 4.301117 2.489762 3.541964 19 C 1.341260 2.439455 2.127794 3.389889 1.499230 20 H 2.126293 3.443178 2.490663 4.301398 2.191340 21 O 3.812304 3.336087 4.166892 3.409964 4.649118 22 O 3.335698 3.814200 3.412503 4.165545 4.245055 23 H 3.814723 4.334441 4.330136 5.082600 3.346539 6 7 8 9 10 6 H 0.000000 7 H 1.769296 0.000000 8 C 2.178645 2.176171 0.000000 9 H 2.880296 2.266919 1.110217 0.000000 10 H 2.276267 2.876012 1.108173 1.765510 0.000000 11 C 4.882484 5.950533 4.880476 5.948113 4.889326 12 C 3.070051 4.569426 3.793686 4.891976 3.541290 13 C 3.535148 4.894193 3.511761 4.572213 3.080244 14 H 5.016884 5.779340 4.779454 5.775643 5.022573 15 H 3.679518 4.989977 3.343767 4.281007 2.641036 16 H 5.856836 7.010682 5.937261 7.008289 5.863754 17 C 3.317662 3.314137 1.499783 2.126449 2.131911 18 H 4.204732 4.205431 2.191614 2.508074 2.502771 19 C 2.130607 2.130015 2.575289 3.310005 3.318377 20 H 2.502516 2.510143 3.541840 4.201615 4.205757 21 O 4.635386 5.752035 4.244901 5.270348 4.029105 22 O 4.022849 5.272719 4.650572 5.750899 4.642676 23 H 2.637435 4.284065 3.958978 4.992291 3.686343 11 12 13 14 15 11 C 0.000000 12 C 2.289631 0.000000 13 C 2.289486 1.345402 0.000000 14 H 1.099021 2.975398 2.976221 0.000000 15 H 3.261508 2.247557 1.069435 3.876921 0.000000 16 H 1.097580 3.014838 3.013557 1.869705 3.922397 17 C 4.185052 3.857301 3.327813 3.874257 3.300016 18 H 4.668165 4.533549 3.717581 4.395904 3.452119 19 C 4.185311 3.324250 3.858878 3.874891 4.374294 20 H 4.669091 3.714865 4.535236 4.397080 5.146409 21 O 1.459009 2.261154 1.403896 2.083912 2.065533 22 O 1.458216 1.403485 2.259958 2.083817 3.322923 23 H 3.258428 1.064579 2.241773 3.875391 2.898797 16 17 18 19 20 16 H 0.000000 17 C 5.230370 0.000000 18 H 5.624211 1.088377 0.000000 19 C 5.230989 2.841067 3.929321 0.000000 20 H 5.625793 3.929231 5.017396 1.088271 0.000000 21 O 2.084207 3.545114 3.778469 4.381823 5.098637 22 O 2.083894 4.382145 5.098170 3.546165 3.780519 23 H 3.919071 4.375008 5.145549 3.303589 3.457786 21 22 23 21 O 0.000000 22 O 2.333709 0.000000 23 H 3.318922 2.064157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7533101 0.8256723 0.7970450 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4843502302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000290 0.000120 0.000229 Rot= 1.000000 -0.000063 -0.000047 0.000012 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) = -0.556534783080E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893429 0.000071395 0.000295384 2 6 -0.001740003 -0.001720903 0.002874162 3 1 -0.000121292 0.000078033 -0.000129074 4 1 0.000194679 -0.000069811 -0.000243158 5 6 0.000589897 -0.000126425 -0.000505369 6 1 0.000212229 0.000191132 0.000248002 7 1 -0.000611456 0.000098425 0.000019660 8 6 0.000407370 -0.000433956 0.000500941 9 1 0.000539777 0.000146430 -0.000007245 10 1 -0.000325341 0.000204451 -0.000578263 11 6 0.000017738 0.000353727 0.000061917 12 6 -0.001653962 0.001271696 -0.000288596 13 6 -0.000131766 0.001148075 -0.000407563 14 1 -0.000187038 -0.000010064 -0.000327571 15 1 -0.000423059 -0.000896484 0.000578667 16 1 0.000485697 -0.000037208 -0.000123842 17 6 0.001902589 0.001507633 -0.001809535 18 1 0.000021287 0.000359548 -0.000070069 19 6 0.000443251 -0.000005323 0.000613376 20 1 -0.000055959 -0.000296988 -0.000033738 21 8 -0.000603777 -0.000468530 -0.000305543 22 8 -0.000600742 -0.000262535 0.000020699 23 1 0.000746450 -0.001102318 -0.000383240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874162 RMS 0.000747941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 9.91980 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813507 -0.731166 1.529649 2 6 0 0.811247 0.730168 1.529650 3 1 0 0.237588 -1.226094 2.308713 4 1 0 0.236568 1.225627 2.308064 5 6 0 2.304831 -0.771305 -0.480226 6 1 0 1.941978 -1.136507 -1.462479 7 1 0 3.351047 -1.134005 -0.396267 8 6 0 2.306312 0.771590 -0.478894 9 1 0 3.354589 1.133062 -0.393755 10 1 0 1.944421 1.139050 -1.462467 11 6 0 -2.450860 0.000329 0.359866 12 6 0 -1.112626 -0.672094 -1.369454 13 6 0 -1.110848 0.673194 -1.367832 14 1 0 -2.042257 0.000599 1.376164 15 1 0 -0.657247 1.449154 -1.940911 16 1 0 -3.541159 -0.000294 0.267873 17 6 0 1.494194 1.421342 0.601899 18 1 0 1.499760 2.511127 0.586589 19 6 0 1.494862 -1.421451 0.602792 20 1 0 1.500627 -2.511020 0.586574 21 8 0 -1.933383 1.166835 -0.343714 22 8 0 -1.932496 -1.167285 -0.341875 23 1 0 -0.655068 -1.450805 -1.940290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461335 0.000000 3 H 1.087923 2.182426 0.000000 4 H 2.183535 1.087044 2.451721 0.000000 5 C 2.503050 2.919729 3.501215 4.004999 0.000000 6 H 3.223442 3.703493 4.139427 4.764986 1.108988 7 H 3.211003 3.692544 4.125412 4.751973 1.110481 8 C 2.919073 2.504234 4.005136 3.501018 1.542897 9 H 3.692144 3.214094 4.752331 4.126797 2.176254 10 H 3.705325 3.225529 4.767492 4.140189 2.178106 11 C 3.543947 3.541525 3.539755 3.538233 4.890580 12 C 3.481131 3.751324 3.957133 4.352678 3.532645 13 C 3.751102 3.477513 4.352305 3.953849 3.813304 14 H 2.952021 2.949291 2.751748 2.749940 4.789489 15 H 4.354503 3.836432 5.100685 4.347719 3.979692 16 H 4.592316 4.590109 4.466155 4.465029 5.943880 17 C 2.440768 1.343452 3.391341 2.128598 2.576011 18 H 3.445688 2.129608 4.304138 2.492317 3.544093 19 C 1.341567 2.440462 2.128161 3.390911 1.500556 20 H 2.128240 3.445277 2.492401 4.303940 2.193493 21 O 3.828485 3.351592 4.180263 3.426962 4.662347 22 O 3.351616 3.825057 3.426126 4.177684 4.258037 23 H 3.836022 4.352839 4.347569 5.099688 3.369645 6 7 8 9 10 6 H 0.000000 7 H 1.767000 0.000000 8 C 2.177387 2.174763 0.000000 9 H 2.878990 2.267071 1.112113 0.000000 10 H 2.275558 2.877873 1.110588 1.769394 0.000000 11 C 4.889822 5.959914 4.891732 5.962740 4.892451 12 C 3.091106 4.591822 3.816603 4.915952 3.554494 13 C 3.550172 4.911050 3.532261 4.593521 3.092029 14 H 5.022453 5.789350 4.790169 5.791463 5.024689 15 H 3.697366 5.012490 3.373317 4.311431 2.663410 16 H 5.860877 7.016330 5.945282 7.019515 5.863767 17 C 3.317342 3.312708 1.499942 2.129672 2.131666 18 H 4.207074 4.204790 2.193574 2.510086 2.505784 19 C 2.132241 2.127479 2.576417 3.313189 3.320175 20 H 2.506530 2.507229 3.543992 4.204468 4.209338 21 O 4.644937 5.763838 4.260223 5.288316 4.036055 22 O 4.033391 5.283927 4.663207 5.766069 4.648160 23 H 2.659273 4.305035 3.980513 5.014528 3.700406 11 12 13 14 15 11 C 0.000000 12 C 2.287699 0.000000 13 C 2.287645 1.345290 0.000000 14 H 1.095362 2.975760 2.974798 0.000000 15 H 3.257256 2.243574 1.065967 3.875507 0.000000 16 H 1.094174 3.004983 3.005916 1.864140 3.911083 17 C 4.200156 3.881265 3.350494 3.889022 3.330969 18 H 4.686460 4.558899 3.743398 4.412716 3.488370 19 C 4.201094 3.354145 3.880802 3.889929 4.397997 20 H 4.687485 3.746570 4.558369 4.414036 5.169872 21 O 1.457239 2.259965 1.403233 2.080852 2.063798 22 O 1.457554 1.404748 2.261649 2.080303 3.320983 23 H 3.259045 1.068459 2.246512 3.876821 2.899960 16 17 18 19 20 16 H 0.000000 17 C 5.242844 0.000000 18 H 5.640894 1.089906 0.000000 19 C 5.243412 2.842793 3.932614 0.000000 20 H 5.641358 3.932397 5.022146 1.089705 0.000000 21 O 2.078744 3.564722 3.802506 4.398632 5.117077 22 O 2.078812 4.397034 5.115969 3.564236 3.801838 23 H 3.912734 4.396736 5.169652 3.330215 3.486563 21 22 23 21 O 0.000000 22 O 2.334121 0.000000 23 H 3.321925 2.065705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7496899 0.8188251 0.7912095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.9875715471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000279 -0.000055 -0.000025 Rot= 1.000000 0.000031 -0.000012 -0.000008 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) = -0.557455830885E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547358 -0.000508151 -0.000004066 2 6 0.002420980 0.001623909 -0.001864851 3 1 0.000032471 -0.000060511 -0.000109729 4 1 -0.000254746 0.000072787 0.000050276 5 6 0.000025694 -0.000061910 0.000861385 6 1 -0.000181088 -0.000104455 -0.000216726 7 1 0.000335091 -0.000132267 -0.000062121 8 6 0.000202855 0.000457189 0.000038231 9 1 -0.000533438 -0.000116072 -0.000018724 10 1 0.000171375 -0.000141396 0.000355854 11 6 -0.000193313 -0.000286806 -0.000128917 12 6 -0.000332089 -0.001138550 -0.000109599 13 6 -0.001076239 -0.000530771 -0.000577481 14 1 0.000542934 0.000048940 0.001408061 15 1 0.000499282 0.000499109 -0.000171976 16 1 -0.001537481 0.000051277 0.000012648 17 6 -0.000729954 -0.000974928 0.001928365 18 1 -0.000151771 -0.000718841 -0.000038451 19 6 0.000256876 0.000115943 0.000110780 20 1 -0.000074973 0.000550129 -0.000001019 21 8 -0.000101236 0.000672314 -0.000453390 22 8 0.000316683 0.000154591 -0.001378795 23 1 -0.000185272 0.000528469 0.000370244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420980 RMS 0.000682171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24476 NET REACTION COORDINATE UP TO THIS POINT = 10.16456 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823281 -0.730805 1.535098 2 6 0 0.822884 0.731217 1.534765 3 1 0 0.248886 -1.226209 2.314367 4 1 0 0.245380 1.225694 2.313256 5 6 0 2.310241 -0.771344 -0.476617 6 1 0 1.944034 -1.135375 -1.459215 7 1 0 3.357348 -1.135764 -0.396796 8 6 0 2.311896 0.771815 -0.474831 9 1 0 3.359433 1.132855 -0.390207 10 1 0 1.950257 1.138976 -1.457447 11 6 0 -2.452486 0.000036 0.362759 12 6 0 -1.122751 -0.673727 -1.374658 13 6 0 -1.123482 0.672173 -1.376107 14 1 0 -2.024217 -0.000025 1.377875 15 1 0 -0.668412 1.448857 -1.949576 16 1 0 -3.550073 0.000568 0.288763 17 6 0 1.500721 1.420885 0.607016 18 1 0 1.503443 2.508948 0.588928 19 6 0 1.500960 -1.420558 0.606466 20 1 0 1.506557 -2.509558 0.590964 21 8 0 -1.941199 1.166866 -0.349248 22 8 0 -1.942305 -1.166493 -0.350932 23 1 0 -0.667860 -1.451227 -1.947287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462023 0.000000 3 H 1.087481 2.183752 0.000000 4 H 2.183435 1.088148 2.451906 0.000000 5 C 2.501937 2.918146 3.499383 4.004398 0.000000 6 H 3.222681 3.702034 4.137838 4.763571 1.110011 7 H 3.212118 3.693245 4.125666 4.754494 1.111579 8 C 2.917817 2.501455 4.003466 3.499989 1.543161 9 H 3.689457 3.209503 4.749253 4.124883 2.175832 10 H 3.704252 3.223440 4.766062 4.139121 2.177370 11 C 3.555159 3.554753 3.551037 3.547557 4.897259 12 C 3.500996 3.771486 3.974359 4.368100 3.549851 13 C 3.772711 3.502143 4.371139 3.973861 3.831877 14 H 2.943978 2.943691 2.747280 2.743793 4.777196 15 H 4.372531 3.857409 5.116506 4.365382 3.996408 16 H 4.605918 4.605336 4.476622 4.472692 5.960280 17 C 2.439269 1.340083 3.389579 2.127260 2.575937 18 H 3.442943 2.125580 4.301447 2.490536 3.542121 19 C 1.340659 2.439603 2.126591 3.390024 1.499827 20 H 2.126551 3.443951 2.489747 4.302205 2.192493 21 O 3.846331 3.373343 4.197396 3.445797 4.674144 22 O 3.375707 3.847522 3.450899 4.196001 4.272714 23 H 3.856101 4.371506 4.364946 5.113916 3.390309 6 7 8 9 10 6 H 0.000000 7 H 1.768104 0.000000 8 C 2.177546 2.176676 0.000000 9 H 2.879409 2.268629 1.111235 0.000000 10 H 2.274360 2.877383 1.109561 1.767715 0.000000 11 C 4.892661 5.968345 4.898626 5.968973 4.898416 12 C 3.102490 4.608794 3.833547 4.931821 3.568771 13 C 3.561432 4.930064 3.553035 4.613107 3.110047 14 H 5.008505 5.779326 4.778089 5.778687 5.013264 15 H 3.707234 5.029725 3.393449 4.330706 2.682469 16 H 5.876309 7.033755 5.961592 7.034511 5.882079 17 C 3.316670 3.315291 1.499896 2.128902 2.131563 18 H 4.203581 4.206250 2.191531 2.509389 2.502821 19 C 2.131825 2.129277 2.575523 3.311676 3.318557 20 H 2.506591 2.507670 3.542866 4.202740 4.207691 21 O 4.650524 5.777453 4.273249 5.300899 4.046271 22 O 4.041397 5.299941 4.676603 5.779010 4.657424 23 H 2.675812 4.325025 3.998624 5.032004 3.715324 11 12 13 14 15 11 C 0.000000 12 C 2.289272 0.000000 13 C 2.289471 1.345901 0.000000 14 H 1.101760 2.973710 2.974490 0.000000 15 H 3.260200 2.245512 1.067331 3.874197 0.000000 16 H 1.100079 3.018863 3.018474 1.874674 3.925771 17 C 4.207888 3.898338 3.373395 3.877938 3.352922 18 H 4.689901 4.569681 3.759766 4.400201 3.504961 19 C 4.207994 3.371419 3.898437 3.878126 4.412830 20 H 4.692991 3.761277 4.572733 4.402653 5.182074 21 O 1.459405 2.260333 1.402791 2.086021 2.064112 22 O 1.459599 1.400892 2.258793 2.087135 3.319416 23 H 3.259964 1.067397 2.245588 3.873292 2.900085 16 17 18 19 20 16 H 0.000000 17 C 5.256340 0.000000 18 H 5.649787 1.088216 0.000000 19 C 5.256754 2.841443 3.929545 0.000000 20 H 5.653456 3.930481 5.018507 1.089125 0.000000 21 O 2.087052 3.581310 3.814042 4.410964 5.127096 22 O 2.087142 4.412099 5.124976 3.582908 3.819115 23 H 3.926166 4.413189 5.179761 3.350578 3.505834 21 22 23 21 O 0.000000 22 O 2.333360 0.000000 23 H 3.321074 2.062433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7470345 0.8127458 0.7862257 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5739239536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000387 -0.000024 0.000424 Rot= 1.000000 0.000002 -0.000096 0.000002 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) = -0.558327156886E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112266 0.000277239 0.000556256 2 6 -0.000585348 -0.000655306 0.001243189 3 1 -0.000111807 0.000019533 0.000128593 4 1 0.000121501 -0.000060338 -0.000097261 5 6 0.000292793 -0.000060115 -0.000020523 6 1 -0.000002334 0.000003246 0.000136882 7 1 -0.000270301 0.000115568 0.000022245 8 6 0.000412391 -0.000129407 0.000123648 9 1 -0.000090068 0.000012623 0.000027963 10 1 -0.000060802 0.000040710 -0.000056070 11 6 -0.000150932 0.000133980 0.000383318 12 6 -0.000002240 0.000921999 -0.001483173 13 6 -0.000107848 -0.000317963 -0.000706673 14 1 -0.000740691 -0.000077257 -0.001609013 15 1 0.000085845 -0.000066094 0.000100051 16 1 0.001894007 -0.000046997 -0.000098441 17 6 0.001150801 0.000441690 -0.000766983 18 1 -0.000036456 0.000353698 -0.000036990 19 6 0.001033552 -0.000498423 -0.000206920 20 1 -0.000129476 0.000137655 -0.000127226 21 8 -0.001183635 -0.000346201 0.000654791 22 8 -0.001791784 -0.000282635 0.001804667 23 1 0.000160566 0.000082798 0.000027670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894007 RMS 0.000613614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24312 NET REACTION COORDINATE UP TO THIS POINT = 10.40768 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829451 -0.731399 1.538892 2 6 0 0.828925 0.730918 1.538507 3 1 0 0.257412 -1.226236 2.320513 4 1 0 0.255957 1.225783 2.319028 5 6 0 2.317195 -0.771443 -0.472254 6 1 0 1.950641 -1.135956 -1.453957 7 1 0 3.364380 -1.134951 -0.392732 8 6 0 2.318986 0.771726 -0.470344 9 1 0 3.365590 1.132476 -0.383367 10 1 0 1.959157 1.139730 -1.452425 11 6 0 -2.455122 0.000188 0.361069 12 6 0 -1.137506 -0.672165 -1.388165 13 6 0 -1.137159 0.672592 -1.387611 14 1 0 -2.030860 0.000455 1.371905 15 1 0 -0.686685 1.450596 -1.963505 16 1 0 -3.547518 -0.000034 0.285883 17 6 0 1.508134 1.420932 0.610145 18 1 0 1.510086 2.509125 0.591930 19 6 0 1.510162 -1.421420 0.610598 20 1 0 1.511144 -2.508183 0.591468 21 8 0 -1.946976 1.167212 -0.349871 22 8 0 -1.946430 -1.167382 -0.347825 23 1 0 -0.687902 -1.449265 -1.964181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462317 0.000000 3 H 1.087669 2.183715 0.000000 4 H 2.183591 1.087380 2.452020 0.000000 5 C 2.501939 2.918081 3.499871 4.003607 0.000000 6 H 3.221472 3.701123 4.137850 4.762897 1.109492 7 H 3.212459 3.693195 4.125928 4.752789 1.111332 8 C 2.918069 2.501486 4.003851 3.498979 1.543171 9 H 3.687968 3.207729 4.747132 4.120857 2.175302 10 H 3.704772 3.223388 4.767472 4.139101 2.177500 11 C 3.565236 3.564448 3.563900 3.561691 4.905594 12 C 3.527051 3.794852 4.000886 4.391723 3.575432 13 C 3.795150 3.525770 4.393241 3.998245 3.854306 14 H 2.957173 2.956298 2.764203 2.761884 4.785638 15 H 4.396198 3.883181 5.139024 4.390809 4.023006 16 H 4.611159 4.610489 4.485620 4.483607 5.963615 17 C 2.440433 1.341381 3.390747 2.127513 2.575398 18 H 3.443980 2.126502 4.302338 2.490516 3.542039 19 C 1.342097 2.440831 2.128682 3.391084 1.498781 20 H 2.125859 3.442975 2.490949 4.301448 2.190317 21 O 3.857551 3.385550 4.209380 3.461123 4.685778 22 O 3.384567 3.855435 3.461273 4.205931 4.283777 23 H 3.884484 4.395769 4.393400 5.137376 3.422850 6 7 8 9 10 6 H 0.000000 7 H 1.767727 0.000000 8 C 2.177710 2.175842 0.000000 9 H 2.879935 2.267447 1.110444 0.000000 10 H 2.275702 2.876069 1.108777 1.766632 0.000000 11 C 4.898560 5.976903 4.906998 5.976366 4.906443 12 C 3.123473 4.633793 3.856754 4.954213 3.588373 13 C 3.579072 4.951853 3.577169 4.636242 3.132027 14 H 5.012911 5.788930 4.786429 5.786547 5.019465 15 H 3.728992 5.056037 3.424099 4.361074 2.712623 16 H 5.877680 7.037251 5.965179 7.037154 5.885937 17 C 3.315721 3.314205 1.498802 2.126127 2.129951 18 H 4.203137 4.205623 2.191188 2.507841 2.501259 19 C 2.130235 2.127643 2.575369 3.309527 3.319209 20 H 2.501985 2.507768 3.540883 4.200437 4.205411 21 O 4.659937 5.788981 4.285949 5.312785 4.058849 22 O 4.051133 5.311099 4.687101 5.788623 4.668674 23 H 2.705624 4.357664 4.025633 5.059166 3.737875 11 12 13 14 15 11 C 0.000000 12 C 2.290849 0.000000 13 C 2.290641 1.344757 0.000000 14 H 1.096261 2.978000 2.977482 0.000000 15 H 3.261088 2.245077 1.067647 3.877457 0.000000 16 H 1.094980 3.010374 3.010455 1.865394 3.917708 17 C 4.217576 3.920932 3.398325 3.888767 3.382570 18 H 4.697972 4.588151 3.781447 4.409091 3.532214 19 C 4.219799 3.400968 3.922503 3.891035 4.438538 20 H 4.698539 3.782229 4.587765 4.410004 5.199064 21 O 1.457942 2.261991 1.406185 2.081555 2.066991 22 O 1.457572 1.407801 2.263091 2.080491 3.324333 23 H 3.260485 1.066688 2.244224 3.877460 2.899861 16 17 18 19 20 16 H 0.000000 17 C 5.261550 0.000000 18 H 5.654104 1.088347 0.000000 19 C 5.263640 2.842353 3.930590 0.000000 20 H 5.654578 3.929160 5.017308 1.086931 0.000000 21 O 2.080476 3.594967 3.826094 4.424401 5.133541 22 O 2.080330 4.421661 5.132966 3.595988 3.825550 23 H 3.916690 4.437089 5.199395 3.385520 3.533901 21 22 23 21 O 0.000000 22 O 2.334595 0.000000 23 H 3.322231 2.067839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7430070 0.8067581 0.7812883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.1282129530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000189 0.000067 -0.000037 Rot= 1.000000 -0.000026 0.000013 0.000004 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) = -0.558949893467E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238875 -0.000104270 -0.000227239 2 6 0.000707941 -0.000321861 0.000138444 3 1 -0.000141305 -0.000007346 -0.000196846 4 1 -0.000248706 0.000038227 -0.000013416 5 6 0.000705564 0.000233155 -0.000181702 6 1 -0.000081380 -0.000007497 -0.000168371 7 1 -0.000047827 0.000034716 -0.000051373 8 6 0.000418924 -0.000398743 0.000050021 9 1 0.000428932 0.000093349 -0.000052289 10 1 -0.000178799 0.000072754 -0.000485165 11 6 0.000316741 -0.000044845 -0.000451667 12 6 -0.001874958 -0.000926932 0.001863150 13 6 -0.001526140 0.000813885 0.001096653 14 1 0.000396944 0.000070980 0.001022648 15 1 -0.000102529 -0.000144351 0.000231651 16 1 -0.001017645 0.000033362 -0.000062256 17 6 -0.000294083 -0.000138287 0.000748936 18 1 -0.000007700 0.000257508 0.000022084 19 6 -0.001017788 0.001191144 0.001117244 20 1 0.000123857 -0.000938339 0.000101532 21 8 0.000830688 -0.000474561 -0.001822855 22 8 0.001327427 0.000874788 -0.002742578 23 1 0.000042966 -0.000206835 0.000063397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742578 RMS 0.000743412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 10.65158 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842257 -0.731033 1.545747 2 6 0 0.840480 0.730498 1.545248 3 1 0 0.271045 -1.225955 2.328116 4 1 0 0.268045 1.225143 2.326784 5 6 0 2.321114 -0.771057 -0.471646 6 1 0 1.949727 -1.136241 -1.452035 7 1 0 3.368195 -1.134817 -0.395276 8 6 0 2.324087 0.771696 -0.470278 9 1 0 3.373007 1.132307 -0.389145 10 1 0 1.957797 1.139399 -1.452190 11 6 0 -2.460886 -0.000138 0.357000 12 6 0 -1.146485 -0.673808 -1.386626 13 6 0 -1.147396 0.672412 -1.388094 14 1 0 -2.032191 0.000404 1.367458 15 1 0 -0.702118 1.448206 -1.969979 16 1 0 -3.554922 -0.000105 0.285003 17 6 0 1.516615 1.421354 0.616252 18 1 0 1.523540 2.510963 0.601764 19 6 0 1.514158 -1.419660 0.614975 20 1 0 1.524692 -2.510663 0.601845 21 8 0 -1.955100 1.166325 -0.357137 22 8 0 -1.955401 -1.166475 -0.357603 23 1 0 -0.702690 -1.449406 -1.970147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461532 0.000000 3 H 1.087811 2.182853 0.000000 4 H 2.183200 1.087729 2.451100 0.000000 5 C 2.501698 2.918014 3.499769 4.003888 0.000000 6 H 3.221394 3.701195 4.137095 4.762737 1.110158 7 H 3.211070 3.692475 4.125227 4.752888 1.111094 8 C 2.918625 2.503024 4.004572 3.500926 1.542756 9 H 3.690601 3.212011 4.750481 4.126219 2.176253 10 H 3.705478 3.224939 4.767677 4.140442 2.177914 11 C 3.585816 3.583962 3.584881 3.581680 4.914112 12 C 3.543611 3.809986 4.014170 4.404126 3.587603 13 C 3.812584 3.543941 4.407492 4.013640 3.867046 14 H 2.971403 2.969324 2.780596 2.776936 4.788394 15 H 4.415258 3.905322 5.154784 4.410572 4.038572 16 H 4.632377 4.630503 4.507221 4.503907 5.974503 17 C 2.439567 1.340699 3.389715 2.126817 2.576316 18 H 3.444676 2.127625 4.302742 2.491043 3.544008 19 C 1.338654 2.437710 2.125489 3.387930 1.500870 20 H 2.126912 3.444312 2.490405 4.302421 2.193833 21 O 3.878936 3.409440 4.229576 3.485580 4.696016 22 O 3.411634 3.877668 3.489082 4.227231 4.296271 23 H 3.906972 4.414902 4.412840 5.153558 3.442245 6 7 8 9 10 6 H 0.000000 7 H 1.768839 0.000000 8 C 2.178122 2.174989 0.000000 9 H 2.881280 2.267137 1.112140 0.000000 10 H 2.275655 2.877211 1.110641 1.770009 0.000000 11 C 4.900698 5.985949 4.916918 5.989446 4.908816 12 C 3.131238 4.645174 3.869631 4.968182 3.595635 13 C 3.587128 4.964103 3.592135 4.652251 3.140766 14 H 5.009707 5.793109 4.790545 5.795086 5.016745 15 H 3.738973 5.071405 3.444515 4.382405 2.727383 16 H 5.882964 7.048397 5.977363 7.052165 5.891212 17 C 3.317633 3.314444 1.501537 2.130859 2.133680 18 H 4.207354 4.205776 2.194357 2.510602 2.507687 19 C 2.131332 2.130539 2.576005 3.313022 3.319453 20 H 2.507611 2.507131 3.544342 4.203518 4.210652 21 O 4.663506 5.799498 4.298834 5.328311 4.063327 22 O 4.055702 5.323823 4.699279 5.803217 4.672076 23 H 2.720629 4.376218 4.042806 5.077018 3.748117 11 12 13 14 15 11 C 0.000000 12 C 2.285106 0.000000 13 C 2.285373 1.346221 0.000000 14 H 1.097637 2.970525 2.971115 0.000000 15 H 3.256654 2.245152 1.067108 3.873462 0.000000 16 H 1.096403 3.008121 3.007942 1.868267 3.914210 17 C 4.231828 3.936156 3.416909 3.895822 3.407651 18 H 4.716057 4.607115 3.804433 4.419549 3.563267 19 C 4.228778 3.411997 3.933563 3.893507 4.451800 20 H 4.716727 3.803057 4.607806 4.420751 5.219733 21 O 1.458235 2.258273 1.399717 2.083157 2.061717 22 O 1.458257 1.398554 2.257495 2.084068 3.317684 23 H 3.256876 1.067241 2.244696 3.874162 2.897613 16 17 18 19 20 16 H 0.000000 17 C 5.277382 0.000000 18 H 5.674203 1.089728 0.000000 19 C 5.274428 2.841015 3.930657 0.000000 20 H 5.675013 3.932052 5.021627 1.091133 0.000000 21 O 2.081426 3.614600 3.850776 4.434870 5.152557 22 O 2.081305 4.438485 5.152375 3.612181 3.852069 23 H 3.914257 4.456011 5.220666 3.405606 3.564076 21 22 23 21 O 0.000000 22 O 2.332800 0.000000 23 H 3.318492 2.061464 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7422655 0.8009448 0.7762163 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7781652781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000259 -0.000049 0.000144 Rot= 1.000000 0.000017 -0.000070 0.000002 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) = -0.559273830996E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583456 0.001105885 0.001939164 2 6 0.000159855 0.000385333 0.000601917 3 1 -0.000073910 0.000020400 0.000110085 4 1 -0.000103626 -0.000030999 0.000004829 5 6 -0.000369747 -0.000289725 0.000219329 6 1 0.000085137 0.000115404 0.000147774 7 1 -0.000182810 -0.000121715 0.000044086 8 6 -0.000142053 0.000755872 0.000536430 9 1 -0.000642482 -0.000099377 -0.000035718 10 1 0.000116974 -0.000096771 0.000527886 11 6 -0.000665758 0.000135498 0.000326767 12 6 0.000849336 0.001111610 -0.003231620 13 6 0.000863617 -0.000712578 -0.002471909 14 1 0.000183643 -0.000066560 0.000258077 15 1 0.000473946 0.000051782 0.000082031 16 1 -0.000287786 -0.000022335 0.000081013 17 6 0.001476098 0.000237869 -0.001012619 18 1 -0.000163537 -0.000558324 -0.000161267 19 6 0.003171440 -0.002490713 -0.001941672 20 1 -0.000345618 0.001066288 -0.000256535 21 8 -0.001527926 0.001143696 0.001698083 22 8 -0.001819169 -0.001561561 0.002348838 23 1 0.000527834 -0.000078980 0.000185032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231620 RMS 0.001034715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24174 NET REACTION COORDINATE UP TO THIS POINT = 10.89332 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843894 -0.730290 1.549367 2 6 0 0.844386 0.731093 1.548992 3 1 0 0.277977 -1.225453 2.334310 4 1 0 0.275094 1.225873 2.332279 5 6 0 2.326403 -0.771226 -0.468814 6 1 0 1.952686 -1.133931 -1.448478 7 1 0 3.373306 -1.135923 -0.396439 8 6 0 2.329046 0.772050 -0.465670 9 1 0 3.377243 1.132248 -0.386352 10 1 0 1.962949 1.140108 -1.446252 11 6 0 -2.461885 0.000306 0.359370 12 6 0 -1.159510 -0.672556 -1.401975 13 6 0 -1.158414 0.672338 -1.400994 14 1 0 -2.021242 -0.000172 1.367487 15 1 0 -0.715541 1.449795 -1.982082 16 1 0 -3.559202 0.000421 0.299208 17 6 0 1.523546 1.420949 0.619090 18 1 0 1.531522 2.509856 0.605864 19 6 0 1.526862 -1.422569 0.620243 20 1 0 1.535126 -2.510785 0.607653 21 8 0 -1.960015 1.167355 -0.357191 22 8 0 -1.960228 -1.167423 -0.356887 23 1 0 -0.714840 -1.452102 -1.980165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461382 0.000000 3 H 1.087007 2.183029 0.000000 4 H 2.182443 1.087401 2.451329 0.000000 5 C 2.504509 2.919739 3.501410 4.005296 0.000000 6 H 3.221711 3.700198 4.137935 4.762049 1.109487 7 H 3.216928 3.696740 4.128689 4.756354 1.110967 8 C 2.919431 2.502950 4.004597 3.500457 1.543282 9 H 3.692413 3.212763 4.750390 4.125900 2.175839 10 H 3.704647 3.223346 4.767354 4.139264 2.177311 11 C 3.588598 3.588966 3.593010 3.589629 4.920250 12 C 3.567546 3.833279 4.041274 4.427954 3.610002 13 C 3.831610 3.566101 4.429146 4.037162 3.885459 14 H 2.962289 2.963025 2.778933 2.776179 4.782107 15 H 4.433479 3.926625 5.174482 4.432292 4.059106 16 H 4.635094 4.635454 4.513131 4.509650 5.985453 17 C 2.440321 1.342340 3.390703 2.128780 2.575606 18 H 3.444064 2.127356 4.302492 2.491532 3.542918 19 C 1.344979 2.442664 2.129928 3.392969 1.499853 20 H 2.129505 3.445723 2.492758 4.304025 2.193391 21 O 3.885605 3.418848 4.240085 3.497483 4.705735 22 O 3.418770 3.886205 3.500782 4.237469 4.306357 23 H 3.925336 4.433111 4.433030 5.171914 3.463659 6 7 8 9 10 6 H 0.000000 7 H 1.767754 0.000000 8 C 2.177228 2.176151 0.000000 9 H 2.879764 2.268197 1.111193 0.000000 10 H 2.274064 2.876027 1.109519 1.767392 0.000000 11 C 4.903391 5.992639 4.922327 5.994398 4.913103 12 C 3.146552 4.666073 3.890189 4.987076 3.610742 13 C 3.597750 4.981509 3.612084 4.670460 3.156543 14 H 5.000716 5.788136 4.783492 5.788088 5.009106 15 H 3.752307 5.091058 3.468192 4.404324 2.749060 16 H 5.892543 7.059382 5.987647 7.061537 5.902514 17 C 3.314575 3.315193 1.498868 2.128486 2.130161 18 H 4.204151 4.205768 2.191849 2.507784 2.504699 19 C 2.131723 2.127244 2.576637 3.311228 3.320826 20 H 2.509533 2.505465 3.543915 4.201562 4.210769 21 O 4.668624 5.809557 4.308605 5.337453 4.071418 22 O 4.062460 5.333774 4.708637 5.811880 4.680035 23 H 2.738543 4.395577 4.062732 5.095512 3.764993 11 12 13 14 15 11 C 0.000000 12 C 2.291563 0.000000 13 C 2.291189 1.344895 0.000000 14 H 1.100211 2.977348 2.976781 0.000000 15 H 3.260848 2.244549 1.066882 3.876450 0.000000 16 H 1.098965 3.017523 3.017606 1.872576 3.923184 17 C 4.239026 3.958062 3.440068 3.891684 3.432264 18 H 4.722912 4.626101 3.826187 4.416157 3.587546 19 C 4.242963 3.445066 3.960397 3.894949 4.477828 20 H 4.726872 3.831286 4.628400 4.419080 5.240078 21 O 1.458539 2.262223 1.406105 2.083598 2.066097 22 O 1.458861 1.406503 2.262252 2.083185 3.322699 23 H 3.261148 1.067580 2.246207 3.875765 2.901897 16 17 18 19 20 16 H 0.000000 17 C 5.287207 0.000000 18 H 5.683905 1.089017 0.000000 19 C 5.291126 2.843520 3.932454 0.000000 20 H 5.688011 3.931767 5.020642 1.088320 0.000000 21 O 2.085664 3.626656 3.862721 4.452123 5.164847 22 O 2.085914 4.448469 5.161549 3.630383 3.866840 23 H 3.923743 4.474474 5.237442 3.433398 3.588865 21 22 23 21 O 0.000000 22 O 2.334778 0.000000 23 H 3.323562 2.065688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7360901 0.7954985 0.7719579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2753872253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000353 0.000007 0.000294 Rot= 1.000000 0.000000 -0.000060 -0.000005 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) = -0.559862397841E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003531027 -0.002408208 -0.002688829 2 6 0.001160715 0.000424296 -0.000932143 3 1 -0.000368457 -0.000133878 -0.000124023 4 1 -0.000219371 0.000136774 -0.000115562 5 6 0.000212586 -0.000110406 0.000583822 6 1 -0.000168542 -0.000098993 -0.000045704 7 1 0.000119044 0.000049002 -0.000118476 8 6 0.000356498 -0.000366732 -0.000118761 9 1 -0.000050475 0.000026219 0.000061183 10 1 -0.000106419 0.000028404 -0.000177885 11 6 0.000198189 -0.000190757 0.000416616 12 6 -0.001419631 -0.000955084 0.001516888 13 6 -0.001665627 0.000461424 0.001048246 14 1 -0.000504768 0.000035842 -0.000683434 15 1 0.000184989 0.000121878 0.000077482 16 1 0.001261029 0.000009469 -0.000144309 17 6 -0.000493782 -0.000358666 0.001576704 18 1 -0.000142149 -0.000108593 -0.000106013 19 6 -0.002545852 0.002883876 0.002867581 20 1 -0.000030592 0.000038860 -0.000020887 21 8 0.000373498 -0.001005939 -0.001415639 22 8 0.000333091 0.001253690 -0.001553265 23 1 -0.000015002 0.000267521 0.000096407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531027 RMS 0.001036641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23351 NET REACTION COORDINATE UP TO THIS POINT = 11.12683 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858468 -0.731900 1.554842 2 6 0 0.854351 0.731019 1.554104 3 1 0 0.290262 -1.225934 2.341180 4 1 0 0.284019 1.225144 2.338288 5 6 0 2.328451 -0.771252 -0.465909 6 1 0 1.949024 -1.132122 -1.444869 7 1 0 3.376252 -1.139078 -0.400707 8 6 0 2.334025 0.771696 -0.461117 9 1 0 3.382864 1.130423 -0.381425 10 1 0 1.967142 1.142102 -1.440513 11 6 0 -2.461579 0.000047 0.359668 12 6 0 -1.170882 -0.673442 -1.407500 13 6 0 -1.171077 0.672340 -1.408549 14 1 0 -2.016767 0.000902 1.363219 15 1 0 -0.733737 1.448686 -1.996439 16 1 0 -3.556029 0.000038 0.305340 17 6 0 1.529764 1.421138 0.625216 18 1 0 1.538641 2.509235 0.610623 19 6 0 1.528070 -1.418959 0.624125 20 1 0 1.540017 -2.507540 0.611673 21 8 0 -1.966263 1.166263 -0.364082 22 8 0 -1.966163 -1.166902 -0.361668 23 1 0 -0.735006 -1.449874 -1.995910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462925 0.000000 3 H 1.088694 2.183427 0.000000 4 H 2.184903 1.088293 2.451088 0.000000 5 C 2.499167 2.917232 3.498671 4.003601 0.000000 6 H 3.216793 3.696410 4.134545 4.758279 1.110205 7 H 3.213907 3.698450 4.129022 4.759574 1.112400 8 C 2.915847 2.500441 4.002545 3.499258 1.542965 9 H 3.686455 3.209232 4.746492 4.124154 2.176073 10 H 3.703133 3.221029 4.766627 4.137527 2.177458 11 C 3.603735 3.599499 3.605835 3.599182 4.921470 12 C 3.591261 3.852944 4.061132 4.444355 3.625119 13 C 3.856505 3.589306 4.449654 4.057300 3.901183 14 H 2.973331 2.968641 2.789967 2.782651 4.777327 15 H 4.461129 3.955177 5.197798 4.458211 4.080152 16 H 4.645942 4.641680 4.521239 4.514391 5.984715 17 C 2.439348 1.339881 3.389380 2.127184 2.575855 18 H 3.443711 2.126138 4.301717 2.491543 3.541796 19 C 1.336657 2.437451 2.125490 3.387817 1.499436 20 H 2.122963 3.441885 2.489095 4.300193 2.190321 21 O 3.906968 3.438712 4.258281 3.517106 4.712633 22 O 3.441043 3.902254 3.521409 4.251466 4.314060 23 H 3.957586 4.459254 4.462249 5.194170 3.490874 6 7 8 9 10 6 H 0.000000 7 H 1.768418 0.000000 8 C 2.177273 2.177370 0.000000 9 H 2.882000 2.269593 1.111350 0.000000 10 H 2.274301 2.875860 1.109513 1.768070 0.000000 11 C 4.898120 5.996336 4.926150 5.998706 4.915131 12 C 3.153664 4.680478 3.907485 5.004334 3.625533 13 C 3.604502 4.997518 3.632250 4.690757 3.173345 14 H 4.989650 5.787542 4.780347 5.785811 5.003477 15 H 3.763245 5.112230 3.496669 4.433504 2.774490 16 H 5.886478 7.060638 5.989628 7.063826 5.904044 17 C 3.313634 3.319148 1.499577 2.128806 2.129882 18 H 4.201541 4.208301 2.190961 2.507278 2.501965 19 C 2.130778 2.131757 2.574157 3.309190 3.318817 20 H 2.507673 2.503869 3.540439 4.197273 4.208775 21 O 4.666921 5.818798 4.319442 5.349275 4.078108 22 O 4.062416 5.342630 4.718015 5.821527 4.686821 23 H 2.758375 4.420827 4.087776 5.120678 3.785289 11 12 13 14 15 11 C 0.000000 12 C 2.289622 0.000000 13 C 2.289970 1.345782 0.000000 14 H 1.097713 2.974416 2.974679 0.000000 15 H 3.261170 2.245300 1.067518 3.876796 0.000000 16 H 1.095797 3.012694 3.012872 1.867735 3.919451 17 C 4.245096 3.976517 3.462866 3.890965 3.463707 18 H 4.728717 4.641527 3.846273 4.415774 3.617352 19 C 4.242737 3.459427 3.973750 3.889491 4.495166 20 H 4.729087 3.845770 4.641439 4.416765 5.255847 21 O 1.459182 2.259617 1.402566 2.084271 2.064818 22 O 1.458606 1.403474 2.260737 2.083642 3.321543 23 H 3.260685 1.067267 2.244758 3.877036 2.898560 16 17 18 19 20 16 H 0.000000 17 C 5.290287 0.000000 18 H 5.687259 1.088231 0.000000 19 C 5.288028 2.840099 3.928232 0.000000 20 H 5.687835 3.928715 5.016775 1.088717 0.000000 21 O 2.082201 3.642236 3.877883 4.457611 5.171356 22 O 2.081904 4.460201 5.171362 3.639366 3.877885 23 H 3.918694 4.499133 5.257188 3.462232 3.618546 21 22 23 21 O 0.000000 22 O 2.333166 0.000000 23 H 3.320094 2.065566 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348106 0.7906387 0.7680230 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0138211225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000132 0.000026 0.000049 Rot= 1.000000 -0.000027 -0.000062 0.000014 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) = -0.560332348462E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003264617 0.003237054 0.004162715 2 6 -0.000364412 -0.000768609 0.001688367 3 1 0.000123086 0.000139924 -0.000222835 4 1 -0.000024495 -0.000228100 -0.000295810 5 6 0.000582778 0.000108232 -0.000642877 6 1 -0.000019855 0.000014936 0.000127475 7 1 -0.000778296 0.000232465 0.000153882 8 6 0.000558702 0.000021091 -0.000132238 9 1 -0.000147290 -0.000023222 0.000009998 10 1 -0.000041985 -0.000019564 -0.000207480 11 6 0.000585500 0.000111295 -0.000765441 12 6 -0.000754896 0.000315656 -0.000569965 13 6 -0.000537763 -0.000564018 -0.000627196 14 1 0.000210204 0.000037221 0.000205272 15 1 0.000232920 -0.000064750 0.000323251 16 1 -0.000460451 0.000019807 -0.000039438 17 6 0.001184044 0.000505842 -0.000643291 18 1 -0.000259694 0.000341609 -0.000094709 19 6 0.003827893 -0.003179202 -0.003076571 20 1 -0.000289216 -0.000379035 -0.000254308 21 8 -0.000535157 0.000315574 0.000580072 22 8 -0.000119275 -0.000112329 -0.000036866 23 1 0.000292275 -0.000061875 0.000357993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162715 RMS 0.001111707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23305 NET REACTION COORDINATE UP TO THIS POINT = 11.35988 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859969 -0.729372 1.561056 2 6 0 0.860323 0.731713 1.559721 3 1 0 0.300276 -1.225361 2.349354 4 1 0 0.293285 1.226843 2.344155 5 6 0 2.332900 -0.770854 -0.465861 6 1 0 1.946229 -1.131392 -1.442266 7 1 0 3.378142 -1.138422 -0.402881 8 6 0 2.340947 0.772119 -0.458788 9 1 0 3.389410 1.127110 -0.375029 10 1 0 1.975941 1.145343 -1.437079 11 6 0 -2.461862 0.000001 0.358510 12 6 0 -1.184104 -0.674025 -1.414930 13 6 0 -1.183729 0.671221 -1.415733 14 1 0 -2.005445 0.000156 1.358619 15 1 0 -0.751053 1.447250 -2.007071 16 1 0 -3.558273 0.000636 0.316072 17 6 0 1.538975 1.421890 0.629589 18 1 0 1.547206 2.510345 0.616160 19 6 0 1.541291 -1.422108 0.629708 20 1 0 1.551297 -2.509904 0.618051 21 8 0 -1.972172 1.166641 -0.366135 22 8 0 -1.973367 -1.167218 -0.367274 23 1 0 -0.752226 -1.450427 -2.006007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461085 0.000000 3 H 1.086589 2.183417 0.000000 4 H 2.182006 1.087208 2.452219 0.000000 5 C 2.505920 2.920475 3.501938 4.005872 0.000000 6 H 3.218932 3.696252 4.134534 4.757150 1.110347 7 H 3.219560 3.699814 4.129844 4.759939 1.109776 8 C 2.920195 2.503649 4.004987 3.500883 1.543010 9 H 3.686872 3.208719 4.743325 4.121880 2.174105 10 H 3.707932 3.224361 4.771285 4.139529 2.177726 11 C 3.607307 3.607662 3.618616 3.610922 4.925804 12 C 3.610787 3.873542 4.083771 4.463932 3.644094 13 C 3.872936 3.610420 4.469359 4.077627 3.917718 14 H 2.963746 2.964497 2.792812 2.785714 4.769111 15 H 4.479353 3.978760 5.217910 4.480222 4.099522 16 H 4.647984 4.648131 4.530531 4.522300 5.992707 17 C 2.440616 1.342408 3.391151 2.128268 2.576519 18 H 3.443964 2.127357 4.302824 2.491116 3.543212 19 C 1.345917 2.442865 2.129791 3.393197 1.500349 20 H 2.130138 3.445616 2.492491 4.304103 2.193186 21 O 3.915348 3.452696 4.273123 3.532930 4.722020 22 O 3.455135 3.917786 3.543008 4.268616 4.325594 23 H 3.980331 4.480678 4.486378 5.213902 3.514524 6 7 8 9 10 6 H 0.000000 7 H 1.769391 0.000000 8 C 2.178620 2.174641 0.000000 9 H 2.884892 2.265731 1.110095 0.000000 10 H 2.276935 2.872509 1.108863 1.768100 0.000000 11 C 4.894294 5.998447 4.932658 6.003819 4.922402 12 C 3.163687 4.696168 3.928297 5.024193 3.646433 13 C 3.612029 5.011121 3.653664 4.712165 3.195115 14 H 4.974041 5.777737 4.773889 5.777545 4.997881 15 H 3.774087 5.129266 3.523272 4.462005 2.802238 16 H 5.888360 7.065988 5.999699 7.072260 5.917044 17 C 3.313259 3.317186 1.499975 2.126090 2.130383 18 H 4.202212 4.207644 2.192480 2.507890 2.502566 19 C 2.131095 2.126203 2.576607 3.305080 3.324504 20 H 2.510213 2.502124 3.543275 4.194370 4.214820 21 O 4.668285 5.825849 4.332116 5.361735 4.090840 22 O 4.064495 5.351704 4.731036 5.832957 4.699942 23 H 2.775112 4.441543 4.111121 5.143631 3.808490 11 12 13 14 15 11 C 0.000000 12 C 2.287371 0.000000 13 C 2.287378 1.345246 0.000000 14 H 1.099333 2.970134 2.970282 0.000000 15 H 3.258431 2.244543 1.067292 3.872396 0.000000 16 H 1.097232 3.014666 3.014513 1.870342 3.920481 17 C 4.254639 3.998509 3.487114 3.887895 3.492398 18 H 4.737176 4.661072 3.868976 4.412892 3.646026 19 C 4.256897 3.488258 3.998948 3.890177 4.521134 20 H 4.740509 3.871160 4.662209 4.415796 5.277419 21 O 1.458066 2.260326 1.403118 2.082443 2.064593 22 O 1.458695 1.401341 2.258905 2.083866 3.319402 23 H 3.258456 1.067095 2.244105 3.872397 2.897678 16 17 18 19 20 16 H 0.000000 17 C 5.300961 0.000000 18 H 5.696894 1.088569 0.000000 19 C 5.303595 2.843999 3.932481 0.000000 20 H 5.701027 3.931830 5.020251 1.087904 0.000000 21 O 2.083432 3.658521 3.893130 4.476354 5.186563 22 O 2.083932 4.475909 5.185175 3.662207 3.898323 23 H 3.920655 4.521745 5.277392 3.493997 3.648889 21 22 23 21 O 0.000000 22 O 2.333860 0.000000 23 H 3.320617 2.063211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7302156 0.7849342 0.7632217 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.5667042562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000321 0.000004 0.000258 Rot= 1.000000 -0.000001 -0.000066 0.000008 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) = -0.560611667192E-01 A.U. after 11 cycles NFock= 10 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004433814 -0.003081210 -0.003615559 2 6 0.001235076 0.000584119 -0.000966731 3 1 -0.000545637 -0.000112890 -0.000021595 4 1 -0.000311610 0.000168727 -0.000014993 5 6 -0.000701470 -0.000282981 0.000743716 6 1 0.000069610 0.000125936 0.000240944 7 1 0.000610693 -0.000184571 -0.000308762 8 6 -0.000195277 -0.000165952 0.000815284 9 1 0.000538887 0.000261145 -0.000175638 10 1 -0.000128896 0.000039121 -0.000402317 11 6 -0.000070993 -0.000009629 0.000863214 12 6 -0.000181610 0.000006469 -0.001432836 13 6 -0.000387716 0.000692528 -0.000878546 14 1 -0.000233142 -0.000101580 -0.000247266 15 1 0.000371358 0.000026429 0.000260156 16 1 0.000330903 -0.000054061 -0.000116494 17 6 -0.000733748 -0.001003521 0.000979993 18 1 -0.000069184 0.000050525 -0.000078599 19 6 -0.003233100 0.003720555 0.003279199 20 1 -0.000027845 -0.000116840 0.000043593 21 8 -0.000277897 0.000044798 -0.000113448 22 8 -0.000944872 -0.000469159 0.001006359 23 1 0.000452657 -0.000137957 0.000140327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433814 RMS 0.001162274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23368 NET REACTION COORDINATE UP TO THIS POINT = 11.59356 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872317 -0.731196 1.565436 2 6 0 0.866983 0.731332 1.563638 3 1 0 0.307641 -1.224508 2.354901 4 1 0 0.296485 1.226051 2.347176 5 6 0 2.332110 -0.770456 -0.462323 6 1 0 1.937465 -1.126026 -1.437156 7 1 0 3.379502 -1.143378 -0.413513 8 6 0 2.345834 0.772465 -0.452516 9 1 0 3.398385 1.126028 -0.373035 10 1 0 1.981318 1.147072 -1.431743 11 6 0 -2.458192 -0.000154 0.361066 12 6 0 -1.196023 -0.673984 -1.428357 13 6 0 -1.194907 0.671662 -1.427947 14 1 0 -1.989583 -0.000503 1.355745 15 1 0 -0.766888 1.448158 -2.021460 16 1 0 -3.555162 0.000265 0.331579 17 6 0 1.542765 1.421146 0.634442 18 1 0 1.554159 2.510867 0.622550 19 6 0 1.540916 -1.418507 0.634134 20 1 0 1.559701 -2.509534 0.626343 21 8 0 -1.975735 1.166408 -0.370063 22 8 0 -1.976352 -1.168227 -0.367137 23 1 0 -0.768748 -1.453103 -2.020360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462539 0.000000 3 H 1.088793 2.182721 0.000000 4 H 2.184838 1.088185 2.450597 0.000000 5 C 2.498869 2.916588 3.498770 4.002886 0.000000 6 H 3.210295 3.687883 4.128647 4.748290 1.110168 7 H 3.220577 3.706268 4.136065 4.768710 1.112873 8 C 2.916227 2.500714 4.002964 3.499121 1.543013 9 H 3.686187 3.211618 4.745457 4.126905 2.177514 10 H 3.706866 3.222870 4.771191 4.138252 2.177094 11 C 3.616244 3.610822 3.622741 3.610603 4.921211 12 C 3.639245 3.896529 4.108178 4.482450 3.659269 13 C 3.898945 3.633804 4.490329 4.096724 3.930901 14 H 2.961140 2.956141 2.788143 2.777314 4.751339 15 H 4.505820 4.004536 5.239304 4.501675 4.117881 16 H 4.654031 4.648418 4.529365 4.516676 5.990347 17 C 2.439022 1.340123 3.388952 2.127142 2.574699 18 H 3.444549 2.127111 4.302078 2.491352 3.542490 19 C 1.336692 2.437206 2.125945 3.387744 1.499392 20 H 2.125295 3.444067 2.491357 4.302509 2.192305 21 O 3.931725 3.465478 4.284358 3.542588 4.724138 22 O 3.469978 3.926928 3.553770 4.273856 4.327831 23 H 4.009012 4.504710 4.511516 5.233350 3.536778 6 7 8 9 10 6 H 0.000000 7 H 1.768508 0.000000 8 C 2.177280 2.177257 0.000000 9 H 2.887627 2.269846 1.113189 0.000000 10 H 2.273527 2.870170 1.109994 1.769007 0.000000 11 C 4.880880 5.998801 4.933307 6.008884 4.923366 12 C 3.165938 4.710167 3.948319 5.046022 3.662205 13 C 3.611582 5.024806 3.674027 4.734725 3.211609 14 H 4.948616 5.767453 4.760580 5.769571 4.985485 15 H 3.779069 5.147244 3.550660 4.491167 2.826846 16 H 5.879277 7.067719 6.002736 7.079240 5.922590 17 C 3.306870 3.323943 1.499061 2.132002 2.129921 18 H 4.197178 4.214120 2.191930 2.511999 2.502503 19 C 2.129094 2.133930 2.574696 3.307452 3.323251 20 H 2.512933 2.501871 3.543086 4.194857 4.217137 21 O 4.659085 5.832287 4.340270 5.374273 4.097048 22 O 4.057670 5.356113 4.738656 5.843923 4.707137 23 H 2.787596 4.459357 4.136653 5.170163 3.830174 11 12 13 14 15 11 C 0.000000 12 C 2.291103 0.000000 13 C 2.290806 1.345646 0.000000 14 H 1.099536 2.972295 2.971911 0.000000 15 H 3.261066 2.244864 1.066961 3.872869 0.000000 16 H 1.097366 3.019523 3.019521 1.870816 3.925259 17 C 4.254701 4.018167 3.508564 3.875415 3.519807 18 H 4.740523 4.681132 3.891603 4.404845 3.675242 19 C 4.251959 3.506996 4.013193 3.872451 4.538273 20 H 4.744557 3.896800 4.682732 4.407344 5.299737 21 O 1.458829 2.261632 1.404843 2.083336 2.065867 22 O 1.458370 1.406904 2.263000 2.081364 3.323411 23 H 3.261360 1.067735 2.246596 3.872798 2.901262 16 17 18 19 20 16 H 0.000000 17 C 5.300894 0.000000 18 H 5.700259 1.089846 0.000000 19 C 5.298534 2.839653 3.929413 0.000000 20 H 5.705067 3.930725 5.020406 1.091217 0.000000 21 O 2.084894 3.667937 3.905509 4.478508 5.196603 22 O 2.084758 4.482431 5.194201 3.665564 3.910214 23 H 3.925302 4.544487 5.300370 3.518818 3.680048 21 22 23 21 O 0.000000 22 O 2.334638 0.000000 23 H 3.322971 2.067029 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7267123 0.7811427 0.7605003 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2741788634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000223 -0.000007 0.000117 Rot= 1.000000 -0.000014 -0.000092 0.000011 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) = -0.560845501959E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003272644 0.002835987 0.004190814 2 6 -0.000314493 -0.000366850 0.001223771 3 1 0.000191560 0.000082565 -0.000262176 4 1 -0.000014620 -0.000227557 -0.000231060 5 6 0.000851979 -0.000062058 -0.000706252 6 1 -0.000039430 0.000017066 0.000006971 7 1 -0.001100764 0.000253627 0.000261174 8 6 0.001117297 0.000069020 -0.000468469 9 1 -0.001118661 -0.000239984 0.000176580 10 1 0.000022222 -0.000031620 -0.000011202 11 6 0.000681199 -0.000110262 0.000336948 12 6 -0.001666764 -0.000368647 0.001336236 13 6 -0.001518665 -0.000674464 0.000593612 14 1 -0.000363553 0.000140104 -0.000209565 15 1 0.000312833 0.000123247 0.000188193 16 1 0.000514520 0.000044939 -0.000242545 17 6 0.001273396 0.001330688 -0.000280362 18 1 -0.000340245 -0.000439979 -0.000183711 19 6 0.004050468 -0.004127950 -0.002921673 20 1 -0.000463635 0.000913030 -0.000329418 21 8 0.000247627 -0.000613309 -0.000826761 22 8 0.000848777 0.001150967 -0.002028975 23 1 0.000101596 0.000301443 0.000387868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190814 RMS 0.001246528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23010 NET REACTION COORDINATE UP TO THIS POINT = 11.82366 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874366 -0.728831 1.571709 2 6 0 0.869963 0.732651 1.567876 3 1 0 0.318253 -1.224229 2.363104 4 1 0 0.297413 1.226813 2.349853 5 6 0 2.332220 -0.770450 -0.465182 6 1 0 1.922422 -1.117838 -1.438367 7 1 0 3.374683 -1.151280 -0.426354 8 6 0 2.353481 0.772548 -0.447293 9 1 0 3.403461 1.118378 -0.353784 10 1 0 1.998172 1.154856 -1.425307 11 6 0 -2.452430 -0.000451 0.365241 12 6 0 -1.207559 -0.674989 -1.432598 13 6 0 -1.206219 0.670453 -1.433612 14 1 0 -1.969841 0.000390 1.353055 15 1 0 -0.782878 1.446102 -2.033008 16 1 0 -3.548284 -0.000190 0.349941 17 6 0 1.549304 1.422848 0.638457 18 1 0 1.556467 2.510362 0.623996 19 6 0 1.551682 -1.421207 0.639220 20 1 0 1.562013 -2.506921 0.629891 21 8 0 -1.980660 1.165112 -0.376049 22 8 0 -1.981819 -1.167359 -0.374557 23 1 0 -0.787538 -1.451386 -2.032653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461494 0.000000 3 H 1.086733 2.183152 0.000000 4 H 2.182413 1.087886 2.451167 0.000000 5 C 2.505194 2.920760 3.501597 4.006734 0.000000 6 H 3.210966 3.683677 4.127451 4.742219 1.111621 7 H 3.228359 3.714805 4.138618 4.778309 1.110526 8 C 2.918611 2.502664 4.003449 3.501114 1.543248 9 H 3.676414 3.203151 4.731574 4.119337 2.174313 10 H 3.713936 3.226493 4.778518 4.141206 2.177207 11 C 3.612987 3.608610 3.628467 3.606453 4.916847 12 C 3.655567 3.911572 4.127605 4.493187 3.670837 13 C 3.913922 3.650114 4.508757 4.109143 3.941397 14 H 2.944332 2.940551 2.784828 2.763723 4.733700 15 H 4.524464 4.025825 5.260129 4.519357 4.132192 16 H 4.645801 4.641263 4.527825 4.504949 5.986489 17 C 2.440538 1.342273 3.390710 2.129445 2.577117 18 H 3.443224 2.126607 4.301726 2.492247 3.542856 19 C 1.344498 2.442590 2.128831 3.392855 1.500810 20 H 2.126377 3.442902 2.489229 4.300959 2.192655 21 O 3.941060 3.477344 4.300804 3.553022 4.728137 22 O 3.483970 3.939003 3.576080 4.283616 4.333207 23 H 4.034282 4.525609 4.538398 5.249402 3.557180 6 7 8 9 10 6 H 0.000000 7 H 1.770410 0.000000 8 C 2.177521 2.178165 0.000000 9 H 2.893175 2.271000 1.109414 0.000000 10 H 2.273994 2.865476 1.108564 1.767577 0.000000 11 C 4.862189 5.992185 4.935030 6.005018 4.934436 12 C 3.161159 4.715540 3.968273 5.063744 3.691219 13 C 3.603665 5.031693 3.695228 4.755608 3.240808 14 H 4.918554 5.749485 4.746430 5.747658 4.979680 15 H 3.774391 5.158782 3.578395 4.522458 2.861531 16 H 5.863088 7.060815 6.005292 7.076240 5.937071 17 C 3.302650 3.330460 1.499482 2.124886 2.128949 18 H 4.189403 4.220991 2.191550 2.510987 2.496425 19 C 2.132099 2.128765 2.576034 3.296155 3.331325 20 H 2.517367 2.497837 3.541421 4.183460 4.221693 21 O 4.644828 5.835058 4.352466 5.384370 4.114870 22 O 4.046880 5.356776 4.750090 5.850321 4.726213 23 H 2.794335 4.471503 4.162360 5.194878 3.862842 11 12 13 14 15 11 C 0.000000 12 C 2.288435 0.000000 13 C 2.288893 1.345443 0.000000 14 H 1.099395 2.965986 2.966078 0.000000 15 H 3.260602 2.244966 1.067766 3.868383 0.000000 16 H 1.095960 3.018575 3.019287 1.870218 3.926535 17 C 4.256090 4.036147 3.528807 3.862437 3.546313 18 H 4.737341 4.692108 3.905310 4.389344 3.696600 19 C 4.257526 3.530252 4.034562 3.864146 4.562064 20 H 4.740062 3.909011 4.692212 4.391306 5.311867 21 O 1.459663 2.258308 1.401031 2.084825 2.063772 22 O 1.459606 1.400485 2.258474 2.085287 3.319352 23 H 3.259904 1.067368 2.244180 3.868916 2.897491 16 17 18 19 20 16 H 0.000000 17 C 5.300347 0.000000 18 H 5.695301 1.087634 0.000000 19 C 5.302133 2.844056 3.931601 0.000000 20 H 5.698877 3.929799 5.017290 1.085803 0.000000 21 O 2.083851 3.681888 3.914212 4.494136 5.200603 22 O 2.083505 4.494908 5.200212 3.684808 3.919449 23 H 3.924849 4.566933 5.314846 3.551304 3.704549 21 22 23 21 O 0.000000 22 O 2.332472 0.000000 23 H 3.318726 2.063071 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7232761 0.7771693 0.7573374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.0202727174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000115 0.000047 0.000235 Rot= 1.000000 -0.000056 -0.000086 0.000034 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) = -0.561172329274E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003226502 -0.001840673 -0.002450060 2 6 0.000894489 0.000421063 -0.000630339 3 1 -0.000424594 -0.000122869 0.000078636 4 1 0.000030972 0.000076016 -0.000242267 5 6 -0.000878090 -0.000432078 0.000372731 6 1 0.000209753 0.000054165 0.000788508 7 1 0.000092275 0.000252832 -0.000239264 8 6 0.000054537 -0.000544131 0.000697543 9 1 0.000911574 0.000322566 -0.000132167 10 1 -0.000100430 0.000060030 -0.000647953 11 6 0.000969538 0.000068042 -0.000557562 12 6 0.000092824 0.000076254 -0.002036748 13 6 -0.000052022 0.000161461 -0.001726076 14 1 -0.000222436 -0.000045497 -0.000373675 15 1 0.000347797 -0.000110241 0.000388576 16 1 -0.000131785 0.000022181 -0.000126758 17 6 -0.001012817 -0.001324031 0.001239491 18 1 -0.000087475 0.000544896 -0.000101806 19 6 -0.002359437 0.003818271 0.001798941 20 1 0.000196107 -0.001275272 -0.000075664 21 8 -0.001029856 0.000586726 0.001728523 22 8 -0.001201267 -0.000685948 0.001953384 23 1 0.000473841 -0.000083764 0.000294005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818271 RMS 0.001039565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22862 NET REACTION COORDINATE UP TO THIS POINT = 12.05228 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883106 -0.728452 1.576188 2 6 0 0.874971 0.733898 1.570778 3 1 0 0.328575 -1.222295 2.371401 4 1 0 0.299924 1.228882 2.350423 5 6 0 2.327170 -0.769451 -0.464774 6 1 0 1.903684 -1.109960 -1.434434 7 1 0 3.368762 -1.157451 -0.442561 8 6 0 2.361486 0.773190 -0.439569 9 1 0 3.416182 1.110104 -0.337360 10 1 0 2.017645 1.162995 -1.419398 11 6 0 -2.447843 -0.001047 0.363578 12 6 0 -1.218648 -0.676909 -1.444662 13 6 0 -1.217250 0.668481 -1.446083 14 1 0 -1.957433 -0.001653 1.346783 15 1 0 -0.796520 1.443643 -2.046156 16 1 0 -3.544376 0.001198 0.359748 17 6 0 1.552363 1.422935 0.642260 18 1 0 1.556855 2.511113 0.624357 19 6 0 1.550717 -1.417629 0.642160 20 1 0 1.570311 -2.508257 0.636188 21 8 0 -1.980317 1.165624 -0.373435 22 8 0 -1.984192 -1.169564 -0.374473 23 1 0 -0.802109 -1.455503 -2.044510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462383 0.000000 3 H 1.088003 2.183172 0.000000 4 H 2.184193 1.087904 2.451434 0.000000 5 C 2.500505 2.917604 3.499049 4.003548 0.000000 6 H 3.201713 3.672787 4.120433 4.729416 1.111542 7 H 3.230770 3.721523 4.143106 4.786764 1.111733 8 C 2.916129 2.500553 4.002029 3.498821 1.543228 9 H 3.668573 3.200043 4.723430 4.116959 2.175984 10 H 3.719985 3.229703 4.786724 4.143242 2.177490 11 C 3.618668 3.610896 3.637485 3.607007 4.906869 12 C 3.680429 3.932747 4.153755 4.510075 3.679888 13 C 3.936628 3.671937 4.531864 4.126661 3.948864 14 H 2.941008 2.934915 2.786690 2.759923 4.714773 15 H 4.545384 4.047201 5.280897 4.536322 4.141979 16 H 4.649163 4.640482 4.532486 4.499849 5.979030 17 C 2.438974 1.340066 3.388927 2.126989 2.575346 18 H 3.443066 2.125834 4.301066 2.490642 3.541425 19 C 1.339058 2.438859 2.126514 3.389199 1.499439 20 H 2.126865 3.445073 2.491300 4.303336 2.192806 21 O 3.948132 3.481239 4.308975 3.552873 4.723061 22 O 3.495862 3.947403 3.590473 4.288915 4.330830 23 H 4.059310 4.547129 4.564329 5.266482 3.571921 6 7 8 9 10 6 H 0.000000 7 H 1.769892 0.000000 8 C 2.178438 2.177611 0.000000 9 H 2.901707 2.270489 1.111909 0.000000 10 H 2.275860 2.857306 1.109162 1.769043 0.000000 11 C 4.837182 5.984983 4.937016 6.009389 4.947179 12 C 3.152237 4.720112 3.991285 5.089321 3.722832 13 C 3.592105 5.037121 3.719057 4.784662 3.272583 14 H 4.885871 5.736373 4.737562 5.740042 4.980904 15 H 3.766456 5.165924 3.606054 4.558299 2.896741 16 H 5.842527 7.055327 6.009499 7.082726 5.954092 17 C 3.294183 3.336845 1.499067 2.128695 2.129434 18 H 4.179842 4.228437 2.190832 2.518893 2.491321 19 C 2.128729 2.132979 2.574329 3.290722 3.335815 20 H 2.520684 2.494554 3.542754 4.177029 4.231269 21 O 4.624875 5.832161 4.360003 5.396905 4.132522 22 O 4.030217 5.353400 4.760613 5.861937 4.748410 23 H 2.795158 4.477860 4.189419 5.224048 3.898500 11 12 13 14 15 11 C 0.000000 12 C 2.288546 0.000000 13 C 2.288559 1.345391 0.000000 14 H 1.098723 2.965457 2.965982 0.000000 15 H 3.258959 2.244266 1.066760 3.866346 0.000000 16 H 1.096542 3.020718 3.020234 1.868859 3.926797 17 C 4.255236 4.055008 3.549808 3.852853 3.570051 18 H 4.734613 4.706139 3.921438 4.380196 3.716114 19 C 4.251210 3.545824 4.046511 3.848194 4.574214 20 H 4.744047 3.932184 4.711477 4.385544 5.330514 21 O 1.457014 2.263315 1.407124 2.078992 2.068010 22 O 1.457781 1.405015 2.261627 2.080254 3.321737 23 H 3.259259 1.067488 2.245386 3.866435 2.899151 16 17 18 19 20 16 H 0.000000 17 C 5.298858 0.000000 18 H 5.691419 1.088334 0.000000 19 C 5.296489 2.840564 3.928787 0.000000 20 H 5.703842 3.931238 5.019402 1.090821 0.000000 21 O 2.083201 3.684790 3.913760 4.491417 5.208042 22 O 2.084213 4.501335 5.204235 3.686550 3.930398 23 H 3.927144 4.587774 5.331191 3.571472 3.731328 21 22 23 21 O 0.000000 22 O 2.335192 0.000000 23 H 3.324300 2.065938 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7201489 0.7744184 0.7553139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7976677514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000196 -0.000020 0.000056 Rot= 1.000000 -0.000008 -0.000053 0.000033 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) = -0.561640512452E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041529 0.001341308 0.002229782 2 6 -0.000500232 -0.000716120 0.001166485 3 1 -0.000085705 0.000036317 -0.000114514 4 1 -0.000055443 -0.000121934 -0.000096105 5 6 -0.000037959 -0.000107667 -0.000861084 6 1 0.000210212 0.000180853 0.000513342 7 1 -0.000641140 0.000263514 0.000076515 8 6 0.000979518 -0.000384437 -0.000004036 9 1 -0.000384769 0.000052731 0.000026075 10 1 0.000041369 -0.000045928 -0.000377542 11 6 0.000084383 -0.000043293 0.001453327 12 6 -0.001429109 -0.000125934 0.000492681 13 6 -0.001577249 0.000469829 0.001381792 14 1 -0.000202477 -0.000091311 0.000488025 15 1 0.000228537 0.000222519 0.000188181 16 1 0.000038682 -0.000090886 -0.000343593 17 6 0.000623729 0.000656133 -0.000577825 18 1 -0.000103979 0.000337563 -0.000037260 19 6 0.002010709 -0.002347527 -0.001324483 20 1 -0.000325204 0.000864754 -0.000205644 21 8 0.001370363 -0.000884516 -0.002864743 22 8 0.000586945 0.000428365 -0.001464521 23 1 0.000210349 0.000105667 0.000255145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864743 RMS 0.000849136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22576 NET REACTION COORDINATE UP TO THIS POINT = 12.27804 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888605 -0.728106 1.582015 2 6 0 0.876303 0.733449 1.573359 3 1 0 0.337825 -1.221969 2.379511 4 1 0 0.298177 1.229074 2.349744 5 6 0 2.323158 -0.768706 -0.467980 6 1 0 1.885300 -1.099132 -1.433411 7 1 0 3.361078 -1.165099 -0.460810 8 6 0 2.371765 0.773235 -0.432250 9 1 0 3.426962 1.099681 -0.309984 10 1 0 2.049009 1.172825 -1.414132 11 6 0 -2.441576 -0.001513 0.370745 12 6 0 -1.229267 -0.675917 -1.450595 13 6 0 -1.225078 0.670003 -1.448079 14 1 0 -1.935467 -0.000545 1.347896 15 1 0 -0.804488 1.445912 -2.049351 16 1 0 -3.538112 -0.002086 0.379893 17 6 0 1.554956 1.423721 0.643442 18 1 0 1.558052 2.513556 0.624717 19 6 0 1.556712 -1.418891 0.645711 20 1 0 1.570173 -2.505807 0.635957 21 8 0 -1.987061 1.163190 -0.385633 22 8 0 -1.986622 -1.169482 -0.376686 23 1 0 -0.814583 -1.453174 -2.053205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461632 0.000000 3 H 1.087777 2.182543 0.000000 4 H 2.183704 1.087496 2.451544 0.000000 5 C 2.502413 2.918377 3.500743 4.003903 0.000000 6 H 3.197476 3.662935 4.116811 4.717177 1.110386 7 H 3.236853 3.730474 4.148580 4.797149 1.111061 8 C 2.917370 2.502090 4.002967 3.499578 1.543121 9 H 3.655642 3.191703 4.708100 4.108551 2.175825 10 H 3.733226 3.239351 4.801554 4.151547 2.177132 11 C 3.617350 3.604826 3.640017 3.596808 4.898442 12 C 3.699301 3.945128 4.174165 4.517151 3.686986 13 C 3.950168 3.680885 4.546720 4.129930 3.952272 14 H 2.925669 2.914726 2.779201 2.739494 4.692906 15 H 4.558479 4.056685 5.295024 4.540366 4.145773 16 H 4.644139 4.631677 4.528738 4.484773 5.971690 17 C 2.440349 1.342309 3.390430 2.128109 2.575292 18 H 3.445714 2.129198 4.303766 2.492568 3.542967 19 C 1.341721 2.440502 2.128503 3.391069 1.500163 20 H 2.125978 3.442812 2.491366 4.301671 2.191616 21 O 3.964605 3.495880 4.328983 3.564960 4.724086 22 O 3.506886 3.952235 3.605888 4.290314 4.329337 23 H 4.079387 4.559866 4.585898 5.274338 3.581459 6 7 8 9 10 6 H 0.000000 7 H 1.768679 0.000000 8 C 2.178240 2.176395 0.000000 9 H 2.910943 2.270752 1.111285 0.000000 10 H 2.277930 2.845389 1.108124 1.767271 0.000000 11 C 4.814728 5.976305 4.940981 6.009639 4.972948 12 C 3.143236 4.721255 4.013042 5.112163 3.763811 13 C 3.578338 5.037373 3.738964 4.808467 3.312647 14 H 4.851888 5.716729 4.724394 5.719677 4.988150 15 H 3.753877 5.166506 3.627134 4.588076 2.936073 16 H 5.822798 7.046858 6.015592 7.085342 5.984552 17 C 3.284392 3.344165 1.499140 2.125660 2.130880 18 H 4.170671 4.238133 2.192721 2.523001 2.489077 19 C 2.129076 2.131792 2.575214 3.279389 3.346985 20 H 2.521967 2.491533 3.540583 4.164374 4.238453 21 O 4.605553 5.833453 4.376483 5.414923 4.165064 22 O 4.014149 5.348364 4.772083 5.870301 4.780064 23 H 2.792644 4.478265 4.211557 5.248484 3.937568 11 12 13 14 15 11 C 0.000000 12 C 2.289496 0.000000 13 C 2.288869 1.345929 0.000000 14 H 1.100441 2.964185 2.961715 0.000000 15 H 3.260669 2.245241 1.067923 3.861688 0.000000 16 H 1.096574 3.022499 3.023790 1.872299 3.933271 17 C 4.251815 4.067600 3.559654 3.835080 3.580307 18 H 4.731500 4.716864 3.929501 4.364443 3.724526 19 C 4.250985 3.564855 4.060270 3.834069 4.587562 20 H 4.736662 3.941962 4.716185 4.367231 5.335352 21 O 1.461241 2.256260 1.397370 2.088556 2.060671 22 O 1.459380 1.403735 2.260871 2.084038 3.321978 23 H 3.260362 1.067347 2.245565 3.864453 2.899106 16 17 18 19 20 16 H 0.000000 17 C 5.295444 0.000000 18 H 5.688522 1.090000 0.000000 19 C 5.294830 2.842614 3.932503 0.000000 20 H 5.694626 3.929565 5.019390 1.087043 0.000000 21 O 2.085584 3.697669 3.925827 4.504347 5.211440 22 O 2.083830 4.506455 5.208866 3.696311 3.932175 23 H 3.929787 4.600342 5.341873 3.592821 3.745223 21 22 23 21 O 0.000000 22 O 2.332690 0.000000 23 H 3.316754 2.065156 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7179979 0.7714335 0.7530084 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.6070888011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000370 0.000126 0.000379 Rot= 1.000000 -0.000103 -0.000062 0.000045 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) = -0.561821664254E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688783 -0.000280241 0.000021654 2 6 0.001050775 0.000920410 -0.000906181 3 1 -0.000021660 -0.000057230 -0.000127649 4 1 -0.000089784 -0.000037808 -0.000012737 5 6 0.000061610 -0.000105169 0.000175983 6 1 -0.000140375 0.000019445 0.000126211 7 1 -0.000235596 0.000161468 -0.000070715 8 6 0.000700384 -0.000371536 0.000675903 9 1 0.000127494 0.000079730 -0.000008779 10 1 -0.000191403 0.000076889 -0.000712961 11 6 0.001026467 -0.000109997 -0.000862436 12 6 0.000024678 -0.000397314 -0.000366076 13 6 0.000613365 -0.001457382 -0.003008953 14 1 -0.000511449 0.000279631 -0.000805154 15 1 0.000252208 -0.000145310 0.000079786 16 1 0.000291410 0.000221235 -0.000145038 17 6 -0.000687582 -0.000154737 0.001262267 18 1 -0.000253455 -0.000663478 -0.000057533 19 6 -0.000499069 0.001279706 0.000005546 20 1 0.000129734 -0.000838168 0.000044684 21 8 -0.002207237 0.001102889 0.004264479 22 8 -0.000292188 0.000412004 0.000205949 23 1 0.000162890 0.000064961 0.000221749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004264479 RMS 0.000850664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23396 NET REACTION COORDINATE UP TO THIS POINT = 12.51201 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893701 -0.725631 1.586512 2 6 0 0.878444 0.736522 1.573751 3 1 0 0.351175 -1.219752 2.388746 4 1 0 0.291964 1.230926 2.346649 5 6 0 2.316846 -0.767703 -0.471288 6 1 0 1.855069 -1.084458 -1.434490 7 1 0 3.350323 -1.177023 -0.485534 8 6 0 2.381643 0.773644 -0.424198 9 1 0 3.439300 1.087062 -0.280910 10 1 0 2.079470 1.183980 -1.410122 11 6 0 -2.439307 -0.002207 0.367661 12 6 0 -1.235472 -0.679986 -1.455365 13 6 0 -1.233906 0.665097 -1.460189 14 1 0 -1.935540 -0.002898 1.341899 15 1 0 -0.816347 1.440227 -2.062454 16 1 0 -3.533811 0.000961 0.379006 17 6 0 1.556004 1.424524 0.644595 18 1 0 1.548615 2.510844 0.618086 19 6 0 1.557743 -1.416989 0.648154 20 1 0 1.577041 -2.506440 0.643608 21 8 0 -1.983586 1.164188 -0.375364 22 8 0 -1.989469 -1.169925 -0.381199 23 1 0 -0.824714 -1.458948 -2.058806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462289 0.000000 3 H 1.087231 2.183858 0.000000 4 H 2.183578 1.088928 2.451755 0.000000 5 C 2.502329 2.917855 3.499715 4.004427 0.000000 6 H 3.190522 3.649559 4.110612 4.701203 1.114150 7 H 3.245322 3.743327 4.154299 4.813838 1.111674 8 C 2.916291 2.500558 4.001136 3.500494 1.543428 9 H 3.640493 3.181294 4.688813 4.102497 2.176304 10 H 3.745995 3.247489 4.816257 4.160614 2.178721 11 C 3.621862 3.606639 3.654311 3.591219 4.889868 12 C 3.713283 3.956093 4.193564 4.521057 3.687149 13 C 3.967773 3.697555 4.569402 4.140103 3.954577 14 H 2.930321 2.918732 2.793865 2.737447 4.685654 15 H 4.574949 4.073022 5.315240 4.551083 4.150141 16 H 4.646383 4.629953 4.541179 4.474483 5.961882 17 C 2.439061 1.340062 3.389081 2.128912 2.574866 18 H 3.441152 2.123827 4.299586 2.491042 3.539179 19 C 1.341432 2.440448 2.127056 3.390948 1.500320 20 H 2.127745 3.445287 2.490747 4.303449 2.193971 21 O 3.962216 3.489006 4.332964 3.548512 4.715413 22 O 3.518800 3.959961 3.626801 4.290708 4.325997 23 H 4.096223 4.573434 4.606587 5.281138 3.587120 6 7 8 9 10 6 H 0.000000 7 H 1.773378 0.000000 8 C 2.179568 2.178808 0.000000 9 H 2.925070 2.275054 1.112384 0.000000 10 H 2.279641 2.836241 1.109833 1.770212 0.000000 11 C 4.781284 5.968915 4.946771 6.013748 4.998689 12 C 3.116966 4.713505 4.032352 5.133740 3.803321 13 C 3.550122 5.035723 3.762612 4.838140 3.354132 14 H 4.821496 5.714755 4.728656 5.719302 5.010250 15 H 3.728919 5.166993 3.654498 4.627003 2.979422 16 H 5.788517 7.037498 6.019533 7.087974 6.009113 17 C 3.272159 3.356310 1.499214 2.125380 2.133949 18 H 4.151286 4.250234 2.190469 2.531805 2.481129 19 C 2.129879 2.134520 2.574417 3.267061 3.357639 20 H 2.533342 2.487336 3.542111 4.151626 4.253168 21 O 4.573120 5.826147 4.382937 5.424256 4.192796 22 O 3.987129 5.340816 4.783924 5.880100 4.812049 23 H 2.776913 4.470525 4.235226 5.274930 3.979968 11 12 13 14 15 11 C 0.000000 12 C 2.287362 0.000000 13 C 2.288956 1.345092 0.000000 14 H 1.096778 2.961963 2.964828 0.000000 15 H 3.258845 2.244888 1.066726 3.863266 0.000000 16 H 1.094568 3.018438 3.018821 1.865918 3.926427 17 C 4.251442 4.078128 3.576372 3.835967 3.599502 18 H 4.720345 4.715053 3.932992 4.356849 3.731563 19 C 4.249316 3.573516 4.071056 3.831965 4.598629 20 H 4.741137 3.956242 4.731388 4.369617 5.350445 21 O 1.456106 2.264299 1.409949 2.076870 2.070004 22 O 1.458324 1.400851 2.258850 2.081808 3.318995 23 H 3.258334 1.067542 2.244404 3.862487 2.899189 16 17 18 19 20 16 H 0.000000 17 C 5.291814 0.000000 18 H 5.673423 1.086668 0.000000 19 C 5.292159 2.841515 3.927958 0.000000 20 H 5.698937 3.931020 5.017429 1.089632 0.000000 21 O 2.079753 3.692802 3.908563 4.500119 5.214391 22 O 2.081797 4.511518 5.202371 3.701800 3.944172 23 H 3.925999 4.614174 5.343939 3.606313 3.764134 21 22 23 21 O 0.000000 22 O 2.334127 0.000000 23 H 3.325327 2.062657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7160006 0.7696622 0.7517000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4672661401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000130 -0.000093 -0.000126 Rot= 1.000000 0.000004 -0.000005 0.000042 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) = -0.562041612853E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000550 -0.000082459 0.000109999 2 6 -0.001158164 -0.001016590 0.001376023 3 1 -0.000299215 0.000013625 0.000073727 4 1 0.000394897 -0.000156455 -0.000466153 5 6 -0.000986824 -0.000414476 -0.001299551 6 1 0.000746049 0.000357786 0.001581435 7 1 -0.000826834 0.000470816 -0.000079839 8 6 0.001342582 -0.000568429 0.000140376 9 1 -0.000359274 0.000022786 -0.000154657 10 1 0.000114875 -0.000268042 0.000211426 11 6 0.000027871 0.000174829 0.000553515 12 6 -0.000424416 0.000512261 -0.001248586 13 6 -0.001656388 0.001830809 0.002628241 14 1 0.000328324 -0.000365991 0.001253783 15 1 0.000011960 0.000149958 0.000156413 16 1 -0.001077229 -0.000231052 -0.000151013 17 6 0.000164855 0.000002039 -0.000833266 18 1 0.000101757 0.001193336 -0.000046465 19 6 0.000440889 -0.000018268 -0.000112083 20 1 -0.000066042 0.000482010 -0.000113357 21 8 0.002425782 -0.001115620 -0.004453813 22 8 -0.000473225 -0.000974187 0.000861782 23 1 0.000227222 0.000001314 0.000012063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004453813 RMS 0.000971544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23453 NET REACTION COORDINATE UP TO THIS POINT = 12.74654 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901027 -0.726285 1.590666 2 6 0 0.877505 0.735347 1.574327 3 1 0 0.363203 -1.219204 2.397818 4 1 0 0.289857 1.231526 2.342476 5 6 0 2.308580 -0.766498 -0.476454 6 1 0 1.831944 -1.070072 -1.432302 7 1 0 3.337001 -1.186201 -0.510952 8 6 0 2.392986 0.773215 -0.415525 9 1 0 3.451362 1.071112 -0.243341 10 1 0 2.121923 1.196035 -1.404121 11 6 0 -2.437028 -0.002490 0.369828 12 6 0 -1.242348 -0.678052 -1.461262 13 6 0 -1.237196 0.667811 -1.457727 14 1 0 -1.923889 -0.002642 1.342776 15 1 0 -0.821316 1.441968 -2.063880 16 1 0 -3.534244 -0.001395 0.388841 17 6 0 1.554335 1.425003 0.643060 18 1 0 1.543901 2.514072 0.613184 19 6 0 1.560021 -1.416501 0.649300 20 1 0 1.580688 -2.505080 0.644750 21 8 0 -1.987504 1.162053 -0.386499 22 8 0 -1.988728 -1.171558 -0.376484 23 1 0 -0.833476 -1.456767 -2.066018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461912 0.000000 3 H 1.087989 2.182410 0.000000 4 H 2.184439 1.087004 2.452452 0.000000 5 C 2.501161 2.917056 3.500125 4.001714 0.000000 6 H 3.181686 3.634598 4.104785 4.682343 1.110397 7 H 3.249967 3.753645 4.159989 4.824162 1.111301 8 C 2.915346 2.501525 4.000581 3.498538 1.543228 9 H 3.619175 3.168816 4.664547 4.087456 2.176489 10 H 3.762266 3.260669 4.835413 4.170697 2.178748 11 C 3.627249 3.602965 3.665301 3.584695 4.880645 12 C 3.729697 3.963114 4.214634 4.523557 3.686021 13 C 3.975952 3.697279 4.581193 4.134152 3.948754 14 H 2.926646 2.906210 2.797128 2.724563 4.669783 15 H 4.585138 4.076991 5.328383 4.549172 4.146504 16 H 4.652040 4.627277 4.550729 4.467720 5.955897 17 C 2.439838 1.342007 3.389661 2.127053 2.573884 18 H 3.445093 2.128789 4.303059 2.491586 3.540365 19 C 1.340463 2.439662 2.128054 3.390016 1.500056 20 H 2.126219 3.443682 2.491786 4.302411 2.193078 21 O 3.977262 3.497885 4.353002 3.555068 4.709961 22 O 3.524007 3.956923 3.637389 4.284799 4.317514 23 H 4.112596 4.580932 4.627560 5.284281 3.588273 6 7 8 9 10 6 H 0.000000 7 H 1.768493 0.000000 8 C 2.178602 2.177058 0.000000 9 H 2.936122 2.275996 1.112902 0.000000 10 H 2.284759 2.819435 1.108862 1.769301 0.000000 11 C 4.755158 5.959560 4.954547 6.016788 5.036605 12 C 3.099320 4.704438 4.051591 5.154980 3.851465 13 C 3.527109 5.025636 3.778295 4.860037 3.400819 14 H 4.790276 5.702112 4.725356 5.706316 5.034965 15 H 3.707968 5.158533 3.673696 4.659150 3.026289 16 H 5.766680 7.030462 6.031507 7.095676 6.053162 17 C 3.257237 3.365714 1.499588 2.123596 2.136710 18 H 4.136794 4.262735 2.193119 2.540507 2.478074 19 C 2.127680 2.134685 2.573430 3.249954 3.370107 20 H 2.537030 2.481878 3.539947 4.132466 4.264863 21 O 4.545796 5.820664 4.397809 5.441510 4.233686 22 O 3.965172 5.327446 4.794067 5.885735 4.853760 23 H 2.766875 4.459183 4.255233 5.298318 4.026146 11 12 13 14 15 11 C 0.000000 12 C 2.288348 0.000000 13 C 2.286670 1.345878 0.000000 14 H 1.099973 2.963665 2.960384 0.000000 15 H 3.258822 2.243858 1.067565 3.861071 0.000000 16 H 1.097381 3.022174 3.022264 1.871693 3.931807 17 C 4.247749 4.083190 3.574813 3.824371 3.601600 18 H 4.715941 4.717644 3.928340 4.346461 3.729656 19 C 4.248992 3.585115 4.075333 3.823289 4.604667 20 H 4.741369 3.967726 4.735833 4.362511 5.355883 21 O 1.459542 2.257512 1.398130 2.085894 2.062026 22 O 1.457626 1.406192 2.262115 2.080005 3.322751 23 H 3.258780 1.067381 2.246517 3.863077 2.898761 16 17 18 19 20 16 H 0.000000 17 C 5.290828 0.000000 18 H 5.671460 1.089528 0.000000 19 C 5.293571 2.841517 3.930772 0.000000 20 H 5.700566 3.930172 5.019386 1.088784 0.000000 21 O 2.084986 3.697804 3.911284 4.506302 5.219514 22 O 2.084135 4.509422 5.200267 3.702141 3.944862 23 H 3.929197 4.620102 5.347674 3.619863 3.778282 21 22 23 21 O 0.000000 22 O 2.333632 0.000000 23 H 3.318250 2.066514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7157076 0.7682331 0.7505445 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.3799364379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000279 0.000110 0.000271 Rot= 1.000000 -0.000103 -0.000012 0.000052 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) = -0.562685596628E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245822 0.000533813 0.001212572 2 6 0.000764144 0.000672786 -0.001019038 3 1 0.000007725 -0.000049861 -0.000172335 4 1 -0.000249785 -0.000047850 0.000208020 5 6 -0.000035695 0.000109187 -0.000260553 6 1 -0.000245987 -0.000007844 0.000040186 7 1 -0.000505165 0.000337395 0.000011784 8 6 0.001315771 -0.000266816 0.000816502 9 1 -0.000402235 -0.000027819 -0.000199409 10 1 -0.000102412 -0.000193131 -0.000010555 11 6 -0.000010035 -0.000278068 0.000781256 12 6 -0.000519404 -0.000936655 0.000883476 13 6 0.000443245 -0.001549393 -0.002802018 14 1 -0.000456217 0.000373737 -0.000260493 15 1 0.000258924 0.000115546 0.000046871 16 1 0.000552935 0.000178466 -0.000247985 17 6 -0.000415609 -0.000080071 0.000452802 18 1 -0.000128979 -0.000456270 0.000007443 19 6 0.000816948 -0.000457209 -0.000614550 20 1 0.000016846 -0.000021228 -0.000081321 21 8 -0.001511997 0.001167512 0.002869533 22 8 0.000608038 0.000684426 -0.001850435 23 1 0.000044766 0.000199347 0.000188245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869533 RMS 0.000754861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23152 NET REACTION COORDINATE UP TO THIS POINT = 12.97807 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905871 -0.723852 1.595511 2 6 0 0.877120 0.737956 1.571917 3 1 0 0.373646 -1.216593 2.405949 4 1 0 0.279380 1.233005 2.334832 5 6 0 2.301677 -0.765170 -0.480142 6 1 0 1.800108 -1.054804 -1.430426 7 1 0 3.323875 -1.195075 -0.537004 8 6 0 2.405387 0.772598 -0.406404 9 1 0 3.463829 1.056820 -0.209566 10 1 0 2.161763 1.204664 -1.398606 11 6 0 -2.435262 -0.003808 0.372593 12 6 0 -1.247818 -0.681196 -1.463742 13 6 0 -1.244810 0.664283 -1.467067 14 1 0 -1.922727 -0.005094 1.343642 15 1 0 -0.829644 1.440739 -2.070495 16 1 0 -3.529973 -0.000066 0.390323 17 6 0 1.554279 1.425960 0.641103 18 1 0 1.537570 2.514196 0.605242 19 6 0 1.563910 -1.415743 0.652725 20 1 0 1.587882 -2.503854 0.649755 21 8 0 -1.985475 1.162158 -0.379309 22 8 0 -1.992550 -1.171384 -0.384169 23 1 0 -0.839760 -1.458836 -2.069910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462281 0.000000 3 H 1.087597 2.183886 0.000000 4 H 2.183661 1.088304 2.452442 0.000000 5 C 2.501662 2.915424 3.500087 4.000808 0.000000 6 H 3.172615 3.616623 4.096187 4.660886 1.112878 7 H 3.258284 3.764408 4.167168 4.838592 1.110379 8 C 2.914717 2.500111 3.999273 3.499465 1.543025 9 H 3.601699 3.156963 4.643119 4.079916 2.177947 10 H 3.776397 3.269883 4.851236 4.181236 2.177935 11 C 3.630036 3.600065 3.673602 3.570626 4.872926 12 C 3.741553 3.967944 4.229693 4.519476 3.684214 13 C 3.991457 3.707214 4.599712 4.135340 3.949041 14 H 2.929337 2.905749 2.805273 2.713784 4.663635 15 H 4.597506 4.083394 5.343020 4.547526 4.147339 16 H 4.653284 4.622046 4.558610 4.451152 5.945690 17 C 2.439881 1.341011 3.389936 2.128689 2.572323 18 H 3.444507 2.127365 4.303028 2.493186 3.537818 19 C 1.341854 2.440290 2.128423 3.390482 1.500311 20 H 2.127910 3.444546 2.493116 4.302996 2.192987 21 O 3.977038 3.490227 4.356785 3.535697 4.701535 22 O 3.538398 3.963188 3.658646 4.282023 4.314465 23 H 4.125862 4.586554 4.643743 5.282068 3.588476 6 7 8 9 10 6 H 0.000000 7 H 1.771933 0.000000 8 C 2.180454 2.175412 0.000000 9 H 2.952527 2.279876 1.113475 0.000000 10 H 2.288450 2.802073 1.109278 1.769477 0.000000 11 C 4.721634 5.950978 4.964023 6.021885 5.072493 12 C 3.070919 4.692898 4.071533 5.176221 3.896916 13 C 3.496874 5.019474 3.802719 4.889445 3.449846 14 H 4.759921 5.699098 4.732868 5.705707 5.066212 15 H 3.681442 5.152750 3.698788 4.695141 3.075009 16 H 5.730390 7.018776 6.038235 7.098601 6.086666 17 C 3.241274 3.374794 1.499512 2.122800 2.139725 18 H 4.117114 4.272506 2.193102 2.549182 2.473843 19 C 2.127343 2.135797 2.572679 3.235244 3.381113 20 H 2.544000 2.476888 3.538209 4.115338 4.275305 21 O 4.511143 5.811249 4.408192 5.452964 4.270873 22 O 3.936052 5.318675 4.808473 5.896393 4.892137 23 H 2.746104 4.444685 4.275223 5.320740 4.068664 11 12 13 14 15 11 C 0.000000 12 C 2.289324 0.000000 13 C 2.290823 1.345486 0.000000 14 H 1.098012 2.965472 2.967781 0.000000 15 H 3.260889 2.246247 1.067414 3.865436 0.000000 16 H 1.094861 3.018233 3.018812 1.868711 3.927254 17 C 4.246501 4.089282 3.586005 3.825056 3.610550 18 H 4.709338 4.716949 3.931702 4.343468 3.730359 19 C 4.250342 3.595109 4.087657 3.824126 4.615681 20 H 4.744758 3.978711 4.747859 4.364591 5.366935 21 O 1.458472 2.262319 1.407012 2.082060 2.067284 22 O 1.460107 1.400139 2.258640 2.085770 3.319522 23 H 3.260146 1.067087 2.243908 3.865038 2.899593 16 17 18 19 20 16 H 0.000000 17 C 5.286403 0.000000 18 H 5.661068 1.088954 0.000000 19 C 5.293453 2.841743 3.930314 0.000000 20 H 5.703393 3.929967 5.018499 1.088379 0.000000 21 O 2.080522 3.693331 3.899896 4.506529 5.221828 22 O 2.082184 4.514131 5.198478 3.712583 3.957773 23 H 3.926577 4.626345 5.347253 3.632111 3.792371 21 22 23 21 O 0.000000 22 O 2.333558 0.000000 23 H 3.322711 2.062348 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146530 0.7664099 0.7491121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.2476607988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000012 0.000028 0.000050 Rot= 1.000000 -0.000027 0.000010 0.000048 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) = -0.563340658901E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837239 -0.000282356 -0.000258648 2 6 -0.000577109 -0.000255147 0.000291302 3 1 -0.000020898 0.000044932 -0.000049262 4 1 0.000236261 -0.000083140 -0.000254782 5 6 -0.000847666 -0.000008870 -0.000836153 6 1 0.000419216 0.000297374 0.000931837 7 1 -0.000324184 0.000101019 -0.000159911 8 6 0.001469024 -0.000242464 0.000492534 9 1 -0.000578590 -0.000189495 -0.000216798 10 1 -0.000117157 -0.000175990 0.000327919 11 6 0.000779822 0.000159115 -0.001176160 12 6 0.000053075 0.001098793 -0.001358274 13 6 -0.000977232 0.001128840 0.001669265 14 1 0.000094225 -0.000288814 0.000284538 15 1 -0.000070837 -0.000152099 0.000120094 16 1 -0.000811199 -0.000182164 0.000055895 17 6 0.000098657 0.000415918 -0.000252460 18 1 -0.000092440 -0.000124764 -0.000042466 19 6 0.000058583 0.000628356 0.000340092 20 1 0.000019442 -0.000088069 0.000069944 21 8 0.001179136 -0.000958737 -0.001904214 22 8 -0.000974284 -0.000633714 0.002080062 23 1 0.000146914 -0.000208522 -0.000154351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080062 RMS 0.000666840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23604 NET REACTION COORDINATE UP TO THIS POINT = 13.21410 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913710 -0.724122 1.598981 2 6 0 0.875504 0.737484 1.570909 3 1 0 0.389227 -1.216608 2.414251 4 1 0 0.269846 1.232017 2.327530 5 6 0 2.292345 -0.763722 -0.487418 6 1 0 1.767219 -1.035310 -1.430050 7 1 0 3.308866 -1.207942 -0.573186 8 6 0 2.417513 0.771706 -0.396627 9 1 0 3.474779 1.038662 -0.173758 10 1 0 2.199596 1.215898 -1.390161 11 6 0 -2.437687 -0.003746 0.367732 12 6 0 -1.253325 -0.679576 -1.468237 13 6 0 -1.248403 0.665887 -1.465673 14 1 0 -1.928992 -0.004096 1.340702 15 1 0 -0.834132 1.439984 -2.072407 16 1 0 -3.534904 -0.002424 0.385513 17 6 0 1.553557 1.426283 0.640518 18 1 0 1.527125 2.512283 0.597654 19 6 0 1.569034 -1.415567 0.654816 20 1 0 1.599398 -2.504212 0.657329 21 8 0 -1.987445 1.161145 -0.385293 22 8 0 -1.991029 -1.172709 -0.376778 23 1 0 -0.847497 -1.458872 -2.074257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462375 0.000000 3 H 1.087332 2.183154 0.000000 4 H 2.184451 1.088053 2.453067 0.000000 5 C 2.501052 2.915093 3.499521 3.999676 0.000000 6 H 3.162331 3.597736 4.087833 4.637057 1.112686 7 H 3.269428 3.781941 4.177217 4.858311 1.112656 8 C 2.912281 2.500033 3.996045 3.499342 1.543194 9 H 3.578978 3.144965 4.615697 4.070064 2.178329 10 H 3.788423 3.278725 4.864985 4.188725 2.177715 11 C 3.642359 3.601983 3.694687 3.563517 4.866420 12 C 3.755775 3.971948 4.249716 4.514652 3.679790 13 C 3.999871 3.706337 4.612963 4.124800 3.941784 14 H 2.943825 2.910005 2.827867 2.708633 4.662482 15 H 4.606234 4.085353 5.355762 4.541086 4.140454 16 H 4.667282 4.626480 4.581356 4.446504 5.941246 17 C 2.439732 1.341576 3.389198 2.128769 2.571802 18 H 3.442855 2.126440 4.301100 2.492449 3.534848 19 C 1.341265 2.440458 2.127708 3.390510 1.500927 20 H 2.127344 3.444886 2.491829 4.303102 2.195433 21 O 3.988518 3.493234 4.374896 3.529843 4.693840 22 O 3.541520 3.957187 3.668431 4.267030 4.304277 23 H 4.139370 4.591290 4.662068 5.278737 3.586070 6 7 8 9 10 6 H 0.000000 7 H 1.772200 0.000000 8 C 2.180860 2.178231 0.000000 9 H 2.965702 2.287859 1.112990 0.000000 10 H 2.292701 2.787998 1.109912 1.771197 0.000000 11 C 4.688003 5.946283 4.975795 6.028024 5.107065 12 C 3.041658 4.679088 4.090185 5.194514 3.939744 13 C 3.462559 5.007641 3.820079 4.910851 3.492408 14 H 4.733122 5.705030 4.744712 5.708036 5.098161 15 H 3.647838 5.140389 3.718606 4.725742 3.117560 16 H 5.698738 7.014952 6.053288 7.108607 6.125506 17 C 3.223715 3.390181 1.500188 2.122355 2.141329 18 H 4.093244 4.287837 2.193398 2.561248 2.466625 19 C 2.128506 2.139652 2.570917 3.215841 3.391777 20 H 2.557927 2.473208 3.537199 4.093862 4.288551 21 O 4.473637 5.805065 4.422154 5.467690 4.306283 22 O 3.905469 5.303650 4.818339 5.899698 4.928867 23 H 2.726013 4.426232 4.295371 5.341502 4.111832 11 12 13 14 15 11 C 0.000000 12 C 2.286972 0.000000 13 C 2.285646 1.345474 0.000000 14 H 1.097926 2.966975 2.964426 0.000000 15 H 3.257303 2.243496 1.067226 3.864376 0.000000 16 H 1.097362 3.016707 3.016888 1.868513 3.926331 17 C 4.248461 4.093906 3.586812 3.829411 3.614029 18 H 4.701383 4.710283 3.920466 4.339243 3.722175 19 C 4.257871 3.607595 4.094738 3.833911 4.622458 20 H 4.757546 3.998169 4.760949 4.378027 5.378681 21 O 1.458333 2.258307 1.399530 2.083329 2.062580 22 O 1.456115 1.406652 2.262216 2.078279 3.322609 23 H 3.257208 1.067361 2.246264 3.866258 2.898887 16 17 18 19 20 16 H 0.000000 17 C 5.291376 0.000000 18 H 5.656226 1.087167 0.000000 19 C 5.302799 2.841927 3.928489 0.000000 20 H 5.717856 3.930797 5.017370 1.089071 0.000000 21 O 2.083906 3.696117 3.891525 4.513292 5.233292 22 O 2.081875 4.511511 5.187108 3.714460 3.966541 23 H 3.923501 4.632406 5.343034 3.645454 3.813344 21 22 23 21 O 0.000000 22 O 2.333872 0.000000 23 H 3.319122 2.066637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7154470 0.7649701 0.7477511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.1787250428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000176 -0.000059 -0.000055 Rot= 1.000000 -0.000089 0.000014 0.000039 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) = -0.563918578058E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440554 0.000217551 0.000341471 2 6 -0.000215910 0.000011599 -0.000408998 3 1 -0.000074383 -0.000058883 0.000120573 4 1 0.000192810 -0.000131589 -0.000166303 5 6 0.000011071 -0.000384731 -0.000528235 6 1 0.000256208 0.000233128 0.000994016 7 1 -0.001401396 0.000726281 0.000074938 8 6 0.000983200 -0.000371312 0.000325223 9 1 -0.000394409 -0.000113627 -0.000248074 10 1 0.000111961 -0.000294503 0.000664965 11 6 -0.001134777 -0.000117882 0.001330976 12 6 -0.000530243 -0.001397063 0.001088390 13 6 0.000424110 -0.000861599 -0.001908466 14 1 0.000131327 0.000311760 0.000623381 15 1 0.000193538 0.000238200 -0.000147004 16 1 0.000258793 0.000225513 -0.000213469 17 6 -0.000214435 -0.000782506 -0.000147516 18 1 0.000082888 0.000672823 -0.000026128 19 6 0.000727015 0.000048028 -0.000495634 20 1 0.000058008 0.000290330 -0.000127836 21 8 -0.000925370 0.001078486 0.001467085 22 8 0.001083074 0.000282967 -0.002690769 23 1 -0.000063634 0.000177028 0.000077413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690769 RMS 0.000694246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24149 NET REACTION COORDINATE UP TO THIS POINT = 13.45559 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920713 -0.722666 1.604046 2 6 0 0.872956 0.738564 1.566962 3 1 0 0.404807 -1.213886 2.426257 4 1 0 0.262271 1.233840 2.317295 5 6 0 2.284891 -0.761856 -0.489710 6 1 0 1.740913 -1.019682 -1.422124 7 1 0 3.291481 -1.212236 -0.594711 8 6 0 2.430097 0.770245 -0.387357 9 1 0 3.486413 1.021126 -0.137101 10 1 0 2.244937 1.224371 -1.382052 11 6 0 -2.436052 -0.004587 0.372900 12 6 0 -1.258522 -0.682229 -1.470524 13 6 0 -1.254511 0.663625 -1.472573 14 1 0 -1.920872 -0.006681 1.344865 15 1 0 -0.842688 1.439903 -2.079331 16 1 0 -3.531818 0.000231 0.391141 17 6 0 1.551509 1.426531 0.636206 18 1 0 1.522303 2.515173 0.588431 19 6 0 1.572836 -1.414194 0.657676 20 1 0 1.609473 -2.502190 0.661516 21 8 0 -1.986331 1.161133 -0.380348 22 8 0 -1.994743 -1.172485 -0.385241 23 1 0 -0.855268 -1.459762 -2.080446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462481 0.000000 3 H 1.087882 2.183944 0.000000 4 H 2.184075 1.086846 2.454292 0.000000 5 C 2.499266 2.911138 3.498844 3.994129 0.000000 6 H 3.149389 3.574831 4.078350 4.609555 1.109857 7 H 3.270284 3.785197 4.178414 4.862014 1.107741 8 C 2.910792 2.499011 3.994371 3.497075 1.542367 9 H 3.557417 3.132703 4.589377 4.057635 2.178764 10 H 3.802801 3.288620 4.882048 4.197168 2.177836 11 C 3.646811 3.595497 3.707986 3.548988 4.858483 12 C 3.768777 3.973434 4.270155 4.509069 3.677515 13 C 4.014845 3.710864 4.634572 4.121756 3.940227 14 H 2.941838 2.900033 2.834702 2.692698 4.650204 15 H 4.620989 4.090325 5.375794 4.538030 4.142027 16 H 4.671054 4.618412 4.594866 4.430234 5.932182 17 C 2.440013 1.341655 3.389839 2.127281 2.567991 18 H 3.446300 2.129674 4.304914 2.493686 3.533108 19 C 1.341302 2.439467 2.128918 3.388804 1.499687 20 H 2.128253 3.444529 2.495047 4.302845 2.193233 21 O 3.992170 3.485127 4.385805 3.512659 4.685423 22 O 3.558016 3.960670 3.696495 4.264764 4.300558 23 H 4.156068 4.595975 4.686003 5.276790 3.588609 6 7 8 9 10 6 H 0.000000 7 H 1.768036 0.000000 8 C 2.179348 2.171454 0.000000 9 H 2.977071 2.288080 1.114169 0.000000 10 H 2.300308 2.766264 1.109023 1.769880 0.000000 11 C 4.658280 5.932902 4.985756 6.032229 5.147995 12 C 3.018747 4.663742 4.109604 5.214772 3.989634 13 C 3.436369 4.995552 3.842577 4.938386 3.545246 14 H 4.700114 5.690689 4.747119 5.700117 5.128891 15 H 3.627185 5.131207 3.744641 4.763270 3.172708 16 H 5.668320 6.999957 6.061634 7.111739 6.165519 17 C 3.202586 3.392013 1.500103 2.122784 2.143613 18 H 4.072508 4.292248 2.195683 2.572217 2.463975 19 C 2.123549 2.136119 2.568806 3.197535 3.402093 20 H 2.560598 2.463989 3.533043 4.071173 4.297353 21 O 4.442252 5.790867 4.433698 5.479936 4.348682 22 O 3.879898 5.290523 4.832537 5.909025 4.971261 23 H 2.714262 4.411826 4.316608 5.364848 4.159759 11 12 13 14 15 11 C 0.000000 12 C 2.289976 0.000000 13 C 2.290921 1.345862 0.000000 14 H 1.100060 2.970099 2.971751 0.000000 15 H 3.261717 2.246555 1.067877 3.870427 0.000000 16 H 1.095928 3.016525 3.016563 1.872108 3.925215 17 C 4.244770 4.096518 3.592036 3.822789 3.620289 18 H 4.697257 4.711228 3.922584 4.334442 3.723753 19 C 4.259022 3.616849 4.104775 3.828748 4.633770 20 H 4.763150 4.010393 4.772748 4.376970 5.391236 21 O 1.458950 2.261896 1.405713 2.084331 2.066924 22 O 1.460657 1.400076 2.258658 2.087540 3.319901 23 H 3.261184 1.067322 2.244477 3.870364 2.899692 16 17 18 19 20 16 H 0.000000 17 C 5.285320 0.000000 18 H 5.648717 1.090081 0.000000 19 C 5.303690 2.840886 3.930302 0.000000 20 H 5.724341 3.929230 5.018653 1.088620 0.000000 21 O 2.081207 3.690546 3.883615 4.514141 5.237864 22 O 2.083418 4.513773 5.188109 3.724744 3.981732 23 H 3.924824 4.637183 5.345639 3.659929 3.831444 21 22 23 21 O 0.000000 22 O 2.333639 0.000000 23 H 3.322458 2.062681 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7155560 0.7633626 0.7464857 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.0808643198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000245 0.000132 0.000279 Rot= 1.000000 -0.000015 0.000008 0.000047 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) = -0.564661279840E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064228 0.000091427 0.000356286 2 6 0.000210438 0.000137379 -0.000618232 3 1 0.000079208 0.000073840 -0.000166662 4 1 -0.000266894 0.000069794 0.000227409 5 6 -0.000685135 0.000775212 -0.000226853 6 1 -0.000397635 0.000008850 -0.000483030 7 1 0.000806953 -0.000513017 -0.000317034 8 6 0.001232364 0.000300981 0.000781933 9 1 -0.000822576 -0.000205281 -0.000222005 10 1 -0.000129568 -0.000238812 0.000401940 11 6 0.001068267 0.000013109 -0.000888643 12 6 0.000158853 0.001394031 -0.001326661 13 6 -0.000602926 0.000605773 0.001055751 14 1 -0.000401835 -0.000260053 -0.000697887 15 1 -0.000124515 -0.000273505 0.000243628 16 1 -0.000227886 -0.000204013 0.000146748 17 6 0.000275256 0.000668702 -0.000045482 18 1 -0.000146983 -0.000866848 -0.000017951 19 6 0.000398525 -0.000282640 0.000629131 20 1 -0.000054449 0.000039187 0.000081829 21 8 0.000694878 -0.000824508 -0.001150415 22 8 -0.001191001 -0.000400954 0.002304299 23 1 0.000062432 -0.000108654 -0.000068097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304299 RMS 0.000617729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24025 NET REACTION COORDINATE UP TO THIS POINT = 13.69584 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926548 -0.722120 1.607296 2 6 0 0.870737 0.738908 1.564382 3 1 0 0.418093 -1.212670 2.433531 4 1 0 0.245927 1.232259 2.307332 5 6 0 2.275460 -0.760436 -0.497522 6 1 0 1.695726 -0.997117 -1.423064 7 1 0 3.276591 -1.228575 -0.640336 8 6 0 2.440786 0.768810 -0.377920 9 1 0 3.493759 1.004046 -0.107388 10 1 0 2.277141 1.231326 -1.372126 11 6 0 -2.438671 -0.005143 0.368468 12 6 0 -1.262704 -0.680423 -1.474376 13 6 0 -1.257458 0.664828 -1.472034 14 1 0 -1.932967 -0.007286 1.341807 15 1 0 -0.845932 1.439454 -2.079641 16 1 0 -3.535738 -0.002108 0.384004 17 6 0 1.552164 1.427147 0.636219 18 1 0 1.513870 2.512277 0.581261 19 6 0 1.580581 -1.414765 0.662125 20 1 0 1.623636 -2.501999 0.671887 21 8 0 -1.987429 1.160298 -0.383862 22 8 0 -1.993583 -1.173554 -0.379738 23 1 0 -0.861116 -1.459328 -2.083322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462723 0.000000 3 H 1.087121 2.183796 0.000000 4 H 2.184695 1.088925 2.454230 0.000000 5 C 2.500258 2.910795 3.499343 3.994627 0.000000 6 H 3.138525 3.552355 4.068432 4.581254 1.117469 7 H 3.291056 3.810500 4.197610 4.891766 1.114367 8 C 2.908070 2.497696 3.990214 3.498966 1.542800 9 H 3.536999 3.121755 4.563970 4.053562 2.179417 10 H 3.810119 3.292951 4.890011 4.202885 2.175329 11 C 3.656973 3.596666 3.726085 3.535170 4.852158 12 C 3.780378 3.974936 4.287202 4.498403 3.671409 13 C 4.021913 3.708710 4.646064 4.106794 3.932246 14 H 2.959442 2.909828 2.858723 2.686315 4.654162 15 H 4.626833 4.088596 5.385187 4.525551 4.133485 16 H 4.682612 4.621625 4.615062 4.418579 5.926396 17 C 2.440027 1.341455 3.388965 2.129989 2.567888 18 H 3.443692 2.127201 4.301960 2.495084 3.529085 19 C 1.341962 2.440544 2.128403 3.390389 1.501927 20 H 2.128118 3.444834 2.493811 4.303189 2.196687 21 O 3.999934 3.484586 4.399456 3.497940 4.677003 22 O 3.560795 3.954927 3.705698 4.245431 4.290602 23 H 4.166519 4.597533 4.700977 5.267640 3.583479 6 7 8 9 10 6 H 0.000000 7 H 1.779149 0.000000 8 C 2.183103 2.181050 0.000000 9 H 2.994759 2.305600 1.112329 0.000000 10 H 2.303605 2.754185 1.108669 1.769571 0.000000 11 C 4.613767 5.931163 4.996519 6.036442 5.176621 12 C 2.975775 4.647719 4.125328 5.227813 4.024393 13 C 3.389064 4.983403 3.858097 4.954936 3.581102 14 H 4.668157 5.706132 4.763350 5.707216 5.159903 15 H 3.581619 5.117145 3.761400 4.786677 3.208968 16 H 5.623500 6.997237 6.074017 7.118120 6.196363 17 C 3.184072 3.414104 1.500511 2.121735 2.144152 18 H 4.045520 4.312013 2.195194 2.582432 2.457466 19 C 2.129719 2.146515 2.567031 3.178529 3.409571 20 H 2.580443 2.464914 3.531008 4.049319 4.306132 21 O 4.393178 5.786398 4.445491 5.490380 4.378158 22 O 3.838054 5.276900 4.841116 5.909910 5.000736 23 H 2.680862 4.388175 4.333077 5.379356 4.194529 11 12 13 14 15 11 C 0.000000 12 C 2.288007 0.000000 13 C 2.287263 1.345263 0.000000 14 H 1.096873 2.972079 2.970816 0.000000 15 H 3.258361 2.243640 1.067045 3.870530 0.000000 16 H 1.097181 3.013366 3.013344 1.867160 3.922079 17 C 4.248518 4.101212 3.594418 3.834265 3.623107 18 H 4.690977 4.704077 3.912717 4.336740 3.714837 19 C 4.269386 3.631550 4.115071 3.845515 4.642392 20 H 4.777938 4.031816 4.788099 4.395658 5.404139 21 O 1.458722 2.258916 1.400881 2.084262 2.063156 22 O 1.457087 1.405558 2.261556 2.080282 3.321833 23 H 3.258008 1.067137 2.245618 3.871538 2.898824 16 17 18 19 20 16 H 0.000000 17 C 5.290853 0.000000 18 H 5.644429 1.087195 0.000000 19 C 5.315042 2.842172 3.928440 0.000000 20 H 5.740337 3.929958 5.016295 1.088130 0.000000 21 O 2.082802 3.693303 3.875359 4.522801 5.250411 22 O 2.081785 4.513107 5.177943 3.730725 3.994365 23 H 3.919796 4.642366 5.339870 3.674418 3.853872 21 22 23 21 O 0.000000 22 O 2.333863 0.000000 23 H 3.319517 2.065514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7161740 0.7620797 0.7453011 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.0134670135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000491 -0.000107 -0.000225 Rot= 1.000000 -0.000087 -0.000009 0.000041 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) = -0.565210916491E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005419 -0.000062456 -0.000217809 2 6 -0.000859426 -0.000029494 0.000035814 3 1 -0.000099987 -0.000042594 0.000128752 4 1 0.000567301 -0.000235094 -0.000436806 5 6 -0.000709348 -0.001209847 -0.001732210 6 1 0.001593072 0.000527253 0.002711986 7 1 -0.002600698 0.001347672 0.000333122 8 6 0.000870273 -0.000847462 0.000378118 9 1 -0.000017944 -0.000136708 -0.000064118 10 1 0.000005082 0.000008234 0.000274260 11 6 -0.001101718 -0.000070191 0.000163122 12 6 -0.000485193 -0.001157134 0.000841693 13 6 0.000183489 -0.000338677 -0.000979126 14 1 0.000504404 0.000224085 0.000756992 15 1 0.000172079 0.000280851 -0.000206934 16 1 0.000071605 0.000124963 -0.000112607 17 6 -0.000089592 -0.000609706 -0.000304250 18 1 0.000091150 0.000522736 -0.000016852 19 6 0.000673091 0.000839545 -0.000669181 20 1 0.000141889 0.000009529 -0.000042757 21 8 -0.000571781 0.000594303 0.000966039 22 8 0.000692594 0.000233185 -0.001737997 23 1 -0.000035761 0.000027007 -0.000069251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711986 RMS 0.000772720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24266 NET REACTION COORDINATE UP TO THIS POINT = 13.93850 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935385 -0.721302 1.611664 2 6 0 0.867967 0.739321 1.560577 3 1 0 0.438331 -1.210511 2.446704 4 1 0 0.239661 1.232883 2.297275 5 6 0 2.265664 -0.758087 -0.501301 6 1 0 1.680635 -0.982013 -1.411394 7 1 0 3.254583 -1.228231 -0.659114 8 6 0 2.453281 0.767102 -0.368172 9 1 0 3.505360 0.980649 -0.065431 10 1 0 2.324725 1.243966 -1.362001 11 6 0 -2.439077 -0.005511 0.369394 12 6 0 -1.267954 -0.682282 -1.476391 13 6 0 -1.262458 0.663567 -1.476140 14 1 0 -1.927675 -0.007950 1.342868 15 1 0 -0.854329 1.439335 -2.086021 16 1 0 -3.535625 -0.001452 0.385763 17 6 0 1.550365 1.426984 0.632275 18 1 0 1.505530 2.512506 0.570617 19 6 0 1.584433 -1.413499 0.663660 20 1 0 1.638368 -2.501246 0.678871 21 8 0 -1.987088 1.160260 -0.381462 22 8 0 -1.995859 -1.173605 -0.383429 23 1 0 -0.871805 -1.460147 -2.090932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463071 0.000000 3 H 1.087970 2.184411 0.000000 4 H 2.184705 1.086782 2.456008 0.000000 5 C 2.497122 2.906395 3.497795 3.987566 0.000000 6 H 3.124459 3.529311 4.059612 4.553724 1.104839 7 H 3.285131 3.807129 4.192576 4.887441 1.106301 8 C 2.905014 2.496811 3.986791 3.495951 1.542441 9 H 3.509139 3.107730 4.529754 4.038663 2.179456 10 H 3.825602 3.304281 4.908072 4.211641 2.180025 11 C 3.666414 3.593081 3.747895 3.525051 4.843456 12 C 3.793720 3.975712 4.310581 4.492362 3.666470 13 C 4.035209 3.710270 4.668357 4.101115 3.926711 14 H 2.962809 2.901969 2.874472 2.673557 4.641956 15 H 4.641585 4.093165 5.407241 4.522469 4.132113 16 H 4.691583 4.617418 4.636985 4.407975 5.917290 17 C 2.439782 1.341750 3.388975 2.127874 2.563432 18 H 3.444758 2.128542 4.303425 2.494235 3.524711 19 C 1.341310 2.439758 2.129319 3.388282 1.500258 20 H 2.128964 3.445606 2.496261 4.303410 2.196568 21 O 4.006704 3.478511 4.416077 3.484152 4.666938 22 O 3.574517 3.954737 3.733136 4.239683 4.283355 23 H 4.185815 4.604127 4.729579 5.267269 3.586575 6 7 8 9 10 6 H 0.000000 7 H 1.761778 0.000000 8 C 2.178232 2.169813 0.000000 9 H 2.998880 2.300978 1.115403 0.000000 10 H 2.317817 2.733212 1.109785 1.773225 0.000000 11 C 4.593124 5.913598 5.007604 6.041351 5.220415 12 C 2.964497 4.628104 4.144448 5.247920 4.078095 13 C 3.372525 4.964887 3.878792 4.982241 3.635626 14 H 4.642700 5.687954 4.766670 5.698991 5.192930 15 H 3.569887 5.102464 3.787240 4.827014 3.266307 16 H 5.603627 6.978802 6.084906 7.123451 6.240949 17 C 3.161775 3.409137 1.500532 2.123209 2.147153 18 H 4.021280 4.308658 2.196814 2.598165 2.452608 19 C 2.121622 2.138564 2.564097 3.154913 3.422493 20 H 2.584388 2.454164 3.527390 4.020353 4.320053 21 O 4.370616 5.766896 4.457760 5.504463 4.422691 22 O 3.822306 5.257959 4.854011 5.916531 5.046751 23 H 2.684275 4.373896 4.357147 5.405525 4.249867 11 12 13 14 15 11 C 0.000000 12 C 2.288333 0.000000 13 C 2.288688 1.345860 0.000000 14 H 1.099632 2.972907 2.973257 0.000000 15 H 3.260073 2.245884 1.067868 3.873498 0.000000 16 H 1.096677 3.012221 3.012676 1.871255 3.921088 17 C 4.246975 4.103461 3.597248 3.828934 3.629303 18 H 4.684104 4.699906 3.907627 4.328506 3.711921 19 C 4.272898 3.640138 4.122831 3.843409 4.652630 20 H 4.790619 4.049752 4.803635 4.401600 5.420918 21 O 1.458459 2.260748 1.403606 2.083641 2.065562 22 O 1.458639 1.402073 2.259888 2.084107 3.321049 23 H 3.259679 1.067553 2.245159 3.874883 2.899539 16 17 18 19 20 16 H 0.000000 17 C 5.288524 0.000000 18 H 5.636257 1.088195 0.000000 19 C 5.318467 2.840861 3.927900 0.000000 20 H 5.753701 3.929492 5.016680 1.089190 0.000000 21 O 2.082349 3.689495 3.864376 4.524630 5.260690 22 O 2.082421 4.513360 5.172750 3.737972 4.012321 23 H 3.918895 4.649547 5.340181 3.690942 3.880292 21 22 23 21 O 0.000000 22 O 2.333882 0.000000 23 H 3.321547 2.064260 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7176724 0.7606409 0.7440118 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.9651742918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000329 0.000091 0.000372 Rot= 1.000000 -0.000024 0.000048 0.000031 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) = -0.566065186428E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043707 0.000234874 0.000684359 2 6 0.000130754 -0.000185714 -0.000592334 3 1 0.000066902 0.000111160 -0.000250004 4 1 -0.000236121 0.000062640 0.000207528 5 6 0.000437915 0.001477138 0.001600112 6 1 -0.001965294 -0.000316040 -0.002379725 7 1 0.001434791 -0.000807315 -0.000330293 8 6 0.001459069 0.000474821 0.000763089 9 1 -0.001330835 -0.000164425 -0.000506041 10 1 0.000027960 -0.000663097 0.000927653 11 6 0.000260713 0.000003173 0.000458960 12 6 -0.000083861 0.000557995 -0.000781420 13 6 -0.000243921 0.000098142 0.000018345 14 1 -0.000280794 -0.000087379 -0.000370317 15 1 0.000010710 -0.000176944 0.000191728 16 1 -0.000000222 -0.000013922 0.000068682 17 6 0.000061313 0.000039000 -0.000326148 18 1 0.000051847 -0.000047932 -0.000002625 19 6 0.000505274 -0.000612278 0.000700308 20 1 -0.000120799 0.000480658 -0.000116313 21 8 0.000131607 -0.000153220 -0.000502297 22 8 -0.000425302 -0.000341602 0.000418590 23 1 0.000064587 0.000030267 0.000118164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379725 RMS 0.000644215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23631 NET REACTION COORDINATE UP TO THIS POINT = 14.17481 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940745 -0.720186 1.615338 2 6 0 0.864633 0.739560 1.556454 3 1 0 0.450145 -1.208161 2.453807 4 1 0 0.226211 1.232538 2.285516 5 6 0 2.258207 -0.756204 -0.505737 6 1 0 1.622124 -0.955840 -1.410739 7 1 0 3.237716 -1.244222 -0.703126 8 6 0 2.464171 0.764564 -0.358533 9 1 0 3.509445 0.965982 -0.038039 10 1 0 2.358781 1.244134 -1.351109 11 6 0 -2.439296 -0.006350 0.370425 12 6 0 -1.271860 -0.681725 -1.480032 13 6 0 -1.265423 0.663846 -1.477728 14 1 0 -1.928420 -0.010020 1.343531 15 1 0 -0.856341 1.439748 -2.086118 16 1 0 -3.536305 -0.001197 0.387140 17 6 0 1.549711 1.427290 0.630027 18 1 0 1.503193 2.513276 0.563690 19 6 0 1.592393 -1.412724 0.668583 20 1 0 1.652758 -2.498209 0.685952 21 8 0 -1.987946 1.159632 -0.382181 22 8 0 -1.997082 -1.174325 -0.384484 23 1 0 -0.876118 -1.460001 -2.093618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462915 0.000000 3 H 1.087123 2.184184 0.000000 4 H 2.184680 1.087263 2.456721 0.000000 5 C 2.497191 2.903789 3.497464 3.984369 0.000000 6 H 3.110780 3.500344 4.046222 4.516621 1.124048 7 H 3.305445 3.830486 4.211659 4.912788 1.112008 8 C 2.901978 2.495260 3.982109 3.495491 1.541695 9 H 3.489274 3.096563 4.505053 4.031077 2.179509 10 H 3.830037 3.307717 4.912639 4.215807 2.173964 11 C 3.672063 3.588731 3.759481 3.508182 4.836991 12 C 3.805051 3.975537 4.326375 4.481960 3.662809 13 C 4.043486 3.707982 4.680230 4.087834 3.921387 14 H 2.968218 2.899715 2.885451 2.659646 4.637287 15 H 4.647107 4.089051 5.415648 4.508441 4.125556 16 H 4.697807 4.613488 4.649695 4.391179 5.911315 17 C 2.439945 1.341854 3.388336 2.128432 2.561166 18 H 3.446388 2.130589 4.304712 2.497130 3.521821 19 C 1.341864 2.439319 2.129224 3.387969 1.501118 20 H 2.128870 3.444135 2.497160 4.302570 2.195739 21 O 4.012608 3.474474 4.426461 3.467623 4.659990 22 O 3.582786 3.952165 3.747794 4.226691 4.277500 23 H 4.195792 4.603401 4.743571 5.257538 3.583391 6 7 8 9 10 6 H 0.000000 7 H 1.787182 0.000000 8 C 2.185399 2.179986 0.000000 9 H 3.023191 2.324044 1.111703 0.000000 10 H 2.320798 2.717412 1.107385 1.767922 0.000000 11 C 4.535329 5.908749 5.016939 6.041506 5.248708 12 C 2.907762 4.610451 4.160221 5.258817 4.111825 13 C 3.311465 4.951666 3.895204 4.996334 3.672549 14 H 4.592052 5.692190 4.774081 5.694882 5.216711 15 H 3.512515 5.087009 3.803449 4.845531 3.303863 16 H 5.545548 6.972888 6.094927 7.124522 6.270917 17 C 3.138356 3.429816 1.500897 2.121243 2.147798 18 H 3.993404 4.328070 2.198174 2.604082 2.451368 19 C 2.129133 2.148737 2.560381 3.135705 3.424238 20 H 2.603066 2.452369 3.520657 3.996506 4.318937 21 O 4.308800 5.760995 4.469674 5.511555 4.454211 22 O 3.768234 5.244953 4.864436 5.918004 5.075120 23 H 2.638506 4.347834 4.372269 5.417006 4.281149 11 12 13 14 15 11 C 0.000000 12 C 2.289810 0.000000 13 C 2.289719 1.345589 0.000000 14 H 1.099064 2.975696 2.975426 0.000000 15 H 3.260606 2.245138 1.067478 3.874748 0.000000 16 H 1.097149 3.012833 3.012793 1.870844 3.921166 17 C 4.246751 4.106282 3.598674 3.830449 3.628592 18 H 4.682851 4.699548 3.905511 4.330259 3.706932 19 C 4.280339 3.654429 4.133511 3.849578 4.660609 20 H 4.801439 4.067491 4.816210 4.410026 5.430235 21 O 1.459331 2.260233 1.402878 2.085595 2.064558 22 O 1.459317 1.403148 2.260394 2.084791 3.321178 23 H 3.260082 1.067151 2.245352 3.876051 2.899825 16 17 18 19 20 16 H 0.000000 17 C 5.288396 0.000000 18 H 5.634739 1.089004 0.000000 19 C 5.326834 2.840597 3.928414 0.000000 20 H 5.766345 3.927249 5.015207 1.087300 0.000000 21 O 2.082497 3.689339 3.862004 4.532102 5.270240 22 O 2.083469 4.514130 5.171978 3.748348 4.027385 23 H 3.919039 4.651810 5.339413 3.704799 3.898602 21 22 23 21 O 0.000000 22 O 2.333976 0.000000 23 H 3.320791 2.063809 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7186417 0.7593685 0.7429844 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.9002595727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000395 0.000013 -0.000108 Rot= 1.000000 -0.000069 -0.000059 0.000063 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) = -0.566350470110E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639025 -0.000007102 -0.000011385 2 6 -0.000190248 0.000322406 -0.000488357 3 1 -0.000089121 -0.000035360 0.000050087 4 1 -0.000018894 0.000004835 0.000098875 5 6 -0.003148879 -0.001039097 -0.004131953 6 1 0.003712104 0.000772041 0.004616228 7 1 -0.002088222 0.001066895 0.000089228 8 6 0.000557316 -0.000789670 0.000493422 9 1 0.000373270 -0.000111420 0.000104850 10 1 -0.000123665 0.000243140 -0.000100799 11 6 0.000161764 -0.000107070 -0.000527151 12 6 -0.000304349 0.000062467 0.000069789 13 6 -0.000205444 -0.000010926 0.000028326 14 1 -0.000075232 -0.000011004 -0.000347942 15 1 0.000038079 0.000025609 -0.000031330 16 1 0.000222749 -0.000051157 0.000051935 17 6 0.000203926 0.000262561 -0.000142841 18 1 -0.000090596 -0.000598293 0.000026457 19 6 0.000845990 0.000359838 -0.000311364 20 1 0.000022376 -0.000350724 0.000111562 21 8 -0.000132399 -0.000222671 0.000228864 22 8 -0.000340410 0.000266600 0.000247306 23 1 0.000030861 -0.000051899 -0.000123806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616228 RMS 0.001036310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23846 NET REACTION COORDINATE UP TO THIS POINT = 14.41327 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948238 -0.719156 1.618957 2 6 0 0.862142 0.740623 1.553086 3 1 0 0.468455 -1.205441 2.465068 4 1 0 0.209926 1.231686 2.274258 5 6 0 2.244885 -0.753511 -0.512846 6 1 0 1.617121 -0.940900 -1.397792 7 1 0 3.216570 -1.247218 -0.734496 8 6 0 2.474268 0.762820 -0.349518 9 1 0 3.518866 0.940553 -0.000301 10 1 0 2.400509 1.256157 -1.339826 11 6 0 -2.439833 -0.006990 0.368504 12 6 0 -1.276111 -0.682081 -1.482203 13 6 0 -1.268766 0.663370 -1.479319 14 1 0 -1.932067 -0.011666 1.341124 15 1 0 -0.861813 1.438475 -2.089834 16 1 0 -3.536774 -0.001888 0.385667 17 6 0 1.550153 1.427862 0.628580 18 1 0 1.494320 2.510617 0.554503 19 6 0 1.597745 -1.413174 0.671590 20 1 0 1.668992 -2.499041 0.697566 21 8 0 -1.987798 1.159099 -0.382037 22 8 0 -1.997839 -1.174641 -0.384392 23 1 0 -0.884593 -1.459994 -2.099382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463798 0.000000 3 H 1.087459 2.184918 0.000000 4 H 2.186391 1.089320 2.458217 0.000000 5 C 2.495407 2.900429 3.496843 3.981207 0.000000 6 H 3.097960 3.479252 4.038701 4.492693 1.101060 7 H 3.311030 3.837691 4.217948 4.923157 1.112226 8 C 2.898260 2.493861 3.977339 3.497325 1.542255 9 H 3.461901 3.084017 4.470832 4.025849 2.180729 10 H 3.842571 3.316819 4.926410 4.226211 2.178734 11 C 3.681010 3.586809 3.780212 3.491051 4.825002 12 C 3.816582 3.976078 4.347225 4.470102 3.652693 13 C 4.052875 3.707049 4.697720 4.074169 3.909905 14 H 2.978907 2.901460 2.907035 2.646658 4.629737 15 H 4.656908 4.090218 5.432038 4.498521 4.116220 16 H 4.706465 4.611361 4.670579 4.373356 5.899139 17 C 2.439843 1.341778 3.387778 2.131420 2.558103 18 H 3.444227 2.128308 4.302527 2.498578 3.515268 19 C 1.342023 2.440694 2.129557 3.389671 1.502276 20 H 2.129892 3.446498 2.497749 4.305015 2.200824 21 O 4.018970 3.470155 4.441872 3.448356 4.646589 22 O 3.591691 3.949880 3.768684 4.211064 4.265508 23 H 4.211195 4.608072 4.767572 5.250890 3.579085 6 7 8 9 10 6 H 0.000000 7 H 1.758416 0.000000 8 C 2.176291 2.177032 0.000000 9 H 3.018191 2.327395 1.115673 0.000000 10 H 2.333263 2.701716 1.108843 1.773318 0.000000 11 C 4.522263 5.894884 5.025589 6.044828 5.286098 12 C 2.906012 4.589404 4.175651 5.274541 4.158674 13 C 3.302828 4.931870 3.911092 5.018540 3.719466 14 H 4.578414 5.687112 4.782665 5.693752 5.250341 15 H 3.505063 5.067849 3.822911 4.878978 3.352387 16 H 5.533995 6.957964 6.103925 7.128760 6.309622 17 C 3.117965 3.433799 1.500981 2.123392 2.151095 18 H 3.967305 4.330010 2.198260 2.621392 2.446084 19 C 2.122678 2.150631 2.558496 3.111619 3.437376 20 H 2.611709 2.452114 3.519175 3.967350 4.334467 21 O 4.293856 5.744565 4.479746 5.524204 4.492662 22 O 3.761589 5.226653 4.873881 5.920777 5.115379 23 H 2.649577 4.327554 4.391455 5.436839 4.329699 11 12 13 14 15 11 C 0.000000 12 C 2.288037 0.000000 13 C 2.288062 1.345474 0.000000 14 H 1.097195 2.975048 2.974986 0.000000 15 H 3.259285 2.244463 1.067299 3.875542 0.000000 16 H 1.097087 3.010348 3.010748 1.867640 3.918949 17 C 4.248108 4.110357 3.601942 3.834816 3.634208 18 H 4.674451 4.692204 3.896587 4.326755 3.700455 19 C 4.286169 3.665020 4.141899 3.856432 4.669774 20 H 4.816746 4.089789 4.834262 4.423666 5.447808 21 O 1.458565 2.259825 1.402420 2.084006 2.064573 22 O 1.457950 1.403103 2.260243 2.081884 3.320763 23 H 3.258904 1.067402 2.245160 3.877104 2.898575 16 17 18 19 20 16 H 0.000000 17 C 5.289614 0.000000 18 H 5.626108 1.086721 0.000000 19 C 5.332613 2.841761 3.926900 0.000000 20 H 5.782132 3.929307 5.014743 1.088512 0.000000 21 O 2.082448 3.689265 3.850824 4.536831 5.283904 22 O 2.082465 4.515239 5.163122 3.755026 4.046025 23 H 3.916070 4.659343 5.335549 3.720548 3.927255 21 22 23 21 O 0.000000 22 O 2.333763 0.000000 23 H 3.320540 2.064446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7198216 0.7583447 0.7420403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8776228481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000187 -0.000073 0.000214 Rot= 1.000000 -0.000038 0.000067 0.000019 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) = -0.567100412544E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733851 0.000153601 0.000259912 2 6 -0.001008538 -0.000195013 0.000044557 3 1 -0.000026303 0.000066543 -0.000089381 4 1 0.000849208 -0.000364828 -0.000584478 5 6 0.003708463 0.000099370 0.002952714 6 1 -0.003450974 -0.000516817 -0.003488077 7 1 -0.001129850 0.000760073 0.000917674 8 6 0.001949572 -0.000152027 0.001004508 9 1 -0.001356261 -0.000203044 -0.000607075 10 1 -0.000107765 -0.000441595 0.000780636 11 6 -0.000687270 -0.000025546 -0.000015422 12 6 -0.000220805 -0.000289941 -0.000304352 13 6 -0.000088241 0.000050892 -0.000376126 14 1 0.000430870 0.000066163 0.000533437 15 1 0.000135386 0.000147182 -0.000030191 16 1 0.000036267 0.000023506 -0.000065827 17 6 -0.000174518 -0.000446013 -0.000437872 18 1 0.000109796 0.000518264 -0.000015581 19 6 0.000549578 0.000361387 -0.000118578 20 1 -0.000034371 0.000467805 -0.000228789 21 8 -0.000153593 0.000198273 0.000148556 22 8 -0.000143410 -0.000270998 -0.000330116 23 1 0.000078907 -0.000007239 0.000049872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708463 RMS 0.000958596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23004 NET REACTION COORDINATE UP TO THIS POINT = 14.64330 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954657 -0.718517 1.621643 2 6 0 0.858900 0.740019 1.548514 3 1 0 0.486304 -1.203112 2.475374 4 1 0 0.207279 1.231099 2.263476 5 6 0 2.240319 -0.751788 -0.514862 6 1 0 1.556881 -0.915653 -1.395973 7 1 0 3.190118 -1.247596 -0.750765 8 6 0 2.485539 0.759961 -0.339988 9 1 0 3.522947 0.919566 0.035123 10 1 0 2.442881 1.261915 -1.327221 11 6 0 -2.440586 -0.007555 0.369008 12 6 0 -1.279768 -0.682264 -1.484847 13 6 0 -1.271650 0.663656 -1.481031 14 1 0 -1.926871 -0.012055 1.341868 15 1 0 -0.865448 1.440041 -2.091559 16 1 0 -3.537089 -0.002819 0.386935 17 6 0 1.547904 1.427265 0.624375 18 1 0 1.487876 2.510686 0.544191 19 6 0 1.602442 -1.410967 0.672614 20 1 0 1.684408 -2.495507 0.701818 21 8 0 -1.988812 1.158853 -0.382021 22 8 0 -1.999196 -1.175366 -0.384739 23 1 0 -0.892071 -1.460374 -2.104759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463504 0.000000 3 H 1.087677 2.184869 0.000000 4 H 2.184382 1.084868 2.459296 0.000000 5 C 2.493730 2.896779 3.495965 3.972940 0.000000 6 H 3.083430 3.449410 4.026921 4.452139 1.127073 7 H 3.302353 3.830389 4.209580 4.911915 1.097084 8 C 2.894390 2.492547 3.972009 3.491484 1.541460 9 H 3.434600 3.069159 4.436416 4.007027 2.177394 10 H 3.851327 3.324338 4.936018 4.229890 2.180816 11 C 3.688121 3.582835 3.799055 3.483456 4.821409 12 C 3.826781 3.974679 4.367338 4.463429 3.651947 13 C 4.061210 3.704486 4.714696 4.065779 3.907798 14 H 2.980028 2.892894 2.920080 2.636170 4.621701 15 H 4.664764 4.088220 5.447051 4.490071 4.115322 16 H 4.713015 4.607146 4.689347 4.366264 5.895137 17 C 2.439440 1.342039 3.387045 2.126596 2.554520 18 H 3.445719 2.130619 4.304057 2.496641 3.511624 19 C 1.341555 2.438606 2.130472 3.384943 1.500501 20 H 2.129861 3.444849 2.500248 4.302124 2.197704 21 O 4.025319 3.465812 4.457553 3.438996 4.642601 22 O 3.599934 3.946502 3.789291 4.203885 4.262609 23 H 4.224551 4.610210 4.789961 5.247293 3.583537 6 7 8 9 10 6 H 0.000000 7 H 1.787160 0.000000 8 C 2.187508 2.166900 0.000000 9 H 3.046552 2.329160 1.114629 0.000000 10 H 2.351919 2.681102 1.108335 1.771928 0.000000 11 C 4.463132 5.873366 5.035719 6.044399 5.323251 12 C 2.847622 4.564905 4.191450 5.286042 4.202712 13 C 3.240685 4.908517 3.927813 5.035114 3.765542 14 H 4.522034 5.664738 4.784768 5.681199 5.276530 15 H 3.449756 5.046656 3.841826 4.904252 3.400144 16 H 5.473624 6.935355 6.114107 7.128722 6.348065 17 C 3.093728 3.426771 1.501482 2.122680 2.153381 18 H 3.938121 4.324260 2.200486 2.632931 2.444105 19 C 2.127548 2.138554 2.553067 3.086442 3.442380 20 H 2.629244 2.436072 3.510733 3.935408 4.337107 21 O 4.231267 5.722612 4.492293 5.532699 4.532541 22 O 3.706175 5.202708 4.884705 5.921072 5.153704 23 H 2.607004 4.306140 4.410505 5.453036 4.374623 11 12 13 14 15 11 C 0.000000 12 C 2.288998 0.000000 13 C 2.289013 1.345949 0.000000 14 H 1.100172 2.976280 2.975677 0.000000 15 H 3.260519 2.245871 1.067951 3.876032 0.000000 16 H 1.096660 3.010102 3.010930 1.872107 3.919495 17 C 4.246408 4.110312 3.600794 3.828904 3.633281 18 H 4.669587 4.687407 3.889477 4.319839 3.692100 19 C 4.290433 3.673252 4.147607 3.854985 4.675402 20 H 4.828689 4.105568 4.845968 4.429281 5.458320 21 O 1.458990 2.260239 1.402628 2.084863 2.064833 22 O 1.458336 1.403911 2.261234 2.083193 3.322495 23 H 3.260078 1.067734 2.246023 3.879134 2.900567 16 17 18 19 20 16 H 0.000000 17 C 5.287597 0.000000 18 H 5.620740 1.088041 0.000000 19 C 5.336597 2.839166 3.925428 0.000000 20 H 5.794538 3.925910 5.012528 1.088024 0.000000 21 O 2.082772 3.686901 3.843525 4.540191 5.293543 22 O 2.082177 4.513748 5.158446 3.761023 4.061073 23 H 3.915243 4.662629 5.333892 3.733475 3.947989 21 22 23 21 O 0.000000 22 O 2.334244 0.000000 23 H 3.321298 2.065291 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7227201 0.7572792 0.7410674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8816205930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000255 0.000178 0.000254 Rot= 1.000000 -0.000056 -0.000015 0.000050 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) = -0.566447694910E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345141 0.000184890 0.000861475 2 6 0.000454616 -0.000120998 -0.001045436 3 1 -0.000132033 0.000045458 -0.000346242 4 1 -0.000817104 0.000415862 0.000851892 5 6 -0.009198811 0.002454057 -0.004006568 6 1 0.005031586 0.000701508 0.005003573 7 1 0.003733770 -0.002380010 -0.002241592 8 6 0.001437288 0.000172788 0.001048204 9 1 -0.000709007 0.000137575 -0.000451510 10 1 -0.000257458 -0.000614912 0.000656754 11 6 0.000576931 -0.000083230 0.000593492 12 6 -0.000523746 0.000111127 0.000028260 13 6 -0.000269281 -0.000385925 -0.000196655 14 1 -0.000440746 0.000034558 -0.000587559 15 1 0.000021571 -0.000149593 0.000128560 16 1 -0.000002052 0.000076785 0.000115417 17 6 0.000277210 0.000132439 -0.000692363 18 1 0.000046294 -0.000285124 0.000043508 19 6 0.000744806 -0.000787824 0.000839413 20 1 -0.000299293 0.000066824 -0.000090814 21 8 -0.000115984 -0.000079457 0.000035363 22 8 0.000072447 0.000213327 -0.000755191 23 1 0.000023856 0.000139876 0.000208019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009198811 RMS 0.001685680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23294 NET REACTION COORDINATE UP TO THIS POINT = 14.87624 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959092 -0.717099 1.625104 2 6 0 0.857171 0.740992 1.545468 3 1 0 0.496500 -1.200007 2.481993 4 1 0 0.195382 1.231577 2.254806 5 6 0 2.226312 -0.747497 -0.519341 6 1 0 1.548198 -0.895432 -1.380193 7 1 0 3.180828 -1.270232 -0.811162 8 6 0 2.493854 0.757951 -0.331363 9 1 0 3.524626 0.904652 0.061549 10 1 0 2.473968 1.260979 -1.316425 11 6 0 -2.439202 -0.008310 0.369882 12 6 0 -1.282150 -0.683134 -1.485949 13 6 0 -1.273600 0.662356 -1.482754 14 1 0 -1.924750 -0.013558 1.340955 15 1 0 -0.867379 1.438805 -2.092679 16 1 0 -3.536005 -0.001866 0.390563 17 6 0 1.548019 1.428236 0.622532 18 1 0 1.484630 2.510763 0.536298 19 6 0 1.608166 -1.411280 0.676748 20 1 0 1.695670 -2.493618 0.707217 21 8 0 -1.988600 1.158212 -0.381615 22 8 0 -2.000486 -1.175589 -0.388044 23 1 0 -0.896222 -1.460760 -2.106743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463817 0.000000 3 H 1.086945 2.185095 0.000000 4 H 2.185662 1.087106 2.460669 0.000000 5 C 2.491067 2.890257 3.493568 3.967027 0.000000 6 H 3.067680 3.422703 4.014388 4.423517 1.105798 7 H 3.343271 3.872739 4.249166 4.957025 1.126726 8 C 2.891199 2.490284 3.967114 3.492215 1.540548 9 H 3.414198 3.056815 4.411087 4.000141 2.180058 10 H 3.854898 3.327890 4.939110 4.236332 2.175006 11 C 3.691391 3.579041 3.807822 3.468615 4.806676 12 C 3.834445 3.974207 4.378963 4.454488 3.639749 13 C 4.067750 3.703579 4.724497 4.056017 3.894256 14 H 2.981988 2.889681 2.927811 2.623060 4.607676 15 H 4.669672 4.086212 5.454459 4.480293 4.101979 16 H 4.716094 4.602786 4.697948 4.349716 5.881172 17 C 2.440174 1.342157 3.386879 2.128995 2.549072 18 H 3.446851 2.131717 4.304875 2.500349 3.504387 19 C 1.342596 2.439456 2.130574 3.386875 1.501114 20 H 2.130982 3.445061 2.502252 4.303833 2.198855 21 O 4.028971 3.462100 4.465106 3.424307 4.627762 22 O 3.608612 3.946892 3.804294 4.195348 4.250449 23 H 4.233427 4.610937 4.802516 5.240552 3.574745 6 7 8 9 10 6 H 0.000000 7 H 1.769110 0.000000 8 C 2.174393 2.194462 0.000000 9 H 3.037300 2.368531 1.112831 0.000000 10 H 2.347600 2.676185 1.106246 1.769085 0.000000 11 C 4.443997 5.879800 5.041224 6.041177 5.347333 12 C 2.840268 4.551724 4.203331 5.293478 4.232816 13 C 3.224867 4.901822 3.940628 5.046440 3.798722 14 H 4.499302 5.681352 4.787059 5.672362 5.294793 15 H 3.433848 5.036779 3.855344 4.920947 3.434937 16 H 5.457394 6.940370 6.120269 7.126186 6.374038 17 C 3.067628 3.464573 1.501266 2.120334 2.155205 18 H 3.908855 4.357598 2.200846 2.639425 2.444040 19 C 2.121486 2.169571 2.550744 3.068360 3.444317 20 H 2.633102 2.451090 3.505488 3.912826 4.335651 21 O 4.209936 5.727551 4.500570 5.536818 4.560586 22 O 3.695403 5.199423 4.892942 5.920845 5.178754 23 H 2.612022 4.282192 4.423490 5.462651 4.403481 11 12 13 14 15 11 C 0.000000 12 C 2.288726 0.000000 13 C 2.289253 1.345521 0.000000 14 H 1.098942 2.975341 2.975599 0.000000 15 H 3.260211 2.245614 1.067660 3.875208 0.000000 16 H 1.097016 3.010861 3.011475 1.870702 3.919641 17 C 4.245637 4.112594 3.602824 3.828189 3.634093 18 H 4.665820 4.684606 3.886002 4.317817 3.686808 19 C 4.294611 3.682578 4.155478 3.856980 4.681991 20 H 4.836085 4.117674 4.855173 4.433933 5.465582 21 O 1.458960 2.260350 1.403427 2.084316 2.064851 22 O 1.459269 1.401397 2.259379 2.084584 3.320357 23 H 3.259458 1.067252 2.244860 3.878000 2.899743 16 17 18 19 20 16 H 0.000000 17 C 5.286426 0.000000 18 H 5.616165 1.087805 0.000000 19 C 5.341427 2.840670 3.926501 0.000000 20 H 5.803406 3.925545 5.011744 1.086296 0.000000 21 O 2.082427 3.686313 3.838657 4.545234 5.300497 22 O 2.083668 4.515868 5.156514 3.769841 4.074109 23 H 3.915783 4.665785 5.331708 3.744627 3.962710 21 22 23 21 O 0.000000 22 O 2.333841 0.000000 23 H 3.320899 2.062679 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7234848 0.7567300 0.7406649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8596616979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000208 -0.000161 -0.000135 Rot= 1.000000 -0.000051 -0.000037 0.000054 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) = -0.566575760996E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236178 -0.000189616 0.000039297 2 6 -0.000441013 0.000251880 -0.000466354 3 1 -0.000204940 -0.000036744 -0.000057767 4 1 0.000003619 -0.000004925 0.000137514 5 6 0.007103955 -0.003298492 -0.001778411 6 1 -0.002148837 -0.000352742 -0.001976143 7 1 -0.007082355 0.004680983 0.003812958 8 6 0.001649561 -0.001228659 0.001152203 9 1 0.000159267 -0.000166348 -0.000220647 10 1 -0.000353627 0.000294408 -0.000121842 11 6 0.000191633 0.000004098 -0.000200202 12 6 -0.000131008 0.000286025 -0.000962014 13 6 -0.000252371 0.000527361 0.000110796 14 1 -0.000090218 -0.000120844 -0.000215626 15 1 0.000051578 -0.000069298 0.000028213 16 1 0.000154467 -0.000087432 0.000037479 17 6 -0.000088086 0.000165067 -0.000339284 18 1 -0.000005362 -0.000270705 0.000138557 19 6 0.000966270 0.000773064 0.000032765 20 1 -0.000105359 -0.000492228 0.000077424 21 8 0.000043784 -0.000273853 -0.000187038 22 8 -0.000877977 -0.000279285 0.001021418 23 1 0.000220841 -0.000111718 -0.000063298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007103955 RMS 0.001585389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22320 NET REACTION COORDINATE UP TO THIS POINT = 15.09944 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966194 -0.716060 1.627625 2 6 0 0.852930 0.742054 1.541826 3 1 0 0.512421 -1.197164 2.490291 4 1 0 0.171897 1.230225 2.240880 5 6 0 2.220215 -0.747180 -0.527497 6 1 0 1.513508 -0.876826 -1.378969 7 1 0 3.147261 -1.256984 -0.813790 8 6 0 2.503339 0.755249 -0.322555 9 1 0 3.530754 0.879222 0.096299 10 1 0 2.513273 1.270289 -1.302803 11 6 0 -2.438854 -0.008843 0.369951 12 6 0 -1.285860 -0.682615 -1.489439 13 6 0 -1.275599 0.662967 -1.483344 14 1 0 -1.925631 -0.016016 1.339928 15 1 0 -0.869861 1.437848 -2.094439 16 1 0 -3.536499 -0.002159 0.394468 17 6 0 1.547496 1.427995 0.620634 18 1 0 1.477997 2.508540 0.527232 19 6 0 1.612699 -1.410618 0.678985 20 1 0 1.710031 -2.493504 0.718035 21 8 0 -1.989352 1.157628 -0.382437 22 8 0 -2.001435 -1.176283 -0.386656 23 1 0 -0.901053 -1.460642 -2.110617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465021 0.000000 3 H 1.086998 2.185429 0.000000 4 H 2.189752 1.091234 2.463814 0.000000 5 C 2.493609 2.892989 3.496583 3.971101 0.000000 6 H 3.060230 3.404142 4.009485 4.398055 1.114113 7 H 3.318155 3.848251 4.226454 4.936599 1.096028 8 C 2.886307 2.489969 3.960780 3.497488 1.542547 9 H 3.386273 3.046162 4.376404 4.000543 2.179866 10 H 3.863475 3.335819 4.947656 4.247509 2.181092 11 C 3.698142 3.573931 3.823346 3.442628 4.801820 12 C 3.845641 3.974000 4.397366 4.438389 3.636215 13 C 4.074981 3.699803 4.737813 4.035699 3.888813 14 H 2.989228 2.887185 2.943220 2.600857 4.605422 15 H 4.675915 4.083450 5.465688 4.463559 4.096123 16 H 4.722772 4.597539 4.713201 4.322061 5.877485 17 C 2.439039 1.342212 3.385034 2.134616 2.549929 18 H 3.445410 2.130864 4.303275 2.505309 3.501865 19 C 1.341752 2.440439 2.130025 3.389613 1.504933 20 H 2.130717 3.447041 2.501132 4.307096 2.204832 21 O 4.035629 3.457464 4.478446 3.399714 4.622747 22 O 3.616070 3.942900 3.820568 4.173560 4.245739 23 H 4.244463 4.611796 4.820341 5.227572 3.571780 6 7 8 9 10 6 H 0.000000 7 H 1.770055 0.000000 8 C 2.181615 2.169108 0.000000 9 H 3.054407 2.353446 1.116418 0.000000 10 H 2.369690 2.651072 1.107362 1.773609 0.000000 11 C 4.408319 5.844979 5.048631 6.041503 5.381249 12 C 2.808270 4.520946 4.217476 5.306003 4.275755 13 C 3.187627 4.867874 3.954279 5.063898 3.841482 14 H 4.467781 5.649135 4.793170 5.667469 5.323765 15 H 3.398538 5.003944 3.870917 4.947404 3.478557 16 H 5.423346 6.907033 6.129228 7.128239 6.410896 17 C 3.051518 3.438885 1.501941 2.123532 2.158056 18 H 3.885301 4.331738 2.201703 2.655973 2.440101 19 C 2.128368 2.146359 2.547018 3.043324 3.453372 20 H 2.655127 2.437437 3.502365 3.882895 4.346852 21 O 4.171583 5.692206 4.511072 5.547816 4.597108 22 O 3.664585 5.167013 4.901828 5.921441 5.216094 23 H 2.589644 4.255829 4.438156 5.475980 4.446141 11 12 13 14 15 11 C 0.000000 12 C 2.289257 0.000000 13 C 2.288928 1.345635 0.000000 14 H 1.097408 2.976404 2.975638 0.000000 15 H 3.260041 2.243980 1.067006 3.875984 0.000000 16 H 1.097939 3.012890 3.013343 1.867881 3.921637 17 C 4.244801 4.115215 3.603034 3.829513 3.635290 18 H 4.658720 4.678605 3.876963 4.314921 3.678584 19 C 4.298321 3.692384 4.161452 3.860252 4.687083 20 H 4.848500 4.138553 4.870663 4.443280 5.479178 21 O 1.459038 2.259834 1.402188 2.085195 2.064640 22 O 1.458323 1.404239 2.261062 2.081600 3.321245 23 H 3.259719 1.067363 2.245767 3.878526 2.898703 16 17 18 19 20 16 H 0.000000 17 C 5.286161 0.000000 18 H 5.609492 1.086799 0.000000 19 C 5.345928 2.839961 3.924407 0.000000 20 H 5.817007 3.926074 5.011057 1.087953 0.000000 21 O 2.083830 3.686265 3.830793 4.549426 5.312931 22 O 2.084500 4.515730 5.149715 3.775245 4.090281 23 H 3.917677 4.668977 5.326588 3.755441 3.985704 21 22 23 21 O 0.000000 22 O 2.333946 0.000000 23 H 3.320593 2.064883 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7250068 0.7557771 0.7398936 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8587299370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000358 0.000134 0.000448 Rot= 1.000000 -0.000032 0.000077 0.000012 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) = -0.567928960897E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543229 0.000936656 0.000702709 2 6 -0.001706305 0.000044165 0.000001321 3 1 -0.000168859 -0.000040097 -0.000020201 4 1 0.001805653 -0.000820140 -0.001122920 5 6 -0.006167500 0.003069320 0.002258427 6 1 0.000876254 -0.000092089 0.000868066 7 1 0.004304313 -0.002537026 -0.001701281 8 6 0.002304994 -0.000498181 0.001615600 9 1 -0.001364164 0.000016129 -0.000919196 10 1 -0.000453808 -0.000384569 0.000614774 11 6 -0.000670145 -0.000182981 -0.000285617 12 6 -0.000636996 -0.000325171 0.000430940 13 6 -0.000351323 -0.000484803 -0.000279729 14 1 0.000395704 0.000137369 0.000406967 15 1 0.000168448 0.000335819 -0.000117928 16 1 0.000518974 0.000015117 -0.000238381 17 6 -0.000154923 -0.000223768 -0.000476667 18 1 0.000058128 0.000171184 0.000065932 19 6 0.001061489 0.000076214 -0.001103827 20 1 -0.000191789 0.000427199 -0.000338120 21 8 -0.000200446 0.000081436 0.000435298 22 8 -0.000033355 0.000280148 -0.000825702 23 1 0.000062427 -0.000001931 0.000029533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167500 RMS 0.001262080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21938 NET REACTION COORDINATE UP TO THIS POINT = 15.31882 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972401 -0.714418 1.630862 2 6 0 0.852590 0.742018 1.537176 3 1 0 0.523651 -1.193333 2.498001 4 1 0 0.184408 1.230272 2.234471 5 6 0 2.211065 -0.742454 -0.525500 6 1 0 1.485941 -0.855628 -1.364517 7 1 0 3.134498 -1.270020 -0.850419 8 6 0 2.515871 0.752278 -0.312053 9 1 0 3.534913 0.863642 0.121782 10 1 0 2.546021 1.271143 -1.289619 11 6 0 -2.439405 -0.010422 0.369588 12 6 0 -1.291691 -0.683575 -1.492237 13 6 0 -1.280911 0.662219 -1.486038 14 1 0 -1.920053 -0.018377 1.338588 15 1 0 -0.875231 1.439630 -2.096281 16 1 0 -3.534398 -0.002974 0.393591 17 6 0 1.548389 1.428622 0.616786 18 1 0 1.475412 2.508616 0.518918 19 6 0 1.618121 -1.409105 0.680172 20 1 0 1.721294 -2.490047 0.719570 21 8 0 -1.990310 1.156868 -0.381112 22 8 0 -2.004826 -1.177134 -0.389986 23 1 0 -0.909402 -1.460905 -2.116339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464356 0.000000 3 H 1.087504 2.185628 0.000000 4 H 2.183368 1.082164 2.461381 0.000000 5 C 2.486960 2.881622 3.491735 3.951763 0.000000 6 H 3.042361 3.372451 3.994883 4.358633 1.114703 7 H 3.337680 3.867300 4.246683 4.946821 1.112037 8 C 2.882433 2.487219 3.956103 3.485539 1.540354 9 H 3.366610 3.035290 4.352615 3.977908 2.179700 10 H 3.866256 3.337431 4.950726 4.242416 2.179597 11 C 3.704975 3.573047 3.835248 3.449856 4.792070 12 C 3.857566 3.975878 4.413312 4.441851 3.634192 13 C 4.085048 3.701084 4.751010 4.038816 3.884539 14 H 2.989345 2.881872 2.948975 2.605857 4.589689 15 H 4.684577 4.083386 5.476933 4.463416 4.093174 16 H 4.727392 4.594396 4.723692 4.328887 5.865314 17 C 2.439823 1.342639 3.385810 2.125251 2.541167 18 H 3.446359 2.132047 4.304306 2.498795 3.493058 19 C 1.342890 2.438816 2.132821 3.381965 1.499883 20 H 2.131702 3.445196 2.505720 4.300897 2.200944 21 O 4.040719 3.454564 4.486952 3.402361 4.613007 22 O 3.627921 3.944860 3.838480 4.180445 4.240407 23 H 4.259101 4.615806 4.839150 5.231482 3.575509 6 7 8 9 10 6 H 0.000000 7 H 1.775882 0.000000 8 C 2.180320 2.182253 0.000000 9 H 3.059944 2.378660 1.113132 0.000000 10 H 2.377505 2.645130 1.107142 1.770881 0.000000 11 C 4.373767 5.843235 5.059754 6.043002 5.408313 12 C 2.785885 4.510764 4.236984 5.319309 4.311613 13 C 3.158180 4.861419 3.975161 5.081124 3.880048 14 H 4.428156 5.648614 4.795409 5.658200 5.340051 15 H 3.373251 4.997230 3.893006 4.970004 3.519099 16 H 5.387186 6.901242 6.137923 7.127417 6.436464 17 C 3.024443 3.457037 1.502067 2.123797 2.157417 18 H 3.855590 4.348073 2.204040 2.665559 2.438924 19 C 2.122395 2.159039 2.542054 3.025106 3.453230 20 H 2.658972 2.439359 3.494033 3.859247 4.343220 21 O 4.135402 5.689788 4.524835 5.555806 4.627823 22 O 3.638479 5.160743 4.915832 5.925823 5.245340 23 H 2.582493 4.241712 4.459386 5.492235 4.481908 11 12 13 14 15 11 C 0.000000 12 C 2.288401 0.000000 13 C 2.288647 1.345852 0.000000 14 H 1.099432 2.975046 2.974933 0.000000 15 H 3.260338 2.246399 1.068335 3.875018 0.000000 16 H 1.095282 3.008206 3.008935 1.870660 3.918130 17 C 4.246699 4.120122 3.607517 3.826864 3.637964 18 H 4.657644 4.678856 3.876384 4.311234 3.675258 19 C 4.303056 3.703074 4.169800 3.858278 4.694761 20 H 4.856176 4.151327 4.880034 4.444294 5.487561 21 O 1.458699 2.260509 1.403135 2.084107 2.065227 22 O 1.458433 1.402540 2.260222 2.082756 3.321879 23 H 3.259547 1.067656 2.245652 3.877992 2.900806 16 17 18 19 20 16 H 0.000000 17 C 5.285263 0.000000 18 H 5.605533 1.086872 0.000000 19 C 5.348625 2.839291 3.923634 0.000000 20 H 5.823582 3.923829 5.008728 1.086570 0.000000 21 O 2.080770 3.686738 3.827337 4.553165 5.318599 22 O 2.081402 4.519832 5.150040 3.784810 4.103514 23 H 3.913555 4.675476 5.328135 3.769818 4.002759 21 22 23 21 O 0.000000 22 O 2.334063 0.000000 23 H 3.321462 2.064164 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7284702 0.7541639 0.7382397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8382188971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000262 0.000001 0.000022 Rot= 1.000000 -0.000056 -0.000047 0.000064 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) = -0.568675041377E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668131 -0.000423859 0.000082417 2 6 0.001496874 -0.000380835 -0.001488747 3 1 0.000055687 0.000022424 -0.000369641 4 1 -0.001829519 0.000961023 0.001553456 5 6 0.000554109 -0.000356037 -0.003228014 6 1 0.000978919 0.000090666 0.000656073 7 1 -0.001918789 0.001380407 0.001194821 8 6 0.000766925 -0.000266995 0.000480356 9 1 -0.000108873 0.000013881 -0.000269584 10 1 -0.000301247 -0.000354528 0.000303174 11 6 0.000836870 -0.000023019 0.000419688 12 6 -0.000262011 0.000329660 -0.000523057 13 6 -0.000148122 0.000227423 -0.000102724 14 1 -0.000282091 -0.000017928 -0.000231895 15 1 -0.000108148 -0.000300904 0.000174502 16 1 -0.000716820 -0.000018821 0.000204306 17 6 0.000407583 -0.000211642 -0.000126373 18 1 0.000061920 -0.000036519 0.000035729 19 6 0.000149238 -0.000025150 0.001717022 20 1 -0.000222254 -0.000272431 -0.000078592 21 8 0.000191275 -0.000108556 -0.000380225 22 8 -0.000311675 -0.000272494 -0.000099863 23 1 0.000042016 0.000044234 0.000077172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228014 RMS 0.000747562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22041 NET REACTION COORDINATE UP TO THIS POINT = 15.53923 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983146 -0.713034 1.637582 2 6 0 0.852603 0.743383 1.534989 3 1 0 0.542914 -1.190727 2.508545 4 1 0 0.158486 1.230878 2.222407 5 6 0 2.204937 -0.740403 -0.529344 6 1 0 1.468870 -0.841915 -1.355209 7 1 0 3.116683 -1.266849 -0.865879 8 6 0 2.525017 0.749318 -0.304770 9 1 0 3.538945 0.848874 0.139196 10 1 0 2.569651 1.268527 -1.278975 11 6 0 -2.438900 -0.011908 0.369906 12 6 0 -1.300819 -0.682545 -1.499547 13 6 0 -1.287859 0.663070 -1.489582 14 1 0 -1.917379 -0.022849 1.335990 15 1 0 -0.883994 1.440323 -2.099848 16 1 0 -3.536468 -0.002828 0.402164 17 6 0 1.552261 1.428411 0.616728 18 1 0 1.477417 2.507989 0.513270 19 6 0 1.627152 -1.409550 0.688163 20 1 0 1.733870 -2.489337 0.728226 21 8 0 -1.992719 1.156186 -0.381373 22 8 0 -2.009711 -1.177710 -0.394903 23 1 0 -0.918443 -1.458904 -2.123879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465850 0.000000 3 H 1.086541 2.187349 0.000000 4 H 2.191090 1.091784 2.468568 0.000000 5 C 2.487788 2.879566 3.491974 3.955507 0.000000 6 H 3.034688 3.353535 3.988440 4.337385 1.110924 7 H 3.335567 3.864099 4.244622 4.952482 1.105297 8 C 2.878988 2.486306 3.950601 3.495567 1.540179 9 H 3.349153 3.029158 4.330125 3.989134 2.179982 10 H 3.866508 3.338027 4.949838 4.251447 2.175032 11 C 3.716043 3.572376 3.854167 3.423842 4.785873 12 C 3.880594 3.984834 4.440991 4.432122 3.637990 13 C 4.102472 3.706218 4.772139 4.024075 3.884767 14 H 2.996724 2.880887 2.965107 2.582011 4.581249 15 H 4.700164 4.088219 5.495068 4.451126 4.094331 16 H 4.738941 4.593916 4.742289 4.299768 5.863059 17 C 2.439635 1.342382 3.384913 2.135376 2.538350 18 H 3.447227 2.132637 4.305220 2.508334 3.488320 19 C 1.342115 2.439705 2.130081 3.388619 1.504632 20 H 2.132080 3.446444 2.504856 4.307483 2.205030 21 O 4.052892 3.455243 4.504338 3.378303 4.608607 22 O 3.647480 3.950686 3.866015 4.165655 4.239407 23 H 4.280297 4.623200 4.864856 5.223495 3.579705 6 7 8 9 10 6 H 0.000000 7 H 1.770677 0.000000 8 C 2.179654 2.174820 0.000000 9 H 3.062225 2.380077 1.111336 0.000000 10 H 2.381491 2.626409 1.104828 1.768290 0.000000 11 C 4.351506 5.828082 5.067063 6.043906 5.426224 12 C 2.778024 4.500808 4.256142 5.334233 4.340032 13 C 3.143659 4.849080 3.993650 5.097595 3.910411 14 H 4.402284 5.633609 4.798252 5.653644 5.351555 15 H 3.361409 4.985667 3.914224 4.992547 3.554014 16 H 5.370833 6.889855 6.148746 7.131341 6.459665 17 C 3.008300 3.451082 1.502192 2.123867 2.157390 18 H 3.835772 4.340351 2.204446 2.672544 2.437495 19 C 2.126648 2.157340 2.540234 3.009451 3.453988 20 H 2.669255 2.438815 3.490254 3.840429 4.341535 21 O 4.113802 5.675547 4.536667 5.564597 4.651186 22 O 3.624289 5.148755 4.928013 5.931263 5.266518 23 H 2.582788 4.231039 4.476920 5.505965 4.507721 11 12 13 14 15 11 C 0.000000 12 C 2.289069 0.000000 13 C 2.288709 1.345714 0.000000 14 H 1.097918 2.975839 2.975003 0.000000 15 H 3.259815 2.245144 1.067545 3.874757 0.000000 16 H 1.098080 3.012748 3.013033 1.869193 3.921526 17 C 4.250272 4.132170 3.617813 3.829086 3.649009 18 H 4.659182 4.685033 3.880966 4.313543 3.680294 19 C 4.311318 3.726611 4.187555 3.860870 4.711755 20 H 4.866011 4.175741 4.897672 4.447984 5.503948 21 O 1.458747 2.260524 1.402896 2.084499 2.064742 22 O 1.458845 1.402838 2.260058 2.082839 3.320869 23 H 3.259532 1.067115 2.245345 3.876960 2.899531 16 17 18 19 20 16 H 0.000000 17 C 5.290525 0.000000 18 H 5.608529 1.087104 0.000000 19 C 5.359443 2.839847 3.924299 0.000000 20 H 5.836567 3.923539 5.008517 1.085787 0.000000 21 O 2.083364 3.692857 3.830092 4.564030 5.329964 22 O 2.084863 4.528014 5.154534 3.801783 4.122643 23 H 3.918559 4.685285 5.332067 3.793424 4.028778 21 22 23 21 O 0.000000 22 O 2.333997 0.000000 23 H 3.321007 2.063805 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7282509 0.7510298 0.7356384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.6587204903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000189 0.000014 0.000209 Rot= 1.000000 -0.000007 -0.000001 0.000007 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) = -0.568981642111E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214037 0.000908511 0.000334839 2 6 -0.001574660 0.000177365 0.000820400 3 1 -0.000168386 0.000093634 0.000193895 4 1 0.001941313 -0.001001684 -0.001350456 5 6 -0.000711645 -0.000273198 0.001471676 6 1 -0.000170554 -0.000103475 -0.000261016 7 1 0.000581382 -0.000478048 0.000024872 8 6 -0.000146021 -0.000393726 0.000833421 9 1 0.000642098 -0.000028989 0.000080773 10 1 -0.000251724 0.000564562 -0.000606354 11 6 -0.000653639 -0.000192415 -0.000199636 12 6 -0.000210814 0.000269498 0.000100702 13 6 -0.000282304 0.000066220 -0.000121882 14 1 0.000216887 -0.000010564 0.000217264 15 1 0.000032151 0.000066468 -0.000055005 16 1 0.000605764 -0.000069052 -0.000165444 17 6 -0.000106623 0.000308328 0.000304743 18 1 -0.000053065 -0.000203539 0.000031711 19 6 0.000465043 0.000938167 -0.001444770 20 1 0.000092700 -0.000353544 0.000015239 21 8 0.000040026 -0.000164817 -0.000072517 22 8 -0.000490850 0.000022857 0.000053145 23 1 -0.000011117 -0.000142559 -0.000205598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941313 RMS 0.000557370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22346 NET REACTION COORDINATE UP TO THIS POINT = 15.76269 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989615 -0.709187 1.641951 2 6 0 0.857206 0.745249 1.534725 3 1 0 0.553017 -1.182796 2.517970 4 1 0 0.175810 1.232113 2.221030 5 6 0 2.199274 -0.739430 -0.528493 6 1 0 1.447879 -0.826084 -1.343871 7 1 0 3.100067 -1.274141 -0.883172 8 6 0 2.536533 0.745846 -0.295696 9 1 0 3.549335 0.826914 0.163607 10 1 0 2.599316 1.273152 -1.267999 11 6 0 -2.438921 -0.015779 0.369830 12 6 0 -1.309504 -0.681871 -1.506115 13 6 0 -1.298145 0.663673 -1.495149 14 1 0 -1.911601 -0.028526 1.333275 15 1 0 -0.896623 1.442333 -2.105694 16 1 0 -3.534605 -0.007164 0.405852 17 6 0 1.558964 1.430391 0.617972 18 1 0 1.480153 2.508182 0.508825 19 6 0 1.630388 -1.406305 0.689048 20 1 0 1.744395 -2.487112 0.734834 21 8 0 -1.996172 1.154030 -0.381972 22 8 0 -2.013668 -1.179717 -0.398642 23 1 0 -0.932736 -1.457224 -2.136839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464381 0.000000 3 H 1.087352 2.185557 0.000000 4 H 2.183176 1.082752 2.462163 0.000000 5 C 2.484958 2.874419 3.491085 3.942241 0.000000 6 H 3.023045 3.332311 3.980181 4.308464 1.112180 7 H 3.339075 3.867116 4.250127 4.946581 1.105957 8 C 2.874813 2.484065 3.945974 3.484735 1.540773 9 H 3.331257 3.022282 4.308118 3.972134 2.180619 10 H 3.871513 3.341989 4.955057 4.248340 2.181144 11 C 3.722092 3.577793 3.863695 3.438168 4.779489 12 C 3.898334 3.997250 4.462418 4.445346 3.642881 13 C 4.118250 3.719184 4.789716 4.038026 3.890381 14 H 2.995937 2.881945 2.968196 2.595112 4.568464 15 H 4.715058 4.100548 5.510992 4.462605 4.102710 16 H 4.742293 4.596573 4.748875 4.312523 5.855475 17 C 2.439361 1.342505 3.383884 2.126552 2.536238 18 H 3.446166 2.132713 4.303437 2.502261 3.484271 19 C 1.343349 2.437655 2.134395 3.379944 1.500253 20 H 2.133910 3.446025 2.510019 4.301381 2.203929 21 O 4.059897 3.461589 4.513180 3.391051 4.605261 22 O 3.661301 3.960469 3.885165 4.180122 4.237876 23 H 4.305142 4.640599 4.893876 5.239507 3.593257 6 7 8 9 10 6 H 0.000000 7 H 1.772772 0.000000 8 C 2.180551 2.177854 0.000000 9 H 3.069366 2.389984 1.115034 0.000000 10 H 2.395486 2.624413 1.107866 1.775151 0.000000 11 C 4.324417 5.816689 5.077218 6.050775 5.452308 12 C 2.765914 4.492566 4.277322 5.354691 4.376949 13 C 3.127764 4.844987 4.018730 5.126030 3.951362 14 H 4.369133 5.619699 4.799906 5.649932 5.367436 15 H 3.350042 4.984709 3.943063 5.029415 3.598881 16 H 5.343904 6.876459 6.157752 7.136987 6.485829 17 C 2.992131 3.455854 1.503007 2.128898 2.159617 18 H 3.814558 4.343702 2.206585 2.688373 2.436171 19 C 2.121963 2.156223 2.534280 2.990939 3.456638 20 H 2.677303 2.434561 3.484465 3.816658 4.345321 21 O 4.087492 5.667351 4.551864 5.581874 4.681639 22 O 3.605665 5.137506 4.941934 5.940513 5.296411 23 H 2.587366 4.227138 4.503238 5.531573 4.548102 11 12 13 14 15 11 C 0.000000 12 C 2.288761 0.000000 13 C 2.289360 1.345636 0.000000 14 H 1.098388 2.975150 2.975811 0.000000 15 H 3.260827 2.245486 1.067846 3.875579 0.000000 16 H 1.096310 3.010303 3.010910 1.869415 3.920185 17 C 4.258647 4.147470 3.635410 3.832091 3.667207 18 H 4.663566 4.692398 3.890638 4.314928 3.690638 19 C 4.312162 3.739854 4.199027 3.854737 4.723463 20 H 4.872458 4.196075 4.915009 4.446244 5.521242 21 O 1.459345 2.259588 1.402445 2.085105 2.064786 22 O 1.458128 1.403636 2.261059 2.082113 3.322192 23 H 3.260329 1.068148 2.245773 3.878279 2.899950 16 17 18 19 20 16 H 0.000000 17 C 5.296792 0.000000 18 H 5.611182 1.086166 0.000000 19 C 5.358633 2.838485 3.921512 0.000000 20 H 5.841765 3.923630 5.007381 1.087767 0.000000 21 O 2.082262 3.703412 3.835634 4.566655 5.338259 22 O 2.082148 4.539809 5.160511 3.809666 4.137280 23 H 3.916335 4.704878 5.342847 3.815473 4.058843 21 22 23 21 O 0.000000 22 O 2.333872 0.000000 23 H 3.321009 2.065612 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7294353 0.7477566 0.7327511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.4851305912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000272 -0.000029 0.000254 Rot= 1.000000 -0.000029 -0.000032 0.000071 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) = -0.568941648219E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604307 -0.000944381 -0.000471240 2 6 0.001246629 0.000011502 -0.000652565 3 1 0.000198199 -0.000053041 -0.000370309 4 1 -0.001590082 0.000944149 0.001325032 5 6 -0.000120163 0.001235456 -0.001023012 6 1 0.000295879 0.000005351 -0.000305022 7 1 0.000321036 -0.000074213 0.000093304 8 6 0.001016338 0.000303569 0.000172061 9 1 -0.001146339 0.000195381 -0.000718505 10 1 -0.000187516 -0.000597115 0.000810664 11 6 0.000203154 0.000079801 -0.000144889 12 6 -0.000453797 -0.000424653 -0.000284571 13 6 -0.000070985 -0.000059106 0.000068278 14 1 0.000065010 0.000095140 0.000098002 15 1 -0.000067205 -0.000043567 -0.000012059 16 1 -0.000249561 0.000030511 0.000049815 17 6 0.000702412 -0.000561564 -0.000684887 18 1 0.000181047 0.000107467 0.000089784 19 6 -0.000500947 -0.000903791 0.002281145 20 1 -0.000311805 0.000478055 -0.000097539 21 8 -0.000135910 0.000015726 0.000217583 22 8 0.000129490 -0.000021810 -0.000698704 23 1 -0.000129194 0.000181132 0.000257633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281145 RMS 0.000602407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22665 NET REACTION COORDINATE UP TO THIS POINT = 15.98934 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998256 -0.707428 1.649110 2 6 0 0.864350 0.747602 1.538105 3 1 0 0.563518 -1.179872 2.526092 4 1 0 0.174072 1.236969 2.221610 5 6 0 2.202632 -0.740034 -0.524718 6 1 0 1.447107 -0.827683 -1.336771 7 1 0 3.102909 -1.274156 -0.883227 8 6 0 2.540503 0.744064 -0.296430 9 1 0 3.550259 0.831761 0.153139 10 1 0 2.596832 1.264131 -1.268667 11 6 0 -2.441618 -0.018589 0.367127 12 6 0 -1.321107 -0.679918 -1.515686 13 6 0 -1.308640 0.665934 -1.498880 14 1 0 -1.910746 -0.035508 1.328387 15 1 0 -0.911893 1.447310 -2.110042 16 1 0 -3.537077 -0.009269 0.406689 17 6 0 1.566750 1.429661 0.619684 18 1 0 1.493168 2.508561 0.512247 19 6 0 1.638600 -1.407329 0.698807 20 1 0 1.748558 -2.485852 0.743162 21 8 0 -2.001335 1.153506 -0.380465 22 8 0 -2.019113 -1.180487 -0.406732 23 1 0 -0.944379 -1.452582 -2.148052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465389 0.000000 3 H 1.086875 2.186726 0.000000 4 H 2.188085 1.087723 2.466880 0.000000 5 C 2.485380 2.873900 3.491073 3.945367 0.000000 6 H 3.021823 3.329572 3.978251 4.306447 1.112623 7 H 3.341179 3.868010 4.252158 4.952156 1.106487 8 C 2.875844 2.484959 3.946723 3.490483 1.539097 9 H 3.334629 3.023131 4.312562 3.980126 2.178561 10 H 3.867287 3.338603 4.950526 4.248828 2.173829 11 C 3.735066 3.589939 3.878215 3.443453 4.783820 12 C 3.923791 4.017422 4.487508 4.458407 3.660924 13 C 4.137358 3.735215 4.807533 4.045560 3.905735 14 H 3.002770 2.891089 2.977590 2.600674 4.566206 15 H 4.735270 4.117476 5.529254 4.470656 4.122862 16 H 4.753976 4.607116 4.762044 4.315052 5.860529 17 C 2.439272 1.342411 3.383862 2.131396 2.534084 18 H 3.446734 2.132786 4.303993 2.505770 3.483103 19 C 1.342750 2.438773 2.132254 3.384684 1.503472 20 H 2.132249 3.445139 2.507736 4.303976 2.204900 21 O 4.071830 3.472438 4.524511 3.392662 4.612987 22 O 3.681683 3.976717 3.907869 4.190744 4.246299 23 H 4.329841 4.658333 4.918917 5.251529 3.612009 6 7 8 9 10 6 H 0.000000 7 H 1.773900 0.000000 8 C 2.179039 2.175739 0.000000 9 H 3.065426 2.389364 1.108788 0.000000 10 H 2.387926 2.616787 1.104032 1.765644 0.000000 11 C 4.322047 5.820792 5.083648 6.055698 5.450429 12 C 2.777923 4.508331 4.292592 5.366596 4.380706 13 C 3.138680 4.858471 4.033347 5.134741 3.957720 14 H 4.359563 5.618027 4.802226 5.652958 5.362090 15 H 3.367258 5.003008 3.962673 5.041001 3.612840 16 H 5.343366 6.881370 6.164322 7.141565 6.484844 17 C 2.989588 3.453860 1.502499 2.123548 2.157392 18 H 3.814645 4.341378 2.205520 2.678104 2.436870 19 C 2.125144 2.159807 2.536221 2.994280 3.453383 20 H 2.677036 2.438774 3.484291 3.821100 4.339285 21 O 4.090402 5.674471 4.561030 5.586452 4.684472 22 O 3.606124 5.144992 4.950370 5.948151 5.293962 23 H 2.601515 4.244074 4.516432 5.542154 4.549067 11 12 13 14 15 11 C 0.000000 12 C 2.288643 0.000000 13 C 2.287836 1.346015 0.000000 14 H 1.098241 2.975179 2.974557 0.000000 15 H 3.259645 2.246289 1.068398 3.875468 0.000000 16 H 1.096213 3.009289 3.008825 1.869538 3.917544 17 C 4.269453 4.165315 3.652322 3.839525 3.687192 18 H 4.678685 4.711588 3.910247 4.327240 3.713081 19 C 4.322823 3.767356 4.220719 3.856957 4.748011 20 H 4.877127 4.217420 4.930210 4.442654 5.539723 21 O 1.458270 2.261168 1.402998 2.083780 2.065100 22 O 1.458553 1.402697 2.259830 2.081672 3.321524 23 H 3.259477 1.067155 2.245489 3.876544 2.900323 16 17 18 19 20 16 H 0.000000 17 C 5.307065 0.000000 18 H 5.626187 1.086731 0.000000 19 C 5.369129 2.839002 3.923028 0.000000 20 H 5.846761 3.921675 5.006267 1.085021 0.000000 21 O 2.080905 3.715884 3.852877 4.579502 5.345013 22 O 2.082695 4.552452 5.175879 3.827864 4.149889 23 H 3.915602 4.719476 5.358123 3.844273 4.083954 21 22 23 21 O 0.000000 22 O 2.334209 0.000000 23 H 3.321628 2.064289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7270204 0.7430842 0.7286833 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.1647579623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000025 0.000047 -0.000029 Rot= 1.000000 0.000038 -0.000049 -0.000003 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) = -0.569370756567E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229709 0.000106768 -0.000042157 2 6 -0.000217379 0.000039825 0.000299999 3 1 0.000026653 0.000041381 -0.000044390 4 1 0.000398333 -0.000185212 -0.000119463 5 6 -0.000530940 -0.000836911 0.000147960 6 1 0.000395592 -0.000139171 0.000030204 7 1 -0.000036842 -0.000192603 0.000288616 8 6 -0.001108479 -0.000040461 0.000525854 9 1 0.001732275 0.000036958 0.000616704 10 1 -0.000224077 0.000792385 -0.001020087 11 6 0.000063213 -0.000256985 0.000249013 12 6 -0.000172819 0.000745368 0.000059365 13 6 -0.000078813 0.000203514 -0.000335469 14 1 0.000058110 0.000036352 0.000255508 15 1 -0.000084846 -0.000276860 0.000175175 16 1 -0.000330900 -0.000089617 0.000098897 17 6 0.000028453 0.000290639 0.000072216 18 1 -0.000051949 -0.000101989 -0.000014394 19 6 -0.000207376 0.001009203 -0.000379515 20 1 0.000166179 -0.000678835 0.000049009 21 8 0.000300998 -0.000119280 -0.000549307 22 8 -0.000306755 -0.000249766 -0.000185800 23 1 -0.000048338 -0.000134701 -0.000177937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732275 RMS 0.000416508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22071 NET REACTION COORDINATE UP TO THIS POINT = 16.21005 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999334 -0.704254 1.653326 2 6 0 0.874597 0.750778 1.544720 3 1 0 0.561508 -1.175387 2.529930 4 1 0 0.196658 1.242965 2.234043 5 6 0 2.210257 -0.746208 -0.516796 6 1 0 1.467988 -0.850574 -1.333067 7 1 0 3.116608 -1.276213 -0.858254 8 6 0 2.538691 0.743125 -0.302471 9 1 0 3.558797 0.837502 0.133292 10 1 0 2.576230 1.259020 -1.280687 11 6 0 -2.441254 -0.024252 0.367507 12 6 0 -1.327831 -0.674924 -1.524021 13 6 0 -1.319426 0.670374 -1.503975 14 1 0 -1.907322 -0.044182 1.325888 15 1 0 -0.930147 1.455216 -2.114894 16 1 0 -3.538614 -0.017526 0.414883 17 6 0 1.575438 1.431158 0.623724 18 1 0 1.509735 2.511059 0.520776 19 6 0 1.637123 -1.406106 0.701994 20 1 0 1.744793 -2.487970 0.750307 21 8 0 -2.007611 1.151610 -0.380304 22 8 0 -2.020148 -1.182002 -0.412955 23 1 0 -0.953657 -1.444146 -2.163431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464402 0.000000 3 H 1.087240 2.186041 0.000000 4 H 2.184761 1.084903 2.463552 0.000000 5 C 2.485463 2.876596 3.490717 3.946961 0.000000 6 H 3.026481 3.346356 3.981199 4.327060 1.108221 7 H 3.334370 3.861294 4.244819 4.943143 1.104070 8 C 2.879179 2.486239 3.951257 3.488390 1.540103 9 H 3.352367 3.033906 4.333513 3.985164 2.179292 10 H 3.866455 3.337183 4.950378 4.244520 2.176788 11 C 3.735421 3.602966 3.875276 3.471076 4.789548 12 C 3.938539 4.037386 4.500509 4.486135 3.679355 13 C 4.151481 3.756960 4.818416 4.074205 3.929362 14 H 2.998593 2.901538 2.970600 2.628350 4.565390 15 H 4.752440 4.140786 5.542517 4.497554 4.154795 16 H 4.753767 4.619876 4.756581 4.341708 5.869286 17 C 2.439664 1.342509 3.384634 2.128280 2.538642 18 H 3.446943 2.133178 4.304151 2.503501 3.489567 19 C 1.343282 2.437988 2.133431 3.382261 1.499799 20 H 2.133729 3.446422 2.508006 4.303262 2.203620 21 O 4.076960 3.489056 4.526009 3.420813 4.627176 22 O 3.689856 3.993455 3.914788 4.219158 4.254060 23 H 4.350776 4.680875 4.939190 5.280300 3.634402 6 7 8 9 10 6 H 0.000000 7 H 1.767644 0.000000 8 C 2.179084 2.172696 0.000000 9 H 3.061256 2.376233 1.113289 0.000000 10 H 2.383554 2.626378 1.106555 1.772696 0.000000 11 C 4.342456 5.827497 5.083069 6.066143 5.434931 12 C 2.807831 4.534074 4.295700 5.377104 4.363604 13 C 3.179963 4.887182 4.041531 5.148362 3.946200 14 H 4.371844 5.615002 4.799837 5.663754 5.347411 15 H 3.417451 5.041435 3.978038 5.058313 3.609581 16 H 5.367993 6.891817 6.166589 7.154272 6.472700 17 C 3.007803 3.449829 1.503025 2.127596 2.158240 18 H 3.839147 4.339032 2.205012 2.673873 2.439321 19 C 2.116292 2.154094 2.537907 3.008327 3.451933 20 H 2.664232 2.436740 3.489784 3.837979 4.342368 21 O 4.122655 5.690377 4.565281 5.598870 4.672668 22 O 3.622643 5.156882 4.949883 5.958307 5.276196 23 H 2.627964 4.277703 4.521485 5.553656 4.532819 11 12 13 14 15 11 C 0.000000 12 C 2.289315 0.000000 13 C 2.289858 1.345473 0.000000 14 H 1.097257 2.975840 2.977303 0.000000 15 H 3.261071 2.246059 1.068053 3.878407 0.000000 16 H 1.098403 3.013152 3.013307 1.868623 3.920821 17 C 4.279916 4.180594 3.672347 3.846983 3.711949 18 H 4.696978 4.731117 3.935974 4.342089 3.743606 19 C 4.319092 3.778984 4.233113 3.848009 4.765805 20 H 4.872312 4.230924 4.944326 4.431855 5.559981 21 O 1.459424 2.259739 1.402792 2.085921 2.064439 22 O 1.458368 1.403887 2.261113 2.081091 3.322592 23 H 3.261088 1.067967 2.244964 3.878753 2.899864 16 17 18 19 20 16 H 0.000000 17 C 5.319382 0.000000 18 H 5.647192 1.086785 0.000000 19 C 5.366455 2.839014 3.923424 0.000000 20 H 5.842087 3.924827 5.009813 1.088281 0.000000 21 O 2.084027 3.731550 3.877083 4.582289 5.348398 22 O 2.084960 4.564160 5.193326 3.830009 4.151326 23 H 3.919815 4.736236 5.377446 3.863192 4.106223 21 22 23 21 O 0.000000 22 O 2.333875 0.000000 23 H 3.320891 2.066468 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7227192 0.7396114 0.7257842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.8406993054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000345 -0.000158 0.000173 Rot= 1.000000 0.000072 -0.000062 0.000017 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) = -0.569703669321E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569478 -0.000763189 -0.000574106 2 6 0.000642039 0.000267542 -0.000398598 3 1 0.000079275 0.000032801 -0.000295165 4 1 -0.000710914 0.000479216 0.000768475 5 6 0.000208186 0.001013448 0.000176424 6 1 -0.001090887 0.000099400 -0.001919032 7 1 0.001229335 -0.000917724 -0.000229843 8 6 0.000251439 0.000428363 0.000810489 9 1 -0.000392211 0.000211533 -0.000308058 10 1 -0.000142570 0.000075166 0.000204511 11 6 -0.000750523 0.000025065 -0.000559062 12 6 -0.000396335 -0.000424153 -0.000073724 13 6 -0.000398537 0.000274444 0.000184835 14 1 0.000452634 0.000236177 0.000466558 15 1 0.000063178 -0.000178997 0.000083782 16 1 0.000743065 -0.000034209 -0.000221257 17 6 0.000711356 -0.000322299 -0.000483545 18 1 -0.000136730 -0.000147784 -0.000022775 19 6 -0.000501013 -0.001000500 0.002765067 20 1 -0.000251345 0.000670709 -0.000120052 21 8 -0.000123819 -0.000211151 0.000255440 22 8 0.000102246 0.000127496 -0.000782634 23 1 -0.000157345 0.000058644 0.000272270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765067 RMS 0.000622546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24233 NET REACTION COORDINATE UP TO THIS POINT = 16.45238 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998827 -0.702947 1.655929 2 6 0 0.883542 0.753860 1.552285 3 1 0 0.547834 -1.172670 2.526304 4 1 0 0.216623 1.249607 2.251932 5 6 0 2.218508 -0.751305 -0.513825 6 1 0 1.483593 -0.869095 -1.343907 7 1 0 3.136532 -1.280762 -0.837672 8 6 0 2.531222 0.744767 -0.311400 9 1 0 3.558971 0.860196 0.093555 10 1 0 2.533993 1.254386 -1.294131 11 6 0 -2.443518 -0.026771 0.364687 12 6 0 -1.331460 -0.673034 -1.528489 13 6 0 -1.324315 0.672729 -1.504687 14 1 0 -1.904275 -0.046851 1.323640 15 1 0 -0.936108 1.458988 -2.114241 16 1 0 -3.537147 -0.022739 0.407380 17 6 0 1.582253 1.431494 0.628217 18 1 0 1.522046 2.512271 0.531977 19 6 0 1.638093 -1.408310 0.709925 20 1 0 1.731616 -2.488201 0.754162 21 8 0 -2.010672 1.151342 -0.378771 22 8 0 -2.021480 -1.182709 -0.419190 23 1 0 -0.955485 -1.439340 -2.168391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465032 0.000000 3 H 1.087008 2.184704 0.000000 4 H 2.186213 1.086302 2.460163 0.000000 5 C 2.489536 2.883828 3.494436 3.957348 0.000000 6 H 3.043291 3.373719 3.993287 4.361671 1.114904 7 H 3.334921 3.863619 4.246102 4.947150 1.108138 8 C 2.883486 2.487620 3.957646 3.490402 1.541752 9 H 3.382124 3.049118 4.372386 3.997690 2.182357 10 H 3.858852 3.328152 4.942788 4.236129 2.175133 11 C 3.738216 3.617887 3.864435 3.502454 4.799086 12 C 3.946093 4.053818 4.496969 4.514941 3.692959 13 C 4.156797 3.771776 4.812414 4.101154 3.944778 14 H 2.994809 2.909527 2.954100 2.653439 4.568356 15 H 4.757322 4.153522 5.537361 4.520630 4.171131 16 H 4.753590 4.632106 4.743337 4.371730 5.874265 17 C 2.439757 1.342120 3.384439 2.129432 2.544344 18 H 3.445962 2.130897 4.301769 2.501339 3.497097 19 C 1.342059 2.440061 2.131531 3.385688 1.505357 20 H 2.130093 3.444879 2.504486 4.302293 2.204919 21 O 4.078661 3.501920 4.515135 3.448347 4.639425 22 O 3.695747 4.009510 3.908633 4.249724 4.262929 23 H 4.357411 4.694208 4.936724 5.305048 3.644889 6 7 8 9 10 6 H 0.000000 7 H 1.777062 0.000000 8 C 2.183610 2.178562 0.000000 9 H 3.060055 2.372623 1.110666 0.000000 10 H 2.369597 2.645446 1.107014 1.769643 0.000000 11 C 4.364746 5.844238 5.079410 6.073722 5.400801 12 C 2.827903 4.561745 4.290895 5.375699 4.325690 13 C 3.207401 4.915302 4.036619 5.141595 3.907582 14 H 4.389709 5.621703 4.793084 5.672998 5.314524 15 H 3.445046 5.071712 3.972748 5.043674 3.571560 16 H 5.384344 6.904402 6.158800 7.157719 6.433111 17 C 3.031784 3.452672 1.501670 2.125948 2.152347 18 H 3.867048 4.343916 2.203132 2.659066 2.437413 19 C 2.129049 2.157926 2.544902 3.035754 3.450916 20 H 2.661750 2.442466 3.496696 3.871356 4.341230 21 O 4.150126 5.711342 4.560553 5.597211 4.637076 22 O 3.638543 5.175889 4.945087 5.964713 5.239970 23 H 2.637054 4.305875 4.513964 5.548385 4.494101 11 12 13 14 15 11 C 0.000000 12 C 2.288765 0.000000 13 C 2.288334 1.345992 0.000000 14 H 1.100353 2.975712 2.975497 0.000000 15 H 3.259578 2.246092 1.067926 3.876070 0.000000 16 H 1.094469 3.005915 3.006043 1.872534 3.914012 17 C 4.289851 4.191676 3.684175 3.850325 3.723436 18 H 4.711732 4.747019 3.953946 4.349197 3.762232 19 C 4.322892 3.790696 4.243948 3.844294 4.777429 20 H 4.862312 4.229393 4.942934 4.416356 5.561007 21 O 1.458779 2.260869 1.402798 2.084512 2.064265 22 O 1.459032 1.402298 2.259865 2.083595 3.321113 23 H 3.259767 1.066798 2.244410 3.877307 2.898899 16 17 18 19 20 16 H 0.000000 17 C 5.326520 0.000000 18 H 5.660144 1.086723 0.000000 19 C 5.366046 2.841528 3.926332 0.000000 20 H 5.827403 3.924561 5.009791 1.084836 0.000000 21 O 2.080054 3.741874 3.893800 4.588089 5.341772 22 O 2.079903 4.573621 5.207127 3.836440 4.143283 23 H 3.912331 4.743714 5.389376 3.874573 4.106329 21 22 23 21 O 0.000000 22 O 2.334426 0.000000 23 H 3.320813 2.064439 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7173883 0.7374310 0.7238837 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.5902065975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000051 0.000065 -0.000310 Rot= 1.000000 0.000060 -0.000071 -0.000019 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) = -0.569935682855E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169212 0.000532813 0.000204652 2 6 0.000595769 -0.000425591 0.000197111 3 1 0.000242226 -0.000098569 0.000085483 4 1 -0.000359016 0.000116827 0.000181538 5 6 -0.000872231 -0.000431982 0.001110579 6 1 0.001175857 0.000108349 0.001294343 7 1 -0.000689055 0.000383705 0.000286797 8 6 -0.000661176 -0.000791461 -0.000830035 9 1 0.000520096 -0.000125671 0.000280737 10 1 0.000113658 0.000095832 -0.000061525 11 6 0.001502000 -0.000244809 0.000422731 12 6 -0.000089206 0.000864827 -0.000168503 13 6 -0.000141668 0.000115781 -0.000137881 14 1 -0.000553496 0.000016812 -0.000572713 15 1 0.000071993 -0.000140830 0.000032233 16 1 -0.001081024 0.000026643 0.000463941 17 6 0.000117909 -0.000212413 0.000052643 18 1 -0.000042982 0.000109418 -0.000146966 19 6 -0.000004976 0.001718521 -0.002291358 20 1 0.000404219 -0.000870468 -0.000016984 21 8 0.000105067 -0.000191639 -0.000298677 22 8 -0.000213102 -0.000228613 0.000124051 23 1 0.000028350 -0.000327482 -0.000212196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291358 RMS 0.000593208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23597 NET REACTION COORDINATE UP TO THIS POINT = 16.68835 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997319 -0.702558 1.656872 2 6 0 0.890620 0.754174 1.558771 3 1 0 0.548917 -1.176073 2.526644 4 1 0 0.227180 1.252317 2.263861 5 6 0 2.229776 -0.754363 -0.502031 6 1 0 1.517984 -0.890761 -1.343708 7 1 0 3.158359 -1.279724 -0.801160 8 6 0 2.526207 0.745443 -0.319177 9 1 0 3.561564 0.879662 0.065133 10 1 0 2.504208 1.246753 -1.308097 11 6 0 -2.440659 -0.028528 0.366108 12 6 0 -1.335901 -0.670594 -1.533630 13 6 0 -1.330078 0.674764 -1.507923 14 1 0 -1.902590 -0.047865 1.321484 15 1 0 -0.944795 1.461226 -2.118660 16 1 0 -3.539302 -0.025140 0.421455 17 6 0 1.586392 1.430374 0.631118 18 1 0 1.530672 2.512394 0.538346 19 6 0 1.633250 -1.406109 0.706625 20 1 0 1.727589 -2.490609 0.751092 21 8 0 -2.013577 1.150533 -0.379725 22 8 0 -2.023135 -1.182732 -0.421875 23 1 0 -0.964125 -1.438414 -2.176756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463925 0.000000 3 H 1.087099 2.186182 0.000000 4 H 2.187027 1.088784 2.463666 0.000000 5 C 2.486462 2.883735 3.489412 3.960721 0.000000 6 H 3.051227 3.394669 4.000014 4.390160 1.110708 7 H 3.323422 3.853395 4.230155 4.939372 1.108039 8 C 2.887728 2.490363 3.962398 3.494929 1.539717 9 H 3.407698 3.062784 4.400128 4.011408 2.182973 10 H 3.855071 3.326445 4.939483 4.236009 2.174747 11 C 3.733642 3.623877 3.862944 3.515593 4.805566 12 C 3.952751 4.068206 4.504872 4.534506 3.712852 13 C 4.162898 3.787138 4.820161 4.121282 3.965701 14 H 2.991753 2.915749 2.955529 2.667296 4.571739 15 H 4.765334 4.170391 5.546654 4.541327 4.195262 16 H 4.750377 4.639507 4.740254 4.383234 5.887856 17 C 2.438970 1.342343 3.385696 2.131902 2.543825 18 H 3.445502 2.131261 4.303715 2.502856 3.498976 19 C 1.342520 2.438129 2.131001 3.386627 1.497152 20 H 2.133274 3.446952 2.503968 4.306877 2.199331 21 O 4.080094 3.514146 4.519563 3.466972 4.652917 22 O 3.697959 4.020514 3.912705 4.266914 4.275182 23 H 4.368689 4.711865 4.947735 5.327130 3.670644 6 7 8 9 10 6 H 0.000000 7 H 1.771011 0.000000 8 C 2.177921 2.175598 0.000000 9 H 3.048844 2.361352 1.112508 0.000000 10 H 2.354331 2.658569 1.108945 1.771587 0.000000 11 C 4.397473 5.854657 5.073303 6.077999 5.374105 12 C 2.868659 4.594119 4.289049 5.380010 4.298084 13 C 3.254119 4.946272 4.035969 5.142437 3.881862 14 H 4.417471 5.624616 4.789087 5.682932 5.292505 15 H 3.492517 5.107298 3.974712 5.041274 3.549455 16 H 5.425978 6.922964 6.158955 7.167143 6.413507 17 C 3.048325 3.444871 1.501813 2.127188 2.153290 18 H 3.888927 4.338641 2.201942 2.648447 2.441100 19 C 2.117247 2.148335 2.545352 3.058538 3.443160 20 H 2.644170 2.433687 3.500758 3.897785 4.337197 21 O 4.191428 5.729981 4.558224 5.599417 4.613189 22 O 3.670769 5.196263 4.942157 5.973233 5.213887 23 H 2.674838 4.348830 4.516884 5.557104 4.471467 11 12 13 14 15 11 C 0.000000 12 C 2.289485 0.000000 13 C 2.289104 1.345616 0.000000 14 H 1.096648 2.976677 2.975820 0.000000 15 H 3.260528 2.244968 1.067692 3.876767 0.000000 16 H 1.100042 3.015616 3.015465 1.867992 3.923383 17 C 4.291358 4.199999 3.694893 3.851596 3.737530 18 H 4.717777 4.758334 3.968374 4.353794 3.780551 19 C 4.313979 3.791515 4.244475 3.837323 4.780184 20 H 4.856372 4.232893 4.946925 4.412545 5.567236 21 O 1.459057 2.259922 1.402269 2.083888 2.064636 22 O 1.458571 1.403771 2.260557 2.083688 3.321507 23 H 3.260995 1.068352 2.246504 3.879694 2.900287 16 17 18 19 20 16 H 0.000000 17 C 5.332468 0.000000 18 H 5.670747 1.087419 0.000000 19 C 5.361314 2.837874 3.923456 0.000000 20 H 5.824718 3.925358 5.011395 1.089504 0.000000 21 O 2.086128 3.749652 3.906305 4.584313 5.341628 22 O 2.085662 4.578843 5.215892 3.833088 4.141779 23 H 3.921681 4.755968 5.404135 3.880887 4.113968 21 22 23 21 O 0.000000 22 O 2.333665 0.000000 23 H 3.321644 2.065546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7152946 0.7356668 0.7225561 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.4219895546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000314 -0.000144 0.000113 Rot= 1.000000 0.000086 -0.000057 -0.000038 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) = -0.569911201147E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256495 -0.000405246 0.000102076 2 6 -0.000300083 0.000595917 0.000352792 3 1 -0.000115653 0.000123384 -0.000111714 4 1 0.000559663 -0.000341477 -0.000566409 5 6 0.001246324 0.000254742 -0.002239127 6 1 -0.000426638 0.000002802 -0.000919342 7 1 0.000041612 0.000177620 -0.000027052 8 6 0.000055225 0.000935478 -0.000264846 9 1 -0.000339115 -0.000230204 0.000002420 10 1 0.000091129 -0.000207073 0.000766664 11 6 -0.001715433 -0.000075692 -0.000581608 12 6 -0.000403346 -0.000477420 -0.000031737 13 6 -0.000143937 -0.000125419 -0.000254875 14 1 0.000736195 -0.000067513 0.000613393 15 1 0.000094771 0.000042437 0.000054170 16 1 0.001489039 0.000039936 -0.000426387 17 6 0.000117276 0.000271167 0.000186963 18 1 -0.000105605 -0.000151650 -0.000062309 19 6 -0.000386578 -0.001883627 0.003125797 20 1 -0.000411366 0.000962495 -0.000028716 21 8 -0.000263990 -0.000001979 0.000271085 22 8 0.000046352 0.000197147 -0.000282776 23 1 -0.000122337 0.000364176 0.000321538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125797 RMS 0.000695816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22901 NET REACTION COORDINATE UP TO THIS POINT = 16.91736 # 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 1.000632 -0.702390 1.663432 2 6 0 0.898658 0.755744 1.566427 3 1 0 0.545051 -1.173453 2.531348 4 1 0 0.252353 1.256102 2.280554 5 6 0 2.235450 -0.758264 -0.501859 6 1 0 1.536237 -0.910504 -1.351226 7 1 0 3.174331 -1.273677 -0.781229 8 6 0 2.517957 0.747226 -0.327070 9 1 0 3.560644 0.892742 0.037223 10 1 0 2.471504 1.243534 -1.317834 11 6 0 -2.440094 -0.030296 0.364412 12 6 0 -1.342457 -0.668438 -1.540550 13 6 0 -1.335800 0.677003 -1.511952 14 1 0 -1.890073 -0.053011 1.318556 15 1 0 -0.951752 1.465234 -2.121797 16 1 0 -3.533222 -0.026628 0.418565 17 6 0 1.589508 1.430869 0.635269 18 1 0 1.535416 2.512991 0.545705 19 6 0 1.636106 -1.409453 0.717240 20 1 0 1.716024 -2.490868 0.755911 21 8 0 -2.015381 1.150873 -0.379547 22 8 0 -2.024821 -1.183016 -0.427889 23 1 0 -0.971620 -1.432427 -2.186101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464911 0.000000 3 H 1.087535 2.185844 0.000000 4 H 2.185509 1.085378 2.459940 0.000000 5 C 2.493268 2.890855 3.497167 3.966380 0.000000 6 H 3.068932 3.419881 4.015715 4.419543 1.110630 7 H 3.320799 3.848211 4.230405 4.930746 1.106886 8 C 2.892362 2.491491 3.968869 3.491649 1.541708 9 H 3.426757 3.073012 4.425339 4.013646 2.184621 10 H 3.852017 3.321256 4.936522 4.227669 2.174565 11 C 3.738684 3.634552 3.861802 3.546222 4.810517 12 C 3.969474 4.087077 4.516423 4.565973 3.726710 13 C 4.176685 3.804658 4.828049 4.152190 3.979209 14 H 2.982751 2.914197 2.942122 2.688718 4.564124 15 H 4.778949 4.186931 5.554714 4.568840 4.210273 16 H 4.749967 4.644487 4.734065 4.409419 5.887279 17 C 2.440223 1.341686 3.386517 2.127320 2.550021 18 H 3.445864 2.129612 4.302728 2.497143 3.505502 19 C 1.341285 2.439882 2.130043 3.385839 1.506474 20 H 2.129327 3.444636 2.501787 4.301936 2.203113 21 O 4.087136 3.526268 4.520134 3.497117 4.661473 22 O 3.709176 4.035197 3.919364 4.297729 4.282031 23 H 4.386529 4.729429 4.962024 5.355119 3.684626 6 7 8 9 10 6 H 0.000000 7 H 1.772045 0.000000 8 C 2.181912 2.172819 0.000000 9 H 3.045933 2.347866 1.114038 0.000000 10 H 2.348556 2.668007 1.109096 1.773545 0.000000 11 C 4.419207 5.863469 5.066059 6.080124 5.345689 12 C 2.895051 4.619985 4.287125 5.382105 4.272182 13 C 3.285514 4.967936 4.032408 5.140199 3.854115 14 H 4.427485 5.616699 4.772755 5.678607 5.258795 15 H 3.525337 5.130626 3.971834 5.034962 3.523378 16 H 5.441766 6.927187 6.145860 7.163351 6.378489 17 C 3.070998 3.439870 1.501826 2.128995 2.151192 18 H 3.913906 4.334242 2.201147 2.642974 2.441426 19 C 2.130135 2.151740 2.553333 3.076747 3.446412 20 H 2.640057 2.443566 3.507307 3.920198 4.337848 21 O 4.219884 5.742204 4.551575 5.597534 4.584877 22 O 3.688895 5.211934 4.936884 5.976832 5.186239 23 H 2.694210 4.380386 4.514868 5.557967 4.446319 11 12 13 14 15 11 C 0.000000 12 C 2.289304 0.000000 13 C 2.289209 1.345761 0.000000 14 H 1.101558 2.975420 2.975216 0.000000 15 H 3.260829 2.245675 1.068042 3.875764 0.000000 16 H 1.094475 3.008240 3.008431 1.873665 3.917024 17 C 4.294888 4.211615 3.706251 3.843990 3.749747 18 H 4.722907 4.770336 3.981040 4.349211 3.794650 19 C 4.317634 3.810322 4.260847 3.825631 4.798017 20 H 4.845720 4.236660 4.948963 4.389037 5.572161 21 O 1.459115 2.260675 1.403113 2.085328 2.065324 22 O 1.459094 1.403006 2.260445 2.084499 3.321751 23 H 3.259985 1.066740 2.244281 3.876721 2.898443 16 17 18 19 20 16 H 0.000000 17 C 5.330443 0.000000 18 H 5.670707 1.087168 0.000000 19 C 5.359418 2.841887 3.927484 0.000000 20 H 5.808689 3.925632 5.011528 1.085054 0.000000 21 O 2.080224 3.755459 3.914027 4.592555 5.336190 22 O 2.080623 4.585419 5.223374 3.842522 4.135913 23 H 3.914379 4.766338 5.414269 3.902583 4.123004 21 22 23 21 O 0.000000 22 O 2.334409 0.000000 23 H 3.320620 2.064642 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7085298 0.7332417 0.7207559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.1481220564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000219 0.000068 -0.000102 Rot= 1.000000 0.000044 -0.000074 -0.000019 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) = -0.569764824459E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275785 0.000895819 0.000667114 2 6 0.001113469 -0.001007180 0.000342212 3 1 0.000116712 0.000142070 -0.000094556 4 1 -0.000899814 0.000244168 0.000431752 5 6 -0.000141279 -0.000402846 0.003114275 6 1 -0.000333248 -0.000033998 0.000216074 7 1 0.000140822 -0.000367764 -0.000274125 8 6 -0.000036470 0.000040213 -0.000429870 9 1 -0.001213379 -0.000294252 -0.000182713 10 1 0.000273692 -0.000164470 0.000777203 11 6 0.001937671 -0.000127251 0.000554187 12 6 -0.000287946 0.000464997 0.000138169 13 6 -0.000283320 0.000224761 0.000100064 14 1 -0.000819907 0.000022160 -0.001039362 15 1 -0.000017559 -0.000144533 0.000145905 16 1 -0.000987134 -0.000017057 0.000436080 17 6 0.000604353 -0.000113834 -0.000754314 18 1 -0.000004121 0.000103306 -0.000118826 19 6 0.000379982 0.001949060 -0.003481197 20 1 0.000473718 -0.000902487 0.000083348 21 8 0.000211410 -0.000262315 -0.000343088 22 8 -0.000049903 0.000067812 -0.000105615 23 1 0.000098036 -0.000316383 -0.000182719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481197 RMS 0.000794173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22456 NET REACTION COORDINATE UP TO THIS POINT = 17.14192 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002651 -0.699167 1.666747 2 6 0 0.908748 0.757657 1.574222 3 1 0 0.545915 -1.170007 2.533154 4 1 0 0.260681 1.259480 2.291278 5 6 0 2.243409 -0.762372 -0.491822 6 1 0 1.548860 -0.924517 -1.347552 7 1 0 3.187434 -1.278955 -0.762888 8 6 0 2.515531 0.745938 -0.330649 9 1 0 3.559864 0.903535 0.015442 10 1 0 2.449148 1.236405 -1.322594 11 6 0 -2.436363 -0.033755 0.365112 12 6 0 -1.350419 -0.666137 -1.548146 13 6 0 -1.345120 0.679153 -1.516559 14 1 0 -1.884525 -0.058470 1.313557 15 1 0 -0.965214 1.468631 -2.126449 16 1 0 -3.533271 -0.030811 0.432914 17 6 0 1.596780 1.431061 0.639073 18 1 0 1.546487 2.513812 0.551376 19 6 0 1.634155 -1.405966 0.715835 20 1 0 1.716739 -2.491977 0.761223 21 8 0 -2.019175 1.149274 -0.380317 22 8 0 -2.028253 -1.183939 -0.434116 23 1 0 -0.984595 -1.429600 -2.199512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462777 0.000000 3 H 1.086719 2.183366 0.000000 4 H 2.185602 1.089030 2.458103 0.000000 5 C 2.490561 2.891426 3.492582 3.970484 0.000000 6 H 3.071665 3.431649 4.015724 4.435124 1.113985 7 H 3.318518 3.847374 4.225327 4.933302 1.109738 8 C 2.892530 2.492072 3.968829 3.496080 1.541112 9 H 3.440175 3.078878 4.440984 4.023771 2.183029 10 H 3.843820 3.315656 4.927464 4.224925 2.174309 11 C 3.736822 3.643906 3.858168 3.557614 4.813054 12 C 3.984164 4.108553 4.528463 4.587463 3.747090 13 C 4.188703 3.826096 4.836898 4.173128 4.000703 14 H 2.978425 2.921709 2.937681 2.700896 4.560122 15 H 4.791677 4.208584 5.563975 4.589430 4.236111 16 H 4.748013 4.653579 4.727424 4.417289 5.895791 17 C 2.438642 1.342149 3.384880 2.131755 2.551117 18 H 3.444277 2.130025 4.301059 2.500780 3.508182 19 C 1.342608 2.438095 2.131335 3.387190 1.497945 20 H 2.131681 3.445858 2.501634 4.305183 2.199781 21 O 4.091288 3.542079 4.521843 3.513873 4.672948 22 O 3.719544 4.053294 3.928260 4.317092 4.292802 23 H 4.408019 4.754988 4.980761 5.380433 3.712332 6 7 8 9 10 6 H 0.000000 7 H 1.775495 0.000000 8 C 2.181505 2.176805 0.000000 9 H 3.040339 2.346863 1.111417 0.000000 10 H 2.341095 2.680555 1.108566 1.770546 0.000000 11 C 4.428169 5.869412 5.060954 6.079105 5.322582 12 C 2.917673 4.645889 4.292065 5.386980 4.255261 13 C 3.312921 4.994623 4.039241 5.143563 3.839873 14 H 4.429410 5.614800 4.765603 5.679078 5.235142 15 H 3.557303 5.162655 3.982808 5.038190 3.515391 16 H 5.458647 6.939429 6.146086 7.166579 6.362152 17 C 3.081837 3.440910 1.501285 2.126241 2.147687 18 H 3.927855 4.336483 2.200544 2.633231 2.440969 19 C 2.120527 2.148356 2.550029 3.087508 3.435336 20 H 2.632878 2.440754 3.509181 3.934819 4.333537 21 O 4.238753 5.757729 4.552879 5.598454 4.567427 22 O 3.701001 5.226903 4.937723 5.982199 5.166680 23 H 2.720173 4.415021 4.525096 5.567912 4.434767 11 12 13 14 15 11 C 0.000000 12 C 2.289047 0.000000 13 C 2.289046 1.345671 0.000000 14 H 1.097581 2.973865 2.973987 0.000000 15 H 3.260263 2.245005 1.067506 3.874378 0.000000 16 H 1.099005 3.015473 3.015377 1.869401 3.923466 17 C 4.299649 4.227072 3.723827 3.846181 3.770057 18 H 4.731584 4.786662 4.000466 4.355387 3.817302 19 C 4.309882 3.818460 4.267011 3.814987 4.806100 20 H 4.842315 4.251392 4.961788 4.381339 5.587301 21 O 1.459202 2.259818 1.402287 2.084703 2.064412 22 O 1.458849 1.403083 2.260413 2.083674 3.321170 23 H 3.260876 1.068168 2.245717 3.877051 2.899216 16 17 18 19 20 16 H 0.000000 17 C 5.338257 0.000000 18 H 5.682701 1.087460 0.000000 19 C 5.354753 2.838312 3.924206 0.000000 20 H 5.807558 3.926772 5.013077 1.090091 0.000000 21 O 2.084810 3.767451 3.929881 4.591037 5.340307 22 O 2.084831 4.596827 5.236729 3.845116 4.143039 23 H 3.921993 4.785858 5.433624 3.918884 4.146300 21 22 23 21 O 0.000000 22 O 2.333851 0.000000 23 H 3.321208 2.065478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7066585 0.7304145 0.7184290 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9397219941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000029 -0.000145 0.000130 Rot= 1.000000 0.000068 -0.000078 -0.000009 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) = -0.569866541041E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407713 -0.000706185 -0.000402206 2 6 -0.000396428 0.001094424 0.000388812 3 1 -0.000052133 -0.000210344 0.000066325 4 1 0.000552480 -0.000299135 -0.000649778 5 6 0.000419853 0.000240823 -0.002289058 6 1 0.000672352 0.000223553 0.000512311 7 1 -0.000784605 0.000501196 0.000082604 8 6 -0.000400868 0.000257617 -0.000566723 9 1 0.000067320 -0.000237910 0.000211418 10 1 0.000314923 -0.000128611 0.000269760 11 6 -0.001100013 -0.000062327 -0.000449038 12 6 -0.000292902 -0.000270891 -0.000448580 13 6 -0.000119884 -0.000120716 -0.000121812 14 1 0.000456102 0.000012424 0.000311500 15 1 0.000105227 0.000081494 -0.000025377 16 1 0.001051150 0.000010242 -0.000258519 17 6 -0.000160183 0.000028045 0.000297033 18 1 -0.000001708 -0.000024887 -0.000087243 19 6 -0.000197641 -0.001779415 0.002683484 20 1 -0.000311026 0.001124348 -0.000238496 21 8 -0.000168994 -0.000064580 0.000364906 22 8 -0.000016764 0.000096168 0.000031097 23 1 -0.000043970 0.000234665 0.000317580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683484 RMS 0.000622668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.21876 NET REACTION COORDINATE UP TO THIS POINT = 17.36069 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011891 -0.697161 1.675075 2 6 0 0.914102 0.760621 1.576596 3 1 0 0.560302 -1.165604 2.546041 4 1 0 0.268935 1.263631 2.291970 5 6 0 2.239997 -0.762410 -0.491463 6 1 0 1.540360 -0.919888 -1.338070 7 1 0 3.177615 -1.280254 -0.769818 8 6 0 2.519954 0.743605 -0.328242 9 1 0 3.564725 0.891779 0.024050 10 1 0 2.463384 1.234916 -1.319783 11 6 0 -2.434450 -0.037573 0.364853 12 6 0 -1.362267 -0.663539 -1.559871 13 6 0 -1.355757 0.681666 -1.522766 14 1 0 -1.870945 -0.065632 1.309969 15 1 0 -0.981941 1.473643 -2.133938 16 1 0 -3.528901 -0.035269 0.439408 17 6 0 1.601627 1.431824 0.640058 18 1 0 1.552620 2.514526 0.549430 19 6 0 1.641046 -1.407476 0.726960 20 1 0 1.720147 -2.489816 0.768235 21 8 0 -2.022219 1.148158 -0.379255 22 8 0 -2.031433 -1.185218 -0.441446 23 1 0 -1.000625 -1.423934 -2.216034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464373 0.000000 3 H 1.087176 2.185255 0.000000 4 H 2.185692 1.086748 2.459803 0.000000 5 C 2.491263 2.890413 3.494334 3.967043 0.000000 6 H 3.067235 3.422219 4.013378 4.422835 1.109519 7 H 3.317810 3.846338 4.225919 4.930144 1.106694 8 C 2.891944 2.491477 3.968226 3.493283 1.540486 9 H 3.430390 3.074639 4.429426 4.017956 2.181055 10 H 3.848237 3.318771 4.932424 4.226250 2.173781 11 C 3.745532 3.649416 3.872800 3.565838 4.807195 12 C 4.012809 4.128863 4.561453 4.605592 3.758666 13 C 4.211070 3.842465 4.861983 4.186946 4.009786 14 H 2.973697 2.917237 2.940880 2.703766 4.542081 15 H 4.816258 4.227462 5.589842 4.604069 4.251886 16 H 4.752238 4.654773 4.736786 4.420711 5.888585 17 C 2.439595 1.341755 3.385817 2.129125 2.550003 18 H 3.445925 2.130483 4.302848 2.499807 3.506316 19 C 1.341382 2.439462 2.129686 3.386260 1.503133 20 H 2.130164 3.445068 2.501873 4.303039 2.200231 21 O 4.102597 3.549298 4.536548 3.521102 4.672188 22 O 3.738942 4.066320 3.955067 4.331295 4.292596 23 H 4.440625 4.777290 5.018026 5.399712 3.730065 6 7 8 9 10 6 H 0.000000 7 H 1.770135 0.000000 8 C 2.178661 2.173364 0.000000 9 H 3.039007 2.344741 1.112480 0.000000 10 H 2.344246 2.671829 1.108034 1.771040 0.000000 11 C 4.413337 5.858926 5.063274 6.080292 5.333480 12 C 2.922354 4.649199 4.309130 5.403987 4.277544 13 C 3.314601 4.996752 4.056090 5.162164 3.864341 14 H 4.402143 5.593638 4.755901 5.667163 5.233873 15 H 3.567128 5.171719 4.007089 5.066325 3.548253 16 H 5.444206 6.927451 6.146917 7.165994 6.373038 17 C 3.073645 3.439019 1.501524 2.127173 2.149971 18 H 3.918929 4.333749 2.200501 2.637782 2.441485 19 C 2.124201 2.148854 2.552074 3.079156 3.442039 20 H 2.633157 2.439848 3.506702 3.923196 4.334264 21 O 4.229434 5.752217 4.560439 5.607346 4.583967 22 O 3.692159 5.220253 4.944522 5.987286 5.179952 23 H 2.735230 4.423785 4.544938 5.587748 4.457814 11 12 13 14 15 11 C 0.000000 12 C 2.290409 0.000000 13 C 2.289976 1.345732 0.000000 14 H 1.100713 2.975269 2.974603 0.000000 15 H 3.261520 2.245384 1.067941 3.875589 0.000000 16 H 1.096990 3.014323 3.014412 1.872863 3.922491 17 C 4.304043 4.244396 3.739876 3.840561 3.790993 18 H 4.737511 4.800605 4.013979 4.353899 3.835088 19 C 4.314792 3.847458 4.290293 3.804541 4.833803 20 H 4.841166 4.272779 4.976763 4.366473 5.606504 21 O 1.459312 2.260893 1.403355 2.085581 2.065679 22 O 1.459325 1.403854 2.260763 2.084871 3.321973 23 H 3.261722 1.067491 2.245059 3.877517 2.898800 16 17 18 19 20 16 H 0.000000 17 C 5.339939 0.000000 18 H 5.686424 1.087594 0.000000 19 C 5.356678 2.840903 3.927014 0.000000 20 H 5.803915 3.925523 5.011923 1.086011 0.000000 21 O 2.083459 3.775146 3.938133 4.601575 5.343865 22 O 2.083434 4.606266 5.245510 3.860269 4.152066 23 H 3.920707 4.804616 5.447781 3.954733 4.176669 21 22 23 21 O 0.000000 22 O 2.334224 0.000000 23 H 3.321607 2.066086 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7034372 0.7267607 0.7154191 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6678416099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000207 0.000013 0.000142 Rot= 1.000000 0.000006 -0.000063 0.000037 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) = -0.570334183428E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230873 0.000556173 0.000716347 2 6 0.000423292 -0.000401662 0.000359113 3 1 -0.000058227 0.000059654 0.000012749 4 1 -0.000254784 0.000045446 0.000084755 5 6 -0.000048593 -0.000329811 0.001526241 6 1 -0.000787626 -0.000166009 -0.000691741 7 1 0.000458193 -0.000290749 -0.000302415 8 6 0.000151021 0.000349751 0.000067153 9 1 -0.000327182 -0.000044308 0.000095768 10 1 0.000157444 0.000044760 0.000227776 11 6 0.000852372 -0.000188401 0.000100654 12 6 -0.000550943 0.000155076 0.000426669 13 6 -0.000594145 0.000067499 0.000235852 14 1 -0.000475058 0.000023175 -0.000791099 15 1 0.000059828 -0.000076230 0.000198584 16 1 0.000252121 0.000022239 0.000027151 17 6 0.000268999 0.000174474 -0.000470380 18 1 -0.000116036 -0.000103582 -0.000070116 19 6 0.000229620 0.000794647 -0.001438522 20 1 0.000212511 -0.000609492 0.000152935 21 8 0.000223279 -0.000433003 -0.000285959 22 8 0.000156561 0.000380892 -0.000332321 23 1 -0.000001773 -0.000030536 0.000150807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526241 RMS 0.000426583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22926 NET REACTION COORDINATE UP TO THIS POINT = 17.58994 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016791 -0.694270 1.678063 2 6 0 0.914371 0.761354 1.573925 3 1 0 0.575099 -1.160039 2.555212 4 1 0 0.256824 1.264350 2.280572 5 6 0 2.229148 -0.760267 -0.494560 6 1 0 1.496164 -0.892914 -1.325592 7 1 0 3.151354 -1.288721 -0.810419 8 6 0 2.531879 0.740315 -0.318370 9 1 0 3.569735 0.866032 0.060708 10 1 0 2.507275 1.240872 -1.305693 11 6 0 -2.433927 -0.039814 0.364528 12 6 0 -1.365008 -0.663478 -1.560550 13 6 0 -1.360354 0.681611 -1.524012 14 1 0 -1.873919 -0.068367 1.307846 15 1 0 -0.988971 1.473588 -2.136153 16 1 0 -3.529445 -0.037595 0.440116 17 6 0 1.604220 1.432198 0.638341 18 1 0 1.548414 2.512876 0.541498 19 6 0 1.644696 -1.404438 0.726475 20 1 0 1.739555 -2.490522 0.780856 21 8 0 -2.023905 1.146723 -0.380223 22 8 0 -2.032791 -1.186372 -0.443594 23 1 0 -1.005637 -1.423874 -2.219470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462935 0.000000 3 H 1.086933 2.183983 0.000000 4 H 2.185581 1.088450 2.460566 0.000000 5 C 2.488866 2.884892 3.492392 3.961123 0.000000 6 H 3.048147 3.388553 3.997543 4.381116 1.116008 7 H 3.332007 3.859015 4.240415 4.944765 1.108826 8 C 2.887779 2.489490 3.962045 3.493565 1.540920 9 H 3.401161 3.058061 4.392647 4.007721 2.179528 10 H 3.856049 3.325580 4.940067 4.233956 2.177119 11 C 3.749819 3.649057 3.886932 3.551368 4.795973 12 C 4.020265 4.129244 4.577126 4.593592 3.750155 13 C 4.218668 3.844210 4.876241 4.174891 4.002913 14 H 2.980775 2.921267 2.957255 2.694884 4.534595 15 H 4.823996 4.230209 5.602786 4.593827 4.247496 16 H 4.757310 4.655250 4.751926 4.406606 5.878543 17 C 2.438844 1.342103 3.384253 2.130862 2.545762 18 H 3.443863 2.129729 4.300313 2.500281 3.500040 19 C 1.343176 2.437663 2.132615 3.385829 1.499155 20 H 2.133984 3.447403 2.504891 4.306588 2.204579 21 O 4.107509 3.549743 4.548928 3.506479 4.662418 22 O 3.747472 4.068143 3.974245 4.320817 4.283490 23 H 4.451213 4.780325 5.036460 5.391729 3.725523 6 7 8 9 10 6 H 0.000000 7 H 1.778123 0.000000 8 C 2.180513 2.177808 0.000000 9 H 3.052116 2.361539 1.112047 0.000000 10 H 2.361310 2.656873 1.107235 1.770982 0.000000 11 C 4.362328 5.842571 5.072887 6.079212 5.370780 12 C 2.879958 4.620731 4.324278 5.414755 4.322740 13 C 3.267752 4.974630 4.075108 5.181807 3.913949 14 H 4.355725 5.588353 4.765460 5.662316 5.266836 15 H 3.526080 5.150749 4.029692 5.096776 3.601050 16 H 5.395002 6.911023 6.157930 7.166508 6.412825 17 C 3.045465 3.449048 1.501517 2.125430 2.152065 18 H 3.884348 4.341570 2.201942 2.651224 2.439164 19 C 2.120070 2.155331 2.545340 3.050254 3.445491 20 H 2.654941 2.443288 3.503481 3.890324 4.343545 21 O 4.176689 5.735832 4.574294 5.618008 4.625685 22 O 3.649324 5.198115 4.956210 5.987903 5.219859 23 H 2.709234 4.391386 4.562008 5.601510 4.502934 11 12 13 14 15 11 C 0.000000 12 C 2.288552 0.000000 13 C 2.289017 1.345594 0.000000 14 H 1.097394 2.973356 2.974162 0.000000 15 H 3.260627 2.244944 1.067646 3.875808 0.000000 16 H 1.098125 3.013168 3.013306 1.869404 3.921076 17 C 4.306788 4.247740 3.745378 3.846737 3.797917 18 H 4.733560 4.795400 4.010087 4.354592 3.832527 19 C 4.316059 3.851990 4.294953 3.808376 4.838788 20 H 4.857700 4.296346 4.998429 4.381980 5.627430 21 O 1.459672 2.259236 1.401743 2.085310 2.064272 22 O 1.458960 1.402477 2.260274 2.083919 3.321100 23 H 3.260779 1.068422 2.245563 3.877276 2.898707 16 17 18 19 20 16 H 0.000000 17 C 5.343604 0.000000 18 H 5.683295 1.086443 0.000000 19 C 5.359291 2.838293 3.922860 0.000000 20 H 5.821969 3.927640 5.012765 1.091574 0.000000 21 O 2.083798 3.779188 3.934134 4.603459 5.361090 22 O 2.083412 4.610351 5.242125 3.865297 4.175007 23 H 3.919793 4.809947 5.444642 3.962731 4.204257 21 22 23 21 O 0.000000 22 O 2.333972 0.000000 23 H 3.320793 2.065233 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7067700 0.7256628 0.7143880 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6746882366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000220 -0.000019 0.000205 Rot= 1.000000 -0.000044 0.000005 0.000052 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) = -0.570466492821E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052050 -0.001172404 -0.000522015 2 6 -0.000837685 0.001027256 0.000357205 3 1 -0.000072735 -0.000151931 -0.000161663 4 1 0.000475528 -0.000205744 -0.000296792 5 6 -0.001231656 0.000309137 -0.002731856 6 1 0.001369957 0.000054320 0.000847655 7 1 -0.000871244 0.000387311 0.000425554 8 6 0.000565045 -0.000285312 0.000448373 9 1 0.000116007 0.000111647 -0.000007840 10 1 0.000017251 -0.000152817 0.000069714 11 6 -0.000855992 0.000039955 -0.000753195 12 6 -0.000155858 -0.000479379 -0.000973254 13 6 -0.000116158 0.000001611 -0.000397799 14 1 0.000498630 0.000034347 0.000347407 15 1 0.000193727 0.000062147 0.000050669 16 1 0.000605171 0.000025873 -0.000075561 17 6 -0.000228368 -0.000138966 -0.000187540 18 1 0.000063575 0.000361124 -0.000126565 19 6 0.000118218 -0.002145250 0.002626048 20 1 -0.000437860 0.002090406 -0.000453747 21 8 -0.000243769 -0.000030633 0.000759071 22 8 0.000006604 -0.000016867 0.000370682 23 1 -0.000030436 0.000274169 0.000385446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731856 RMS 0.000756298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24705 NET REACTION COORDINATE UP TO THIS POINT = 17.83699 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024699 -0.692381 1.682294 2 6 0 0.912458 0.764367 1.570606 3 1 0 0.589217 -1.156088 2.563713 4 1 0 0.252183 1.266376 2.272731 5 6 0 2.217083 -0.757874 -0.499872 6 1 0 1.473107 -0.874473 -1.316689 7 1 0 3.125021 -1.295628 -0.833850 8 6 0 2.542712 0.736805 -0.308595 9 1 0 3.575251 0.844817 0.094378 10 1 0 2.548010 1.243390 -1.294209 11 6 0 -2.433166 -0.042379 0.363539 12 6 0 -1.370494 -0.663104 -1.566909 13 6 0 -1.364332 0.682232 -1.526227 14 1 0 -1.868278 -0.072536 1.306343 15 1 0 -0.993015 1.476276 -2.136038 16 1 0 -3.528025 -0.039971 0.442460 17 6 0 1.603933 1.433359 0.634733 18 1 0 1.546752 2.514538 0.529905 19 6 0 1.648609 -1.404584 0.731937 20 1 0 1.738465 -2.482929 0.778350 21 8 0 -2.023879 1.145481 -0.377264 22 8 0 -2.032615 -1.187939 -0.445556 23 1 0 -1.011702 -1.421957 -2.225636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465328 0.000000 3 H 1.087000 2.186068 0.000000 4 H 2.186808 1.086718 2.463046 0.000000 5 C 2.487552 2.882038 3.492001 3.955470 0.000000 6 H 3.037783 3.366986 3.989748 4.354058 1.110984 7 H 3.332603 3.862697 4.241841 4.946505 1.106830 8 C 2.882807 2.487948 3.955925 3.491448 1.541651 9 H 3.374873 3.045684 4.360921 3.995711 2.183202 10 H 3.863580 3.333415 4.947517 4.241981 2.178426 11 C 3.757452 3.647060 3.900757 3.545272 4.783537 12 C 4.036723 4.134434 4.598428 4.593344 3.744097 13 C 4.229851 3.844593 4.891153 4.169704 3.994226 14 H 2.982426 2.915945 2.965526 2.687555 4.519101 15 H 4.832588 4.228102 5.614308 4.586046 4.239481 16 H 4.763415 4.651619 4.764149 4.398455 5.865973 17 C 2.439604 1.342218 3.384649 2.130293 2.542594 18 H 3.447444 2.132718 4.304270 2.504248 3.495492 19 C 1.341519 2.439186 2.130602 3.384978 1.502914 20 H 2.128999 3.443093 2.503757 4.301104 2.199714 21 O 4.112584 3.544223 4.557942 3.495361 4.650114 22 O 3.757725 4.068152 3.991330 4.316602 4.271750 23 H 4.466669 4.784752 5.056826 5.390719 3.720796 6 7 8 9 10 6 H 0.000000 7 H 1.771814 0.000000 8 C 2.180946 2.178477 0.000000 9 H 3.060405 2.376094 1.113638 0.000000 10 H 2.375134 2.644142 1.108193 1.772642 0.000000 11 C 4.332957 5.822184 5.081167 6.079526 5.404946 12 C 2.862404 4.598600 4.342383 5.430847 4.366207 13 C 3.243192 4.954352 4.092750 5.201180 3.959185 14 H 4.322991 5.568610 4.766539 5.651761 5.291326 15 H 3.504157 5.131995 4.048176 5.122748 3.647159 16 H 5.366780 6.889751 6.166143 7.166627 6.448351 17 C 3.025103 3.452219 1.502119 2.127077 2.155965 18 H 3.860146 4.343746 2.203486 2.663167 2.438386 19 C 2.123366 2.154845 2.543162 3.029561 3.453397 20 H 2.654569 2.435449 3.492128 3.862059 4.340083 21 O 4.146281 5.716526 4.585356 5.626998 4.663962 22 O 3.625910 5.173353 4.965584 5.989307 5.254874 23 H 2.701888 4.366406 4.579210 5.617906 4.543476 11 12 13 14 15 11 C 0.000000 12 C 2.289367 0.000000 13 C 2.288818 1.345965 0.000000 14 H 1.099493 2.975254 2.974406 0.000000 15 H 3.260098 2.245740 1.067826 3.874905 0.000000 16 H 1.097703 3.013436 3.013117 1.871393 3.920961 17 C 4.306915 4.253188 3.747604 3.843831 3.797783 18 H 4.733418 4.796286 4.007422 4.354106 3.825657 19 C 4.318819 3.866454 4.304871 3.804312 4.847969 20 H 4.850861 4.298562 4.995665 4.370053 5.624051 21 O 1.458533 2.261227 1.403467 2.083821 2.065283 22 O 1.458555 1.404026 2.260971 2.083334 3.322129 23 H 3.260004 1.067011 2.245246 3.876795 2.899678 16 17 18 19 20 16 H 0.000000 17 C 5.342721 0.000000 18 H 5.682123 1.087753 0.000000 19 C 5.361297 2.839959 3.925647 0.000000 20 H 5.815220 3.921230 5.007311 1.083078 0.000000 21 O 2.083194 3.777305 3.930226 4.606553 5.353134 22 O 2.083903 4.611151 5.241348 3.871025 4.170850 23 H 3.919248 4.814155 5.443775 3.978039 4.208683 21 22 23 21 O 0.000000 22 O 2.334436 0.000000 23 H 3.321555 2.065361 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7075165 0.7246673 0.7134805 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6407303055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000006 0.000083 0.000135 Rot= 1.000000 -0.000046 0.000010 0.000074 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) = -0.570896324087E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289898 0.001072256 0.000958735 2 6 0.000367378 -0.000362635 0.000113849 3 1 -0.000041538 0.000049115 0.000006254 4 1 -0.000140458 0.000020042 0.000056139 5 6 0.000139245 0.000790818 0.000756096 6 1 -0.000255609 0.000034642 -0.000426959 7 1 0.000114180 0.000170292 0.000094670 8 6 0.000558267 -0.000337207 -0.000152558 9 1 -0.000697804 -0.000174195 -0.000317570 10 1 -0.000095045 -0.000371685 0.000687554 11 6 -0.000072993 -0.000173898 0.000602286 12 6 -0.000564365 0.000481104 0.000651794 13 6 -0.000500004 -0.000102349 0.000326958 14 1 -0.000134705 -0.000025800 -0.000216410 15 1 0.000052478 -0.000056908 0.000065264 16 1 0.000472002 -0.000034981 -0.000075225 17 6 0.000317014 0.000261699 -0.000332573 18 1 -0.000128543 -0.000446437 0.000016978 19 6 -0.000123990 0.001336664 -0.001468761 20 1 0.000390024 -0.001953193 0.000299272 21 8 0.000373426 -0.000328842 -0.000796801 22 8 0.000227607 0.000308890 -0.000736643 23 1 0.000033331 -0.000157393 -0.000112348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953193 RMS 0.000508356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22973 NET REACTION COORDINATE UP TO THIS POINT = 18.06673 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032778 -0.689527 1.689389 2 6 0 0.915076 0.765503 1.571528 3 1 0 0.608182 -1.150643 2.577778 4 1 0 0.249281 1.268225 2.267798 5 6 0 2.207231 -0.754590 -0.501065 6 1 0 1.442638 -0.852215 -1.305508 7 1 0 3.102706 -1.298441 -0.859621 8 6 0 2.551161 0.732999 -0.300793 9 1 0 3.577159 0.825593 0.118007 10 1 0 2.577234 1.242016 -1.282461 11 6 0 -2.428271 -0.045036 0.366112 12 6 0 -1.378599 -0.661859 -1.573169 13 6 0 -1.372400 0.682959 -1.530775 14 1 0 -1.854687 -0.077629 1.303939 15 1 0 -1.004286 1.477257 -2.142502 16 1 0 -3.520372 -0.043314 0.450001 17 6 0 1.606229 1.433020 0.633810 18 1 0 1.539879 2.510696 0.520813 19 6 0 1.652606 -1.403616 0.735370 20 1 0 1.762292 -2.488957 0.795516 21 8 0 -2.025346 1.144003 -0.379621 22 8 0 -2.034882 -1.188452 -0.451431 23 1 0 -1.025080 -1.419796 -2.237673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464533 0.000000 3 H 1.087265 2.185941 0.000000 4 H 2.186599 1.086649 2.464918 0.000000 5 C 2.486295 2.876802 3.491860 3.948665 0.000000 6 H 3.027187 3.342554 3.983125 4.323064 1.114119 7 H 3.339585 3.867308 4.249730 4.950814 1.107345 8 C 2.879216 2.486647 3.950878 3.490383 1.539909 9 H 3.352417 3.033647 4.332528 3.986514 2.181040 10 H 3.866276 3.336927 4.950093 4.245514 2.175757 11 C 3.761023 3.645267 3.915850 3.536997 4.768998 12 C 4.057067 4.145772 4.627804 4.596547 3.743819 13 C 4.247123 3.855339 4.915792 4.171515 3.992569 14 H 2.976650 2.907587 2.973171 2.677130 4.496164 15 H 4.850564 4.240821 5.637992 4.589757 4.241379 16 H 4.762862 4.645988 4.774785 4.385750 5.849434 17 C 2.438913 1.342604 3.383847 2.130348 2.536688 18 H 3.444437 2.130746 4.301693 2.502266 3.485927 19 C 1.343228 2.438891 2.132904 3.384729 1.502537 20 H 2.137556 3.451300 2.509883 4.309667 2.210683 21 O 4.122470 3.549130 4.576798 3.492590 4.640486 22 O 3.773934 4.075850 4.020363 4.318202 4.264530 23 H 4.493316 4.801015 5.092009 5.398956 3.729093 6 7 8 9 10 6 H 0.000000 7 H 1.775883 0.000000 8 C 2.179720 2.177898 0.000000 9 H 3.065553 2.385872 1.112043 0.000000 10 H 2.381940 2.628466 1.106097 1.770471 0.000000 11 C 4.292993 5.802168 5.083782 6.073281 5.424885 12 C 2.840292 4.582192 4.359769 5.443540 4.399758 13 C 3.214334 4.939936 4.112139 5.218904 3.996726 14 H 4.275693 5.545008 4.758547 5.632689 5.298382 15 H 3.480580 5.120319 4.072716 5.150165 3.690840 16 H 5.326124 6.866995 6.166836 7.158223 6.467944 17 C 3.001668 3.454079 1.502134 2.125931 2.156717 18 H 3.828063 4.342528 2.204072 2.674384 2.436688 19 C 2.124456 2.158205 2.538929 3.009056 3.453397 20 H 2.682425 2.439982 3.493595 3.839141 4.347674 21 O 4.107197 5.700250 4.595601 5.633567 4.691319 22 O 3.596616 5.154951 4.974580 5.989627 5.279148 23 H 2.698279 4.353432 4.601688 5.636630 4.579775 11 12 13 14 15 11 C 0.000000 12 C 2.289779 0.000000 13 C 2.289764 1.345501 0.000000 14 H 1.099810 2.974178 2.974340 0.000000 15 H 3.261634 2.245010 1.068002 3.875411 0.000000 16 H 1.095319 3.010482 3.010769 1.872137 3.919681 17 C 4.305056 4.262449 3.757692 3.835241 3.811123 18 H 4.722490 4.792429 4.003873 4.340022 3.825443 19 C 4.316903 3.881721 4.317392 3.792442 4.862166 20 H 4.870108 4.337528 5.029808 4.376703 5.658335 21 O 1.460233 2.259198 1.401447 2.087076 2.064309 22 O 1.459634 1.402249 2.259656 2.085119 3.320822 23 H 3.261688 1.068182 2.245422 3.877200 2.898691 16 17 18 19 20 16 H 0.000000 17 C 5.338107 0.000000 18 H 5.668697 1.085613 0.000000 19 C 5.356450 2.838833 3.921809 0.000000 20 H 5.831559 3.928410 5.012131 1.092525 0.000000 21 O 2.081609 3.781390 3.922940 4.610954 5.378247 22 O 2.081010 4.616010 5.235252 3.879737 4.202941 23 H 3.917241 4.827811 5.443990 4.001156 4.255911 21 22 23 21 O 0.000000 22 O 2.333580 0.000000 23 H 3.320536 2.064917 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7082741 0.7226345 0.7120047 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5593700922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000091 -0.000100 0.000290 Rot= 1.000000 -0.000006 -0.000054 0.000022 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) = -0.570801929305E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745103 -0.000980559 -0.000291039 2 6 0.000021560 0.000135905 -0.000299802 3 1 0.000053081 0.000058563 -0.000266946 4 1 -0.000099733 0.000036339 0.000156906 5 6 -0.000940491 -0.000764425 -0.000517742 6 1 0.000743060 -0.000117684 0.000443295 7 1 -0.000355509 0.000203006 0.000314158 8 6 0.000151094 -0.000175439 0.000434417 9 1 0.000163856 -0.000022820 -0.000069035 10 1 -0.000116818 0.000203858 -0.000138695 11 6 0.001185389 -0.000066270 -0.000900741 12 6 -0.000074134 -0.000401462 -0.000715203 13 6 0.000018370 0.000248523 -0.000570945 14 1 -0.000259671 0.000093132 -0.000541960 15 1 0.000054294 -0.000026738 0.000091202 16 1 -0.000597081 0.000052960 0.000355467 17 6 -0.000243965 -0.000352746 0.000030055 18 1 0.000127829 0.000581096 -0.000049747 19 6 0.000507630 -0.001687464 0.001096559 20 1 -0.000649950 0.002979112 -0.000532413 21 8 -0.000243546 -0.000012074 0.001072958 22 8 -0.000129428 -0.000160464 0.000652346 23 1 -0.000060939 0.000175651 0.000246904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979112 RMS 0.000605496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23794 NET REACTION COORDINATE UP TO THIS POINT = 18.30467 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041478 -0.685771 1.697090 2 6 0 0.920506 0.769457 1.573622 3 1 0 0.624180 -1.143897 2.590008 4 1 0 0.252717 1.272428 2.268873 5 6 0 2.199500 -0.755651 -0.500643 6 1 0 1.427713 -0.844950 -1.296559 7 1 0 3.086560 -1.304849 -0.869313 8 6 0 2.557500 0.729092 -0.295097 9 1 0 3.582347 0.808253 0.133537 10 1 0 2.597761 1.242550 -1.275003 11 6 0 -2.423381 -0.050270 0.363751 12 6 0 -1.388503 -0.659940 -1.583851 13 6 0 -1.382171 0.685145 -1.536927 14 1 0 -1.845945 -0.084904 1.296610 15 1 0 -1.018395 1.482288 -2.147252 16 1 0 -3.518239 -0.048710 0.462949 17 6 0 1.610366 1.434940 0.633805 18 1 0 1.546359 2.514162 0.516156 19 6 0 1.653724 -1.401372 0.740695 20 1 0 1.749928 -2.477426 0.792415 21 8 0 -2.026313 1.141887 -0.376457 22 8 0 -2.035575 -1.191109 -0.456879 23 1 0 -1.041925 -1.415194 -2.254354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465458 0.000000 3 H 1.086885 2.186726 0.000000 4 H 2.187150 1.087335 2.465713 0.000000 5 C 2.485141 2.874779 3.490628 3.946301 0.000000 6 H 3.022656 3.331893 3.980004 4.310013 1.112256 7 H 3.339467 3.868134 4.249249 4.951892 1.106531 8 C 2.875581 2.484650 3.945838 3.490155 1.541063 9 H 3.336588 3.026673 4.312295 3.982657 2.181799 10 H 3.869596 3.339411 4.952621 4.249609 2.179691 11 C 3.766550 3.649291 3.929360 3.541260 4.755604 12 C 4.082897 4.164653 4.658992 4.612064 3.749169 13 C 4.267593 3.871040 4.939882 4.183524 3.997268 14 H 2.976346 2.908594 2.982594 2.681795 4.477236 15 H 4.870577 4.255863 5.660082 4.600210 4.251416 16 H 4.766547 4.648167 4.783665 4.384846 5.841303 17 C 2.439595 1.342397 3.383739 2.131448 2.536284 18 H 3.448054 2.133992 4.304958 2.507475 3.485993 19 C 1.342245 2.438006 2.132185 3.383394 1.501914 20 H 2.128466 3.440999 2.505384 4.299183 2.199687 21 O 4.129318 3.553203 4.588009 3.494107 4.633958 22 O 3.789881 4.087196 4.044755 4.328397 4.257629 23 H 4.526205 4.824649 5.130043 5.418394 3.743973 6 7 8 9 10 6 H 0.000000 7 H 1.773646 0.000000 8 C 2.181045 2.178657 0.000000 9 H 3.069317 2.390964 1.113690 0.000000 10 H 2.393143 2.625405 1.107012 1.772571 0.000000 11 C 4.268380 5.783932 5.084354 6.071147 5.437716 12 C 2.836871 4.577408 4.377355 5.460253 4.427771 13 C 3.208491 4.937139 4.130990 5.239470 4.027302 14 H 4.244883 5.523504 4.752520 5.622884 5.303003 15 H 3.481833 5.123662 4.096926 5.179107 3.727582 16 H 5.309643 6.853917 6.172051 7.159695 6.487934 17 C 2.992919 3.456147 1.502711 2.128782 2.157663 18 H 3.818854 4.344719 2.206130 2.683611 2.435301 19 C 2.123932 2.157420 2.535459 2.995108 3.456091 20 H 2.670695 2.433693 3.480893 3.819367 4.339500 21 O 4.089548 5.689542 4.603081 5.641672 4.711642 22 O 3.580398 5.139972 4.980932 5.992252 5.297152 23 H 2.709549 4.356019 4.625204 5.659473 4.611946 11 12 13 14 15 11 C 0.000000 12 C 2.288192 0.000000 13 C 2.288565 1.345919 0.000000 14 H 1.097660 2.972705 2.972708 0.000000 15 H 3.260040 2.245784 1.067833 3.873127 0.000000 16 H 1.099344 3.016416 3.016759 1.868922 3.925090 17 C 4.306959 4.277819 3.772208 3.833448 3.827128 18 H 4.728464 4.806076 4.017056 4.344189 3.838811 19 C 4.311652 3.899792 4.331024 3.780187 4.878109 20 H 4.846788 4.335856 5.023718 4.348411 5.655492 21 O 1.458358 2.260792 1.403646 2.082474 2.065790 22 O 1.457855 1.403890 2.261365 2.081915 3.322510 23 H 3.259741 1.067754 2.245417 3.876269 2.899557 16 17 18 19 20 16 H 0.000000 17 C 5.341629 0.000000 18 H 5.676381 1.087501 0.000000 19 C 5.353133 2.838656 3.923436 0.000000 20 H 5.810404 3.918066 5.003370 1.081584 0.000000 21 O 2.085178 3.785755 3.929870 4.610733 5.359635 22 O 2.085534 4.623701 5.244624 3.884497 4.188721 23 H 3.922135 4.847615 5.460291 4.029519 4.266800 21 22 23 21 O 0.000000 22 O 2.334400 0.000000 23 H 3.321774 2.066028 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7071483 0.7203430 0.7101235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4197823230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000136 0.000092 0.000146 Rot= 1.000000 -0.000018 -0.000056 0.000073 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) = -0.570965472824E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033732 0.000805190 0.000488785 2 6 -0.000119559 0.000110529 0.000428104 3 1 -0.000096088 0.000035632 -0.000126924 4 1 0.000123813 -0.000073394 -0.000131653 5 6 0.000035698 0.001049433 -0.000267579 6 1 0.000149883 -0.000027052 -0.000152999 7 1 0.000026660 0.000090469 0.000178346 8 6 0.000507038 -0.000111132 0.000037417 9 1 -0.000680440 0.000036316 -0.000355532 10 1 -0.000151079 -0.000307077 0.000308468 11 6 -0.001382572 0.000039202 0.000696488 12 6 -0.000578064 0.000107918 0.000041910 13 6 -0.000525541 -0.000075777 0.000571158 14 1 0.000470505 -0.000064213 0.000554253 15 1 0.000006232 -0.000048686 0.000065628 16 1 0.001174735 -0.000013384 -0.000463965 17 6 0.000488579 0.000160830 -0.000161029 18 1 -0.000056531 -0.000538873 0.000076245 19 6 -0.000606107 0.001511266 -0.000287855 20 1 0.000422111 -0.002649521 0.000268468 21 8 0.000414233 -0.000268601 -0.000983309 22 8 0.000321352 0.000188003 -0.000973435 23 1 0.000021409 0.000042923 0.000189012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649521 RMS 0.000563580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22758 NET REACTION COORDINATE UP TO THIS POINT = 18.53224 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046207 -0.681013 1.704629 2 6 0 0.928039 0.773793 1.579785 3 1 0 0.632237 -1.136099 2.600739 4 1 0 0.264854 1.279942 2.275871 5 6 0 2.197161 -0.757084 -0.497079 6 1 0 1.424715 -0.848777 -1.290657 7 1 0 3.082167 -1.308989 -0.864667 8 6 0 2.558580 0.726625 -0.295715 9 1 0 3.583478 0.806715 0.125065 10 1 0 2.592524 1.235794 -1.275992 11 6 0 -2.416412 -0.055731 0.367002 12 6 0 -1.399474 -0.656820 -1.595961 13 6 0 -1.392607 0.687843 -1.541730 14 1 0 -1.821871 -0.096747 1.293595 15 1 0 -1.036384 1.488141 -2.152933 16 1 0 -3.505958 -0.055081 0.472703 17 6 0 1.617530 1.435461 0.636318 18 1 0 1.554671 2.513175 0.516378 19 6 0 1.652903 -1.400584 0.747052 20 1 0 1.755900 -2.483656 0.806750 21 8 0 -2.028219 1.139375 -0.376243 22 8 0 -2.037361 -1.192887 -0.466899 23 1 0 -1.059290 -1.408266 -2.274295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464926 0.000000 3 H 1.086962 2.185756 0.000000 4 H 2.186818 1.086525 2.465312 0.000000 5 C 2.485559 2.875347 3.491292 3.946205 0.000000 6 H 3.023765 3.334495 3.981650 4.312406 1.111236 7 H 3.337779 3.866988 4.247480 4.950030 1.105873 8 C 2.875777 2.485637 3.945882 3.490043 1.540313 9 H 3.338577 3.027978 4.314314 3.982860 2.180460 10 H 3.866439 3.337577 4.949509 4.246850 2.175909 11 C 3.764300 3.652986 3.930780 3.552040 4.745902 12 C 4.108021 4.189193 4.687201 4.638116 3.762098 13 C 4.284907 3.890584 4.958508 4.203788 4.008184 14 H 2.955704 2.898578 2.968421 2.685993 4.449177 15 H 4.891135 4.278134 5.680521 4.620700 4.270679 16 H 4.757273 4.644674 4.777217 4.387793 5.827423 17 C 2.438680 1.342882 3.382702 2.131209 2.535314 18 H 3.445767 2.132827 4.302632 2.506055 3.483458 19 C 1.342690 2.438604 2.132573 3.383665 1.502721 20 H 2.135269 3.448755 2.509368 4.306530 2.208106 21 O 4.134723 3.563587 4.595457 3.508795 4.633032 22 O 3.806040 4.104917 4.066987 4.351765 4.256995 23 H 4.560027 4.854358 5.167329 5.448286 3.766564 6 7 8 9 10 6 H 0.000000 7 H 1.772120 0.000000 8 C 2.181158 2.177515 0.000000 9 H 3.066787 2.388950 1.110804 0.000000 10 H 2.389441 2.623901 1.105146 1.768915 0.000000 11 C 4.258053 5.772524 5.079550 6.066385 5.427422 12 C 2.847122 4.587508 4.389847 5.471168 4.429494 13 C 3.218935 4.946651 4.143180 5.249167 4.031393 14 H 4.217135 5.493379 4.732040 5.603526 5.278762 15 H 3.501673 5.142570 4.117394 5.195839 3.741881 16 H 5.296313 6.838439 6.162805 7.150081 6.474240 17 C 2.994688 3.454001 1.502236 2.126418 2.155786 18 H 3.819029 4.341596 2.204334 2.679774 2.433399 19 C 2.123398 2.156113 2.536264 2.997692 3.453416 20 H 2.679856 2.435664 3.487926 3.825085 4.344198 21 O 4.087989 5.687626 4.606037 5.643856 4.708515 22 O 3.575326 5.136270 4.983624 5.995219 5.290459 23 H 2.729625 4.375908 4.643439 5.676122 4.617727 11 12 13 14 15 11 C 0.000000 12 C 2.291003 0.000000 13 C 2.290052 1.345774 0.000000 14 H 1.101696 2.973489 2.973032 0.000000 15 H 3.261609 2.245642 1.068148 3.873940 0.000000 16 H 1.094662 3.013094 3.012662 1.873966 3.921007 17 C 4.309161 4.296862 3.789953 3.822192 3.850448 18 H 4.731923 4.820562 4.031636 4.337833 3.858689 19 C 4.302603 3.919171 4.344558 3.751368 4.897643 20 H 4.847307 4.366547 5.048451 4.328371 5.686100 21 O 1.459927 2.260387 1.402228 2.087806 2.064462 22 O 1.460203 1.403227 2.260114 2.085017 3.321531 23 H 3.263063 1.067958 2.245312 3.877041 2.899039 16 17 18 19 20 16 H 0.000000 17 C 5.338409 0.000000 18 H 5.675193 1.086188 0.000000 19 C 5.338493 2.838427 3.921781 0.000000 20 H 5.804887 3.925260 5.009304 1.089594 0.000000 21 O 2.081141 3.795316 3.939695 4.611273 5.370789 22 O 2.081882 4.635032 5.253990 3.890355 4.204414 23 H 3.919604 4.870710 5.477074 4.060121 4.309825 21 22 23 21 O 0.000000 22 O 2.334041 0.000000 23 H 3.321431 2.066323 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7037652 0.7176821 0.7081540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.2121763567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000273 -0.000152 0.000183 Rot= 1.000000 0.000058 -0.000104 0.000025 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) = -0.571325156691E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236733 -0.000321770 0.000106402 2 6 0.000442839 0.000314598 -0.000417879 3 1 -0.000073956 -0.000031399 -0.000168302 4 1 -0.000106473 0.000075936 0.000113382 5 6 -0.000280871 -0.000319644 0.000735601 6 1 -0.000216037 0.000070315 -0.000494805 7 1 0.000362285 -0.000079320 -0.000033162 8 6 -0.000563198 -0.000452752 0.000120897 9 1 0.000645991 0.000030978 0.000200393 10 1 -0.000081115 0.000347786 -0.000614318 11 6 0.002152522 -0.000396135 -0.000470095 12 6 -0.000563972 0.000088281 0.000002369 13 6 -0.000382354 0.000113225 -0.000266309 14 1 -0.000801709 0.000192735 -0.001099130 15 1 0.000097165 -0.000126258 0.000140483 16 1 -0.000771145 -0.000005407 0.000371842 17 6 -0.000289108 -0.000234413 0.000398560 18 1 -0.000018234 0.000200292 0.000078379 19 6 0.000285266 -0.001017263 0.000552389 20 1 -0.000325388 0.001505620 -0.000270686 21 8 0.000153538 -0.000320568 0.000549124 22 8 0.000078075 0.000284669 0.000136086 23 1 0.000019144 0.000080492 0.000328780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152522 RMS 0.000488352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23397 NET REACTION COORDINATE UP TO THIS POINT = 18.76621 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047016 -0.679164 1.709911 2 6 0 0.937614 0.776568 1.587211 3 1 0 0.626011 -1.132929 2.603148 4 1 0 0.285872 1.286141 2.291350 5 6 0 2.202687 -0.762029 -0.490551 6 1 0 1.438575 -0.867142 -1.292383 7 1 0 3.097731 -1.308870 -0.844178 8 6 0 2.551033 0.726687 -0.303411 9 1 0 3.584811 0.817691 0.096234 10 1 0 2.560744 1.231283 -1.287870 11 6 0 -2.410222 -0.060263 0.364992 12 6 0 -1.407564 -0.653435 -1.604585 13 6 0 -1.401545 0.691045 -1.547684 14 1 0 -1.815993 -0.101618 1.285512 15 1 0 -1.050539 1.493227 -2.159103 16 1 0 -3.504092 -0.061229 0.487429 17 6 0 1.623213 1.436567 0.640960 18 1 0 1.568516 2.516276 0.528020 19 6 0 1.652850 -1.400955 0.753837 20 1 0 1.743028 -2.480482 0.809608 21 8 0 -2.029612 1.138212 -0.374649 22 8 0 -2.038075 -1.193871 -0.473131 23 1 0 -1.071731 -1.402256 -2.287570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464985 0.000000 3 H 1.086748 2.185270 0.000000 4 H 2.186284 1.086390 2.462684 0.000000 5 C 2.486861 2.878331 3.492055 3.950716 0.000000 6 H 3.033549 3.353328 3.988240 4.336875 1.112587 7 H 3.335465 3.863523 4.245516 4.946935 1.106883 8 C 2.879574 2.485973 3.951198 3.489516 1.540338 9 H 3.359305 3.038479 4.340971 3.990110 2.179471 10 H 3.863660 3.332778 4.946990 4.241328 2.176515 11 C 3.760896 3.660889 3.921564 3.576672 4.743771 12 C 4.124500 4.210977 4.697910 4.669902 3.779785 13 C 4.299401 3.912358 4.966616 4.235528 4.027337 14 H 2.951355 2.905957 2.960262 2.712088 4.443010 15 H 4.907982 4.301305 5.690918 4.651388 4.295780 16 H 4.752777 4.651901 4.762621 4.408329 5.832229 17 C 2.439462 1.342026 3.383327 2.129529 2.539672 18 H 3.446689 2.132254 4.302461 2.503545 3.490981 19 C 1.342421 2.438788 2.132179 3.384237 1.503014 20 H 2.130663 3.444087 2.506075 4.301897 2.203357 21 O 4.136893 3.575487 4.591045 3.534247 4.640766 22 O 3.814234 4.120967 4.069959 4.381044 4.262729 23 H 4.581681 4.878388 5.184013 5.480609 3.789588 6 7 8 9 10 6 H 0.000000 7 H 1.774489 0.000000 8 C 2.180807 2.175960 0.000000 9 H 3.061575 2.375685 1.112067 0.000000 10 H 2.379637 2.633932 1.106287 1.770738 0.000000 11 C 4.267456 5.775695 5.067554 6.064936 5.395419 12 C 2.871175 4.615787 4.389565 5.475472 4.404536 13 C 3.249524 4.973738 4.143955 5.251880 4.007381 14 H 4.221822 5.489783 4.720347 5.606085 5.249262 15 H 3.538111 5.175801 4.123408 5.198977 3.724115 16 H 5.314808 6.849369 6.157173 7.153886 6.450157 17 C 3.013134 3.452139 1.502204 2.127816 2.154412 18 H 3.844251 4.342024 2.204370 2.671531 2.435812 19 C 2.125531 2.156342 2.539954 3.014516 3.452755 20 H 2.667194 2.437806 3.489644 3.844347 4.341114 21 O 4.109987 5.700729 4.599645 5.643244 4.681240 22 O 3.586784 5.150476 4.977676 5.998950 5.262539 23 H 2.752886 4.413220 4.646902 5.682786 4.596717 11 12 13 14 15 11 C 0.000000 12 C 2.288320 0.000000 13 C 2.289153 1.345697 0.000000 14 H 1.096437 2.970517 2.971040 0.000000 15 H 3.260847 2.245688 1.067958 3.872314 0.000000 16 H 1.100702 3.020375 3.021309 1.867684 3.929426 17 C 4.311062 4.312330 3.807247 3.822250 3.872017 18 H 4.742941 4.842739 4.057250 4.345349 3.889307 19 C 4.296185 3.935361 4.359219 3.742169 4.916281 20 H 4.827487 4.369514 5.050124 4.307217 5.692769 21 O 1.458861 2.260461 1.403722 2.083013 2.066130 22 O 1.458084 1.403497 2.261137 2.082105 3.322382 23 H 3.260152 1.067701 2.244575 3.874597 2.898408 16 17 18 19 20 16 H 0.000000 17 C 5.343802 0.000000 18 H 5.690038 1.086977 0.000000 19 C 5.334781 2.839921 3.924641 0.000000 20 H 5.786956 3.922508 5.007728 1.084721 0.000000 21 O 2.087087 3.803105 3.957322 4.613174 5.360058 22 O 2.086806 4.643860 5.270199 3.895030 4.194941 23 H 3.926240 4.888550 5.500304 4.083319 4.321800 21 22 23 21 O 0.000000 22 O 2.334176 0.000000 23 H 3.321262 2.066261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6989345 0.7155511 0.7065035 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.9945499984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000048 0.000045 -0.000010 Rot= 1.000000 0.000048 -0.000104 0.000001 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) = -0.571641933099E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110634 0.000308436 0.000087543 2 6 0.000200751 -0.000144257 0.000472304 3 1 -0.000034239 -0.000097335 -0.000018329 4 1 -0.000336306 0.000080896 0.000191188 5 6 -0.000392708 -0.000125518 0.000302132 6 1 0.000199527 -0.000076176 0.000143002 7 1 -0.000119498 -0.000064944 0.000052283 8 6 0.000046210 -0.000064525 0.000118549 9 1 0.000018569 0.000185249 0.000052690 10 1 -0.000015810 0.000063060 -0.000211351 11 6 -0.002238746 0.000181154 0.000071726 12 6 -0.000558546 -0.000034148 -0.000249857 13 6 -0.000784326 0.000253161 0.000596087 14 1 0.000939943 -0.000051110 0.000926620 15 1 0.000075392 -0.000086918 0.000184129 16 1 0.001800397 0.000040195 -0.000757598 17 6 0.000451570 0.000080422 -0.000332765 18 1 -0.000079537 -0.000133185 -0.000052036 19 6 -0.000324513 0.001075139 -0.000531948 20 1 0.000234259 -0.001013093 0.000012541 21 8 0.000413472 -0.000422962 -0.000709450 22 8 0.000301611 0.000100914 -0.000596694 23 1 0.000091892 -0.000054455 0.000249234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238746 RMS 0.000502861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24278 NET REACTION COORDINATE UP TO THIS POINT = 19.00899 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043689 -0.676665 1.710867 2 6 0 0.945607 0.779650 1.594219 3 1 0 0.616266 -1.132382 2.600147 4 1 0 0.298444 1.291874 2.304677 5 6 0 2.211813 -0.767432 -0.482873 6 1 0 1.465500 -0.893834 -1.296200 7 1 0 3.118171 -1.311927 -0.812280 8 6 0 2.545743 0.727836 -0.311408 9 1 0 3.587558 0.837653 0.062334 10 1 0 2.524547 1.224827 -1.301503 11 6 0 -2.409397 -0.063654 0.365692 12 6 0 -1.413005 -0.651096 -1.610675 13 6 0 -1.407829 0.693407 -1.548371 14 1 0 -1.800034 -0.108715 1.284808 15 1 0 -1.059345 1.497373 -2.158368 16 1 0 -3.494161 -0.065194 0.479856 17 6 0 1.630910 1.437173 0.645299 18 1 0 1.584150 2.518089 0.538174 19 6 0 1.647685 -1.399126 0.754327 20 1 0 1.731211 -2.481669 0.809840 21 8 0 -2.031378 1.136707 -0.373742 22 8 0 -2.038412 -1.195381 -0.477943 23 1 0 -1.077620 -1.398551 -2.295479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464268 0.000000 3 H 1.086825 2.185458 0.000000 4 H 2.187040 1.089010 2.462789 0.000000 5 C 2.487015 2.882889 3.490554 3.958807 0.000000 6 H 3.044263 3.380142 3.994949 4.371001 1.111064 7 H 3.327657 3.858234 4.235142 4.944296 1.107461 8 C 2.884161 2.488882 3.957328 3.494624 1.541667 9 H 3.388523 3.054495 4.376084 4.006581 2.183168 10 H 3.857847 3.328129 4.941745 4.238463 2.176477 11 C 3.756205 3.671034 3.910193 3.595764 4.750889 12 C 4.131421 4.228644 4.699000 4.694057 3.797997 13 C 4.302286 3.927082 4.963937 4.256232 4.046127 14 H 2.931016 2.902322 2.935390 2.721285 4.433229 15 H 4.911229 4.314727 5.689178 4.669539 4.317070 16 H 4.741452 4.654794 4.746592 4.422156 5.829076 17 C 2.438969 1.342544 3.384309 2.133099 2.543718 18 H 3.445832 2.131933 4.302845 2.505430 3.497306 19 C 1.342286 2.438319 2.131204 3.386077 1.499313 20 H 2.131332 3.445087 2.503773 4.304298 2.200157 21 O 4.133999 3.586475 4.582881 3.553319 4.652131 22 O 3.815665 4.135091 4.065209 4.403443 4.271718 23 H 4.590412 4.895688 5.187221 5.503942 3.808442 6 7 8 9 10 6 H 0.000000 7 H 1.772090 0.000000 8 C 2.183245 2.176966 0.000000 9 H 3.057252 2.367692 1.112259 0.000000 10 H 2.368615 2.650821 1.108033 1.771989 0.000000 11 C 4.297197 5.787902 5.063431 6.071889 5.365028 12 C 2.905789 4.648193 4.388763 5.479139 4.372527 13 C 3.292254 5.004785 4.142704 5.250625 3.975793 14 H 4.235767 5.480350 4.704626 5.605016 5.212422 15 H 3.582742 5.211119 4.123119 5.192345 3.694967 16 H 5.332847 6.851781 6.142918 7.151238 6.407983 17 C 3.038153 3.448773 1.501788 2.127850 2.152607 18 H 3.875594 4.341195 2.202602 2.657806 2.437476 19 C 2.119710 2.150392 2.542886 3.040582 3.446803 20 H 2.650891 2.433768 3.495938 3.875911 4.338809 21 O 4.147551 5.718914 4.595770 5.643760 4.650264 22 O 3.610799 5.168724 4.974030 6.006385 5.230321 23 H 2.778625 4.451073 4.646162 5.685400 4.565710 11 12 13 14 15 11 C 0.000000 12 C 2.289958 0.000000 13 C 2.289087 1.345955 0.000000 14 H 1.103688 2.971160 2.970544 0.000000 15 H 3.260418 2.245208 1.067660 3.870866 0.000000 16 H 1.090757 3.007459 3.006986 1.876142 3.915377 17 C 4.319113 4.326165 3.820904 3.817082 3.886083 18 H 4.758525 4.862533 4.078611 4.348593 3.911683 19 C 4.288874 3.939621 4.360880 3.719320 4.919503 20 H 4.815464 4.369895 5.049340 4.280910 5.694754 21 O 1.459633 2.260227 1.401814 2.086956 2.063933 22 O 1.459505 1.403732 2.260746 2.084456 3.321645 23 H 3.261504 1.067768 2.245773 3.873502 2.899225 16 17 18 19 20 16 H 0.000000 17 C 5.343298 0.000000 18 H 5.697894 1.087218 0.000000 19 C 5.319144 2.838443 3.923689 0.000000 20 H 5.766520 3.923576 5.009292 1.087178 0.000000 21 O 2.076760 3.813276 3.976412 4.608524 5.352624 22 O 2.076995 4.653594 5.286332 3.891955 4.186045 23 H 3.914077 4.901596 5.518576 4.090062 4.325007 21 22 23 21 O 0.000000 22 O 2.334426 0.000000 23 H 3.321184 2.065874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6957037 0.7140121 0.7051187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.8354800840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000363 -0.000146 -0.000156 Rot= 1.000000 0.000071 -0.000039 -0.000011 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) = -0.571491540463E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005195 0.000078707 0.000226778 2 6 -0.000243190 0.000682835 0.000385533 3 1 -0.000083955 -0.000000974 0.000008089 4 1 0.000665255 -0.000359335 -0.000698292 5 6 0.000980523 0.000877051 -0.000623807 6 1 -0.000285051 0.000318709 -0.000598491 7 1 0.000042727 0.000163079 -0.000129196 8 6 -0.000281636 -0.000288274 -0.000600543 9 1 -0.000282084 -0.000135370 -0.000008211 10 1 0.000136754 -0.000197780 0.000398044 11 6 0.004044152 -0.000349388 0.000345149 12 6 -0.000512846 0.000011222 0.000184298 13 6 -0.000297018 -0.000349560 -0.000357008 14 1 -0.001532682 0.000215236 -0.001515769 15 1 0.000171056 0.000056954 -0.000030339 16 1 -0.002610490 -0.000008007 0.001090183 17 6 -0.000115105 -0.000038303 0.000422763 18 1 -0.000127269 -0.000132854 -0.000053596 19 6 -0.000441730 -0.000781459 0.001528705 20 1 -0.000068540 -0.000117469 0.000019700 21 8 0.000277711 -0.000019098 0.000336214 22 8 0.000516792 0.000257264 -0.000529695 23 1 0.000041430 0.000116814 0.000199492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044152 RMS 0.000757127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23858 NET REACTION COORDINATE UP TO THIS POINT = 19.24757 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041318 -0.676499 1.714707 2 6 0 0.950421 0.780887 1.600810 3 1 0 0.603292 -1.130794 2.600468 4 1 0 0.322960 1.296848 2.319603 5 6 0 2.217059 -0.770091 -0.479711 6 1 0 1.482189 -0.910768 -1.303307 7 1 0 3.134614 -1.307518 -0.791431 8 6 0 2.534651 0.729084 -0.320718 9 1 0 3.582476 0.857179 0.029281 10 1 0 2.486068 1.218750 -1.314441 11 6 0 -2.399479 -0.065390 0.367043 12 6 0 -1.417016 -0.649177 -1.616653 13 6 0 -1.411556 0.695023 -1.552691 14 1 0 -1.795283 -0.110654 1.279386 15 1 0 -1.064800 1.501033 -2.161867 16 1 0 -3.495457 -0.067623 0.507270 17 6 0 1.631569 1.436810 0.648543 18 1 0 1.588587 2.518217 0.546155 19 6 0 1.646551 -1.401684 0.761752 20 1 0 1.725387 -2.485899 0.816863 21 8 0 -2.029914 1.136410 -0.372857 22 8 0 -2.038214 -1.194682 -0.483917 23 1 0 -1.081479 -1.394148 -2.302683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464653 0.000000 3 H 1.087577 2.185026 0.000000 4 H 2.185414 1.084705 2.459861 0.000000 5 C 2.491304 2.887642 3.495976 3.961819 0.000000 6 H 3.059028 3.402700 4.007533 4.398051 1.112714 7 H 3.325778 3.854213 4.236012 4.936259 1.108109 8 C 2.889405 2.490932 3.965176 3.490734 1.540672 9 H 3.413255 3.066470 4.408920 4.007908 2.184364 10 H 3.854219 3.323947 4.938796 4.229823 2.173621 11 C 3.745496 3.668815 3.891003 3.616609 4.746158 12 C 4.140303 4.242866 4.700820 4.723202 3.809692 13 C 4.309704 3.940924 4.964065 4.285487 4.057671 14 H 2.925063 2.904660 2.922175 2.747739 4.430369 15 H 4.919878 4.328679 5.691122 4.695864 4.331080 16 H 4.734021 4.656354 4.723510 4.441468 5.839557 17 C 2.439504 1.342018 3.385256 2.127084 2.546796 18 H 3.445465 2.130227 4.301894 2.497733 3.501479 19 C 1.341761 2.439720 2.131349 3.385390 1.505197 20 H 2.132604 3.447758 2.505325 4.305137 2.206092 21 O 4.132436 3.592236 4.573254 3.579259 4.656495 22 O 3.819159 4.144985 4.061411 4.431996 4.276405 23 H 4.600076 4.908834 5.191213 5.529867 3.820081 6 7 8 9 10 6 H 0.000000 7 H 1.774806 0.000000 8 C 2.182263 2.174689 0.000000 9 H 3.051660 2.357978 1.112135 0.000000 10 H 2.354303 2.660109 1.108881 1.771562 0.000000 11 C 4.309533 5.788880 5.044784 6.062096 5.324000 12 C 2.927799 4.672445 4.381178 5.474772 4.337574 13 C 3.318813 5.025669 4.134183 5.241115 3.939864 14 H 4.248801 5.479476 4.691889 5.605333 5.179307 15 H 3.611241 5.234609 4.116039 5.178113 3.661486 16 H 5.363398 6.868901 6.138608 7.154080 6.383731 17 C 3.056658 3.444417 1.501966 2.127322 2.151981 18 H 3.897405 4.337694 2.201705 2.646092 2.440472 19 C 2.128962 2.153039 2.549634 3.063785 3.447033 20 H 2.652414 2.441539 3.505013 3.904515 4.341142 21 O 4.170317 5.728904 4.583000 5.633703 4.613833 22 O 3.625637 5.183189 4.963729 6.005469 5.194570 23 H 2.793707 4.479601 4.638178 5.679701 4.531142 11 12 13 14 15 11 C 0.000000 12 C 2.289343 0.000000 13 C 2.289017 1.345732 0.000000 14 H 1.095205 2.969872 2.969347 0.000000 15 H 3.260434 2.246044 1.068170 3.869543 0.000000 16 H 1.104914 3.028064 3.027823 1.867781 3.936123 17 C 4.311055 4.333166 3.828353 3.812601 3.895245 18 H 4.755184 4.872758 4.090238 4.347317 3.925367 19 C 4.279233 3.950762 4.370909 3.712267 4.932011 20 H 4.803720 4.378384 5.057021 4.272100 5.705576 21 O 1.458888 2.260750 1.403281 2.083298 2.065176 22 O 1.459433 1.402340 2.259638 2.084075 3.321134 23 H 3.260392 1.066867 2.244120 3.871446 2.898652 16 17 18 19 20 16 H 0.000000 17 C 5.345060 0.000000 18 H 5.703997 1.087093 0.000000 19 C 5.318338 2.840791 3.926254 0.000000 20 H 5.762041 3.927440 5.013300 1.088474 0.000000 21 O 2.090964 3.813130 3.980895 4.609301 5.351527 22 O 2.091954 4.655591 5.291536 3.895129 4.186163 23 H 3.934818 4.907615 5.527362 4.102799 4.336125 21 22 23 21 O 0.000000 22 O 2.333751 0.000000 23 H 3.320765 2.064713 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6900639 0.7135743 0.7052980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6916684107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000071 0.000075 0.000128 Rot= 1.000000 0.000063 -0.000127 -0.000031 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) = -0.571120727312E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414023 0.000258101 0.000394996 2 6 0.001355158 -0.000720378 -0.000196564 3 1 0.000291935 0.000064383 -0.000141573 4 1 -0.001089854 0.000356020 0.000676916 5 6 -0.000110810 -0.001168429 0.001846540 6 1 0.000219093 0.000063939 0.000691204 7 1 -0.000428577 0.000077462 -0.000090349 8 6 -0.000664840 0.000342895 -0.000684831 9 1 -0.000298135 -0.000326104 0.000089068 10 1 0.000201330 -0.000082733 0.000639800 11 6 -0.004195046 -0.000070090 -0.000637835 12 6 -0.000240336 0.000611260 -0.000127904 13 6 -0.000424049 0.000527765 0.000199744 14 1 0.001421292 -0.000156515 0.001150767 15 1 -0.000024132 -0.000201288 0.000131489 16 1 0.003786260 -0.000016647 -0.001427305 17 6 0.000351389 -0.000096401 -0.000512804 18 1 -0.000041649 0.000077988 -0.000124115 19 6 0.000475712 0.000382258 -0.002139970 20 1 0.000041402 0.000823758 -0.000178180 21 8 0.000101066 -0.000560108 -0.000215855 22 8 -0.000369865 0.000112156 0.000830887 23 1 0.000056680 -0.000299293 -0.000174127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195046 RMS 0.000917199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22922 NET REACTION COORDINATE UP TO THIS POINT = 19.47679 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041241 -0.675333 1.717970 2 6 0 0.959120 0.781894 1.608074 3 1 0 0.605885 -1.131078 2.603796 4 1 0 0.332663 1.299205 2.333546 5 6 0 2.223592 -0.774520 -0.470573 6 1 0 1.501381 -0.928831 -1.302813 7 1 0 3.149961 -1.307261 -0.766614 8 6 0 2.526964 0.729100 -0.326722 9 1 0 3.580612 0.868200 0.003872 10 1 0 2.455935 1.211946 -1.322472 11 6 0 -2.396469 -0.068301 0.366228 12 6 0 -1.423944 -0.645875 -1.623817 13 6 0 -1.419762 0.698068 -1.557597 14 1 0 -1.775336 -0.114319 1.275823 15 1 0 -1.079023 1.503949 -2.169911 16 1 0 -3.478735 -0.073111 0.497428 17 6 0 1.635147 1.436965 0.652032 18 1 0 1.596206 2.519239 0.553544 19 6 0 1.642632 -1.400053 0.761049 20 1 0 1.711937 -2.482860 0.813905 21 8 0 -2.029931 1.135603 -0.373409 22 8 0 -2.035486 -1.195483 -0.484629 23 1 0 -1.096469 -1.390461 -2.317161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463671 0.000000 3 H 1.087164 2.185338 0.000000 4 H 2.186280 1.089205 2.460481 0.000000 5 C 2.489481 2.888268 3.492257 3.967245 0.000000 6 H 3.066124 3.419633 4.013030 4.421895 1.112665 7 H 3.319516 3.847531 4.226467 4.933743 1.108878 8 C 2.891466 2.490855 3.967209 3.495283 1.540649 9 H 3.430603 3.074595 4.427835 4.020239 2.182918 10 H 3.848048 3.318660 4.932346 4.228755 2.173881 11 C 3.743467 3.677634 3.892343 3.631608 4.748046 12 C 4.152776 4.261765 4.714694 4.746549 3.827668 13 C 4.321123 3.960755 4.976567 4.309681 4.077274 14 H 2.905742 2.896694 2.909901 2.749634 4.413297 15 H 4.935626 4.352994 5.707062 4.723971 4.357343 16 H 4.720442 4.653936 4.715951 4.447621 5.826280 17 C 2.439417 1.341696 3.385796 2.131416 2.548956 18 H 3.445166 2.129854 4.302219 2.500686 3.505892 19 C 1.342605 2.438346 2.131410 3.387441 1.498566 20 H 2.129394 3.443263 2.500875 4.302990 2.197749 21 O 4.133456 3.603584 4.577021 3.596696 4.663740 22 O 3.819456 4.154166 4.064401 4.446764 4.279854 23 H 4.622066 4.934779 5.213550 5.559298 3.848646 6 7 8 9 10 6 H 0.000000 7 H 1.774411 0.000000 8 C 2.180209 2.174488 0.000000 9 H 3.043017 2.347709 1.113022 0.000000 10 H 2.344032 2.671526 1.108920 1.772640 0.000000 11 C 4.326597 5.794932 5.035496 6.060844 5.294956 12 C 2.956456 4.700301 4.379804 5.476073 4.312281 13 C 3.353325 5.052659 4.134327 5.241266 3.916679 14 H 4.248490 5.463809 4.667900 5.591904 5.139433 15 H 3.650858 5.268439 4.123212 5.180899 3.646827 16 H 5.364203 6.860068 6.114833 7.138911 6.339062 17 C 3.071857 3.440638 1.501456 2.128013 2.150114 18 H 3.917173 4.335790 2.201312 2.639306 2.442864 19 C 2.121680 2.148116 2.549232 3.077995 3.438758 20 H 2.634356 2.438849 3.504567 3.921442 4.332347 21 O 4.194740 5.740512 4.575229 5.629569 4.585798 22 O 3.640048 5.194311 4.954281 6.003164 5.164354 23 H 2.826806 4.521425 4.645821 5.688922 4.514588 11 12 13 14 15 11 C 0.000000 12 C 2.289034 0.000000 13 C 2.289625 1.345580 0.000000 14 H 1.102401 2.968829 2.968952 0.000000 15 H 3.261845 2.244757 1.067930 3.869977 0.000000 16 H 1.090200 3.008306 3.009521 1.873276 3.919238 17 C 4.312938 4.344623 3.841991 3.798288 3.915937 18 H 4.761502 4.886732 4.107267 4.338734 3.950300 19 C 4.271274 3.957304 4.376812 3.687900 4.942788 20 H 4.786388 4.376157 5.054687 4.240805 5.708525 21 O 1.459725 2.259294 1.402158 2.084968 2.065750 22 O 1.457672 1.404921 2.261839 2.082255 3.322940 23 H 3.261699 1.068818 2.245753 3.872846 2.898205 16 17 18 19 20 16 H 0.000000 17 C 5.334418 0.000000 18 H 5.698987 1.087443 0.000000 19 C 5.297043 2.839122 3.925055 0.000000 20 H 5.731502 3.923918 5.010207 1.086310 0.000000 21 O 2.078071 3.817741 3.990309 4.604809 5.338967 22 O 2.075361 4.657824 5.297749 3.888716 4.169737 23 H 3.915675 4.926679 5.547720 4.120454 4.345579 21 22 23 21 O 0.000000 22 O 2.333745 0.000000 23 H 3.321223 2.068319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6877725 0.7124577 0.7044818 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6231685022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000188 -0.000118 -0.000247 Rot= 1.000000 0.000035 -0.000048 -0.000021 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) = -0.571235511587E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408853 -0.000182186 -0.000094448 2 6 -0.000616521 0.000382852 0.001237302 3 1 -0.000073992 0.000056690 -0.000164405 4 1 0.000461527 -0.000420251 -0.000751193 5 6 0.000782311 0.000248939 -0.001657608 6 1 0.000093555 0.000018157 0.000118790 7 1 -0.000461268 0.000148451 -0.000099853 8 6 0.000147756 0.000567653 -0.000407723 9 1 -0.000685208 -0.000162208 -0.000012540 10 1 0.000284089 -0.000104336 0.000596711 11 6 0.003874001 0.000201753 0.000568963 12 6 -0.000546239 -0.001047967 0.000006756 13 6 -0.000463441 -0.000168110 0.000029535 14 1 -0.001098408 0.000186745 -0.000811042 15 1 0.000033786 0.000017816 0.000178509 16 1 -0.002929469 0.000162083 0.000979622 17 6 0.000345373 0.000215863 -0.000217747 18 1 -0.000060391 -0.000048847 -0.000179940 19 6 -0.000864671 0.000042980 0.001909261 20 1 0.000081552 -0.000711073 -0.000006320 21 8 0.000280314 0.000304471 -0.000022239 22 8 0.001134736 -0.000104050 -0.001912343 23 1 -0.000128243 0.000394576 0.000711953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874001 RMS 0.000832999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22014 NET REACTION COORDINATE UP TO THIS POINT = 19.69693 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047782 -0.671186 1.725753 2 6 0 0.962671 0.785990 1.611188 3 1 0 0.617163 -1.123215 2.615389 4 1 0 0.336831 1.304478 2.333376 5 6 0 2.214608 -0.774368 -0.471715 6 1 0 1.481290 -0.920416 -1.294229 7 1 0 3.132002 -1.312287 -0.780385 8 6 0 2.530448 0.725752 -0.323345 9 1 0 3.581153 0.853135 0.017065 10 1 0 2.473720 1.211833 -1.316830 11 6 0 -2.385996 -0.072736 0.368395 12 6 0 -1.433129 -0.644518 -1.634092 13 6 0 -1.427896 0.699518 -1.562168 14 1 0 -1.759279 -0.123115 1.270758 15 1 0 -1.091947 1.508327 -2.173252 16 1 0 -3.473888 -0.076645 0.519498 17 6 0 1.638016 1.438001 0.652101 18 1 0 1.597487 2.519434 0.547379 19 6 0 1.643367 -1.399261 0.768593 20 1 0 1.715257 -2.482931 0.822760 21 8 0 -2.029394 1.133697 -0.371310 22 8 0 -2.036735 -1.197390 -0.494553 23 1 0 -1.109553 -1.385932 -2.330466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464149 0.000000 3 H 1.086838 2.184688 0.000000 4 H 2.185842 1.087226 2.460043 0.000000 5 C 2.490179 2.888001 3.493385 3.964364 0.000000 6 H 3.061101 3.409141 4.009110 4.406752 1.111582 7 H 3.322004 3.850764 4.229828 4.935174 1.107359 8 C 2.889383 2.490777 3.964278 3.493572 1.540172 9 H 3.414841 3.066299 4.409364 4.011812 2.180623 10 H 3.851801 3.322334 4.935748 4.230708 2.174018 11 C 3.740507 3.673624 3.895054 3.629278 4.729019 12 C 4.176623 4.279959 4.742461 4.761528 3.830661 13 C 4.337999 3.973975 4.995659 4.319202 4.077900 14 H 2.896030 2.889875 2.907870 2.749701 4.387723 15 H 4.952874 4.366373 5.725134 4.732089 4.363397 16 H 4.717418 4.649622 4.714315 4.440635 5.816211 17 C 2.439216 1.342035 3.384741 2.130164 2.547547 18 H 3.445402 2.130612 4.301929 2.501031 3.502645 19 C 1.342002 2.438983 2.130717 3.386117 1.501723 20 H 2.131512 3.445846 2.503630 4.304241 2.200956 21 O 4.138150 3.606058 4.584570 3.597710 4.654283 22 O 3.836781 4.167059 4.089060 4.459859 4.272398 23 H 4.649502 4.954594 5.245194 5.575103 3.857333 6 7 8 9 10 6 H 0.000000 7 H 1.772695 0.000000 8 C 2.180188 2.173558 0.000000 9 H 3.045390 2.350896 1.111794 0.000000 10 H 2.352002 2.663135 1.107477 1.770409 0.000000 11 C 4.294040 5.771003 5.028669 6.048763 5.301598 12 C 2.947111 4.692030 4.393818 5.487468 4.337068 13 C 3.340560 5.044919 4.147754 5.254346 3.942749 14 H 4.209054 5.435617 4.654406 5.571806 5.137702 15 H 3.645960 5.266658 4.142020 5.202368 3.679042 16 H 5.343720 6.845019 6.116067 7.133760 6.356597 17 C 3.061845 3.442105 1.501741 2.126292 2.150870 18 H 3.903536 4.335871 2.201334 2.644375 2.439853 19 C 2.123864 2.150100 2.548514 3.064816 3.443297 20 H 2.641560 2.438780 3.503391 3.906412 4.336404 21 O 4.170859 5.726271 4.578306 5.630967 4.601973 22 O 3.618383 5.177909 4.958523 6.002255 5.179257 23 H 2.828951 4.516521 4.662334 5.703249 4.540451 11 12 13 14 15 11 C 0.000000 12 C 2.290162 0.000000 13 C 2.289411 1.345969 0.000000 14 H 1.099805 2.969240 2.968502 0.000000 15 H 3.261026 2.245404 1.067922 3.868868 0.000000 16 H 1.098343 3.020782 3.020239 1.872548 3.928954 17 C 4.307608 4.358382 3.853331 3.789648 3.929411 18 H 4.755997 4.894286 4.112812 4.332922 3.956921 19 C 4.260938 3.975847 4.389758 3.668612 4.958878 20 H 4.778678 4.396387 5.069051 4.223959 5.725961 21 O 1.459386 2.261017 1.403016 2.085408 2.065466 22 O 1.459969 1.403053 2.260254 2.085035 3.321379 23 H 3.261540 1.067396 2.245156 3.871132 2.898580 16 17 18 19 20 16 H 0.000000 17 C 5.333226 0.000000 18 H 5.697301 1.087247 0.000000 19 C 5.291282 2.839658 3.925202 0.000000 20 H 5.727950 3.925405 5.011324 1.087402 0.000000 21 O 2.084473 3.819669 3.989802 4.604827 5.341181 22 O 2.085612 4.665179 5.301695 3.896080 4.179159 23 H 3.927672 4.941604 5.555353 4.145228 4.373305 21 22 23 21 O 0.000000 22 O 2.334354 0.000000 23 H 3.321586 2.065379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6857277 0.7109659 0.7034559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5100769581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000055 -0.000013 0.000337 Rot= 1.000000 0.000018 -0.000092 0.000055 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) = -0.572081722486E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024613 0.000139053 0.000211015 2 6 0.000258899 0.000010388 0.000268836 3 1 -0.000068149 -0.000060435 0.000058834 4 1 -0.000085689 -0.000039698 -0.000095177 5 6 -0.000098549 -0.000336800 0.000259716 6 1 -0.000255212 -0.000019850 -0.000114048 7 1 0.000043404 -0.000172355 -0.000210866 8 6 -0.000154131 0.000388609 0.000170115 9 1 0.000058958 -0.000015054 0.000143671 10 1 0.000092341 0.000092930 0.000026906 11 6 -0.000177714 -0.000253877 -0.000283159 12 6 -0.000489323 0.000482810 0.000173121 13 6 -0.000524550 -0.000018739 0.000117729 14 1 -0.000122402 0.000011129 -0.000306313 15 1 0.000040397 -0.000047053 0.000130684 16 1 0.000926446 -0.000041957 -0.000285431 17 6 0.000034775 0.000024129 -0.000247443 18 1 -0.000064317 0.000008566 -0.000075013 19 6 0.000036212 -0.000010566 -0.000147875 20 1 0.000012599 0.000040070 0.000030415 21 8 0.000381617 -0.000532954 -0.000207975 22 8 0.000072446 0.000397137 0.000335340 23 1 0.000057331 -0.000045483 0.000046920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926446 RMS 0.000232160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22919 NET REACTION COORDINATE UP TO THIS POINT = 19.92612 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053478 -0.669473 1.728894 2 6 0 0.962738 0.786950 1.608434 3 1 0 0.633062 -1.119214 2.624870 4 1 0 0.325952 1.304895 2.322398 5 6 0 2.201424 -0.771332 -0.476447 6 1 0 1.442092 -0.892208 -1.283183 7 1 0 3.102220 -1.319602 -0.818086 8 6 0 2.540552 0.722534 -0.313736 9 1 0 3.585505 0.824052 0.057335 10 1 0 2.521538 1.218195 -1.303378 11 6 0 -2.386980 -0.075450 0.366457 12 6 0 -1.436109 -0.643267 -1.636335 13 6 0 -1.431667 0.700060 -1.564706 14 1 0 -1.762731 -0.124337 1.269057 15 1 0 -1.095948 1.508900 -2.175692 16 1 0 -3.469521 -0.081124 0.510178 17 6 0 1.638645 1.438713 0.650153 18 1 0 1.591965 2.518777 0.538178 19 6 0 1.646809 -1.398171 0.769513 20 1 0 1.726629 -2.480443 0.828587 21 8 0 -2.029689 1.131983 -0.371976 22 8 0 -2.034789 -1.198226 -0.492270 23 1 0 -1.115035 -1.384926 -2.335278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464210 0.000000 3 H 1.087102 2.185244 0.000000 4 H 2.186245 1.087891 2.462136 0.000000 5 C 2.488310 2.882589 3.492700 3.957480 0.000000 6 H 3.045200 3.377988 3.997367 4.367293 1.114459 7 H 3.332735 3.860433 4.241561 4.945532 1.108490 8 C 2.884686 2.487647 3.958025 3.491819 1.540493 9 H 3.381699 3.047325 4.368689 3.998300 2.178497 10 H 3.861757 3.330838 4.945802 4.239619 2.178189 11 C 3.747779 3.675167 3.912867 3.618157 4.716800 12 C 4.186107 4.281181 4.760868 4.750975 3.820129 13 C 4.347340 3.976121 5.012526 4.308669 4.068004 14 H 2.905108 2.893752 2.927086 2.741318 4.379488 15 H 4.960960 4.367952 5.739499 4.721888 4.354257 16 H 4.721116 4.648078 4.730828 4.428409 5.797364 17 C 2.439375 1.341621 3.384331 2.130134 2.543669 18 H 3.445680 2.130868 4.302181 2.501947 3.496530 19 C 1.342928 2.438544 2.132569 3.385658 1.500980 20 H 2.131502 3.444931 2.505088 4.303737 2.202182 21 O 4.143044 3.604954 4.597741 3.583099 4.640673 22 O 3.840643 4.164018 4.103685 4.445342 4.257698 23 H 4.661740 4.958533 5.265882 5.568261 3.851059 6 7 8 9 10 6 H 0.000000 7 H 1.776234 0.000000 8 C 2.180329 2.177191 0.000000 9 H 3.055610 2.365412 1.113519 0.000000 10 H 2.370530 2.648229 1.106993 1.771698 0.000000 11 C 4.248553 5.751728 5.037859 6.047747 5.343727 12 C 2.910452 4.660836 4.407779 5.498922 4.386214 13 C 3.297433 5.019224 4.164608 5.274316 3.995571 14 H 4.168267 5.427022 4.662689 5.565190 5.174435 15 H 3.606042 5.241005 4.160455 5.231771 3.732512 16 H 5.291308 6.818056 6.119288 7.127257 6.392965 17 C 3.034735 3.450519 1.501810 2.125913 2.155090 18 H 3.869708 4.342059 2.202740 2.660358 2.438637 19 C 2.124022 2.155195 2.543540 3.033812 3.450710 20 H 2.657635 2.439536 3.496632 3.869100 4.342474 21 O 4.120791 5.704891 4.588916 5.639994 4.646355 22 O 3.578812 5.148762 4.965374 5.998281 5.220834 23 H 2.808661 4.482342 4.678818 5.718327 4.589741 11 12 13 14 15 11 C 0.000000 12 C 2.288614 0.000000 13 C 2.289854 1.345243 0.000000 14 H 1.098528 2.969390 2.969756 0.000000 15 H 3.261817 2.244646 1.067817 3.870188 0.000000 16 H 1.092054 3.009699 3.011352 1.868394 3.921214 17 C 4.310317 4.360824 3.857205 3.794144 3.932979 18 H 4.753052 4.888380 4.107579 4.332923 3.950926 19 C 4.264211 3.982758 4.396381 3.673848 4.964676 20 H 4.787414 4.410665 5.081170 4.233306 5.736505 21 O 1.459738 2.258861 1.402424 2.083890 2.065752 22 O 1.456735 1.405448 2.262159 2.080752 3.323230 23 H 3.260667 1.068488 2.245263 3.872961 2.898286 16 17 18 19 20 16 H 0.000000 17 C 5.331309 0.000000 18 H 5.690247 1.086855 0.000000 19 C 5.289489 2.839406 3.924157 0.000000 20 H 5.732197 3.924203 5.009458 1.086818 0.000000 21 O 2.079168 3.820407 3.983461 4.606660 5.347981 22 O 2.076360 4.663979 5.294457 3.896952 4.187721 23 H 3.916647 4.946564 5.551892 4.155440 4.391498 21 22 23 21 O 0.000000 22 O 2.333317 0.000000 23 H 3.320539 2.068208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6885351 0.7103825 0.7029584 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5573008956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000165 0.000014 0.000038 Rot= 1.000000 -0.000064 0.000039 0.000064 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) = -0.572210425012E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775597 -0.000323964 -0.000139085 2 6 -0.000961601 0.000060578 0.000779694 3 1 -0.000042871 -0.000023147 -0.000222828 4 1 0.000261155 -0.000175943 -0.000115026 5 6 -0.000763454 0.000078857 -0.001535060 6 1 0.000678475 -0.000083743 0.000624901 7 1 -0.000668802 0.000335731 0.000294402 8 6 0.001278662 -0.000198549 0.000777674 9 1 -0.000402496 0.000207846 -0.000246845 10 1 -0.000199374 -0.000175770 0.000171427 11 6 0.001715795 0.000574222 -0.000170738 12 6 -0.000533030 -0.001471033 0.000230902 13 6 -0.000527559 0.000144518 0.000426947 14 1 0.000197675 0.000113512 0.000491081 15 1 -0.000026493 0.000071145 0.000071735 16 1 -0.002271414 0.000160420 0.000643622 17 6 0.000264527 0.000199853 -0.000908562 18 1 0.000011511 0.000089117 -0.000036211 19 6 -0.000372341 0.000232417 0.000952017 20 1 -0.000020346 -0.000165277 -0.000112670 21 8 0.000410646 0.000344842 -0.000145439 22 8 0.001332404 -0.000251135 -0.002380951 23 1 -0.000136667 0.000255506 0.000549011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380951 RMS 0.000680968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25056 NET REACTION COORDINATE UP TO THIS POINT = 20.17668 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060437 -0.665444 1.735099 2 6 0 0.962458 0.790735 1.608784 3 1 0 0.646450 -1.113175 2.634814 4 1 0 0.324141 1.308911 2.319176 5 6 0 2.189679 -0.769977 -0.478940 6 1 0 1.419074 -0.878840 -1.273744 7 1 0 3.078218 -1.326279 -0.835311 8 6 0 2.548446 0.719106 -0.306222 9 1 0 3.587661 0.809068 0.079736 10 1 0 2.547863 1.217511 -1.294816 11 6 0 -2.377457 -0.078454 0.368879 12 6 0 -1.443221 -0.643685 -1.643281 13 6 0 -1.436757 0.700249 -1.565998 14 1 0 -1.739129 -0.132968 1.266061 15 1 0 -1.105245 1.511531 -2.176509 16 1 0 -3.464634 -0.082202 0.531555 17 6 0 1.638488 1.439484 0.646803 18 1 0 1.588555 2.518915 0.527598 19 6 0 1.646358 -1.396357 0.773869 20 1 0 1.728962 -2.478561 0.833564 21 8 0 -2.027555 1.130264 -0.369086 22 8 0 -2.036671 -1.200210 -0.502310 23 1 0 -1.124732 -1.382798 -2.344255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464928 0.000000 3 H 1.086893 2.185743 0.000000 4 H 2.186632 1.086560 2.463739 0.000000 5 C 2.487586 2.881056 3.492106 3.953664 0.000000 6 H 3.037646 3.362283 3.991076 4.346747 1.112384 7 H 3.333939 3.864167 4.242720 4.947722 1.107236 8 C 2.880649 2.487516 3.952788 3.491148 1.541400 9 H 3.361737 3.038094 4.344441 3.989424 2.181709 10 H 3.865015 3.335647 4.948683 4.244318 2.178086 11 C 3.745694 3.667136 3.917795 3.609303 4.696353 12 C 4.205023 4.291943 4.784270 4.757863 3.817015 13 C 4.358708 3.980410 5.027433 4.308806 4.061318 14 H 2.888095 2.875632 2.919807 2.728580 4.345842 15 H 4.972934 4.373029 5.753811 4.721799 4.352418 16 H 4.718575 4.639137 4.731555 4.414250 5.784928 17 C 2.439109 1.342870 3.384139 2.131053 2.540242 18 H 3.446318 2.132502 4.303487 2.504517 3.491601 19 C 1.342199 2.438888 2.131461 3.384480 1.502358 20 H 2.132389 3.446272 2.506115 4.304127 2.203222 21 O 4.145824 3.601032 4.605077 3.576191 4.626883 22 O 3.857984 4.173170 4.128953 4.453078 4.248256 23 H 4.683021 4.970627 5.291589 5.576031 3.852308 6 7 8 9 10 6 H 0.000000 7 H 1.773467 0.000000 8 C 2.182891 2.178117 0.000000 9 H 3.063284 2.378350 1.112216 0.000000 10 H 2.381029 2.638805 1.107126 1.771271 0.000000 11 C 4.213368 5.724642 5.035512 6.037709 5.357815 12 C 2.895615 4.643507 4.424740 5.512626 4.417491 13 C 3.276386 5.002571 4.179621 5.288200 4.027195 14 H 4.120822 5.389488 4.645578 5.538004 5.173025 15 H 3.591802 5.230042 4.180355 5.254280 3.769486 16 H 5.267290 6.798894 6.123814 7.122736 6.416776 17 C 3.018488 3.452380 1.501740 2.125622 2.155486 18 H 3.849454 4.343055 2.203623 2.668442 2.436209 19 C 2.124194 2.155132 2.540776 3.019003 3.453184 20 H 2.663810 2.435854 3.492240 3.851171 4.342989 21 O 4.090740 5.685146 4.594865 5.642274 4.668944 22 O 3.555356 5.127267 4.974487 6.000756 5.243223 23 H 2.805515 4.465971 4.697214 5.734689 4.620702 11 12 13 14 15 11 C 0.000000 12 C 2.289338 0.000000 13 C 2.288022 1.346170 0.000000 14 H 1.102438 2.968613 2.967531 0.000000 15 H 3.259689 2.245777 1.068083 3.867489 0.000000 16 H 1.099287 3.021802 3.020637 1.876019 3.929417 17 C 4.302230 4.368181 3.860063 3.776821 3.937556 18 H 4.743497 4.889419 4.104047 4.318714 3.947604 19 C 4.253466 3.994324 4.401856 3.646906 4.973114 20 H 4.779029 4.423152 5.087682 4.209099 5.745790 21 O 1.458775 2.260954 1.402338 2.086301 2.064654 22 O 1.460630 1.401327 2.258998 2.086785 3.320246 23 H 3.260633 1.067281 2.245469 3.869618 2.899251 16 17 18 19 20 16 H 0.000000 17 C 5.326412 0.000000 18 H 5.683357 1.087140 0.000000 19 C 5.282799 2.838698 3.923435 0.000000 20 H 5.727756 3.923537 5.008801 1.086992 0.000000 21 O 2.084809 3.816741 3.976009 4.603020 5.346158 22 O 2.087558 4.668536 5.294795 3.902795 4.195084 23 H 3.928992 4.954502 5.552732 4.171550 4.409400 21 22 23 21 O 0.000000 22 O 2.334296 0.000000 23 H 3.321425 2.063428 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6888752 0.7098520 0.7025553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5424578999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000016 -0.000012 0.000388 Rot= 1.000000 0.000008 -0.000076 0.000056 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) = -0.572605113894E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112265 0.000276490 0.000315608 2 6 0.000451852 0.000077685 -0.000627757 3 1 0.000014956 0.000010496 0.000004411 4 1 -0.000104693 0.000067832 0.000115295 5 6 -0.000100342 0.000363686 0.000207895 6 1 0.000083301 0.000159632 0.000014639 7 1 -0.000126332 0.000209388 0.000098925 8 6 -0.000032355 -0.000636501 -0.000204443 9 1 0.000024644 -0.000061108 -0.000109680 10 1 -0.000110098 -0.000170798 0.000202080 11 6 0.000043028 -0.000624546 0.000820238 12 6 -0.000043480 0.000950893 -0.000467625 13 6 -0.000185341 0.000088616 -0.000503954 14 1 -0.000902575 0.000015023 -0.001237184 15 1 0.000027120 -0.000116716 0.000084589 16 1 0.001479913 -0.000133790 -0.000383645 17 6 -0.000247339 0.000019108 0.000536556 18 1 -0.000062894 -0.000155408 0.000001637 19 6 0.000226382 -0.000112083 -0.000247446 20 1 -0.000056332 0.000008616 -0.000001851 21 8 0.000226282 -0.000371755 0.000027631 22 8 -0.000554447 0.000178838 0.001534952 23 1 0.000061016 -0.000043599 -0.000180871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534952 RMS 0.000422108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23194 NET REACTION COORDINATE UP TO THIS POINT = 20.40862 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066176 -0.662780 1.742512 2 6 0 0.966311 0.793143 1.611693 3 1 0 0.663530 -1.107463 2.649444 4 1 0 0.328567 1.312245 2.322006 5 6 0 2.178564 -0.768933 -0.479095 6 1 0 1.396776 -0.865389 -1.265055 7 1 0 3.057560 -1.330470 -0.849470 8 6 0 2.550589 0.715102 -0.301773 9 1 0 3.588107 0.792796 0.092803 10 1 0 2.562837 1.215074 -1.288293 11 6 0 -2.367897 -0.083714 0.369407 12 6 0 -1.452958 -0.639958 -1.654757 13 6 0 -1.447691 0.703137 -1.575391 14 1 0 -1.733267 -0.136708 1.259274 15 1 0 -1.123235 1.516109 -2.187446 16 1 0 -3.449567 -0.091459 0.533587 17 6 0 1.640433 1.440440 0.648390 18 1 0 1.587683 2.518401 0.523443 19 6 0 1.646065 -1.396115 0.778574 20 1 0 1.730081 -2.477917 0.840733 21 8 0 -2.025109 1.128262 -0.369208 22 8 0 -2.030992 -1.201539 -0.502496 23 1 0 -1.145598 -1.376784 -2.365009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465195 0.000000 3 H 1.087378 2.186528 0.000000 4 H 2.186459 1.086614 2.464630 0.000000 5 C 2.486808 2.877678 3.492518 3.949678 0.000000 6 H 3.032459 3.348388 3.989931 4.330146 1.112757 7 H 3.336134 3.865277 4.245410 4.948696 1.106857 8 C 2.877698 2.485433 3.948723 3.489724 1.540197 9 H 3.346697 3.029990 4.324413 3.982935 2.180110 10 H 3.866796 3.337190 4.950487 4.246841 2.176868 11 C 3.743473 3.664573 3.928890 3.610022 4.675446 12 C 4.229420 4.310027 4.819152 4.774889 3.819263 13 C 4.381066 3.999126 5.058138 4.326177 4.064306 14 H 2.889144 2.876898 2.935911 2.734963 4.327131 15 H 4.998564 4.395718 5.785426 4.741776 4.363686 16 H 4.709548 4.630854 4.735682 4.409436 5.758503 17 C 2.439346 1.342157 3.383839 2.130356 2.538137 18 H 3.446449 2.132348 4.303583 2.504998 3.487233 19 C 1.342843 2.439058 2.132803 3.384257 1.502879 20 H 2.132768 3.446383 2.507411 4.303921 2.205382 21 O 4.150089 3.603452 4.619470 3.579982 4.613274 22 O 3.863001 4.175210 4.147774 4.456954 4.231792 23 H 4.719478 4.998289 5.337622 5.601084 3.869911 6 7 8 9 10 6 H 0.000000 7 H 1.774038 0.000000 8 C 2.181088 2.177465 0.000000 9 H 3.065173 2.382775 1.112732 0.000000 10 H 2.385071 2.630040 1.106048 1.771136 0.000000 11 C 4.177948 5.698740 5.027931 6.026505 5.361619 12 C 2.885077 4.633580 4.437920 5.524408 4.438699 13 C 3.263063 4.995979 4.196246 5.305674 4.053251 14 H 4.086610 5.368788 4.638304 5.526450 5.174353 15 H 3.587868 5.231848 4.206465 5.283887 3.806077 16 H 5.226962 6.766882 6.111484 7.106691 6.416797 17 C 3.006241 3.453950 1.502434 2.126394 2.156933 18 H 3.832128 4.342722 2.204554 2.676726 2.435564 19 C 2.126084 2.155726 2.538218 3.005519 3.454088 20 H 2.673141 2.436313 3.489115 3.835261 4.343319 21 O 4.060356 5.666528 4.594808 5.642180 4.679905 22 O 3.527618 5.101997 4.970381 5.992164 5.249835 23 H 2.816930 4.468282 4.721729 5.758115 4.650757 11 12 13 14 15 11 C 0.000000 12 C 2.289926 0.000000 13 C 2.290885 1.345448 0.000000 14 H 1.094270 2.970423 2.970223 0.000000 15 H 3.262838 2.245238 1.068084 3.870894 0.000000 16 H 1.094087 3.012665 3.014413 1.863962 3.924298 17 C 4.297393 4.381964 3.876252 3.773914 3.960499 18 H 4.737229 4.895435 4.112637 4.315062 3.962649 19 C 4.242842 4.012084 4.418070 3.638277 4.994731 20 H 4.769463 4.442668 5.104410 4.201335 5.767453 21 O 1.460116 2.259778 1.403219 2.082612 2.066347 22 O 1.457139 1.406130 2.262551 2.079986 3.323956 23 H 3.262372 1.068569 2.245179 3.875380 2.898423 16 17 18 19 20 16 H 0.000000 17 C 5.316766 0.000000 18 H 5.673215 1.086460 0.000000 19 C 5.265702 2.839546 3.923256 0.000000 20 H 5.711241 3.924099 5.008408 1.086839 0.000000 21 O 2.081307 3.816957 3.972604 4.600805 5.345085 22 O 2.078004 4.667329 5.290115 3.898686 4.192741 23 H 3.919463 4.977880 5.566547 4.204268 4.445088 21 22 23 21 O 0.000000 22 O 2.333618 0.000000 23 H 3.321448 2.069682 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6873991 0.7089049 0.7022242 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5033045458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000271 -0.000023 -0.000011 Rot= 1.000000 -0.000018 -0.000060 0.000045 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) = -0.572684609531E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491588 -0.000099308 0.000116615 2 6 -0.000081736 -0.000290211 0.000320762 3 1 -0.000058990 0.000107461 -0.000375476 4 1 -0.000195583 0.000057785 0.000110223 5 6 -0.000541906 -0.000291984 0.000236802 6 1 0.000133006 -0.000048007 0.000172033 7 1 -0.000044070 0.000113176 0.000037646 8 6 0.000376454 -0.000152570 0.000422734 9 1 -0.000113938 0.000080095 -0.000183705 10 1 -0.000165250 0.000107178 -0.000138458 11 6 -0.000256223 0.000683615 -0.001807565 12 6 -0.000834797 -0.001092867 0.000731163 13 6 -0.000793156 0.000045715 0.000911436 14 1 0.001593331 -0.000018460 0.001896250 15 1 -0.000081470 -0.000051724 0.000158448 16 1 -0.001454480 0.000208749 0.000263958 17 6 0.000245030 -0.000134899 -0.000474525 18 1 0.000034984 0.000100526 0.000058113 19 6 -0.000247657 0.000440036 0.000127895 20 1 0.000005282 0.000069260 -0.000119924 21 8 0.000634423 -0.000096034 -0.000515159 22 8 0.001501629 0.000040771 -0.002654205 23 1 -0.000146472 0.000221696 0.000704940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654205 RMS 0.000646785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23909 NET REACTION COORDINATE UP TO THIS POINT = 20.64771 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072991 -0.658817 1.750207 2 6 0 0.970361 0.796371 1.615336 3 1 0 0.674955 -1.100495 2.659322 4 1 0 0.329459 1.316934 2.323246 5 6 0 2.168747 -0.768481 -0.478022 6 1 0 1.375340 -0.854584 -1.255128 7 1 0 3.039281 -1.334887 -0.862282 8 6 0 2.553980 0.711804 -0.297771 9 1 0 3.589737 0.778693 0.103323 10 1 0 2.576092 1.214213 -1.283227 11 6 0 -2.357060 -0.087022 0.369490 12 6 0 -1.462158 -0.639435 -1.661684 13 6 0 -1.456406 0.703776 -1.578216 14 1 0 -1.693343 -0.145985 1.253203 15 1 0 -1.140106 1.518338 -2.192108 16 1 0 -3.440238 -0.094622 0.555868 17 6 0 1.642724 1.441068 0.648330 18 1 0 1.588422 2.518759 0.519187 19 6 0 1.644802 -1.393715 0.783004 20 1 0 1.729237 -2.475318 0.845422 21 8 0 -2.023418 1.126249 -0.368493 22 8 0 -2.031700 -1.203395 -0.513109 23 1 0 -1.161783 -1.373433 -2.376043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465024 0.000000 3 H 1.086278 2.185239 0.000000 4 H 2.187420 1.087602 2.465011 0.000000 5 C 2.485501 2.875246 3.490641 3.947029 0.000000 6 H 3.026843 3.336049 3.984210 4.314408 1.113912 7 H 3.338932 3.867982 4.248137 4.952058 1.107385 8 C 2.875091 2.484950 3.944561 3.490617 1.540175 9 H 3.333568 3.024505 4.308182 3.980851 2.179661 10 H 3.869015 3.339855 4.951352 4.250242 2.178385 11 C 3.741467 3.661180 3.932375 3.606333 4.654631 12 C 4.250688 4.326377 4.842614 4.787163 3.821148 13 C 4.396920 4.012049 5.074920 4.334360 4.064443 14 H 2.857029 2.848595 2.914978 2.716036 4.277894 15 H 5.017933 4.412701 5.804231 4.752747 4.372200 16 H 4.702553 4.622740 4.729811 4.396218 5.743146 17 C 2.438903 1.342687 3.382338 2.131998 2.535247 18 H 3.446458 2.133112 4.302744 2.506791 3.483842 19 C 1.342582 2.438057 2.132405 3.383799 1.501873 20 H 2.132832 3.445665 2.508362 4.304012 2.204079 21 O 4.154889 3.606536 4.626799 3.580202 4.601765 22 O 3.880498 4.188282 4.171437 4.469008 4.223048 23 H 4.746666 5.018485 5.366843 5.616511 3.880835 6 7 8 9 10 6 H 0.000000 7 H 1.775871 0.000000 8 C 2.181581 2.177874 0.000000 9 H 3.068637 2.388015 1.112719 0.000000 10 H 2.392177 2.624815 1.106358 1.771913 0.000000 11 C 4.142384 5.674058 5.020127 6.015372 5.362898 12 C 2.874538 4.624462 4.451456 5.536061 4.459450 13 C 3.248331 4.987977 4.209845 5.319468 4.075365 14 H 4.026245 5.318505 4.602290 5.485270 5.148950 15 H 3.582758 5.232266 4.229099 5.309189 3.837796 16 H 5.200677 6.747858 6.108165 7.098453 6.425850 17 C 2.994105 3.455177 1.502438 2.127588 2.157210 18 H 3.817465 4.343276 2.205631 2.684406 2.434344 19 C 2.125384 2.157544 2.535329 2.994010 3.455127 20 H 2.676627 2.435785 3.484944 3.821094 4.342919 21 O 4.032540 5.650836 4.596666 5.643661 4.690412 22 O 3.504309 5.084689 4.974215 5.992429 5.260195 23 H 2.821817 4.465636 4.740709 5.775452 4.675668 11 12 13 14 15 11 C 0.000000 12 C 2.287286 0.000000 13 C 2.286941 1.345815 0.000000 14 H 1.106772 2.965384 2.965664 0.000000 15 H 3.258825 2.245228 1.067904 3.866033 0.000000 16 H 1.099122 3.021119 3.021149 1.881637 3.929837 17 C 4.290814 4.393740 3.886607 3.743522 3.977211 18 H 4.730680 4.902695 4.118766 4.290644 3.974522 19 C 4.230053 4.024753 4.426322 3.594598 5.008698 20 H 4.756921 4.454329 5.111652 4.160064 5.780052 21 O 1.458754 2.259424 1.401219 2.087445 2.063866 22 O 1.459839 1.400590 2.258920 2.086255 3.319911 23 H 3.259063 1.067374 2.244578 3.867895 2.897696 16 17 18 19 20 16 H 0.000000 17 C 5.310688 0.000000 18 H 5.667321 1.086759 0.000000 19 C 5.253273 2.837981 3.921764 0.000000 20 H 5.698687 3.922297 5.006702 1.086687 0.000000 21 O 2.086229 3.817544 3.971454 4.596956 5.341095 22 O 2.087120 4.673705 5.293897 3.902922 4.196193 23 H 3.927190 4.993347 5.576302 4.225744 4.466541 21 22 23 21 O 0.000000 22 O 2.334143 0.000000 23 H 3.319802 2.063054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880344 0.7080013 0.7014986 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.4991842558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000040 -0.000003 0.000304 Rot= 1.000000 0.000006 -0.000127 0.000041 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) = -0.572743545306E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021378 0.000193563 -0.000040597 2 6 -0.000137833 0.000461073 0.000021426 3 1 -0.000106256 -0.000183160 0.000131242 4 1 0.000256964 -0.000159869 -0.000188060 5 6 -0.000482550 0.000033461 -0.000788050 6 1 0.000543171 -0.000046374 0.000376051 7 1 -0.000370669 0.000207850 0.000231427 8 6 0.000243748 -0.000087033 0.000209248 9 1 -0.000153264 0.000189237 -0.000193450 10 1 -0.000137531 -0.000092488 0.000004741 11 6 0.001424408 -0.000672306 0.002772681 12 6 -0.000039027 0.000263022 -0.001479885 13 6 -0.000078269 0.000415945 -0.000934738 14 1 -0.002328977 0.000227534 -0.002403147 15 1 0.000156452 -0.000012712 0.000012243 16 1 0.001613847 0.000008964 -0.000340609 17 6 0.000107421 -0.000019731 0.000237490 18 1 0.000020178 -0.000117122 0.000040852 19 6 0.000078060 -0.000249507 0.000318168 20 1 -0.000048957 -0.000069968 -0.000019928 21 8 -0.000208085 -0.000031139 0.000659551 22 8 -0.000637712 -0.000155104 0.001476836 23 1 0.000263505 -0.000104136 -0.000103493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772681 RMS 0.000693087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23302 NET REACTION COORDINATE UP TO THIS POINT = 20.88073 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074234 -0.655577 1.756071 2 6 0 0.974178 0.799875 1.620007 3 1 0 0.681161 -1.095347 2.668949 4 1 0 0.339787 1.322244 2.330487 5 6 0 2.161329 -0.769425 -0.476562 6 1 0 1.367567 -0.855909 -1.249605 7 1 0 3.028122 -1.338640 -0.861095 8 6 0 2.552578 0.710083 -0.297350 9 1 0 3.588906 0.775954 0.098269 10 1 0 2.571310 1.211054 -1.282823 11 6 0 -2.343658 -0.092075 0.373449 12 6 0 -1.472685 -0.637063 -1.675912 13 6 0 -1.466476 0.706173 -1.587079 14 1 0 -1.686700 -0.151139 1.247569 15 1 0 -1.157659 1.523548 -2.201392 16 1 0 -3.422240 -0.099900 0.564028 17 6 0 1.646456 1.442091 0.651266 18 1 0 1.594866 2.519621 0.521264 19 6 0 1.641663 -1.393286 0.788365 20 1 0 1.724369 -2.475104 0.852075 21 8 0 -2.019266 1.124152 -0.366315 22 8 0 -2.026950 -1.205211 -0.516535 23 1 0 -1.180301 -1.369141 -2.395959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465218 0.000000 3 H 1.086854 2.185865 0.000000 4 H 2.186583 1.086325 2.464922 0.000000 5 C 2.485837 2.875349 3.491613 3.946216 0.000000 6 H 3.026593 3.336323 3.985417 4.314828 1.111365 7 H 3.336736 3.866238 4.246013 4.949105 1.105985 8 C 2.875250 2.485089 3.944706 3.489515 1.540823 9 H 3.334840 3.025403 4.308729 3.979699 2.180964 10 H 3.867870 3.338610 4.950621 4.248301 2.177255 11 C 3.729768 3.654794 3.927519 3.609872 4.634245 12 C 4.273833 4.349139 4.871026 4.814060 3.829101 13 C 4.414320 4.031249 5.096232 4.357688 4.070823 14 H 2.852330 2.850159 2.918666 2.729509 4.261717 15 H 5.038993 4.435259 5.827529 4.777112 4.387304 16 H 4.684872 4.610117 4.717998 4.392689 5.719032 17 C 2.438902 1.342706 3.382519 2.131087 2.535329 18 H 3.446402 2.133077 4.302953 2.506436 3.483441 19 C 1.342626 2.438672 2.132587 3.383360 1.503096 20 H 2.133204 3.446446 2.508593 4.303791 2.205799 21 O 4.152313 3.607123 4.629396 3.588469 4.590769 22 O 3.883836 4.194276 4.182492 4.482746 4.211079 23 H 4.778227 5.047216 5.403081 5.647434 3.900030 6 7 8 9 10 6 H 0.000000 7 H 1.772403 0.000000 8 C 2.182515 2.177433 0.000000 9 H 3.068239 2.388800 1.111229 0.000000 10 H 2.392162 2.624399 1.105658 1.769810 0.000000 11 C 4.122006 5.651021 5.006651 6.002043 5.347737 12 C 2.880393 4.627462 4.462956 5.546534 4.463625 13 C 3.253580 4.990964 4.220925 5.329367 4.080587 14 H 4.007633 5.299638 4.593469 5.478358 5.137032 15 H 3.597844 5.244928 4.248877 5.327027 3.853133 16 H 5.177167 6.721058 6.090689 7.080976 6.407191 17 C 2.995312 3.453795 1.502253 2.126654 2.156254 18 H 3.818618 4.341810 2.204942 2.682442 2.433211 19 C 2.125376 2.155452 2.536278 2.995596 3.454946 20 H 2.676968 2.434394 3.486047 3.822839 4.343139 21 O 4.021378 5.637932 4.591075 5.638145 4.681979 22 O 3.490294 5.068558 4.968749 5.986722 5.250669 23 H 2.840627 4.479683 4.760432 5.793785 4.687330 11 12 13 14 15 11 C 0.000000 12 C 2.292485 0.000000 13 C 2.291357 1.346184 0.000000 14 H 1.095066 2.971307 2.969631 0.000000 15 H 3.262919 2.245798 1.068106 3.870374 0.000000 16 H 1.095317 3.017721 3.016956 1.865999 3.925743 17 C 4.283907 4.412219 3.904113 3.742177 4.000919 18 H 4.728084 4.919564 4.135881 4.292919 3.997676 19 C 4.212848 4.042734 4.439705 3.582149 5.028198 20 H 4.738856 4.471048 5.123620 4.146398 5.798186 21 O 1.460030 2.261786 1.403762 2.083648 2.066251 22 O 1.459947 1.405047 2.261323 2.083003 3.322730 23 H 3.264034 1.067658 2.245687 3.874954 2.899313 16 17 18 19 20 16 H 0.000000 17 C 5.298775 0.000000 18 H 5.659953 1.086569 0.000000 19 C 5.231280 2.838694 3.922292 0.000000 20 H 5.675575 3.923112 5.007343 1.086843 0.000000 21 O 2.081387 3.817600 3.974554 4.590553 5.334221 22 O 2.082345 4.676096 5.298014 3.898315 4.190241 23 H 3.924129 5.017884 5.597697 4.254877 4.495552 21 22 23 21 O 0.000000 22 O 2.334214 0.000000 23 H 3.322624 2.067830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6842509 0.7073536 0.7014482 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.4133454763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000204 0.000002 0.000025 Rot= 1.000000 0.000027 -0.000082 0.000040 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) = -0.573267000378E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197922 0.000025839 0.000182255 2 6 0.000484291 0.000050825 -0.000155782 3 1 -0.000125719 -0.000042130 -0.000142386 4 1 -0.000247890 0.000122173 0.000127473 5 6 0.000024635 -0.000006931 0.000965688 6 1 -0.000312728 0.000096948 -0.000308364 7 1 0.000298125 -0.000073980 -0.000130172 8 6 -0.000604948 -0.000538496 -0.000081644 9 1 0.000436050 0.000018553 0.000082488 10 1 -0.000120690 0.000143365 -0.000379113 11 6 -0.000258352 0.000052186 -0.002715457 12 6 -0.001059402 0.000551486 0.001347631 13 6 -0.000924049 -0.000394836 0.000833096 14 1 0.001392417 -0.000119666 0.001429046 15 1 -0.000002319 -0.000093709 0.000196738 16 1 -0.000709221 -0.000047475 0.000063516 17 6 -0.000096696 -0.000055517 0.000247013 18 1 0.000014454 0.000009744 0.000091113 19 6 -0.000114790 0.000200552 -0.000080684 20 1 -0.000000456 0.000104080 -0.000073430 21 8 0.000882771 -0.000626913 -0.000836097 22 8 0.000824033 0.000608041 -0.000964638 23 1 0.000022561 0.000015861 0.000301710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715457 RMS 0.000587216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23032 NET REACTION COORDINATE UP TO THIS POINT = 21.11105 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076542 -0.652834 1.763066 2 6 0 0.983388 0.802824 1.628521 3 1 0 0.681886 -1.090938 2.675870 4 1 0 0.356512 1.328751 2.344685 5 6 0 2.160246 -0.772461 -0.471585 6 1 0 1.367886 -0.865308 -1.247986 7 1 0 3.030684 -1.341558 -0.850398 8 6 0 2.545401 0.708661 -0.302515 9 1 0 3.588588 0.779128 0.075551 10 1 0 2.545175 1.205900 -1.290057 11 6 0 -2.333894 -0.096740 0.369033 12 6 0 -1.481455 -0.633405 -1.681475 13 6 0 -1.477060 0.708640 -1.591657 14 1 0 -1.653256 -0.158886 1.237356 15 1 0 -1.178652 1.527868 -2.209230 16 1 0 -3.412053 -0.109628 0.579102 17 6 0 1.651982 1.443066 0.656383 18 1 0 1.608109 2.521668 0.530979 19 6 0 1.638150 -1.392337 0.793160 20 1 0 1.714504 -2.474717 0.857002 21 8 0 -2.018859 1.122199 -0.367889 22 8 0 -2.024131 -1.206321 -0.522915 23 1 0 -1.200001 -1.361428 -2.411980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464828 0.000000 3 H 1.086692 2.184989 0.000000 4 H 2.187099 1.087412 2.463827 0.000000 5 C 2.486442 2.876971 3.491912 3.949674 0.000000 6 H 3.032567 3.347356 3.989755 4.329440 1.113218 7 H 3.335148 3.864561 4.244317 4.948768 1.106812 8 C 2.877125 2.485488 3.947407 3.490475 1.539692 9 H 3.347925 3.033042 4.325242 3.987151 2.178749 10 H 3.864367 3.334628 4.947311 4.244607 2.175311 11 C 3.726076 3.660586 3.924902 3.629533 4.621746 12 C 4.290524 4.369700 4.886291 4.841296 3.839942 13 C 4.430425 4.053668 5.109924 4.386492 4.083898 14 H 2.823500 2.833688 2.896710 2.734667 4.223713 15 H 5.061670 4.464128 5.846704 4.809835 4.411255 16 H 4.673792 4.610180 4.703163 4.403214 5.709099 17 C 2.438990 1.342378 3.382394 2.131120 2.537559 18 H 3.446457 2.132908 4.302251 2.505808 3.487302 19 C 1.342753 2.438292 2.133044 3.384397 1.502136 20 H 2.132418 3.445583 2.507873 4.303918 2.204882 21 O 4.156106 3.619550 4.632113 3.611524 4.589707 22 O 3.891816 4.208386 4.191428 4.507458 4.207123 23 H 4.807885 5.077088 5.431471 5.682046 3.924701 6 7 8 9 10 6 H 0.000000 7 H 1.774764 0.000000 8 C 2.181246 2.176941 0.000000 9 H 3.063892 2.380325 1.111817 0.000000 10 H 2.382789 2.630315 1.105660 1.770798 0.000000 11 C 4.112010 5.640504 4.990709 5.994087 5.315522 12 C 2.891441 4.642367 4.462986 5.548669 4.444097 13 C 3.269425 5.007248 4.223989 5.333417 4.064062 14 H 3.975330 5.262767 4.555498 5.450375 5.086971 15 H 3.624381 5.272432 4.263242 5.339233 3.849082 16 H 5.172728 6.713418 6.077673 7.074774 6.380669 17 C 3.005980 3.453308 1.502343 2.128056 2.154686 18 H 3.833279 4.342400 2.204591 2.676968 2.434237 19 C 2.125342 2.154766 2.537283 3.005733 3.451568 20 H 2.672324 2.435487 3.488376 3.835409 4.341292 21 O 4.024275 5.639220 4.583423 5.635406 4.657017 22 O 3.485368 5.067217 4.959472 5.983542 5.223588 23 H 2.862702 4.509726 4.771074 5.805202 4.677203 11 12 13 14 15 11 C 0.000000 12 C 2.284568 0.000000 13 C 2.286288 1.345055 0.000000 14 H 1.105041 2.962138 2.964281 0.000000 15 H 3.259046 2.245288 1.068446 3.866438 0.000000 16 H 1.098509 3.018570 3.020920 1.878588 3.929920 17 C 4.282614 4.426707 3.922240 3.718652 4.028823 18 H 4.735153 4.939113 4.160639 4.280284 4.032669 19 C 4.199475 4.053607 4.450392 3.542889 5.047407 20 H 4.720426 4.477550 5.129891 4.104820 5.813159 21 O 1.458805 2.257533 1.400780 2.086062 2.064231 22 O 1.456947 1.401782 2.260215 2.081639 3.321789 23 H 3.258709 1.069051 2.243852 3.869004 2.896480 16 17 18 19 20 16 H 0.000000 17 C 5.297290 0.000000 18 H 5.668162 1.086754 0.000000 19 C 5.214951 2.838733 3.922891 0.000000 20 H 5.652651 3.923414 5.008140 1.086946 0.000000 21 O 2.086907 3.824547 3.990160 4.587444 5.326928 22 O 2.084108 4.682285 5.310532 3.896018 4.182152 23 H 3.925143 5.041214 5.623604 4.281236 4.518849 21 22 23 21 O 0.000000 22 O 2.333680 0.000000 23 H 3.319222 2.066836 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6825784 0.7062596 0.7006118 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.3597852322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000001 -0.000071 0.000016 Rot= 1.000000 0.000019 -0.000155 0.000012 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) = -0.573473492739E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080825 -0.000006053 -0.000134727 2 6 0.000056436 0.000419069 0.000421911 3 1 -0.000069974 -0.000154697 -0.000085572 4 1 0.000055481 -0.000145134 -0.000143528 5 6 -0.000679986 -0.000533898 -0.000084201 6 1 0.000238825 -0.000028602 0.000201561 7 1 -0.000033405 0.000073835 -0.000063399 8 6 -0.000051751 -0.000017267 0.000189739 9 1 0.000151830 0.000260135 0.000065650 10 1 0.000006783 0.000263315 -0.000456892 11 6 0.000941175 -0.000013948 0.003661125 12 6 -0.000107637 -0.001560418 -0.002470739 13 6 -0.000283839 0.001194134 -0.000934382 14 1 -0.001760714 0.000376164 -0.001446834 15 1 0.000195057 -0.000211085 0.000196162 16 1 0.001157564 0.000251672 -0.000369191 17 6 0.000296627 -0.000074697 0.000040173 18 1 -0.000089447 -0.000065429 0.000001336 19 6 -0.000193326 0.000012881 0.000529310 20 1 0.000033799 0.000045190 -0.000123396 21 8 -0.000292707 0.000424321 0.000810826 22 8 0.000154294 -0.000751284 -0.000585206 23 1 0.000194090 0.000241795 0.000780274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661125 RMS 0.000731850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24186 NET REACTION COORDINATE UP TO THIS POINT = 21.35291 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072943 -0.650302 1.765655 2 6 0 0.988716 0.806232 1.634555 3 1 0 0.671573 -1.088746 2.674728 4 1 0 0.370448 1.334206 2.356235 5 6 0 2.161822 -0.776140 -0.466439 6 1 0 1.378158 -0.882577 -1.248360 7 1 0 3.040350 -1.341576 -0.833386 8 6 0 2.538989 0.709466 -0.308401 9 1 0 3.588166 0.791051 0.049897 10 1 0 2.516618 1.203512 -1.299138 11 6 0 -2.322674 -0.099665 0.376045 12 6 0 -1.490032 -0.632997 -1.694847 13 6 0 -1.484184 0.710314 -1.597617 14 1 0 -1.644458 -0.162833 1.236511 15 1 0 -1.188235 1.530737 -2.212777 16 1 0 -3.397054 -0.110225 0.588146 17 6 0 1.656911 1.444036 0.660618 18 1 0 1.619196 2.523636 0.540414 19 6 0 1.634643 -1.391752 0.798178 20 1 0 1.704939 -2.474670 0.860408 21 8 0 -2.015670 1.121014 -0.364573 22 8 0 -2.022949 -1.208059 -0.529966 23 1 0 -1.206258 -1.360281 -2.419851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464846 0.000000 3 H 1.086161 2.184830 0.000000 4 H 2.186448 1.087122 2.462277 0.000000 5 C 2.486712 2.879975 3.490773 3.953488 0.000000 6 H 3.038321 3.363768 3.991540 4.350024 1.112141 7 H 3.332200 3.861737 4.240506 4.945893 1.107330 8 C 2.880967 2.487526 3.952198 3.491870 1.540862 9 H 3.368630 3.044423 4.350849 3.995988 2.181089 10 H 3.861836 3.331496 4.944719 4.240857 2.176761 11 C 3.710045 3.656474 3.902274 3.637313 4.612819 12 C 4.306299 4.393232 4.896266 4.872631 3.855581 13 C 4.438668 4.070795 5.112420 4.411558 4.096641 14 H 2.811030 2.833926 2.879198 2.748592 4.214730 15 H 5.069298 4.479507 5.848785 4.831561 4.426540 16 H 4.653933 4.601071 4.676009 4.405292 5.697078 17 C 2.438930 1.342322 3.382679 2.131235 2.540546 18 H 3.445793 2.131695 4.301464 2.504260 3.492380 19 C 1.342112 2.438828 2.130905 3.384756 1.502050 20 H 2.132418 3.446244 2.506070 4.304172 2.203242 21 O 4.149092 3.622422 4.619704 3.625163 4.589228 22 O 3.894293 4.220503 4.188645 4.530079 4.207481 23 H 4.818432 5.094105 5.436425 5.705897 3.937131 6 7 8 9 10 6 H 0.000000 7 H 1.773631 0.000000 8 C 2.183038 2.175717 0.000000 9 H 3.061150 2.372423 1.111668 0.000000 10 H 2.377064 2.639828 1.107312 1.771507 0.000000 11 C 4.116770 5.636230 4.975834 5.986466 5.284245 12 C 2.913443 4.665678 4.467376 5.555190 4.425222 13 C 3.294280 5.026501 4.224690 5.333813 4.042122 14 H 3.978545 5.255600 4.544105 5.449615 5.060727 15 H 3.652472 5.294699 4.265364 5.336744 3.829849 16 H 5.174160 6.706501 6.059068 7.063662 6.345019 17 C 3.022421 3.450447 1.502217 2.128173 2.153507 18 H 3.854880 4.341298 2.204023 2.668202 2.435579 19 C 2.124467 2.154189 2.541157 3.023377 3.451378 20 H 2.662415 2.436424 3.492919 3.855958 4.341830 21 O 4.039000 5.643357 4.573560 5.628823 4.628375 22 O 3.491355 5.074139 4.953512 5.984756 5.197592 23 H 2.877464 4.533310 4.771683 5.806410 4.657128 11 12 13 14 15 11 C 0.000000 12 C 2.294848 0.000000 13 C 2.292263 1.346838 0.000000 14 H 1.097437 2.972836 2.969908 0.000000 15 H 3.262999 2.245235 1.067288 3.869613 0.000000 16 H 1.095168 3.020278 3.018264 1.869422 3.926425 17 C 4.277977 4.445844 3.937569 3.716546 4.044597 18 H 4.737833 4.962662 4.182138 4.284052 4.055561 19 C 4.184261 4.068718 4.459327 3.529147 5.057216 20 H 4.700736 4.486527 5.133860 4.087114 5.818781 21 O 1.460418 2.263290 1.404119 2.085553 2.066006 22 O 1.462609 1.404153 2.260597 2.087149 3.321085 23 H 3.263828 1.065411 2.245145 3.872323 2.898481 16 17 18 19 20 16 H 0.000000 17 C 5.288057 0.000000 18 H 5.665887 1.086925 0.000000 19 C 5.196576 2.839210 3.923894 0.000000 20 H 5.629837 3.924090 5.009273 1.086981 0.000000 21 O 2.081309 3.826645 3.999825 4.581568 5.317185 22 O 2.084125 4.689612 5.323202 3.895599 4.175475 23 H 3.925592 5.054822 5.641912 4.292717 4.525156 21 22 23 21 O 0.000000 22 O 2.334949 0.000000 23 H 3.322069 2.064418 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6770776 0.7055126 0.7002692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1948307081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000046 0.000016 0.000035 Rot= 1.000000 0.000059 -0.000080 0.000004 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) = -0.573885279755E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065227 0.000341035 0.000219125 2 6 0.000331559 0.000017612 0.000294463 3 1 -0.000147607 -0.000163958 0.000317127 4 1 -0.000045208 -0.000020616 -0.000118672 5 6 0.000376753 -0.000003563 0.000204471 6 1 -0.000088743 0.000154774 -0.000026729 7 1 -0.000171087 0.000006667 -0.000029788 8 6 -0.000618523 -0.000067496 -0.000305708 9 1 0.000040342 0.000071171 0.000091962 10 1 0.000074090 -0.000136851 0.000124077 11 6 0.000683072 -0.000472509 -0.003455009 12 6 -0.001135115 0.002220075 0.002460204 13 6 -0.001052211 -0.001173915 0.001044018 14 1 0.000651024 -0.000162694 0.000414376 15 1 0.000083998 0.000231449 -0.000003770 16 1 -0.000558581 -0.000153397 0.000131794 17 6 0.000183388 -0.000017777 0.000046014 18 1 -0.000036935 -0.000034290 -0.000086622 19 6 -0.000086432 -0.000102505 -0.000397278 20 1 0.000062141 -0.000005998 0.000030162 21 8 0.000952228 -0.001177913 -0.000919874 22 8 0.000334978 0.001252490 0.000665055 23 1 0.000232097 -0.000601791 -0.000699401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455009 RMS 0.000734415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23209 NET REACTION COORDINATE UP TO THIS POINT = 21.58500 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071867 -0.649437 1.770311 2 6 0 0.997725 0.807501 1.643521 3 1 0 0.666177 -1.087912 2.679561 4 1 0 0.392805 1.339441 2.373577 5 6 0 2.164608 -0.779429 -0.462472 6 1 0 1.391827 -0.900348 -1.252682 7 1 0 3.051300 -1.342656 -0.811982 8 6 0 2.529332 0.710746 -0.316108 9 1 0 3.585657 0.808765 0.016408 10 1 0 2.478512 1.197776 -1.310105 11 6 0 -2.317106 -0.103206 0.367832 12 6 0 -1.494737 -0.629156 -1.695243 13 6 0 -1.491741 0.712117 -1.600333 14 1 0 -1.629010 -0.166402 1.225353 15 1 0 -1.203715 1.535519 -2.218491 16 1 0 -3.391686 -0.117929 0.593268 17 6 0 1.662080 1.444046 0.666002 18 1 0 1.632842 2.524841 0.552176 19 6 0 1.629497 -1.391722 0.800257 20 1 0 1.693378 -2.475550 0.863129 21 8 0 -2.015171 1.119250 -0.367276 22 8 0 -2.018783 -1.207911 -0.530716 23 1 0 -1.221919 -1.354610 -2.434265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464324 0.000000 3 H 1.087925 2.185382 0.000000 4 H 2.186479 1.087138 2.461788 0.000000 5 C 2.489237 2.883604 3.494686 3.958797 0.000000 6 H 3.050216 3.385271 4.003035 4.377723 1.111865 7 H 3.326701 3.856143 4.236104 4.940549 1.107070 8 C 2.885731 2.489042 3.959867 3.492050 1.541125 9 H 3.394359 3.056942 4.383279 4.004019 2.184277 10 H 3.857435 3.327003 4.942303 4.235535 2.174018 11 C 3.708160 3.666725 3.900476 3.667133 4.607868 12 C 4.312531 4.407232 4.900909 4.898315 3.864338 13 C 4.448276 4.090126 5.119981 4.442636 4.109541 14 H 2.797327 2.832505 2.869108 2.770147 4.197153 15 H 5.085553 4.504607 5.862576 4.865636 4.448392 16 H 4.646637 4.607210 4.664733 4.428973 5.694258 17 C 2.439369 1.342423 3.384827 2.130215 2.543586 18 H 3.445952 2.131587 4.302580 2.502073 3.497211 19 C 1.342736 2.438609 2.133557 3.385852 1.501910 20 H 2.131652 3.445486 2.506014 4.304312 2.203657 21 O 4.150582 3.635661 4.620000 3.655011 4.591796 22 O 3.893422 4.229481 4.186799 4.554083 4.205831 23 H 4.841196 5.121512 5.457769 5.742873 3.960728 6 7 8 9 10 6 H 0.000000 7 H 1.773049 0.000000 8 C 2.183279 2.175960 0.000000 9 H 3.056885 2.366512 1.111755 0.000000 10 H 2.363536 2.651416 1.108066 1.771083 0.000000 11 C 4.125250 5.634534 4.961678 5.983126 5.244613 12 C 2.932858 4.685689 4.459874 5.550474 4.390070 13 C 3.322028 5.048050 4.221169 5.329462 4.010363 14 H 3.975524 5.238283 4.520762 5.441071 5.016100 15 H 3.688234 5.326098 4.270240 5.334888 3.807628 16 H 5.186686 6.707216 6.047488 7.062213 6.309765 17 C 3.041475 3.446749 1.501465 2.127370 2.152257 18 H 3.879113 4.339410 2.201943 2.654327 2.438103 19 C 2.124264 2.150174 2.544867 3.046823 3.446731 20 H 2.654968 2.435856 3.498843 3.883862 4.339666 21 O 4.058368 5.650475 4.563112 5.622534 4.592197 22 O 3.499728 5.079666 4.940916 5.981311 5.159500 23 H 2.904162 4.570814 4.777464 5.813671 4.633745 11 12 13 14 15 11 C 0.000000 12 C 2.282365 0.000000 13 C 2.284655 1.344630 0.000000 14 H 1.101278 2.960076 2.962286 0.000000 15 H 3.257933 2.245953 1.069145 3.864903 0.000000 16 H 1.098072 3.016132 3.018386 1.873208 3.927735 17 C 4.279815 4.454115 3.952036 3.706439 4.067119 18 H 4.747915 4.977985 4.205031 4.282012 4.086736 19 C 4.174079 4.070609 4.464426 3.507133 5.070372 20 H 4.685864 4.485367 5.135646 4.062221 5.829084 21 O 1.458062 2.256385 1.400059 2.082904 2.063671 22 O 1.454908 1.402036 2.260169 2.078567 3.322549 23 H 3.258403 1.070918 2.244906 3.869156 2.898230 16 17 18 19 20 16 H 0.000000 17 C 5.290143 0.000000 18 H 5.677306 1.087165 0.000000 19 C 5.184367 2.839131 3.924413 0.000000 20 H 5.611513 3.924675 5.010416 1.087528 0.000000 21 O 2.085198 3.833449 4.016102 4.577304 5.309409 22 O 2.082370 4.691883 5.332959 3.887829 4.162914 23 H 3.924694 5.075587 5.667329 4.312085 4.541836 21 22 23 21 O 0.000000 22 O 2.332896 0.000000 23 H 3.319890 2.068819 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6757094 0.7049962 0.6999730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1825288789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000084 -0.000017 -0.000174 Rot= 1.000000 0.000023 -0.000113 -0.000013 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) = -0.573716129612E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028595 -0.000260227 0.000008765 2 6 0.000577164 0.000316666 0.000266408 3 1 0.000248081 0.000088614 -0.000528202 4 1 -0.000200542 -0.000103713 -0.000108988 5 6 0.000354165 -0.000177918 0.000819731 6 1 -0.000196227 0.000226829 -0.000046338 7 1 0.000105377 0.000027920 -0.000318684 8 6 -0.000626492 -0.000197016 -0.000922610 9 1 -0.000111492 -0.000265403 0.000130552 10 1 0.000155178 0.000021378 0.000318089 11 6 -0.000468815 0.000461553 0.003916284 12 6 0.000235327 -0.002775067 -0.003448758 13 6 0.000031602 0.001863872 -0.001448033 14 1 -0.000477340 0.000244001 0.000013222 15 1 0.000106245 -0.000518868 0.000286667 16 1 0.000661808 0.000212222 -0.000369838 17 6 0.000055465 0.000007282 0.000283269 18 1 -0.000162702 -0.000037961 -0.000075302 19 6 -0.000422227 0.000200277 0.000721773 20 1 0.000032408 0.000181828 -0.000186910 21 8 -0.000304265 0.001137210 0.000776903 22 8 0.000504994 -0.001496015 -0.001576884 23 1 -0.000069118 0.000842537 0.001488883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916284 RMS 0.000905819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23458 NET REACTION COORDINATE UP TO THIS POINT = 21.81958 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071659 -0.647580 1.774317 2 6 0 1.001840 0.809977 1.648894 3 1 0 0.665403 -1.086450 2.681580 4 1 0 0.399861 1.342187 2.381495 5 6 0 2.163528 -0.781570 -0.457270 6 1 0 1.389585 -0.904995 -1.248577 7 1 0 3.052785 -1.342800 -0.807433 8 6 0 2.522753 0.709267 -0.319467 9 1 0 3.582709 0.809312 0.003849 10 1 0 2.461482 1.194606 -1.313805 11 6 0 -2.303585 -0.105068 0.375975 12 6 0 -1.504544 -0.628690 -1.709370 13 6 0 -1.500471 0.714122 -1.608472 14 1 0 -1.606336 -0.169502 1.224923 15 1 0 -1.215427 1.536572 -2.225640 16 1 0 -3.374194 -0.120096 0.607440 17 6 0 1.663573 1.444765 0.669360 18 1 0 1.635924 2.525658 0.556279 19 6 0 1.628103 -1.391192 0.805723 20 1 0 1.688122 -2.474842 0.865886 21 8 0 -2.011454 1.119071 -0.365505 22 8 0 -2.016285 -1.209398 -0.537539 23 1 0 -1.229142 -1.352907 -2.440409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464609 0.000000 3 H 1.086636 2.185421 0.000000 4 H 2.186127 1.087350 2.461471 0.000000 5 C 2.487993 2.884176 3.491377 3.959729 0.000000 6 H 3.050447 3.389221 4.000438 4.382558 1.113728 7 H 3.327705 3.856730 4.235389 4.941298 1.108318 8 C 2.886284 2.489531 3.959878 3.493201 1.539684 9 H 3.400362 3.060566 4.390312 4.008451 2.181195 10 H 3.855094 3.325068 4.938848 4.234065 2.174328 11 C 3.693501 3.658342 3.885076 3.664053 4.594242 12 C 4.332811 4.430537 4.919214 4.924053 3.878902 13 C 4.462437 4.108671 5.132019 4.463807 4.121559 14 H 2.775256 2.818104 2.850165 2.765446 4.173281 15 H 5.099111 4.522856 5.873549 4.885963 4.462987 16 H 4.626602 4.593401 4.642655 4.419167 5.677810 17 C 2.439097 1.341764 3.384142 2.130468 2.544763 18 H 3.445497 2.130594 4.301876 2.501973 3.499058 19 C 1.341925 2.438911 2.130375 3.385705 1.501157 20 H 2.131704 3.445885 2.504064 4.304231 2.200891 21 O 4.147948 3.637757 4.616775 3.661998 4.588173 22 O 3.898168 4.238802 4.191575 4.568272 4.202418 23 H 4.853358 5.135927 5.467639 5.759162 3.971080 6 7 8 9 10 6 H 0.000000 7 H 1.775533 0.000000 8 C 2.180174 2.174861 0.000000 9 H 3.052412 2.360209 1.112676 0.000000 10 H 2.358293 2.654144 1.108159 1.772516 0.000000 11 C 4.113217 5.623445 4.943716 5.968504 5.220189 12 C 2.943579 4.700286 4.465544 5.557258 4.382950 13 C 3.332189 5.060112 4.224676 5.333607 4.001845 14 H 3.954073 5.216752 4.495192 5.419898 4.985286 15 H 3.701620 5.340386 4.276906 5.340565 3.803689 16 H 5.172471 6.693499 6.026689 7.044617 6.282893 17 C 3.045477 3.446933 1.502307 2.128330 2.152251 18 H 3.884273 4.339605 2.202879 2.653488 2.439357 19 C 2.124483 2.152750 2.545266 3.050526 3.445761 20 H 2.650377 2.437995 3.498603 3.888218 4.337509 21 O 4.055086 5.648241 4.552922 5.614894 4.572979 22 O 3.492590 5.078002 4.932717 5.976373 5.141228 23 H 2.911841 4.582752 4.777832 5.814078 4.623826 11 12 13 14 15 11 C 0.000000 12 C 2.293755 0.000000 13 C 2.292182 1.346604 0.000000 14 H 1.100464 2.971749 2.969870 0.000000 15 H 3.263046 2.244657 1.067038 3.869093 0.000000 16 H 1.095447 3.020243 3.019441 1.873246 3.928252 17 C 4.269239 4.471526 3.966552 3.688741 4.083883 18 H 4.740566 4.994559 4.219571 4.268867 4.104579 19 C 4.158963 4.089081 4.477573 3.482793 5.083958 20 H 4.667930 4.498148 5.143838 4.036948 5.837771 21 O 1.460701 2.262212 1.403587 2.086624 2.065931 22 O 1.461709 1.404382 2.261171 2.087035 3.321356 23 H 3.262445 1.065248 2.244626 3.870062 2.897482 16 17 18 19 20 16 H 0.000000 17 C 5.275578 0.000000 18 H 5.666032 1.087144 0.000000 19 C 5.165073 2.839455 3.924793 0.000000 20 H 5.589156 3.924607 5.010348 1.086977 0.000000 21 O 2.083078 3.831820 4.016409 4.573791 5.302772 22 O 2.083620 4.694948 5.337201 3.888312 4.158555 23 H 3.925615 5.085807 5.677324 4.324661 4.549808 21 22 23 21 O 0.000000 22 O 2.334820 0.000000 23 H 3.320830 2.064244 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6713157 0.7044509 0.6998538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.0661025289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000052 -0.000048 0.000128 Rot= 1.000000 0.000031 -0.000104 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) = -0.574229264336E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035378 0.000344769 0.000441616 2 6 0.000052290 -0.000300773 0.000778553 3 1 -0.000089942 0.000005079 0.000177820 4 1 -0.000032624 -0.000061970 -0.000133628 5 6 -0.000121372 -0.000497115 -0.000803576 6 1 0.000314243 -0.000067261 0.000457139 7 1 -0.000503037 0.000130139 0.000046239 8 6 0.000079351 0.000804624 0.000055588 9 1 -0.000433523 0.000017405 -0.000007259 10 1 0.000177575 -0.000071563 0.000385808 11 6 0.001448043 -0.000328129 -0.002183526 12 6 -0.000924839 0.001653385 0.002337271 13 6 -0.000902768 -0.001194605 0.001113732 14 1 -0.000335039 0.000001137 -0.000443966 15 1 0.000029927 0.000360193 -0.000093144 16 1 -0.000283611 -0.000000283 0.000117932 17 6 0.000442626 0.000045161 -0.000622317 18 1 -0.000034441 -0.000009425 -0.000141174 19 6 -0.000082909 -0.000149725 -0.000343025 20 1 0.000072631 -0.000164690 0.000093044 21 8 0.000584581 -0.001040869 -0.000586931 22 8 0.000409226 0.001190640 0.000163835 23 1 0.000168988 -0.000666125 -0.000810027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337271 RMS 0.000647779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22398 NET REACTION COORDINATE UP TO THIS POINT = 22.04356 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075758 -0.644980 1.782689 2 6 0 1.007358 0.811971 1.655911 3 1 0 0.676252 -1.081054 2.695388 4 1 0 0.410797 1.346714 2.390671 5 6 0 2.152237 -0.781697 -0.457665 6 1 0 1.371625 -0.901738 -1.239895 7 1 0 3.034021 -1.346535 -0.814874 8 6 0 2.520524 0.708393 -0.318304 9 1 0 3.579653 0.803803 0.003696 10 1 0 2.460493 1.194021 -1.311608 11 6 0 -2.288867 -0.108941 0.372018 12 6 0 -1.513273 -0.626418 -1.714780 13 6 0 -1.510602 0.714987 -1.613406 14 1 0 -1.581858 -0.174132 1.212174 15 1 0 -1.240574 1.541215 -2.236892 16 1 0 -3.357100 -0.125516 0.621889 17 6 0 1.665378 1.444849 0.671478 18 1 0 1.638064 2.525421 0.556826 19 6 0 1.624235 -1.390382 0.809756 20 1 0 1.684691 -2.474228 0.873430 21 8 0 -2.007242 1.116516 -0.367260 22 8 0 -2.011093 -1.209804 -0.542036 23 1 0 -1.254210 -1.348904 -2.461326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464055 0.000000 3 H 1.087559 2.184877 0.000000 4 H 2.186014 1.087064 2.461173 0.000000 5 C 2.489314 2.884047 3.494265 3.959263 0.000000 6 H 3.047864 3.384550 4.000269 4.377183 1.111598 7 H 3.327808 3.856331 4.236920 4.940689 1.106428 8 C 2.886718 2.489562 3.960530 3.492413 1.541242 9 H 3.396068 3.057218 4.384932 4.004254 2.182700 10 H 3.856694 3.326219 4.941204 4.234553 2.174329 11 C 3.687551 3.655347 3.890370 3.671794 4.567754 12 C 4.351519 4.447932 4.944724 4.944696 3.878198 13 C 4.480204 4.127707 5.154978 4.485921 4.122158 14 H 2.758642 2.805947 2.849823 2.769927 4.135331 15 H 5.128536 4.554000 5.905752 4.917235 4.480261 16 H 4.611674 4.582203 4.634693 4.415099 5.652328 17 C 2.439227 1.342622 3.384490 2.130547 2.543521 18 H 3.445340 2.131123 4.301766 2.501704 3.497227 19 C 1.342778 2.438622 2.133065 3.385767 1.501878 20 H 2.131596 3.445310 2.505477 4.304001 2.203423 21 O 4.150908 3.643320 4.627123 3.675063 4.573036 22 O 3.905384 4.246127 4.209432 4.582806 4.186134 23 H 4.892436 5.170659 5.512725 5.794867 3.992527 6 7 8 9 10 6 H 0.000000 7 H 1.772582 0.000000 8 C 2.182159 2.175544 0.000000 9 H 3.054631 2.364682 1.111099 0.000000 10 H 2.362834 2.651435 1.107290 1.770540 0.000000 11 C 4.077498 5.592270 4.926948 5.950486 5.204683 12 C 2.936657 4.691085 4.472514 5.562066 4.389461 13 C 3.325739 5.053822 4.234065 5.341684 4.011253 14 H 3.907059 5.175885 4.466626 5.390544 4.958016 15 H 3.712897 5.351019 4.303537 5.366432 3.830743 16 H 5.140973 6.663453 6.010477 7.025976 6.270884 17 C 3.040741 3.445903 1.501102 2.126339 2.151221 18 H 3.878738 4.338467 2.201403 2.653241 2.437224 19 C 2.122181 2.151474 2.545724 3.047595 3.446542 20 H 2.652711 2.437776 3.499703 3.884946 4.339621 21 O 4.031325 5.628615 4.546386 5.607922 4.567106 22 O 3.467664 5.054336 4.925961 5.967317 5.134755 23 H 2.930335 4.593445 4.803502 5.837526 4.646218 11 12 13 14 15 11 C 0.000000 12 C 2.285619 0.000000 13 C 2.286145 1.345233 0.000000 14 H 1.099988 2.962487 2.963024 0.000000 15 H 3.260114 2.246241 1.069721 3.867163 0.000000 16 H 1.097194 3.018381 3.018700 1.871440 3.928143 17 C 4.259107 4.481986 3.979980 3.668514 4.112476 18 H 4.732314 5.002520 4.231037 4.252641 4.130385 19 C 4.140782 4.098888 4.486813 3.452570 5.107197 20 H 4.651361 4.510011 5.154157 4.009430 5.861319 21 O 1.458626 2.257794 1.400270 2.083588 2.064866 22 O 1.457585 1.401247 2.259014 2.081854 3.321799 23 H 3.261267 1.070715 2.245963 3.870665 2.898853 16 17 18 19 20 16 H 0.000000 17 C 5.262490 0.000000 18 H 5.655383 1.086980 0.000000 19 C 5.142848 2.838899 3.923987 0.000000 20 H 5.567709 3.924324 5.009880 1.087396 0.000000 21 O 2.084029 3.830785 4.015868 4.567005 5.297464 22 O 2.083780 4.694278 5.336267 3.882727 4.154652 23 H 3.927473 5.113073 5.699551 4.357424 4.585203 21 22 23 21 O 0.000000 22 O 2.332880 0.000000 23 H 3.321215 2.067824 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6716287 0.7044614 0.7001501 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1474005288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000331 0.000032 0.000067 Rot= 1.000000 0.000008 -0.000135 0.000034 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) = -0.574591808979E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313830 -0.000385455 0.000033036 2 6 0.000562554 0.000447873 -0.000069455 3 1 0.000108699 0.000004167 -0.000371461 4 1 -0.000155810 -0.000034071 -0.000072737 5 6 -0.000105213 0.000089509 0.000793732 6 1 -0.000324725 0.000147344 -0.000362543 7 1 0.000272383 -0.000181554 -0.000259126 8 6 -0.000654298 -0.000566061 -0.000498054 9 1 0.000284580 -0.000123663 0.000182775 10 1 0.000140452 0.000107537 -0.000049133 11 6 -0.000211419 0.000093524 0.001656108 12 6 0.000073706 -0.001547095 -0.002882493 13 6 -0.000107858 0.001474265 -0.001743600 14 1 -0.000022242 0.000066297 0.000189397 15 1 0.000095836 -0.000690151 0.000605369 16 1 0.000294307 0.000041936 -0.000330391 17 6 -0.000309820 0.000027675 0.000609594 18 1 -0.000109286 0.000113823 -0.000070667 19 6 -0.000245728 0.000277652 0.000724427 20 1 0.000033300 0.000097944 -0.000184078 21 8 -0.000060922 0.000838924 0.000737980 22 8 0.000194942 -0.001174215 0.000011729 23 1 -0.000067269 0.000873792 0.001349591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882493 RMS 0.000653591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23879 NET REACTION COORDINATE UP TO THIS POINT = 22.28234 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081259 -0.643085 1.787489 2 6 0 1.008313 0.814158 1.656650 3 1 0 0.690128 -1.077400 2.703491 4 1 0 0.405434 1.347665 2.387398 5 6 0 2.139663 -0.779836 -0.458813 6 1 0 1.339874 -0.881005 -1.228572 7 1 0 3.008119 -1.352408 -0.840801 8 6 0 2.524302 0.703950 -0.312133 9 1 0 3.580736 0.780767 0.027890 10 1 0 2.487770 1.195978 -1.302830 11 6 0 -2.279518 -0.111589 0.374836 12 6 0 -1.521790 -0.625557 -1.725554 13 6 0 -1.519581 0.716685 -1.621698 14 1 0 -1.563662 -0.176787 1.209001 15 1 0 -1.250262 1.541457 -2.241575 16 1 0 -3.344825 -0.130491 0.630024 17 6 0 1.665910 1.446262 0.672739 18 1 0 1.634535 2.526029 0.551469 19 6 0 1.625929 -1.389475 0.814117 20 1 0 1.690857 -2.472596 0.877668 21 8 0 -2.004903 1.116304 -0.366692 22 8 0 -2.006865 -1.212142 -0.543682 23 1 0 -1.262680 -1.346108 -2.465801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464923 0.000000 3 H 1.086587 2.185203 0.000000 4 H 2.186256 1.087237 2.462093 0.000000 5 C 2.486924 2.880269 3.491398 3.954077 0.000000 6 H 3.036464 3.362739 3.990221 4.349182 1.114642 7 H 3.335241 3.863999 4.243903 4.948295 1.108138 8 C 2.881890 2.487262 3.953655 3.491624 1.539832 9 H 3.372080 3.044886 4.355139 3.996397 2.179232 10 H 3.861411 3.330630 4.944731 4.239919 2.176553 11 C 3.684141 3.648272 3.895410 3.659070 4.546503 12 C 4.372372 4.462455 4.971235 4.952188 3.877457 13 C 4.498432 4.140931 5.177722 4.491845 4.120915 14 H 2.747305 2.792385 2.850293 2.754979 4.106079 15 H 5.142136 4.563582 5.922601 4.919987 4.478642 16 H 4.603552 4.571229 4.634301 4.397471 5.629105 17 C 2.439232 1.341666 3.383042 2.130393 2.541724 18 H 3.446323 2.131684 4.302069 2.503970 3.493503 19 C 1.342094 2.438711 2.131395 3.384782 1.501977 20 H 2.132251 3.446075 2.506323 4.304182 2.202963 21 O 4.154557 3.642070 4.636977 3.667188 4.558647 22 O 3.910843 4.247193 4.223276 4.578539 4.169867 23 H 4.907012 5.178684 5.532381 5.795909 3.990565 6 7 8 9 10 6 H 0.000000 7 H 1.776409 0.000000 8 C 2.180553 2.177654 0.000000 9 H 3.059680 2.373384 1.112461 0.000000 10 H 2.374244 2.641685 1.106755 1.771381 0.000000 11 C 4.032731 5.565654 4.920743 5.937949 5.220281 12 C 2.915710 4.672384 4.487338 5.575669 4.424167 13 C 3.299036 5.038949 4.250660 5.360828 4.048489 14 H 3.855932 5.146353 4.449831 5.364397 4.960633 15 H 3.688266 5.335769 4.321053 5.391443 3.869559 16 H 5.095494 6.634479 6.002550 7.011159 6.286065 17 C 3.022822 3.453242 1.502610 2.127268 2.154291 18 H 3.855288 4.343664 2.203966 2.666040 2.436282 19 C 2.124371 2.156520 2.541248 3.024793 3.450913 20 H 2.663194 2.437855 3.492950 3.857219 4.341437 21 O 3.989939 5.608004 4.548265 5.609603 4.589860 22 O 3.432112 5.025736 4.925089 5.959838 5.155298 23 H 2.918963 4.569507 4.814796 5.848143 4.677668 11 12 13 14 15 11 C 0.000000 12 C 2.291278 0.000000 13 C 2.291220 1.346256 0.000000 14 H 1.101151 2.968967 2.968686 0.000000 15 H 3.261523 2.244094 1.066316 3.867436 0.000000 16 H 1.095609 3.019486 3.019847 1.873473 3.927937 17 C 4.252298 4.495072 3.993003 3.654038 4.123875 18 H 4.723138 5.007965 4.236133 4.238634 4.134311 19 C 4.132611 4.116021 4.501481 3.435118 5.118603 20 H 4.646619 4.528732 5.169647 3.996550 5.873030 21 O 1.460479 2.261412 1.403664 2.085567 2.065290 22 O 1.459188 1.405775 2.262728 2.083336 3.322288 23 H 3.259942 1.065034 2.243574 3.868085 2.896285 16 17 18 19 20 16 H 0.000000 17 C 5.253136 0.000000 18 H 5.644227 1.087008 0.000000 19 C 5.131016 2.839540 3.924312 0.000000 20 H 5.559216 3.924291 5.009573 1.086925 0.000000 21 O 2.084067 3.829380 4.009470 4.566857 5.299743 22 O 2.082712 4.694259 5.332267 3.882301 4.157178 23 H 3.923925 5.120977 5.700107 4.370791 4.601211 21 22 23 21 O 0.000000 22 O 2.335164 0.000000 23 H 3.319733 2.065503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6711094 0.7039168 0.6997842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1130386475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000067 -0.000037 0.000214 Rot= 1.000000 -0.000033 -0.000055 0.000050 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) = -0.575073434412E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281541 0.000398565 0.000502067 2 6 -0.000314971 -0.000259407 0.000877354 3 1 -0.000126563 -0.000082121 0.000093066 4 1 0.000013054 -0.000030546 -0.000023391 5 6 -0.000916689 -0.000384802 -0.000816594 6 1 0.000633334 -0.000083485 0.000533733 7 1 -0.000583691 0.000363810 0.000308742 8 6 0.000468775 0.000250300 0.000582056 9 1 -0.000096236 0.000166985 -0.000059045 10 1 -0.000064201 -0.000048181 -0.000044583 11 6 0.001415450 0.000126170 -0.000388870 12 6 -0.001126284 0.000782650 0.002383827 13 6 -0.001055079 -0.001147531 0.001703899 14 1 -0.000534525 0.000139740 -0.000281650 15 1 0.000140762 0.000628153 -0.000378879 16 1 -0.000252658 0.000113080 0.000011085 17 6 0.000371693 0.000024973 -0.001027549 18 1 0.000030143 -0.000049656 0.000005969 19 6 0.000116742 -0.000160556 -0.000510933 20 1 0.000020978 -0.000076929 0.000004459 21 8 0.000482791 -0.000965338 -0.000940887 22 8 0.000845160 0.001119505 -0.001740706 23 1 0.000250474 -0.000825379 -0.000793172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383827 RMS 0.000670918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23817 NET REACTION COORDINATE UP TO THIS POINT = 22.52052 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089817 -0.639654 1.795094 2 6 0 1.010816 0.816725 1.659175 3 1 0 0.710521 -1.072178 2.717840 4 1 0 0.406007 1.351450 2.386869 5 6 0 2.124376 -0.777107 -0.461592 6 1 0 1.312395 -0.862190 -1.217286 7 1 0 2.978384 -1.355979 -0.860957 8 6 0 2.530619 0.701405 -0.305167 9 1 0 3.583022 0.761483 0.052139 10 1 0 2.517139 1.197294 -1.294513 11 6 0 -2.270911 -0.114065 0.374103 12 6 0 -1.528225 -0.626010 -1.728522 13 6 0 -1.525307 0.715835 -1.621572 14 1 0 -1.554198 -0.181466 1.202641 15 1 0 -1.265490 1.544196 -2.246199 16 1 0 -3.334455 -0.131796 0.636180 17 6 0 1.666246 1.446417 0.670463 18 1 0 1.630897 2.525074 0.543917 19 6 0 1.625170 -1.387962 0.816767 20 1 0 1.694457 -2.470213 0.882611 21 8 0 -2.002421 1.113457 -0.367305 22 8 0 -2.006927 -1.212623 -0.552511 23 1 0 -1.278616 -1.346202 -2.478408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464840 0.000000 3 H 1.087383 2.186070 0.000000 4 H 2.186845 1.086859 2.465003 0.000000 5 C 2.486331 2.877147 3.492112 3.949340 0.000000 6 H 3.028778 3.344209 3.986422 4.325699 1.112486 7 H 3.336827 3.865622 4.246356 4.949310 1.106306 8 C 2.878446 2.486311 3.949294 3.490501 1.541266 9 H 3.349202 3.033457 4.326608 3.986534 2.181474 10 H 3.867467 3.337382 4.951096 4.246554 2.178596 11 C 3.686455 3.645204 3.911524 3.655797 4.522894 12 C 4.389783 4.472661 4.998117 4.958633 3.869036 13 C 4.511078 4.147938 5.198693 4.494617 4.110306 14 H 2.748045 2.790000 2.866731 2.755836 4.081222 15 H 5.162240 4.578507 5.949094 4.929136 4.479338 16 H 4.601650 4.563725 4.645369 4.388164 5.605387 17 C 2.439008 1.343001 3.383560 2.131495 2.536827 18 H 3.445826 2.132312 4.302703 2.504839 3.486972 19 C 1.343015 2.438796 2.133162 3.384665 1.502183 20 H 2.132876 3.445922 2.508126 4.304417 2.204159 21 O 4.160686 3.643387 4.653512 3.666421 4.540218 22 O 3.928023 4.256357 4.254344 4.586576 4.155190 23 H 4.936750 5.199937 5.570704 5.812590 3.996470 6 7 8 9 10 6 H 0.000000 7 H 1.773786 0.000000 8 C 2.181939 2.177664 0.000000 9 H 3.066512 2.383900 1.113027 0.000000 10 H 2.387226 2.630574 1.106749 1.771866 0.000000 11 C 3.991528 5.533790 4.917428 5.927797 5.237306 12 C 2.895905 4.647047 4.501353 5.587552 4.458450 13 C 3.272027 5.015394 4.264231 5.375724 4.084133 14 H 3.812714 5.116856 4.442823 5.348255 4.971171 15 H 3.673533 5.323568 4.346073 5.422459 3.915907 16 H 5.055890 6.602422 5.998287 6.999324 6.303587 17 C 3.003077 3.452590 1.501346 2.127320 2.155740 18 H 3.831036 4.341885 2.203682 2.676357 2.434800 19 C 2.124062 2.155684 2.538509 3.006320 3.454948 20 H 2.672317 2.435162 3.488430 3.834087 4.343649 21 O 3.951412 5.581239 4.552154 5.612218 4.614453 22 O 3.403326 4.996901 4.930924 5.959046 5.179329 23 H 2.921992 4.553932 4.840035 5.872097 4.720036 11 12 13 14 15 11 C 0.000000 12 C 2.287947 0.000000 13 C 2.286346 1.346103 0.000000 14 H 1.097587 2.964795 2.963471 0.000000 15 H 3.259860 2.246512 1.069508 3.867268 0.000000 16 H 1.095501 3.016376 3.014786 1.868866 3.923988 17 C 4.245485 4.500525 3.996646 3.647530 4.136612 18 H 4.713597 5.007330 4.233711 4.231324 4.139556 19 C 4.122889 4.123465 4.505215 3.422413 5.131786 20 H 4.640491 4.539249 5.175781 3.986796 5.887803 21 O 1.458967 2.259097 1.399617 2.083857 2.063698 22 O 1.461208 1.398668 2.256944 2.085379 3.319392 23 H 3.261845 1.069257 2.246557 3.870747 2.899740 16 17 18 19 20 16 H 0.000000 17 C 5.243943 0.000000 18 H 5.632245 1.086630 0.000000 19 C 5.119418 2.838449 3.922541 0.000000 20 H 5.551475 3.922472 5.007159 1.086463 0.000000 21 O 2.081334 3.827133 4.002998 4.562734 5.298291 22 O 2.084107 4.696632 5.329755 3.885588 4.164295 23 H 3.924527 5.136761 5.708458 4.392254 4.625907 21 22 23 21 O 0.000000 22 O 2.333445 0.000000 23 H 3.321230 2.063338 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6740710 0.7034932 0.6993721 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1904875318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000183 0.000060 0.000209 Rot= 1.000000 -0.000005 -0.000056 0.000060 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) = -0.575226268660E-01 A.U. after 12 cycles NFock= 11 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388887 -0.000360920 0.000114029 2 6 0.000413295 0.000298667 -0.000362995 3 1 0.000022013 0.000078066 -0.000337631 4 1 -0.000036199 -0.000014622 0.000006953 5 6 -0.000237977 0.000530874 0.000198154 6 1 -0.000069065 0.000012083 -0.000145570 7 1 0.000102268 -0.000030165 -0.000035120 8 6 0.000437442 -0.000836684 -0.000106980 9 1 -0.000364987 0.000068066 -0.000191633 10 1 -0.000141023 -0.000153012 0.000070528 11 6 -0.000241632 -0.000559653 -0.001019817 12 6 0.000219615 0.000472651 -0.002749584 13 6 0.000146325 0.000822659 -0.002440391 14 1 0.000750687 -0.000168813 0.000664912 15 1 0.000130884 -0.000607454 0.000470245 16 1 -0.000487821 -0.000152056 0.000010912 17 6 -0.000350815 0.000003438 0.000792087 18 1 -0.000059841 0.000096869 -0.000030916 19 6 -0.000238728 0.000524301 0.000520779 20 1 -0.000043955 -0.000187733 -0.000057088 21 8 0.000035878 0.000571132 0.001211218 22 8 -0.000489898 -0.000971662 0.002894944 23 1 0.000114646 0.000563967 0.000522966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894944 RMS 0.000697015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23867 NET REACTION COORDINATE UP TO THIS POINT = 22.75919 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093028 -0.639115 1.799582 2 6 0 1.011734 0.817627 1.661750 3 1 0 0.719037 -1.070528 2.723674 4 1 0 0.404540 1.351522 2.388109 5 6 0 2.113317 -0.775610 -0.462548 6 1 0 1.289468 -0.848957 -1.208718 7 1 0 2.956789 -1.360449 -0.877582 8 6 0 2.531748 0.697742 -0.300742 9 1 0 3.579768 0.750389 0.065426 10 1 0 2.529267 1.195658 -1.289001 11 6 0 -2.260088 -0.117004 0.373617 12 6 0 -1.536648 -0.623087 -1.739545 13 6 0 -1.535702 0.718180 -1.633597 14 1 0 -1.528902 -0.181870 1.197459 15 1 0 -1.276466 1.545349 -2.254909 16 1 0 -3.323038 -0.139039 0.648213 17 6 0 1.666058 1.446880 0.673176 18 1 0 1.627643 2.525048 0.541550 19 6 0 1.623823 -1.387226 0.819506 20 1 0 1.695996 -2.470130 0.885711 21 8 0 -1.999006 1.113337 -0.367663 22 8 0 -1.997852 -1.214355 -0.546914 23 1 0 -1.289716 -1.341518 -2.488333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465504 0.000000 3 H 1.086247 2.185974 0.000000 4 H 2.187010 1.086888 2.465327 0.000000 5 C 2.485327 2.874809 3.490416 3.945992 0.000000 6 H 3.022001 3.330799 3.979723 4.308407 1.113947 7 H 3.340828 3.869813 4.249780 4.953130 1.107129 8 C 2.875493 2.485194 3.944590 3.490324 1.540140 9 H 3.334950 3.024494 4.308805 3.979734 2.181263 10 H 3.868916 3.339572 4.951171 4.249694 2.177598 11 C 3.680946 3.638357 3.912438 3.648972 4.501068 12 C 4.409180 4.487618 5.020821 4.970394 3.869914 13 C 4.532018 4.166369 5.221986 4.509965 4.113162 14 H 2.728762 2.769366 2.858719 2.739915 4.046469 15 H 5.179313 4.594089 5.967507 4.941758 4.482192 16 H 4.591009 4.553319 4.638273 4.375368 5.585067 17 C 2.438960 1.342154 3.382119 2.131083 2.535620 18 H 3.446794 2.132951 4.302953 2.506577 3.484026 19 C 1.342372 2.438320 2.131852 3.383476 1.502444 20 H 2.133389 3.446708 2.508275 4.304658 2.205302 21 O 4.162777 3.642872 4.659763 3.664430 4.526403 22 O 3.923071 4.250265 4.254283 4.579255 4.135376 23 H 4.955507 5.213613 5.592275 5.822598 4.000587 6 7 8 9 10 6 H 0.000000 7 H 1.775172 0.000000 8 C 2.181733 2.179347 0.000000 9 H 3.070314 2.394369 1.111394 0.000000 10 H 2.392488 2.624066 1.106609 1.770957 0.000000 11 C 3.954603 5.507037 4.907165 5.911960 5.236918 12 C 2.884394 4.634400 4.512936 5.596612 4.476884 13 C 3.258531 5.007468 4.280312 5.390339 4.107397 14 H 3.765355 5.080971 4.416696 5.314989 4.954675 15 H 3.662135 5.316121 4.363451 5.440489 3.941937 16 H 5.022687 6.576938 5.989928 6.984229 6.307432 17 C 2.992359 3.457157 1.503045 2.125263 2.158328 18 H 3.815981 4.344842 2.205881 2.680839 2.435389 19 C 2.124904 2.158152 2.535029 2.993953 3.454984 20 H 2.679571 2.435198 3.484475 3.820106 4.343007 21 O 3.920718 5.562332 4.550267 5.607318 4.621785 22 O 3.373125 4.967812 4.922804 5.945169 5.182053 23 H 2.920996 4.541771 4.852600 5.882995 4.739229 11 12 13 14 15 11 C 0.000000 12 C 2.290183 0.000000 13 C 2.291544 1.345445 0.000000 14 H 1.103430 2.969970 2.970692 0.000000 15 H 3.261913 2.243972 1.066509 3.868573 0.000000 16 H 1.098067 3.021072 3.022590 1.876814 3.931125 17 C 4.236755 4.512572 4.012913 3.624289 4.152328 18 H 4.703520 5.012673 4.242969 4.209680 4.148957 19 C 4.110602 4.137780 4.520293 3.396381 5.144288 20 H 4.631420 4.555604 5.191927 3.966521 5.901110 21 O 1.459931 2.260752 1.404773 2.085226 2.066493 22 O 1.456133 1.408785 2.264764 2.080571 3.324698 23 H 3.260646 1.066678 2.243532 3.871312 2.896319 16 17 18 19 20 16 H 0.000000 17 C 5.235154 0.000000 18 H 5.622987 1.086853 0.000000 19 C 5.104777 2.838195 3.922138 0.000000 20 H 5.539052 3.922886 5.007487 1.087324 0.000000 21 O 2.086507 3.824564 3.996521 4.559285 5.297662 22 O 2.083447 4.689886 5.320913 3.874728 4.156189 23 H 3.926611 5.148485 5.713275 4.408242 4.644612 21 22 23 21 O 0.000000 22 O 2.334584 0.000000 23 H 3.320639 2.070443 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6729454 0.7034835 0.6998117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1797067412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000179 -0.000041 0.000090 Rot= 1.000000 -0.000040 -0.000074 0.000026 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) = -0.575237072103E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266026 0.000450035 0.000234304 2 6 -0.000150518 -0.000212057 0.000448688 3 1 -0.000144443 -0.000088336 0.000191972 4 1 0.000007614 0.000009375 0.000067371 5 6 -0.000586234 -0.000102694 -0.000180133 6 1 0.000413393 -0.000011982 0.000250725 7 1 -0.000235790 0.000323219 0.000277295 8 6 -0.000332913 0.000110838 0.000155745 9 1 0.000477854 -0.000087348 -0.000114798 10 1 -0.000206456 -0.000041122 0.000125490 11 6 0.001100902 0.000618025 0.001955603 12 6 -0.001254181 -0.001162435 0.002744886 13 6 -0.001181483 -0.000512615 0.002810603 14 1 -0.001267848 0.000287997 -0.000705147 15 1 -0.000037916 0.000565738 -0.000342540 16 1 0.000858721 0.000235498 -0.000398631 17 6 0.000196309 0.000067321 -0.000720683 18 1 0.000075048 -0.000126303 0.000086698 19 6 0.000192242 -0.000498417 -0.000276898 20 1 -0.000102837 0.000244823 -0.000084678 21 8 0.000518988 -0.000762057 -0.001882453 22 8 0.001437362 0.001122050 -0.004694326 23 1 -0.000043839 -0.000429550 0.000050908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694326 RMS 0.000947694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23378 NET REACTION COORDINATE UP TO THIS POINT = 22.99297 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099906 -0.636048 1.806905 2 6 0 1.015884 0.820078 1.666233 3 1 0 0.735857 -1.065118 2.737699 4 1 0 0.410847 1.354797 2.393799 5 6 0 2.101356 -0.774157 -0.462283 6 1 0 1.266441 -0.835919 -1.198184 7 1 0 2.934409 -1.362908 -0.890466 8 6 0 2.531553 0.695517 -0.297838 9 1 0 3.581424 0.733114 0.074111 10 1 0 2.538532 1.194456 -1.284075 11 6 0 -2.246616 -0.118498 0.376524 12 6 0 -1.543323 -0.624358 -1.741836 13 6 0 -1.542368 0.717706 -1.632621 14 1 0 -1.512871 -0.184527 1.190329 15 1 0 -1.298351 1.547140 -2.263075 16 1 0 -3.303787 -0.142503 0.657001 17 6 0 1.666537 1.447723 0.673036 18 1 0 1.627018 2.525070 0.539183 19 6 0 1.622824 -1.386752 0.823507 20 1 0 1.694454 -2.468046 0.889974 21 8 0 -1.996925 1.111310 -0.370576 22 8 0 -1.997721 -1.214356 -0.560375 23 1 0 -1.306627 -1.341503 -2.498062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465316 0.000000 3 H 1.087662 2.186416 0.000000 4 H 2.186941 1.086898 2.465742 0.000000 5 C 2.484188 2.872353 3.491293 3.943028 0.000000 6 H 3.016329 3.318131 3.978094 4.293439 1.114651 7 H 3.342086 3.870772 4.252751 4.953855 1.106321 8 C 2.872738 2.484017 3.941934 3.489549 1.540147 9 H 3.321914 3.020664 4.292504 3.977436 2.179492 10 H 3.869696 3.341097 4.952774 4.252000 2.177591 11 C 3.676011 3.631554 3.919998 3.647205 4.476421 12 C 4.424970 4.500097 5.045311 4.983905 3.865667 13 C 4.543633 4.175832 5.241037 4.520286 4.107562 14 H 2.722249 2.762303 2.868201 2.741997 4.017639 15 H 5.204102 4.617766 5.997469 4.964355 4.493248 16 H 4.578032 4.539237 4.636728 4.365419 5.555839 17 C 2.439022 1.343029 3.382804 2.132233 2.532739 18 H 3.446394 2.133243 4.303148 2.507631 3.480348 19 C 1.343157 2.438988 2.134078 3.383903 1.502505 20 H 2.133182 3.445982 2.510220 4.303866 2.205318 21 O 4.169538 3.648346 4.676143 3.674020 4.512128 22 O 3.941287 4.263628 4.286259 4.596617 4.123812 23 H 4.982149 5.235250 5.626840 5.843805 4.010065 6 7 8 9 10 6 H 0.000000 7 H 1.776098 0.000000 8 C 2.180923 2.179590 0.000000 9 H 3.072417 2.396319 1.114446 0.000000 10 H 2.397502 2.617586 1.105284 1.773451 0.000000 11 C 3.916117 5.476937 4.893698 5.897690 5.232502 12 C 2.869685 4.617399 4.520156 5.603876 4.492124 13 C 3.239119 4.992122 4.287070 5.400594 4.123411 14 H 3.722081 5.049415 4.398463 5.295267 4.943494 15 H 3.659388 5.316831 4.388118 5.471497 3.975487 16 H 4.980916 6.542104 5.972033 6.965098 6.299836 17 C 2.979356 3.457120 1.502219 2.129828 2.157499 18 H 3.800618 4.343908 2.205912 2.692044 2.434267 19 C 2.125479 2.158362 2.533584 2.981868 3.455873 20 H 2.684667 2.434910 3.481345 3.804433 4.341990 21 O 3.889241 5.541669 4.548108 5.608811 4.627285 22 O 3.347353 4.945396 4.922485 5.943238 5.186879 23 H 2.926769 4.535549 4.870529 5.900267 4.763413 11 12 13 14 15 11 C 0.000000 12 C 2.288660 0.000000 13 C 2.287327 1.346502 0.000000 14 H 1.097734 2.965126 2.963771 0.000000 15 H 3.262060 2.246576 1.070036 3.869197 0.000000 16 H 1.094008 3.014272 3.014121 1.869113 3.924730 17 C 4.225368 4.519771 4.018215 3.611159 4.173870 18 H 4.692542 5.017271 4.245974 4.198191 4.167346 19 C 4.096441 4.145686 4.525455 3.378237 5.164104 20 H 4.616930 4.561667 5.195143 3.948621 5.917796 21 O 1.460456 2.258020 1.397964 2.085647 2.063857 22 O 1.463090 1.396576 2.256086 2.088203 3.318759 23 H 3.262295 1.068737 2.246087 3.871093 2.898197 16 17 18 19 20 16 H 0.000000 17 C 5.218544 0.000000 18 H 5.607376 1.086349 0.000000 19 C 5.084031 2.838802 3.922143 0.000000 20 H 5.517684 3.921873 5.005877 1.085700 0.000000 21 O 2.082270 3.824037 3.994914 4.557272 5.294058 22 O 2.082469 4.694119 5.322693 3.879845 4.160217 23 H 3.921820 5.164818 5.725514 4.429057 4.664158 21 22 23 21 O 0.000000 22 O 2.333398 0.000000 23 H 3.319488 2.061167 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6751443 0.7033647 0.6995328 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2773351696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000195 -0.000008 0.000208 Rot= 1.000000 0.000018 -0.000110 0.000050 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) = -0.575243946688E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414645 -0.000351518 0.000382273 2 6 0.000293110 0.000246027 -0.000191625 3 1 0.000026761 0.000100390 -0.000532377 4 1 0.000018408 0.000014163 -0.000048417 5 6 -0.001221020 -0.000011266 -0.000421941 6 1 0.000624220 -0.000168885 0.000344241 7 1 -0.000040381 0.000183502 0.000139539 8 6 0.001080904 -0.000683550 0.000636053 9 1 -0.000926961 0.000385273 -0.000447648 10 1 -0.000106207 0.000175045 -0.000349405 11 6 0.000490658 -0.000647408 -0.002665915 12 6 0.000437133 0.001271406 -0.003549578 13 6 0.000262776 0.000432386 -0.003409542 14 1 0.000670598 -0.000192035 0.000422353 15 1 0.000131487 -0.000732265 0.000701789 16 1 -0.001044172 0.000026128 0.000304570 17 6 0.000006598 -0.000274179 0.000607112 18 1 0.000014318 0.000064554 -0.000003560 19 6 -0.000338300 0.000799872 0.000399281 20 1 0.000019450 -0.000442995 -0.000029618 21 8 -0.000322829 0.000563744 0.002729551 22 8 -0.000742519 -0.001124136 0.004752118 23 1 0.000251324 0.000365747 0.000230746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752118 RMS 0.001060654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23097 NET REACTION COORDINATE UP TO THIS POINT = 23.22394 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102578 -0.634694 1.812632 2 6 0 1.019478 0.821683 1.671165 3 1 0 0.744982 -1.062630 2.745460 4 1 0 0.418561 1.357901 2.400861 5 6 0 2.092113 -0.773888 -0.461532 6 1 0 1.254771 -0.833046 -1.191197 7 1 0 2.919878 -1.364556 -0.895065 8 6 0 2.530156 0.693765 -0.296743 9 1 0 3.577474 0.731427 0.071293 10 1 0 2.535843 1.194876 -1.283041 11 6 0 -2.237025 -0.121605 0.371878 12 6 0 -1.552825 -0.622106 -1.754417 13 6 0 -1.553104 0.719201 -1.643669 14 1 0 -1.492520 -0.188066 1.181113 15 1 0 -1.314186 1.549709 -2.270007 16 1 0 -3.293608 -0.145260 0.665843 17 6 0 1.668990 1.447781 0.676712 18 1 0 1.630599 2.525294 0.541731 19 6 0 1.619435 -1.385607 0.826838 20 1 0 1.691787 -2.468255 0.894482 21 8 0 -1.991821 1.110751 -0.367779 22 8 0 -1.989874 -1.216583 -0.556784 23 1 0 -1.321769 -1.338661 -2.510281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465590 0.000000 3 H 1.086817 2.186342 0.000000 4 H 2.187311 1.086778 2.466631 0.000000 5 C 2.484025 2.871375 3.490405 3.941903 0.000000 6 H 3.014216 3.314605 3.976161 4.289799 1.112229 7 H 3.341692 3.869974 4.251441 4.952928 1.105456 8 C 2.872673 2.484185 3.940402 3.489553 1.540469 9 H 3.320190 3.018457 4.288685 3.974681 2.180865 10 H 3.871017 3.341553 4.953013 4.252129 2.178946 11 C 3.673143 3.630806 3.925785 3.654839 4.456623 12 C 4.446928 4.520607 5.071772 5.007308 3.870422 13 C 4.564176 4.197238 5.265033 4.544626 4.112709 14 H 2.707919 2.751342 2.866785 2.744091 3.986360 15 H 5.223056 4.637763 6.018255 4.985601 4.502506 16 H 4.569586 4.533030 4.634283 4.364628 5.538243 17 C 2.438820 1.342685 3.381667 2.131747 2.531886 18 H 3.446668 2.133396 4.302782 2.507630 3.479099 19 C 1.342685 2.438231 2.133095 3.383266 1.502505 20 H 2.133568 3.446582 2.509650 4.304620 2.206788 21 O 4.168462 3.648119 4.680377 3.679184 4.498797 22 O 3.939034 4.263155 4.290449 4.601760 4.107027 23 H 5.006057 5.256712 5.654243 5.866815 4.021310 6 7 8 9 10 6 H 0.000000 7 H 1.772788 0.000000 8 C 2.181240 2.178659 0.000000 9 H 3.071873 2.399880 1.110740 0.000000 10 H 2.400426 2.617002 1.106313 1.770312 0.000000 11 C 3.891271 5.453781 4.882407 5.884422 5.220359 12 C 2.871290 4.614628 4.530680 5.611171 4.498980 13 C 3.240118 4.990994 4.299753 5.409628 4.132288 14 H 3.686660 5.016363 4.375341 5.270864 4.920599 15 H 3.666182 5.320780 4.405153 5.484488 3.990329 16 H 4.960786 6.521543 5.962111 6.952254 6.290994 17 C 2.977050 3.456073 1.502585 2.126501 2.157783 18 H 3.797726 4.342528 2.206068 2.688790 2.432955 19 C 2.123856 2.157903 2.532911 2.981040 3.456918 20 H 2.686066 2.434921 3.481415 3.804132 4.344257 21 O 3.872560 5.525392 4.541717 5.599439 4.620013 22 O 3.328258 4.923616 4.914033 5.931660 5.179256 23 H 2.938399 4.538851 4.885472 5.912053 4.775573 11 12 13 14 15 11 C 0.000000 12 C 2.289053 0.000000 13 C 2.288478 1.345871 0.000000 14 H 1.101620 2.968057 2.967524 0.000000 15 H 3.259521 2.244897 1.067298 3.868061 0.000000 16 H 1.096969 3.019167 3.018359 1.873833 3.925589 17 C 4.220527 4.535958 4.036941 3.595214 4.194387 18 H 4.689716 5.031163 4.263087 4.186288 4.186811 19 C 4.083745 4.160414 4.538571 3.353189 5.178094 20 H 4.606023 4.577384 5.208782 3.926988 5.932445 21 O 1.458053 2.262360 1.404877 2.082137 2.066481 22 O 1.456871 1.406677 2.262597 2.079782 3.323261 23 H 3.259718 1.066850 2.244845 3.870325 2.898357 16 17 18 19 20 16 H 0.000000 17 C 5.212032 0.000000 18 H 5.603131 1.086613 0.000000 19 C 5.069750 2.837795 3.921295 0.000000 20 H 5.504793 3.922152 5.006366 1.087169 0.000000 21 O 2.083408 3.821791 3.993753 4.549734 5.288814 22 O 2.083812 4.691230 5.321297 3.869120 4.150601 23 H 3.924299 5.183225 5.741202 4.448511 4.685074 21 22 23 21 O 0.000000 22 O 2.334997 0.000000 23 H 3.322485 2.068192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6734892 0.7029748 0.6995203 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2307631370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000178 0.000056 0.000051 Rot= 1.000000 -0.000010 -0.000099 0.000015 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) = -0.575887790738E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400464 0.000206664 0.000398091 2 6 0.000342111 0.000069358 0.000217878 3 1 -0.000201552 -0.000023384 -0.000178439 4 1 -0.000109437 -0.000002091 -0.000029050 5 6 -0.000371635 0.000248197 0.000395674 6 1 -0.000240439 -0.000017729 -0.000395055 7 1 0.000370288 -0.000113727 0.000008187 8 6 -0.000745498 -0.000192409 -0.000218423 9 1 0.000690166 0.000013102 0.000053356 10 1 -0.000201599 -0.000124405 -0.000058054 11 6 0.000757135 0.000007980 0.002298381 12 6 -0.001200182 -0.000226244 0.002077682 13 6 -0.001119755 -0.000016354 0.001787100 14 1 -0.000613270 0.000084444 0.000063943 15 1 0.000137397 0.000223375 -0.000078384 16 1 0.000222932 -0.000004021 -0.000275431 17 6 -0.000027021 0.000076473 0.000156759 18 1 0.000033714 -0.000049300 0.000077815 19 6 0.000012724 -0.000306739 0.000234357 20 1 -0.000059613 0.000250251 -0.000168265 21 8 0.000806386 -0.000492296 -0.002880673 22 8 0.000988626 0.000626756 -0.003443488 23 1 0.000128056 -0.000237899 -0.000043959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443488 RMS 0.000780139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22368 NET REACTION COORDINATE UP TO THIS POINT = 23.44762 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104045 -0.633031 1.818585 2 6 0 1.026991 0.823605 1.679616 3 1 0 0.741983 -1.060591 2.748591 4 1 0 0.433842 1.361891 2.414881 5 6 0 2.088613 -0.776039 -0.458329 6 1 0 1.249924 -0.840768 -1.188869 7 1 0 2.918475 -1.367327 -0.889149 8 6 0 2.522026 0.693530 -0.300975 9 1 0 3.576684 0.735774 0.048362 10 1 0 2.507197 1.190712 -1.288012 11 6 0 -2.222103 -0.124233 0.376764 12 6 0 -1.559593 -0.620556 -1.758049 13 6 0 -1.561749 0.720761 -1.647038 14 1 0 -1.467605 -0.189951 1.174935 15 1 0 -1.332222 1.551843 -2.277877 16 1 0 -3.274322 -0.152274 0.681978 17 6 0 1.672985 1.448635 0.682314 18 1 0 1.641157 2.526929 0.552097 19 6 0 1.616262 -1.385560 0.831359 20 1 0 1.681895 -2.467607 0.896461 21 8 0 -1.992020 1.109042 -0.374895 22 8 0 -1.987216 -1.216550 -0.565719 23 1 0 -1.336623 -1.334062 -2.522064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465277 0.000000 3 H 1.085729 2.184979 0.000000 4 H 2.187340 1.087287 2.464698 0.000000 5 C 2.484787 2.873449 3.489802 3.945168 0.000000 6 H 3.018148 3.323859 3.976169 4.301710 1.114126 7 H 3.341133 3.869941 4.250218 4.953650 1.106299 8 C 2.874538 2.484912 3.942759 3.490428 1.540208 9 H 3.334855 3.028141 4.307400 3.983703 2.180979 10 H 3.865982 3.336554 4.947576 4.247295 2.175246 11 C 3.660736 3.626628 3.910005 3.662858 4.438976 12 C 4.459533 4.538012 5.079438 5.031623 3.875933 13 C 4.577091 4.216489 5.272756 4.570845 4.120507 14 H 2.687748 2.739527 2.848980 2.749761 3.956986 15 H 5.243098 4.664543 6.032622 5.017673 4.520166 16 H 4.548967 4.522047 4.607238 4.364188 5.518193 17 C 2.438881 1.342603 3.381195 2.131851 2.534362 18 H 3.446422 2.133028 4.301558 2.506967 3.482926 19 C 1.342864 2.438686 2.132076 3.384398 1.502640 20 H 2.133047 3.445911 2.508687 4.304450 2.205058 21 O 4.175140 3.662911 4.683829 3.705617 4.495782 22 O 3.947315 4.276587 4.296220 4.625349 4.100971 23 H 5.028871 5.281696 5.672319 5.897130 4.037652 6 7 8 9 10 6 H 0.000000 7 H 1.775150 0.000000 8 C 2.181896 2.179508 0.000000 9 H 3.070836 2.394828 1.111811 0.000000 10 H 2.391124 2.621412 1.105283 1.771063 0.000000 11 C 3.875514 5.438140 4.861567 5.871405 5.183323 12 C 2.875039 4.622310 4.528742 5.611069 4.476651 13 C 3.248661 5.000691 4.299982 5.410924 4.111700 14 H 3.660068 4.988422 4.344652 5.250808 4.875591 15 H 3.684834 5.340275 4.415889 5.493151 3.981380 16 H 4.943976 6.503501 5.939632 6.937318 6.253833 17 C 2.986917 3.456933 1.502635 2.129351 2.155137 18 H 3.811220 4.344417 2.205677 2.684818 2.433413 19 C 2.124223 2.157831 2.534798 2.992724 3.452922 20 H 2.679889 2.434780 3.483168 3.817217 4.340085 21 O 3.869692 5.523570 4.533732 5.597226 4.591667 22 O 3.317922 4.918653 4.904259 5.928376 5.149405 23 H 2.951436 4.557782 4.892192 5.918774 4.761546 11 12 13 14 15 11 C 0.000000 12 C 2.289691 0.000000 13 C 2.290384 1.345905 0.000000 14 H 1.100301 2.965852 2.966782 0.000000 15 H 3.263164 2.245269 1.068333 3.869636 0.000000 16 H 1.095950 3.018827 3.019837 1.873140 3.928932 17 C 4.211768 4.548240 4.052060 3.576444 4.219557 18 H 4.688728 5.048587 4.284511 4.175376 4.219067 19 C 4.065791 4.168492 4.547395 3.325322 5.195117 20 H 4.582869 4.578785 5.211171 3.896744 5.942836 21 O 1.462497 2.256461 1.397943 2.089107 2.062219 22 O 1.461712 1.399901 2.259082 2.086570 3.320316 23 H 3.263582 1.068890 2.244694 3.872202 2.896220 16 17 18 19 20 16 H 0.000000 17 C 5.199881 0.000000 18 H 5.599725 1.086594 0.000000 19 C 5.045902 2.838679 3.922522 0.000000 20 H 5.474564 3.922103 5.006559 1.085989 0.000000 21 O 2.086192 3.829528 4.008702 4.549483 5.282653 22 O 2.084723 4.696581 5.331813 3.868520 4.143126 23 H 3.926472 5.202806 5.764103 4.468515 4.699222 21 22 23 21 O 0.000000 22 O 2.333413 0.000000 23 H 3.317926 2.065035 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6721338 0.7024824 0.6992053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2160030732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000132 -0.000046 0.000027 Rot= 1.000000 0.000005 -0.000157 0.000013 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) = -0.576331789550E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301833 0.000118102 -0.000272642 2 6 0.000347435 0.000284416 0.000389135 3 1 -0.000175566 -0.000248145 0.000418279 4 1 0.000031348 -0.000117497 -0.000168933 5 6 -0.000904464 -0.000203894 0.000187790 6 1 0.000431596 -0.000004783 0.000146126 7 1 0.000037815 0.000178196 0.000111797 8 6 -0.000377505 -0.000408608 0.000109208 9 1 0.000030990 0.000137782 0.000031559 10 1 0.000038199 0.000340324 -0.000599067 11 6 0.000916131 0.000102290 -0.002303235 12 6 -0.000098470 -0.000256201 -0.002521319 13 6 -0.000167381 -0.000187419 -0.001862167 14 1 -0.000246307 0.000180936 -0.000298714 15 1 0.000246616 -0.000090695 0.000073590 16 1 0.000028888 0.000161827 -0.000160311 17 6 0.000280512 -0.000177817 0.000233824 18 1 -0.000031736 -0.000012302 -0.000022631 19 6 -0.000154777 0.000501610 -0.000034070 20 1 0.000057081 -0.000357232 -0.000002622 21 8 -0.000626343 0.000067612 0.003598751 22 8 -0.000140817 -0.000249219 0.002373128 23 1 0.000174921 0.000240715 0.000572525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598751 RMS 0.000754596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23838 NET REACTION COORDINATE UP TO THIS POINT = 23.68600 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102105 -0.631577 1.821775 2 6 0 1.033648 0.825689 1.686551 3 1 0 0.736545 -1.059257 2.753075 4 1 0 0.451867 1.365795 2.429267 5 6 0 2.091076 -0.779431 -0.453278 6 1 0 1.265306 -0.860986 -1.192729 7 1 0 2.932753 -1.365104 -0.867273 8 6 0 2.511618 0.695434 -0.309234 9 1 0 3.574485 0.750988 0.014030 10 1 0 2.467277 1.189594 -1.299212 11 6 0 -2.218228 -0.125463 0.369960 12 6 0 -1.566368 -0.620616 -1.767605 13 6 0 -1.567677 0.720923 -1.652405 14 1 0 -1.463874 -0.192696 1.166880 15 1 0 -1.342423 1.554334 -2.281829 16 1 0 -3.268595 -0.152065 0.677713 17 6 0 1.677408 1.449314 0.686901 18 1 0 1.654385 2.529153 0.564416 19 6 0 1.612562 -1.385336 0.835041 20 1 0 1.672858 -2.469044 0.901240 21 8 0 -1.986050 1.108869 -0.367242 22 8 0 -1.984483 -1.217901 -0.567625 23 1 0 -1.343388 -1.333686 -2.527583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465126 0.000000 3 H 1.088056 2.186039 0.000000 4 H 2.186630 1.087112 2.463082 0.000000 5 C 2.485114 2.876357 3.491956 3.949439 0.000000 6 H 3.027622 3.344965 3.986009 4.328868 1.111457 7 H 3.334713 3.863701 4.245443 4.947705 1.105814 8 C 2.879042 2.486869 3.950641 3.491611 1.540400 9 H 3.360370 3.042820 4.339730 3.995260 2.181985 10 H 3.862760 3.332041 4.947100 4.241990 2.175819 11 C 3.659034 3.634941 3.909206 3.687004 4.435707 12 C 4.472641 4.558846 5.092384 5.062889 3.889676 13 C 4.585512 4.233970 5.280790 4.599399 4.132245 14 H 2.684354 2.746777 2.847594 2.773550 3.950550 15 H 5.252951 4.682380 6.041791 5.044745 4.536406 16 H 4.543328 4.525821 4.601225 4.383341 5.513511 17 C 2.439061 1.342622 3.383376 2.131846 2.537407 18 H 3.446183 2.132203 4.302249 2.505418 3.489001 19 C 1.342521 2.439024 2.133679 3.384892 1.501953 20 H 2.132939 3.446820 2.508679 4.304844 2.205543 21 O 4.166251 3.662900 4.674364 3.718859 4.494000 22 O 3.947155 4.285637 4.296069 4.646789 4.100673 23 H 5.038879 5.298313 5.682146 5.922879 4.050368 6 7 8 9 10 6 H 0.000000 7 H 1.772127 0.000000 8 C 2.180894 2.175909 0.000000 9 H 3.063827 2.380412 1.112327 0.000000 10 H 2.379275 2.632436 1.107346 1.772819 0.000000 11 C 3.888187 5.440593 4.848362 5.869444 5.144848 12 C 2.899421 4.648328 4.526456 5.611051 4.445958 13 C 3.277123 5.022132 4.294812 5.405529 4.077408 14 H 3.669168 4.984240 4.332692 5.254014 4.842136 15 H 3.717548 5.366677 4.413895 5.485647 3.951252 16 H 4.955541 6.505010 5.924793 6.934242 6.213575 17 C 3.006713 3.451420 1.502174 2.130567 2.153135 18 H 3.838227 4.341566 2.204685 2.674243 2.434815 19 C 2.123060 2.154342 2.539148 3.014479 3.451932 20 H 2.671452 2.435910 3.490371 3.843428 4.342663 21 O 3.890125 5.528580 4.517002 5.585069 4.550517 22 O 3.328554 4.928556 4.893111 5.925957 5.113650 23 H 2.968259 4.587264 4.888708 5.915330 4.732547 11 12 13 14 15 11 C 0.000000 12 C 2.288948 0.000000 13 C 2.286821 1.346477 0.000000 14 H 1.099386 2.967292 2.965442 0.000000 15 H 3.258947 2.246104 1.068404 3.867875 0.000000 16 H 1.094848 3.016074 3.014081 1.870281 3.921840 17 C 4.213828 4.564131 4.066139 3.576902 4.236008 18 H 4.699141 5.072733 4.308791 4.182698 4.246439 19 C 4.059375 4.179014 4.553860 3.316167 5.204659 20 H 4.573312 4.586067 5.215177 3.884767 5.950750 21 O 1.456348 2.264568 1.406123 2.078526 2.068415 22 O 1.458466 1.404109 2.260424 2.081006 3.322051 23 H 3.258973 1.065718 2.244474 3.868518 2.898457 16 17 18 19 20 16 H 0.000000 17 C 5.198792 0.000000 18 H 5.606915 1.087007 0.000000 19 C 5.037003 2.839259 3.924055 0.000000 20 H 5.462263 3.924219 5.009568 1.087402 0.000000 21 O 2.080098 3.827276 4.017208 4.540545 5.272392 22 O 2.082263 4.700778 5.344463 3.864484 4.135102 23 H 3.921298 5.215669 5.785207 4.477448 4.705699 21 22 23 21 O 0.000000 22 O 2.335383 0.000000 23 H 3.323576 2.065392 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6685896 0.7020303 0.6988011 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1064160570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000037 0.000025 -0.000141 Rot= 1.000000 0.000059 -0.000068 -0.000016 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) = -0.576678560388E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028505 -0.000054980 0.000810385 2 6 0.000675142 0.000054800 0.000331261 3 1 0.000151420 0.000148085 -0.000602599 4 1 -0.000104177 -0.000028696 -0.000194054 5 6 0.000161736 -0.000045941 0.000575965 6 1 -0.000565236 -0.000001143 -0.000502611 7 1 0.000367706 -0.000269919 -0.000208641 8 6 -0.000441348 0.000126163 -0.000378867 9 1 -0.000397645 0.000118498 0.000039338 10 1 0.000201222 -0.000098413 0.000095696 11 6 0.000678598 -0.000623238 0.001628563 12 6 -0.000980551 0.001613241 0.001865721 13 6 -0.001018504 0.000463946 0.001444126 14 1 0.000188891 -0.000260466 0.000819407 15 1 0.000070724 -0.000239733 0.000380096 16 1 -0.000862463 -0.000156705 0.000131928 17 6 0.000225992 -0.000038780 0.000496807 18 1 -0.000097468 -0.000108616 -0.000128090 19 6 -0.000294160 -0.000054093 0.000337580 20 1 0.000046857 0.000264694 -0.000158464 21 8 0.001183912 -0.000351908 -0.004498537 22 8 0.000625676 0.000105895 -0.001659301 23 1 0.000212178 -0.000562692 -0.000625710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498537 RMS 0.000811321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23634 NET REACTION COORDINATE UP TO THIS POINT = 23.92234 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100959 -0.632459 1.825522 2 6 0 1.042073 0.825314 1.694982 3 1 0 0.727620 -1.062323 2.750616 4 1 0 0.468827 1.367585 2.443158 5 6 0 2.095074 -0.783120 -0.449827 6 1 0 1.276467 -0.880561 -1.198160 7 1 0 2.948099 -1.364968 -0.850092 8 6 0 2.501499 0.697084 -0.316862 9 1 0 3.568913 0.771548 -0.018287 10 1 0 2.429718 1.186842 -1.309387 11 6 0 -2.210515 -0.127467 0.373825 12 6 0 -1.568750 -0.616925 -1.768332 13 6 0 -1.572636 0.723919 -1.654455 14 1 0 -1.449072 -0.192499 1.165768 15 1 0 -1.345346 1.555308 -2.282927 16 1 0 -3.261209 -0.158010 0.689782 17 6 0 1.681449 1.448582 0.693092 18 1 0 1.662815 2.528879 0.574875 19 6 0 1.609188 -1.385475 0.837172 20 1 0 1.661828 -2.469185 0.899179 21 8 0 -1.991096 1.108351 -0.378572 22 8 0 -1.981304 -1.217484 -0.568954 23 1 0 -1.347978 -1.330117 -2.532914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464790 0.000000 3 H 1.086261 2.185501 0.000000 4 H 2.186604 1.087399 2.462916 0.000000 5 C 2.487605 2.880291 3.491521 3.954690 0.000000 6 H 3.038916 3.366781 3.990877 4.354956 1.113379 7 H 3.332778 3.861046 4.241134 4.945618 1.107435 8 C 2.884269 2.488751 3.956208 3.492712 1.540736 9 H 3.385508 3.053376 4.370681 4.003062 2.185274 10 H 3.860455 3.329039 4.943633 4.237849 2.175219 11 C 3.650794 3.637660 3.893036 3.700837 4.432424 12 C 4.476983 4.570666 5.088476 5.081993 3.897395 13 C 4.593267 4.250377 5.280765 4.623019 4.144199 14 H 2.670487 2.742592 2.829545 2.782791 3.939537 15 H 5.258335 4.696426 6.040342 5.065802 4.545876 16 H 4.532496 4.527205 4.579910 4.394876 5.511737 17 C 2.439282 1.342031 3.383465 2.130668 2.541229 18 H 3.445846 2.131219 4.301763 2.502937 3.493737 19 C 1.342448 2.438247 2.131398 3.385108 1.501760 20 H 2.132193 3.445449 2.505958 4.304407 2.202348 21 O 4.177230 3.685084 4.679215 3.752410 4.503279 22 O 3.946659 4.294093 4.287410 4.664606 4.101186 23 H 5.047770 5.313504 5.682914 5.944718 4.061165 6 7 8 9 10 6 H 0.000000 7 H 1.774867 0.000000 8 C 2.183198 2.176200 0.000000 9 H 3.062168 2.375292 1.110885 0.000000 10 H 2.369919 2.644127 1.109109 1.771207 0.000000 11 C 3.898376 5.444326 4.833220 5.862062 5.108070 12 C 2.913737 4.669547 4.516671 5.602330 4.410437 13 C 3.301507 5.044551 4.288176 5.395817 4.043786 14 H 3.672894 4.977298 4.312373 5.245145 4.803539 15 H 3.739530 5.386530 4.404563 5.467433 3.915949 16 H 4.967586 6.510259 5.912134 6.929359 6.179965 17 C 3.027499 3.449911 1.502411 2.127665 2.153680 18 H 3.862279 4.341029 2.203192 2.659561 2.437140 19 C 2.123256 2.154057 2.542650 3.037281 3.449319 20 H 2.659146 2.435926 3.494147 3.870538 4.339810 21 O 3.912092 5.543942 4.511802 5.581841 4.518427 22 O 3.335040 4.939616 4.881050 5.921520 5.078006 23 H 2.978487 4.614042 4.882510 5.908990 4.701392 11 12 13 14 15 11 C 0.000000 12 C 2.289163 0.000000 13 C 2.290342 1.345677 0.000000 14 H 1.100544 2.967053 2.967953 0.000000 15 H 3.261684 2.243505 1.066699 3.867698 0.000000 16 H 1.097597 3.019495 3.020683 1.873924 3.929757 17 C 4.211086 4.570418 4.077398 3.566052 4.246124 18 H 4.700987 5.082294 4.323879 4.175990 4.261913 19 C 4.048137 4.180743 4.558701 3.299110 5.206966 20 H 4.555731 4.580734 5.213321 3.864204 5.946885 21 O 1.463383 2.255302 1.396701 2.090690 2.059935 22 O 1.459283 1.403346 2.261497 2.084017 3.321223 23 H 3.261820 1.068629 2.245267 3.871000 2.896235 16 17 18 19 20 16 H 0.000000 17 C 5.197212 0.000000 18 H 5.610578 1.086906 0.000000 19 C 5.024855 2.838637 3.923499 0.000000 20 H 5.442580 3.923232 5.008574 1.086758 0.000000 21 O 2.087639 3.840808 4.034603 4.545245 5.270224 22 O 2.084481 4.702811 5.350064 3.859670 4.122449 23 H 3.926839 5.225486 5.797850 4.483902 4.704857 21 22 23 21 O 0.000000 22 O 2.333634 0.000000 23 H 3.316763 2.066622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6659587 0.7012543 0.6984519 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.0264109990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000039 -0.000058 -0.000055 Rot= 1.000000 -0.000009 -0.000113 -0.000039 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) = -0.576817319940E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137016 0.000207397 -0.000180835 2 6 0.000266518 -0.000017553 0.000825838 3 1 0.000002441 -0.000063086 0.000312007 4 1 -0.000007589 -0.000119484 -0.000124777 5 6 0.000295375 -0.000020359 0.000174314 6 1 0.000189138 0.000196566 0.000139844 7 1 -0.000245928 0.000080220 -0.000000028 8 6 -0.001254086 0.000479140 -0.000975301 9 1 0.000209165 -0.000376881 0.000192620 10 1 0.000156498 -0.000280458 0.000747483 11 6 0.000101061 0.000671172 -0.001288302 12 6 -0.000148548 -0.001554003 -0.001080329 13 6 0.000029153 -0.001153407 -0.001576636 14 1 -0.000280761 0.000437174 -0.000310591 15 1 0.000179000 0.000594575 -0.000619558 16 1 0.000701221 0.000288207 -0.000407752 17 6 0.000311367 -0.000048107 -0.000453891 18 1 -0.000059573 0.000078403 -0.000082643 19 6 -0.000155865 0.000109007 -0.000074896 20 1 0.000056734 -0.000214682 0.000030786 21 8 -0.000881640 0.000037098 0.004502739 22 8 0.000411846 0.000387148 -0.000253892 23 1 -0.000012543 0.000281915 0.000503799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502739 RMS 0.000746967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23179 NET REACTION COORDINATE UP TO THIS POINT = 24.15413 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636808 -0.698433 1.451508 2 6 0 0.636746 0.698262 1.451574 3 1 0 0.187105 -1.252101 2.270471 4 1 0 0.186996 1.251809 2.270592 5 6 0 2.119618 -0.771311 -0.578370 6 1 0 2.060180 -1.156459 -1.613424 7 1 0 3.090904 -1.137656 -0.183481 8 6 0 2.119558 0.771472 -0.578286 9 1 0 3.090802 1.137855 -0.183329 10 1 0 2.060118 1.156725 -1.613300 11 6 0 -2.365230 -0.000013 0.323603 12 6 0 -0.571901 -0.706691 -0.948495 13 6 0 -0.571900 0.706726 -0.948460 14 1 0 -2.199485 -0.000049 1.408900 15 1 0 -0.272002 1.407593 -1.706413 16 1 0 -3.410830 -0.000001 -0.008956 17 6 0 1.015934 1.352755 0.274223 18 1 0 0.872372 2.428994 0.184871 19 6 0 1.016064 -1.352780 0.274095 20 1 0 0.872586 -2.429017 0.184618 21 8 0 -1.711298 1.163840 -0.248651 22 8 0 -1.711301 -1.163840 -0.248718 23 1 0 -0.271963 -1.407549 -1.706434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396695 0.000000 3 H 1.086039 2.162565 0.000000 4 H 2.162561 1.086038 2.503910 0.000000 5 C 2.514844 2.911911 3.475868 3.993072 0.000000 6 H 3.410218 3.854914 4.313027 4.939043 1.105987 7 H 2.981391 3.473743 3.803554 4.490511 1.110650 8 C 2.911912 2.514840 3.993074 3.475863 1.542783 9 H 3.473720 2.981365 4.490488 3.803525 2.178112 10 H 3.854928 3.410224 4.939059 4.313032 2.189051 11 C 3.282102 3.282038 3.445640 3.445531 4.639215 12 C 2.687203 3.032334 3.351911 3.843717 2.717617 13 C 3.032374 2.687203 3.843775 3.351915 3.092867 14 H 2.921320 2.921244 2.829443 2.829302 4.816507 15 H 3.903043 3.361823 4.806283 4.006434 3.426361 16 H 4.359373 4.359311 4.439446 4.439337 5.612932 17 C 2.395226 1.399392 3.384854 2.163982 2.541001 18 H 3.382404 2.157657 4.285998 2.491131 3.518538 19 C 1.399395 2.395227 2.163984 3.384853 1.510839 20 H 2.157667 3.382407 2.491144 4.286000 2.210255 21 O 3.445606 2.936126 3.973246 3.155605 4.304584 22 O 2.936152 3.445539 3.155637 3.973136 3.865060 23 H 3.361742 3.902974 4.006330 4.806200 2.719740 6 7 8 9 10 6 H 0.000000 7 H 1.762806 0.000000 8 C 2.189053 2.178108 0.000000 9 H 2.893307 2.275511 1.110649 0.000000 10 H 2.313184 2.893283 1.105987 1.762806 0.000000 11 C 4.967262 5.596496 4.639172 5.596428 4.967227 12 C 2.751776 3.766579 3.092890 4.171716 3.292690 13 C 3.292640 4.171699 2.717567 3.766521 2.751732 14 H 5.349436 5.640748 4.816460 5.640669 5.349396 15 H 3.467287 4.484055 2.719720 3.701485 2.347421 16 H 5.817531 6.602822 5.612887 6.602752 5.817491 17 C 3.309050 3.273704 1.510843 2.135559 2.165985 18 H 4.183327 4.216463 2.210263 2.593076 2.502564 19 C 2.165975 2.135560 2.541004 3.273689 3.309067 20 H 2.502546 2.593076 3.518535 4.216449 4.183335 21 O 4.633620 5.325624 3.864980 4.802614 4.010722 22 O 4.010803 4.802719 4.304594 5.325623 4.633649 23 H 2.347464 3.701500 3.426401 4.484096 3.467387 11 12 13 14 15 11 C 0.000000 12 C 2.309471 0.000000 13 C 2.309471 1.413417 0.000000 14 H 1.097881 2.950539 2.950544 0.000000 15 H 3.237889 2.265960 1.075010 3.924516 0.000000 16 H 1.097212 3.072729 3.072727 1.864852 3.836004 17 C 3.642072 2.873599 2.105593 3.668308 2.363198 18 H 4.049863 3.633588 2.517254 4.103023 2.435119 19 C 3.642194 2.105656 2.873645 3.668435 3.633343 20 H 4.050042 2.517319 3.633634 4.103215 4.427828 21 O 1.452465 2.299324 1.413122 2.083372 2.063022 22 O 1.452470 1.413119 2.299324 2.083370 3.287662 23 H 3.237897 1.075005 2.265976 3.924500 2.815142 16 17 18 19 20 16 H 0.000000 17 C 4.637497 0.000000 18 H 4.927819 1.089442 0.000000 19 C 4.637620 2.705535 3.785554 0.000000 20 H 4.928006 3.785548 4.858011 1.089440 0.000000 21 O 2.073738 2.783322 2.909279 3.747685 4.446662 22 O 2.073742 3.747602 4.446551 2.783442 2.909455 23 H 3.836028 3.633312 4.427820 2.363156 2.435050 21 22 23 21 O 0.000000 22 O 2.327680 0.000000 23 H 3.287683 2.063013 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574730 1.0844381 0.9968106 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3012648699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.012174 0.000274 -0.013092 Rot= 0.999965 0.000015 0.008194 -0.001658 Ang= 0.96 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) = -0.736978366302E-02 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368484 0.005105822 0.003333428 2 6 -0.001370075 -0.005110127 0.003338960 3 1 0.000800613 -0.000160477 0.000280805 4 1 0.000800529 0.000161124 0.000281122 5 6 0.000693925 -0.000110909 0.000140079 6 1 0.000225811 0.000030273 -0.000024770 7 1 -0.000087990 -0.000050483 0.000177011 8 6 0.000693583 0.000111259 0.000141196 9 1 -0.000087561 0.000050021 0.000176881 10 1 0.000225573 -0.000029834 -0.000024342 11 6 0.000660334 -0.000000925 -0.000322437 12 6 0.010710627 -0.007319445 0.009126409 13 6 0.010713195 0.007318059 0.009130200 14 1 0.000007346 0.000000315 -0.000017281 15 1 -0.001154161 -0.000728041 -0.000908728 16 1 0.000063191 -0.000000293 -0.000045657 17 6 -0.010150317 -0.002759020 -0.011317513 18 1 -0.000009360 -0.000075255 0.000067374 19 6 -0.010153344 0.002763308 -0.011308182 20 1 -0.000009871 0.000075095 0.000068183 21 8 -0.000026060 -0.000483875 -0.000691324 22 8 -0.000022726 0.000485117 -0.000689851 23 1 -0.001154778 0.000728289 -0.000911560 ------------------------------------------------------------------- Cartesian Forces: Max 0.011317513 RMS 0.003935849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt101 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 0.25793 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635314 -0.692580 1.455098 2 6 0 0.635252 0.692408 1.455165 3 1 0 0.198066 -1.254750 2.274962 4 1 0 0.197958 1.254460 2.275083 5 6 0 2.120440 -0.771437 -0.578232 6 1 0 2.063528 -1.155994 -1.613987 7 1 0 3.089720 -1.138413 -0.180887 8 6 0 2.120381 0.771598 -0.578148 9 1 0 3.089620 1.138608 -0.180737 10 1 0 2.063465 1.156263 -1.613861 11 6 0 -2.364417 -0.000013 0.323200 12 6 0 -0.559388 -0.714542 -0.937483 13 6 0 -0.559385 0.714576 -0.937444 14 1 0 -2.199367 -0.000047 1.408633 15 1 0 -0.287175 1.400158 -1.722037 16 1 0 -3.410004 -0.000003 -0.009587 17 6 0 1.003878 1.349272 0.261240 18 1 0 0.872026 2.428349 0.185636 19 6 0 1.004006 -1.349296 0.261117 20 1 0 0.872237 -2.428372 0.185388 21 8 0 -1.711322 1.163427 -0.249268 22 8 0 -1.711323 -1.163426 -0.249335 23 1 0 -0.287144 -1.400108 -1.722075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384988 0.000000 3 H 1.086000 2.157458 0.000000 4 H 2.157457 1.086000 2.509210 0.000000 5 C 2.519177 2.912616 3.474166 3.992694 0.000000 6 H 3.416698 3.856974 4.314350 4.941205 1.106305 7 H 2.983174 3.471741 3.795575 4.485524 1.109981 8 C 2.912616 2.519174 3.992695 3.474161 1.543035 9 H 3.471718 2.983151 4.485499 3.795548 2.178436 10 H 3.856987 3.416705 4.941219 4.314354 2.189018 11 C 3.280126 3.280062 3.456885 3.456778 4.639140 12 C 2.674367 3.021826 3.344453 3.843322 2.704399 13 C 3.021862 2.674364 3.843374 3.344454 3.085244 14 H 2.918420 2.918343 2.841213 2.841072 4.816993 15 H 3.914681 3.383252 4.822862 4.029088 3.438128 16 H 4.357701 4.357640 4.451036 4.450931 5.612867 17 C 2.393804 1.411670 3.389003 2.171189 2.539455 18 H 3.377539 2.163621 4.287741 2.489613 3.518617 19 C 1.411666 2.393801 2.171186 3.389000 1.511573 20 H 2.163624 3.377538 2.489621 4.287742 2.210557 21 O 3.443302 2.938258 3.983099 3.166384 4.305150 22 O 2.938280 3.443233 3.166414 3.982990 3.865778 23 H 3.383187 3.914625 4.029002 4.822793 2.738625 6 7 8 9 10 6 H 0.000000 7 H 1.762712 0.000000 8 C 2.189019 2.178434 0.000000 9 H 2.893487 2.277021 1.109980 0.000000 10 H 2.312257 2.893467 1.106304 1.762712 0.000000 11 C 4.969474 5.594432 4.639097 5.594366 4.969439 12 C 2.744489 3.750745 3.085270 4.161981 3.291922 13 C 3.291871 4.161960 2.704347 3.750686 2.744443 14 H 5.352076 5.638874 4.816945 5.638796 5.352034 15 H 3.474390 4.496988 2.738594 3.721123 2.365733 16 H 5.819790 6.600888 5.612823 6.600821 5.819751 17 C 3.303890 3.276399 1.511575 2.142439 2.162402 18 H 4.183997 4.215957 2.210561 2.591406 2.505179 19 C 2.162398 2.142438 2.539458 3.276383 3.303910 20 H 2.505169 2.591406 3.518616 4.215944 4.184009 21 O 4.635910 5.324767 3.865701 4.801496 4.013874 22 O 4.013954 4.801596 4.305159 5.324765 4.635937 23 H 2.365783 3.721149 3.438176 4.497037 3.474493 11 12 13 14 15 11 C 0.000000 12 C 2.314736 0.000000 13 C 2.314736 1.429118 0.000000 14 H 1.097910 2.950305 2.950306 0.000000 15 H 3.233947 2.271911 1.076897 3.926596 0.000000 16 H 1.097269 3.081812 3.081812 1.864669 3.826878 17 C 3.629025 2.853080 2.069655 3.660322 2.367022 18 H 4.048510 3.631543 2.499453 4.101986 2.457669 19 C 3.629145 2.069724 2.853122 3.660447 3.627609 20 H 4.048684 2.499520 3.631586 4.102175 4.431721 21 O 1.451842 2.308107 1.414925 2.083386 2.062349 22 O 1.451846 1.414921 2.308105 2.083386 3.281618 23 H 3.233958 1.076895 2.271927 3.926590 2.800267 16 17 18 19 20 16 H 0.000000 17 C 4.623445 0.000000 18 H 4.926539 1.089728 0.000000 19 C 4.623565 2.698568 3.780704 0.000000 20 H 4.926720 3.780698 4.856721 1.089726 0.000000 21 O 2.072809 2.769019 2.909099 3.734605 4.445753 22 O 2.072812 3.734522 4.445643 2.769137 2.909270 23 H 3.826900 3.627584 4.431718 2.367002 2.457622 21 22 23 21 O 0.000000 22 O 2.326853 0.000000 23 H 3.281640 2.062346 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9607698 1.0871435 0.9990811 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4271688829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000043 0.000000 -0.000193 Rot= 1.000000 0.000000 -0.000058 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) = -0.112009738936E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002681847 0.008942754 0.006478516 2 6 -0.002681496 -0.008943818 0.006478282 3 1 0.001707054 -0.000366402 0.000595726 4 1 0.001707132 0.000366616 0.000595717 5 6 0.001433709 -0.000204131 0.000291235 6 1 0.000475595 0.000084922 -0.000064846 7 1 -0.000187909 -0.000125441 0.000368130 8 6 0.001434621 0.000204137 0.000291709 9 1 -0.000187736 0.000125120 0.000368112 10 1 0.000475685 -0.000084708 -0.000064773 11 6 0.001454988 -0.000000496 -0.000670549 12 6 0.021885113 -0.014562600 0.018498225 13 6 0.021886938 0.014561378 0.018504318 14 1 0.000016369 0.000000117 -0.000029442 15 1 -0.002340753 -0.001535562 -0.001779099 16 1 0.000133284 -0.000000221 -0.000098724 17 6 -0.021057064 -0.005705119 -0.022764648 18 1 0.000025013 -0.000162091 0.000169448 19 6 -0.021057849 0.005706649 -0.022760188 20 1 0.000024580 0.000162178 0.000169723 21 8 -0.000063602 -0.001003658 -0.001399004 22 8 -0.000060200 0.001003927 -0.001397747 23 1 -0.002341626 0.001536450 -0.001780120 ------------------------------------------------------------------- Cartesian Forces: Max 0.022764648 RMS 0.007945339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt102 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.51574 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633803 -0.687316 1.458759 2 6 0 0.633742 0.687144 1.458825 3 1 0 0.209666 -1.257603 2.279557 4 1 0 0.209558 1.257314 2.279679 5 6 0 2.121260 -0.771549 -0.578061 6 1 0 2.066856 -1.155407 -1.614526 7 1 0 3.088449 -1.139306 -0.178293 8 6 0 2.121201 0.771709 -0.577976 9 1 0 3.088350 1.139500 -0.178143 10 1 0 2.066795 1.155677 -1.614401 11 6 0 -2.363557 -0.000013 0.322809 12 6 0 -0.546832 -0.722640 -0.926632 13 6 0 -0.546829 0.722674 -0.926589 14 1 0 -2.199248 -0.000047 1.408407 15 1 0 -0.302434 1.391625 -1.736462 16 1 0 -3.409110 -0.000004 -0.010271 17 6 0 0.991701 1.345930 0.248159 18 1 0 0.872141 2.427705 0.186676 19 6 0 0.991829 -1.345953 0.248038 20 1 0 0.872349 -2.427728 0.186429 21 8 0 -1.711350 1.162992 -0.249873 22 8 0 -1.711350 -1.162991 -0.249939 23 1 0 -0.302407 -1.391571 -1.736507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374460 0.000000 3 H 1.085739 2.153017 0.000000 4 H 2.153017 1.085738 2.514917 0.000000 5 C 2.523541 2.913658 3.472236 3.992188 0.000000 6 H 3.423132 3.859314 4.315494 4.943239 1.106601 7 H 2.984882 3.470110 3.787138 4.480338 1.109286 8 C 2.913658 2.523539 3.992189 3.472231 1.543258 9 H 3.470087 2.984861 4.480314 3.787111 2.178831 10 H 3.859326 3.423139 4.943254 4.315497 2.188873 11 C 3.278252 3.278189 3.468699 3.468593 4.639011 12 C 2.661811 3.011918 3.337383 3.843536 2.691210 13 C 3.011952 2.661806 3.843587 3.337382 3.077803 14 H 2.915657 2.915579 2.853632 2.853492 4.817475 15 H 3.925300 3.403319 4.838292 4.050872 3.448986 16 H 4.356098 4.356038 4.463228 4.463124 5.612723 17 C 2.393268 1.424024 3.393603 2.178686 2.538161 18 H 3.373183 2.169044 4.289583 2.487869 3.518572 19 C 1.424018 2.393264 2.178682 3.393598 1.512612 20 H 2.169046 3.373181 2.487876 4.289583 2.210691 21 O 3.441338 2.940329 3.993444 3.177643 4.305700 22 O 2.940350 3.441268 3.177672 3.993336 3.866496 23 H 3.403262 3.925249 4.050795 4.838228 2.756916 6 7 8 9 10 6 H 0.000000 7 H 1.762577 0.000000 8 C 2.188873 2.178829 0.000000 9 H 2.893656 2.278806 1.109285 0.000000 10 H 2.311084 2.893636 1.106601 1.762576 0.000000 11 C 4.971596 5.592268 4.638969 5.592203 4.971561 12 C 2.737125 3.734822 3.077831 4.152391 3.291223 13 C 3.291169 4.152369 2.691156 3.734761 2.737079 14 H 5.354683 5.636956 4.817428 5.636879 5.354641 15 H 3.480772 4.509057 2.756881 3.740234 2.384076 16 H 5.821924 6.598827 5.612679 6.598760 5.821886 17 C 3.298824 3.279423 1.512614 2.149485 2.158970 18 H 4.184539 4.215305 2.210694 2.589237 2.507814 19 C 2.158967 2.149483 2.538164 3.279406 3.298846 20 H 2.507806 2.589238 3.518572 4.215292 4.184552 21 O 4.638114 5.323887 3.866420 4.800294 4.017010 22 O 4.017088 4.800392 4.305708 5.323884 4.638141 23 H 2.384127 3.740264 3.449037 4.509108 3.480876 11 12 13 14 15 11 C 0.000000 12 C 2.320297 0.000000 13 C 2.320296 1.445315 0.000000 14 H 1.097962 2.950428 2.950428 0.000000 15 H 3.228852 2.277207 1.078479 3.927449 0.000000 16 H 1.097325 3.091044 3.091044 1.864514 3.816779 17 C 3.615922 2.833055 2.033607 3.652394 2.369725 18 H 4.047480 3.630099 2.481928 4.101224 2.480232 19 C 3.616042 2.033678 2.833097 3.652519 3.620455 20 H 4.047651 2.481995 3.630139 4.101411 4.434532 21 O 1.451179 2.317264 1.417016 2.083410 2.060890 22 O 1.451183 1.417012 2.317261 2.083410 3.274272 23 H 3.228863 1.078476 2.277222 3.927446 2.783196 16 17 18 19 20 16 H 0.000000 17 C 4.609279 0.000000 18 H 4.925614 1.090098 0.000000 19 C 4.609399 2.691883 3.776054 0.000000 20 H 4.925791 3.776049 4.855433 1.090095 0.000000 21 O 2.071800 2.754630 2.909381 3.721545 4.445124 22 O 2.071803 3.721460 4.445015 2.754747 2.909548 23 H 3.816798 3.620432 4.434531 2.369715 2.480192 21 22 23 21 O 0.000000 22 O 2.325983 0.000000 23 H 3.274293 2.060886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9637015 1.0898033 1.0012697 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5484072098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000021 0.000000 -0.000156 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.173241200210E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003439465 0.009939147 0.007986560 2 6 -0.003438814 -0.009939769 0.007985015 3 1 0.002487756 -0.000591336 0.000874563 4 1 0.002487794 0.000591600 0.000874545 5 6 0.001807657 -0.000218147 0.000303292 6 1 0.000742219 0.000144883 -0.000121145 7 1 -0.000338596 -0.000227608 0.000603047 8 6 0.001808796 0.000218084 0.000303598 9 1 -0.000338485 0.000227309 0.000603098 10 1 0.000742402 -0.000144722 -0.000121099 11 6 0.002317427 -0.000000457 -0.001003674 12 6 0.030791188 -0.018949301 0.026148809 13 6 0.030792631 0.018948529 0.026155165 14 1 0.000028221 0.000000059 -0.000040869 15 1 -0.003097272 -0.002117475 -0.002381882 16 1 0.000199201 -0.000000189 -0.000150772 17 6 -0.030349089 -0.008497885 -0.031047567 18 1 -0.000003168 -0.000239761 0.000192723 19 6 -0.030349846 0.008499132 -0.031043465 20 1 -0.000003654 0.000239815 0.000192812 21 8 0.000123825 -0.001457867 -0.001965414 22 8 0.000127316 0.001457890 -0.001964260 23 1 -0.003098042 0.002118068 -0.002383080 ------------------------------------------------------------------- Cartesian Forces: Max 0.031047567 RMS 0.010985585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt103 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77358 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632387 -0.683135 1.462049 2 6 0 0.632326 0.682962 1.462114 3 1 0 0.222025 -1.260768 2.284228 4 1 0 0.221917 1.260481 2.284350 5 6 0 2.121974 -0.771628 -0.577938 6 1 0 2.070623 -1.154689 -1.615147 7 1 0 3.086679 -1.140498 -0.175149 8 6 0 2.121915 0.771789 -0.577853 9 1 0 3.086581 1.140690 -0.174998 10 1 0 2.070562 1.154960 -1.615021 11 6 0 -2.362565 -0.000014 0.322389 12 6 0 -0.534033 -0.730358 -0.915615 13 6 0 -0.534029 0.730391 -0.915571 14 1 0 -2.199094 -0.000046 1.408187 15 1 0 -0.317132 1.382249 -1.749400 16 1 0 -3.408091 -0.000005 -0.011031 17 6 0 0.979015 1.342384 0.235214 18 1 0 0.872014 2.426789 0.187455 19 6 0 0.979143 -1.342407 0.235095 20 1 0 0.872219 -2.426811 0.187208 21 8 0 -1.711288 1.162528 -0.250486 22 8 0 -1.711287 -1.162527 -0.250552 23 1 0 -0.317108 -1.382193 -1.749450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366097 0.000000 3 H 1.085374 2.149955 0.000000 4 H 2.149955 1.085373 2.521249 0.000000 5 C 2.527498 2.914909 3.470023 3.991538 0.000000 6 H 3.429289 3.862020 4.316677 4.945385 1.106877 7 H 2.985490 3.468355 3.777466 4.474449 1.108585 8 C 2.914909 2.527495 3.991539 3.470017 1.543417 9 H 3.468332 2.985468 4.474425 3.777438 2.179401 10 H 3.862033 3.429295 4.945400 4.316679 2.188591 11 C 3.276464 3.276401 3.481152 3.481047 4.638649 12 C 2.648783 3.001910 3.330459 3.843784 2.677704 13 C 3.001942 2.648777 3.843832 3.330456 3.069920 14 H 2.913211 2.913134 2.866825 2.866685 4.817848 15 H 3.934565 3.421154 4.852462 4.071429 3.458432 16 H 4.354549 4.354489 4.476102 4.475998 5.612344 17 C 2.393325 1.435379 3.398219 2.186061 2.537050 18 H 3.369516 2.173278 4.291506 2.485934 3.518252 19 C 1.435373 2.393320 2.186056 3.398214 1.514223 20 H 2.173280 3.369514 2.485941 4.291505 2.210648 21 O 3.439777 2.942025 4.004353 3.189400 4.306052 22 O 2.942045 3.439706 3.189429 4.004244 3.867023 23 H 3.421103 3.934518 4.071359 4.852403 2.773869 6 7 8 9 10 6 H 0.000000 7 H 1.762432 0.000000 8 C 2.188591 2.179400 0.000000 9 H 2.893954 2.281188 1.108585 0.000000 10 H 2.309649 2.893934 1.106877 1.762432 0.000000 11 C 4.973980 5.589500 4.638607 5.589436 4.973946 12 C 2.730134 3.718342 3.069949 4.142243 3.290518 13 C 3.290463 4.142219 2.677650 3.718280 2.730089 14 H 5.357633 5.634446 4.817801 5.634369 5.357592 15 H 3.486467 4.519785 2.773831 3.757972 2.402249 16 H 5.824327 6.596189 5.612301 6.596123 5.824291 17 C 3.294059 3.282583 1.514225 2.156569 2.156380 18 H 4.184857 4.214471 2.210650 2.586451 2.510575 19 C 2.156377 2.156566 2.537053 3.282566 3.294081 20 H 2.510567 2.586452 3.518252 4.214458 4.184870 21 O 4.640544 5.322603 3.866949 4.798513 4.020498 22 O 4.020575 4.798609 4.306059 5.322599 4.640571 23 H 2.402302 3.758006 3.458484 4.519838 3.486572 11 12 13 14 15 11 C 0.000000 12 C 2.325852 0.000000 13 C 2.325850 1.460749 0.000000 14 H 1.098035 2.950566 2.950565 0.000000 15 H 3.222849 2.281524 1.080386 3.927197 0.000000 16 H 1.097403 3.100306 3.100307 1.864365 3.806124 17 C 3.602192 2.812469 1.997034 3.643949 2.370713 18 H 4.045996 3.627852 2.464019 4.100174 2.501307 19 C 3.602312 1.997108 2.812510 3.644073 3.611412 20 H 4.046165 2.464086 3.627889 4.100359 4.435532 21 O 1.450466 2.326229 1.419514 2.083443 2.058808 22 O 1.450470 1.419509 2.326226 2.083443 3.265900 23 H 3.222860 1.080382 2.281540 3.927196 2.764443 16 17 18 19 20 16 H 0.000000 17 C 4.594491 0.000000 18 H 4.924229 1.090717 0.000000 19 C 4.594611 2.684791 3.771019 0.000000 20 H 4.924403 3.771014 4.853600 1.090715 0.000000 21 O 2.070740 2.739705 2.909226 3.707952 4.444035 22 O 2.070742 3.707867 4.443927 2.739822 2.909390 23 H 3.806142 3.611392 4.435534 2.370710 2.501273 21 22 23 21 O 0.000000 22 O 2.325056 0.000000 23 H 3.265921 2.058806 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668131 1.0926377 1.0035355 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6883283588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000004 0.000000 -0.000116 Rot= 1.000000 0.000000 -0.000060 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) = -0.250344717059E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003710301 0.009087315 0.008098013 2 6 -0.003709735 -0.009087697 0.008096021 3 1 0.003086163 -0.000766260 0.001033495 4 1 0.003086168 0.000766578 0.001033446 5 6 0.001714087 -0.000168337 0.000190689 6 1 0.000995893 0.000189427 -0.000158050 7 1 -0.000542007 -0.000336434 0.000870444 8 6 0.001715297 0.000168216 0.000190924 9 1 -0.000541934 0.000336119 0.000870542 10 1 0.000996123 -0.000189277 -0.000158014 11 6 0.003137191 -0.000000499 -0.001280013 12 6 0.036843624 -0.020711610 0.031391129 13 6 0.036844339 0.020710780 0.031397495 14 1 0.000042391 0.000000030 -0.000052685 15 1 -0.003400883 -0.002587842 -0.002464796 16 1 0.000263228 -0.000000171 -0.000194267 17 6 -0.037197636 -0.010767571 -0.035963211 18 1 -0.000113110 -0.000342033 0.000115734 19 6 -0.037198961 0.010768808 -0.035959261 20 1 -0.000113646 0.000342079 0.000115733 21 8 0.000600922 -0.001821806 -0.002354266 22 8 0.000604470 0.001821718 -0.002353182 23 1 -0.003401682 0.002588468 -0.002465922 ------------------------------------------------------------------- Cartesian Forces: Max 0.037198961 RMS 0.012946636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt104 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.03144 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631097 -0.679975 1.464839 2 6 0 0.631036 0.679802 1.464904 3 1 0 0.235148 -1.264203 2.288847 4 1 0 0.235040 1.263917 2.288969 5 6 0 2.122511 -0.771673 -0.577881 6 1 0 2.074969 -1.153902 -1.615824 7 1 0 3.084220 -1.142008 -0.171216 8 6 0 2.122453 0.771833 -0.577796 9 1 0 3.084122 1.142198 -0.171064 10 1 0 2.074909 1.154174 -1.615698 11 6 0 -2.361415 -0.000014 0.321930 12 6 0 -0.521000 -0.737495 -0.904390 13 6 0 -0.520996 0.737528 -0.904343 14 1 0 -2.198895 -0.000046 1.407955 15 1 0 -0.330755 1.372125 -1.760386 16 1 0 -3.406923 -0.000006 -0.011874 17 6 0 0.965769 1.338554 0.222488 18 1 0 0.871327 2.425488 0.187703 19 6 0 0.965897 -1.338576 0.222370 20 1 0 0.871530 -2.425509 0.187456 21 8 0 -1.711083 1.162033 -0.251111 22 8 0 -1.711080 -1.162032 -0.251177 23 1 0 -0.330735 -1.372066 -1.760440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359777 0.000000 3 H 1.084937 2.148201 0.000000 4 H 2.148201 1.084936 2.528120 0.000000 5 C 2.530894 2.916203 3.467399 3.990614 0.000000 6 H 3.435092 3.865010 4.317820 4.947585 1.107107 7 H 2.984621 3.466120 3.766173 4.467529 1.107885 8 C 2.916204 2.530892 3.990615 3.467393 1.543506 9 H 3.466097 2.984599 4.467504 3.766145 2.180160 10 H 3.865023 3.435099 4.947600 4.317822 2.188199 11 C 3.274709 3.274646 3.494149 3.494043 4.637964 12 C 2.635125 2.991567 3.323544 3.843798 2.663818 13 C 2.991598 2.635117 3.843846 3.323540 3.061436 14 H 2.911081 2.911004 2.880734 2.880595 4.818038 15 H 3.941871 3.436109 4.864850 4.090123 3.465934 16 H 4.353004 4.352944 4.489564 4.489461 5.611637 17 C 2.393721 1.445544 3.402646 2.193144 2.536079 18 H 3.366405 2.176327 4.293408 2.483832 3.517586 19 C 1.445537 2.393715 2.193138 3.402639 1.516422 20 H 2.176329 3.366403 2.483840 4.293407 2.210400 21 O 3.438501 2.943260 4.015697 3.201527 4.306093 22 O 2.943278 3.438429 3.201557 4.015589 3.867239 23 H 3.436065 3.941829 4.090060 4.864794 2.788787 6 7 8 9 10 6 H 0.000000 7 H 1.762278 0.000000 8 C 2.188199 2.180158 0.000000 9 H 2.894442 2.284206 1.107884 0.000000 10 H 2.308076 2.894423 1.107107 1.762277 0.000000 11 C 4.976732 5.585901 4.637923 5.585836 4.976698 12 C 2.723709 3.701187 3.061467 4.131334 3.289850 13 C 3.289795 4.131309 2.663763 3.701126 2.723663 14 H 5.361020 5.631088 4.817992 5.631011 5.360980 15 H 3.491307 4.528618 2.788745 3.773618 2.419847 16 H 5.827115 6.592761 5.611595 6.592695 5.827080 17 C 3.289689 3.285730 1.516425 2.163529 2.154789 18 H 4.184913 4.213400 2.210402 2.583023 2.513385 19 C 2.154786 2.163526 2.536083 3.285713 3.289712 20 H 2.513378 2.583025 3.517587 4.213388 4.184927 21 O 4.643295 5.320706 3.867166 4.795914 4.024413 22 O 4.024488 4.796009 4.306100 5.320701 4.643323 23 H 2.419901 3.773656 3.465989 4.528674 3.491413 11 12 13 14 15 11 C 0.000000 12 C 2.331280 0.000000 13 C 2.331278 1.475023 0.000000 14 H 1.098118 2.950610 2.950607 0.000000 15 H 3.215958 2.284604 1.082457 3.925708 0.000000 16 H 1.097502 3.109506 3.109507 1.864201 3.795108 17 C 3.587730 2.791114 1.959962 3.634870 2.369365 18 H 4.043723 3.624321 2.445472 4.098596 2.519847 19 C 3.587850 1.960038 2.791155 3.634994 3.600073 20 H 4.043890 2.445539 3.624357 4.098780 4.434141 21 O 1.449711 2.334797 1.422401 2.083480 2.056053 22 O 1.449715 1.422396 2.334793 2.083481 3.256526 23 H 3.215970 1.082453 2.284621 3.925709 2.744191 16 17 18 19 20 16 H 0.000000 17 C 4.578985 0.000000 18 H 4.922019 1.091583 0.000000 19 C 4.579104 2.677131 3.765411 0.000000 20 H 4.922191 3.765406 4.850997 1.091580 0.000000 21 O 2.069648 2.724150 2.908215 3.693704 4.442149 22 O 2.069650 3.693618 4.442043 2.724265 2.908376 23 H 3.795125 3.600054 4.434144 2.369369 2.519818 21 22 23 21 O 0.000000 22 O 2.324065 0.000000 23 H 3.256547 2.056051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9703424 1.0957264 1.0059467 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8587161161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000033 0.000000 -0.000070 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337175605158E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003681112 0.007588632 0.007401496 2 6 -0.003680720 -0.007588780 0.007399357 3 1 0.003524033 -0.000885375 0.001088253 4 1 0.003524005 0.000885744 0.001088173 5 6 0.001256960 -0.000087821 0.000028504 6 1 0.001220360 0.000209435 -0.000171614 7 1 -0.000770337 -0.000434861 0.001147827 8 6 0.001258204 0.000087626 0.000028691 9 1 -0.000770290 0.000434513 0.001147953 10 1 0.001220614 -0.000209284 -0.000171577 11 6 0.003877262 -0.000000559 -0.001495279 12 6 0.040538151 -0.020761572 0.034720802 13 6 0.040537991 0.020760583 0.034726781 14 1 0.000058835 0.000000012 -0.000062485 15 1 -0.003341726 -0.002905249 -0.002229169 16 1 0.000322927 -0.000000163 -0.000229483 17 6 -0.041897667 -0.012459800 -0.038475638 18 1 -0.000280861 -0.000453141 -0.000028253 19 6 -0.041899869 0.012461125 -0.038472044 20 1 -0.000281428 0.000453191 -0.000028297 21 8 0.001301809 -0.002107066 -0.002592398 22 8 0.001305399 0.002106902 -0.002591367 23 1 -0.003342540 0.002905907 -0.002230232 ------------------------------------------------------------------- Cartesian Forces: Max 0.041899869 RMS 0.014104262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt105 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.28931 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629931 -0.677602 1.467137 2 6 0 0.629870 0.677429 1.467201 3 1 0 0.248949 -1.267826 2.293285 4 1 0 0.248841 1.267542 2.293406 5 6 0 2.122826 -0.771685 -0.577885 6 1 0 2.079886 -1.153121 -1.616504 7 1 0 3.081014 -1.143791 -0.166430 8 6 0 2.122769 0.771845 -0.577800 9 1 0 3.080916 1.143980 -0.166279 10 1 0 2.079827 1.153393 -1.616377 11 6 0 -2.360104 -0.000014 0.321437 12 6 0 -0.507812 -0.744039 -0.892987 13 6 0 -0.507808 0.744072 -0.892938 14 1 0 -2.198639 -0.000046 1.407706 15 1 0 -0.342917 1.361476 -1.769277 16 1 0 -3.405597 -0.000006 -0.012792 17 6 0 0.952035 1.334467 0.209989 18 1 0 0.869953 2.423794 0.187316 19 6 0 0.952162 -1.334489 0.209872 20 1 0 0.870154 -2.423815 0.187068 21 8 0 -1.710701 1.161506 -0.251743 22 8 0 -1.710698 -1.161506 -0.251808 23 1 0 -0.342899 -1.361415 -1.769336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355031 0.000000 3 H 1.084450 2.147448 0.000000 4 H 2.147448 1.084449 2.535368 0.000000 5 C 2.533714 2.917401 3.464274 3.989308 0.000000 6 H 3.440542 3.868164 4.318789 4.949720 1.107279 7 H 2.982229 3.463193 3.753156 4.459432 1.107196 8 C 2.917401 2.533711 3.989310 3.464267 1.543530 9 H 3.463169 2.982207 4.459407 3.753128 2.181084 10 H 3.868178 3.440549 4.949735 4.318790 2.187747 11 C 3.272928 3.272865 3.507519 3.507414 4.636908 12 C 2.620888 2.980835 3.316530 3.843446 2.649587 13 C 2.980866 2.620879 3.843492 3.316523 3.052378 14 H 2.909196 2.909120 2.895204 2.895065 4.817994 15 H 3.946980 3.448047 4.875238 4.106628 3.471265 16 H 4.351414 4.351355 4.503450 4.503348 5.610551 17 C 2.394284 1.454673 3.406815 2.199906 2.535227 18 H 3.363660 2.178425 4.295208 2.481595 3.516576 19 C 1.454665 2.394277 2.199901 3.406808 1.519133 20 H 2.178427 3.363658 2.481603 4.295207 2.209949 21 O 3.437357 2.944040 4.027289 3.213850 4.305755 22 O 2.944058 3.437285 3.213879 4.027180 3.867065 23 H 3.448008 3.946940 4.106572 4.875187 2.801275 6 7 8 9 10 6 H 0.000000 7 H 1.762117 0.000000 8 C 2.187747 2.181083 0.000000 9 H 2.895149 2.287772 1.107195 0.000000 10 H 2.306513 2.895129 1.107279 1.762116 0.000000 11 C 4.979837 5.581398 4.636867 5.581334 4.979805 12 C 2.717905 3.683390 3.052409 4.119671 3.289288 13 C 3.289232 4.119646 2.649532 3.683328 2.717860 14 H 5.364812 5.626793 4.817948 5.626716 5.364772 15 H 3.495213 4.535282 2.801230 3.786759 2.436466 16 H 5.830273 6.588473 5.610509 6.588407 5.830239 17 C 3.285760 3.288770 1.519135 2.170253 2.154139 18 H 4.184736 4.212077 2.209951 2.579013 2.516152 19 C 2.154137 2.170249 2.535230 3.288753 3.285783 20 H 2.516145 2.579016 3.516577 4.212064 4.184751 21 O 4.646356 5.318102 3.866994 4.792412 4.028697 22 O 4.028771 4.792506 4.305762 5.318096 4.646384 23 H 2.436521 3.786799 3.471322 4.535340 3.495320 11 12 13 14 15 11 C 0.000000 12 C 2.336532 0.000000 13 C 2.336529 1.488111 0.000000 14 H 1.098204 2.950527 2.950523 0.000000 15 H 3.208392 2.286541 1.084595 3.923095 0.000000 16 H 1.097618 3.118571 3.118571 1.864017 3.784030 17 C 3.572608 2.769097 1.922539 3.625218 2.365402 18 H 4.040557 3.619455 2.426240 4.096415 2.535316 19 C 3.572726 1.922616 2.769136 3.625341 3.586431 20 H 4.040722 2.426305 3.619489 4.096597 4.430266 21 O 1.448926 2.342912 1.425600 2.083521 2.052738 22 O 1.448931 1.425596 2.342908 2.083522 3.246379 23 H 3.208404 1.084591 2.286557 3.923098 2.722891 16 17 18 19 20 16 H 0.000000 17 C 4.562829 0.000000 18 H 4.918859 1.092650 0.000000 19 C 4.562947 2.668957 3.759249 0.000000 20 H 4.919028 3.759244 4.847609 1.092646 0.000000 21 O 2.068545 2.708002 2.906186 3.678848 4.439358 22 O 2.068548 3.678761 4.439252 2.708116 2.906344 23 H 3.784045 3.586414 4.430271 2.365412 2.535293 21 22 23 21 O 0.000000 22 O 2.323012 0.000000 23 H 3.246399 2.052737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9743521 1.0990860 1.0085249 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0631885429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000064 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000050 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) = -0.429373873933E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003487805 0.006036340 0.006310096 2 6 -0.003487578 -0.006036250 0.006307948 3 1 0.003838604 -0.000959048 0.001068862 4 1 0.003838542 0.000959463 0.001068761 5 6 0.000559720 -0.000000325 -0.000131122 6 1 0.001409995 0.000205779 -0.000165775 7 1 -0.001003024 -0.000514095 0.001416919 8 6 0.000560999 0.000000046 -0.000130970 9 1 -0.001002992 0.000513705 0.001417057 10 1 0.001410257 -0.000205624 -0.000165731 11 6 0.004531182 -0.000000629 -0.001655789 12 6 0.042438867 -0.019833163 0.036625001 13 6 0.042437716 0.019831940 0.036630328 14 1 0.000077546 0.000000001 -0.000070119 15 1 -0.003044581 -0.003079313 -0.001841920 16 1 0.000378257 -0.000000160 -0.000258310 17 6 -0.044876065 -0.013613579 -0.039374665 18 1 -0.000478467 -0.000556331 -0.000201773 19 6 -0.044879362 0.013615083 -0.039371662 20 1 -0.000479060 0.000556393 -0.000201838 21 8 0.002149507 -0.002325285 -0.002716703 22 8 0.002153130 0.002325048 -0.002715700 23 1 -0.003045388 0.003080003 -0.001842891 ------------------------------------------------------------------- Cartesian Forces: Max 0.044879362 RMS 0.014693278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt106 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.54717 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628876 -0.675813 1.468981 2 6 0 0.628815 0.675640 1.469044 3 1 0 0.263397 -1.271584 2.297463 4 1 0 0.263288 1.271301 2.297584 5 6 0 2.122889 -0.771669 -0.577939 6 1 0 2.085343 -1.152405 -1.617137 7 1 0 3.077037 -1.145799 -0.160770 8 6 0 2.122832 0.771829 -0.577853 9 1 0 3.076939 1.145987 -0.160618 10 1 0 2.085285 1.152678 -1.617011 11 6 0 -2.358629 -0.000014 0.320911 12 6 0 -0.494550 -0.750027 -0.881443 13 6 0 -0.494547 0.750059 -0.881393 14 1 0 -2.198317 -0.000046 1.407440 15 1 0 -0.353418 1.350504 -1.776157 16 1 0 -3.404104 -0.000007 -0.013789 17 6 0 0.937898 1.330176 0.197709 18 1 0 0.867838 2.421741 0.186270 19 6 0 0.938023 -1.330197 0.197593 20 1 0 0.868037 -2.421762 0.186022 21 8 0 -1.710118 1.160949 -0.252377 22 8 0 -1.710114 -1.160948 -0.252442 23 1 0 -0.353403 -1.350441 -1.776220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351452 0.000000 3 H 1.083929 2.147438 0.000000 4 H 2.147438 1.083928 2.542885 0.000000 5 C 2.535970 2.918407 3.460573 3.987539 0.000000 6 H 3.445659 3.871400 4.319466 4.951694 1.107386 7 H 2.978334 3.459440 3.738356 4.450063 1.106527 8 C 2.918408 2.535967 3.987541 3.460566 1.543498 9 H 3.459416 2.978311 4.450038 3.738328 2.182148 10 H 3.871415 3.445665 4.951710 4.319467 2.187281 11 C 3.271078 3.271015 3.521174 3.521069 4.635449 12 C 2.606164 2.969725 3.309374 3.842694 2.635066 13 C 2.969756 2.606154 3.842740 3.309366 3.042813 14 H 2.907485 2.907408 2.910152 2.910014 4.817671 15 H 3.949909 3.457103 4.883666 4.120918 3.474398 16 H 4.349741 4.349682 4.517671 4.517569 5.609045 17 C 2.394915 1.462957 3.410729 2.206363 2.534479 18 H 3.361144 2.179796 4.296875 2.479241 3.515257 19 C 1.462949 2.394907 2.206357 3.410721 1.522271 20 H 2.179798 3.361141 2.479250 4.296874 2.209320 21 O 3.436228 2.944389 4.039018 3.226269 4.304991 22 O 2.944406 3.436155 3.226299 4.038909 3.866445 23 H 3.457069 3.949873 4.120868 4.883617 2.811206 6 7 8 9 10 6 H 0.000000 7 H 1.761961 0.000000 8 C 2.187280 2.182147 0.000000 9 H 2.896087 2.291786 1.106526 0.000000 10 H 2.305083 2.896067 1.107386 1.761960 0.000000 11 C 4.983264 5.575958 4.635409 5.575894 4.983233 12 C 2.712748 3.665003 3.042845 4.107310 3.288905 13 C 3.288848 4.107285 2.635011 3.664941 2.712704 14 H 5.368961 5.621512 4.817625 5.621435 5.368922 15 H 3.498199 4.539716 2.811158 3.797255 2.451884 16 H 5.833762 6.583285 5.609004 6.583220 5.833729 17 C 3.282302 3.291637 1.522274 2.176654 2.154347 18 H 4.184390 4.210503 2.209322 2.574492 2.518833 19 C 2.154344 2.176651 2.534483 3.291620 3.282326 20 H 2.518826 2.574496 3.515259 4.210492 4.184404 21 O 4.649699 5.314728 3.866375 4.787960 4.033283 22 O 4.033356 4.788053 4.304997 5.314721 4.649727 23 H 2.451939 3.797299 3.474457 4.539776 3.498306 11 12 13 14 15 11 C 0.000000 12 C 2.341573 0.000000 13 C 2.341570 1.500086 0.000000 14 H 1.098292 2.950302 2.950297 0.000000 15 H 3.200385 2.287501 1.086763 3.919558 0.000000 16 H 1.097744 3.127436 3.127437 1.863817 3.773130 17 C 3.556919 2.746583 1.884912 3.615077 2.358826 18 H 4.036474 3.613340 2.406349 4.093607 2.547575 19 C 3.557037 1.884989 2.746622 3.615199 3.570667 20 H 4.036636 2.406414 3.613373 4.093788 4.424036 21 O 1.448124 2.350565 1.429022 2.083565 2.049017 22 O 1.448128 1.429019 2.350560 2.083566 3.235695 23 H 3.200397 1.086759 2.287517 3.919562 2.700944 16 17 18 19 20 16 H 0.000000 17 C 4.546108 0.000000 18 H 4.914710 1.093871 0.000000 19 C 4.546224 2.660373 3.752611 0.000000 20 H 4.914877 3.752606 4.843503 1.093868 0.000000 21 O 2.067446 2.691320 2.903079 3.663459 4.435639 22 O 2.067449 3.663373 4.435535 2.691432 2.903234 23 H 3.773143 3.570652 4.424042 2.358840 2.547556 21 22 23 21 O 0.000000 22 O 2.321898 0.000000 23 H 3.235715 2.049017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9788336 1.1027158 1.0112761 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3021106906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000097 0.000000 0.000021 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) = -0.523827919505E-01 A.U. after 11 cycles NFock= 10 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003204848 0.004664969 0.005061534 2 6 -0.003204745 -0.004664642 0.005059461 3 1 0.004056767 -0.000996609 0.000997933 4 1 0.004056672 0.000997062 0.000997821 5 6 -0.000282480 0.000081159 -0.000260534 6 1 0.001562046 0.000182459 -0.000143502 7 1 -0.001226984 -0.000570124 0.001664844 8 6 -0.000281143 -0.000081531 -0.000260394 9 1 -0.001226948 0.000569686 0.001664978 10 1 0.001562298 -0.000182300 -0.000143450 11 6 0.005101594 -0.000000706 -0.001768879 12 6 0.042925836 -0.018362005 0.037402147 13 6 0.042923596 0.018360495 0.037406606 14 1 0.000098297 -0.000000007 -0.000076072 15 1 -0.002609341 -0.003135245 -0.001403891 16 1 0.000428843 -0.000000160 -0.000282316 17 6 -0.046429414 -0.014268228 -0.039124055 18 1 -0.000684100 -0.000638640 -0.000378645 19 6 -0.046433973 0.014270011 -0.039121858 20 1 -0.000684717 0.000638718 -0.000378725 21 8 0.003079602 -0.002482518 -0.002754628 22 8 0.003083255 0.002482200 -0.002753620 23 1 -0.002610112 0.003135956 -0.001404755 ------------------------------------------------------------------- Cartesian Forces: Max 0.046433973 RMS 0.014851731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt107 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 1.80504 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627923 -0.674452 1.470409 2 6 0 0.627862 0.674279 1.470472 3 1 0 0.278510 -1.275446 2.301335 4 1 0 0.278401 1.275165 2.301455 5 6 0 2.122672 -0.771629 -0.578029 6 1 0 2.091314 -1.151805 -1.617683 7 1 0 3.072264 -1.147984 -0.154214 8 6 0 2.122616 0.771789 -0.577944 9 1 0 3.072166 1.148170 -0.154061 10 1 0 2.091257 1.152078 -1.617556 11 6 0 -2.356985 -0.000014 0.320355 12 6 0 -0.481287 -0.755504 -0.869796 13 6 0 -0.481284 0.755536 -0.869745 14 1 0 -2.197914 -0.000046 1.407156 15 1 0 -0.362186 1.339351 -1.781204 16 1 0 -3.402431 -0.000007 -0.014869 17 6 0 0.923428 1.325732 0.185641 18 1 0 0.864954 2.419381 0.184579 19 6 0 0.923552 -1.325753 0.185526 20 1 0 0.865150 -2.419402 0.184331 21 8 0 -1.709311 1.160362 -0.253013 22 8 0 -1.709306 -1.160362 -0.253078 23 1 0 -0.362173 -1.339285 -1.781270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348731 0.000000 3 H 1.083384 2.147978 0.000000 4 H 2.147978 1.083383 2.550611 0.000000 5 C 2.537680 2.919155 3.456226 3.985239 0.000000 6 H 3.450463 3.874658 4.319751 4.953431 1.107429 7 H 2.972951 3.454757 3.721697 4.439328 1.105887 8 C 2.919156 2.537677 3.985241 3.456219 1.543418 9 H 3.454733 2.972928 4.439302 3.721667 2.183327 10 H 3.874673 3.450469 4.953447 4.319751 2.186836 11 C 3.269123 3.269060 3.535087 3.534982 4.633553 12 C 2.591038 2.958268 3.302076 3.841559 2.620304 13 C 2.958299 2.591028 3.841605 3.302067 3.032808 14 H 2.905887 2.905811 2.925556 2.925418 4.817029 15 H 3.950786 3.463512 4.890274 4.133108 3.475397 16 H 4.347952 4.347892 4.532204 4.532102 5.607077 17 C 2.395556 1.470558 3.414412 2.212529 2.533832 18 H 3.358772 2.180622 4.298409 2.476780 3.513684 19 C 1.470549 2.395547 2.212523 3.414403 1.525765 20 H 2.180625 3.358769 2.476790 4.298408 2.208554 21 O 3.435024 2.944326 4.050838 3.238747 4.303756 22 O 2.944343 3.434951 3.238778 4.050729 3.865328 23 H 3.463483 3.950752 4.133064 4.890228 2.818596 6 7 8 9 10 6 H 0.000000 7 H 1.761822 0.000000 8 C 2.186836 2.183325 0.000000 9 H 2.897265 2.296154 1.105886 0.000000 10 H 2.303883 2.897245 1.107428 1.761822 0.000000 11 C 4.986981 5.569542 4.633513 5.569478 4.986951 12 C 2.708259 3.646069 3.032839 4.094299 3.288768 13 C 3.288712 4.094274 2.620250 3.646008 2.708216 14 H 5.373423 5.615195 4.816983 5.615118 5.373385 15 H 3.500322 4.541957 2.818546 3.805117 2.466015 16 H 5.837541 6.577153 5.607037 6.577088 5.837509 17 C 3.279348 3.294278 1.525767 2.182659 2.155343 18 H 4.183955 4.208692 2.208555 2.569522 2.521422 19 C 2.155339 2.182656 2.533835 3.294261 3.279373 20 H 2.521415 2.569526 3.513685 4.208681 4.183970 21 O 4.653299 5.310525 3.865259 4.782516 4.038114 22 O 4.038184 4.782608 4.303762 5.310517 4.653328 23 H 2.466072 3.805163 3.475458 4.542018 3.500430 11 12 13 14 15 11 C 0.000000 12 C 2.346374 0.000000 13 C 2.346369 1.511040 0.000000 14 H 1.098381 2.949922 2.949916 0.000000 15 H 3.192128 2.287633 1.088936 3.915294 0.000000 16 H 1.097876 3.136042 3.136041 1.863604 3.762567 17 C 3.540743 2.723732 1.847209 3.604520 2.349781 18 H 4.031476 3.606101 2.385862 4.090169 2.556685 19 C 3.540860 1.847285 2.723771 3.604640 3.553016 20 H 4.031637 2.385924 3.606133 4.090348 4.415643 21 O 1.447310 2.357755 1.432582 2.083613 2.045031 22 O 1.447315 1.432579 2.357749 2.083614 3.224665 23 H 3.192139 1.088932 2.287650 3.915299 2.678636 16 17 18 19 20 16 H 0.000000 17 C 4.528890 0.000000 18 H 4.909561 1.095211 0.000000 19 C 4.529005 2.651485 3.745592 0.000000 20 H 4.909725 3.745588 4.838783 1.095208 0.000000 21 O 2.066356 2.674150 2.898871 3.647609 4.431008 22 O 2.066359 3.647523 4.430904 2.674260 2.899023 23 H 3.762579 3.553003 4.415651 2.349800 2.556670 21 22 23 21 O 0.000000 22 O 2.320724 0.000000 23 H 3.224684 2.045031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9837551 1.1066133 1.0142031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5749609294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000131 0.000000 0.000061 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) = -0.618116366153E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868722 0.003536704 0.003788509 2 6 -0.002868686 -0.003536146 0.003786593 3 1 0.004194680 -0.001004509 0.000891263 4 1 0.004194556 0.001004989 0.000891145 5 6 -0.001200069 0.000150029 -0.000345359 6 1 0.001674470 0.000143841 -0.000106893 7 1 -0.001433166 -0.000601370 0.001882282 8 6 -0.001198637 -0.000150500 -0.000345226 9 1 -0.001433114 0.000600882 0.001882396 10 1 0.001674703 -0.000143680 -0.000106828 11 6 0.005591165 -0.000000782 -0.001840707 12 6 0.042218009 -0.016580673 0.037207282 13 6 0.042214640 0.016578848 0.037210703 14 1 0.000120742 -0.000000013 -0.000080732 15 1 -0.002108289 -0.003096691 -0.000976497 16 1 0.000474361 -0.000000165 -0.000302362 17 6 -0.046723970 -0.014444108 -0.037964565 18 1 -0.000881488 -0.000692043 -0.000541639 19 6 -0.046729927 0.014446260 -0.037963382 20 1 -0.000882126 0.000692150 -0.000541729 21 8 0.004038075 -0.002580870 -0.002724027 22 8 0.004041782 0.002580451 -0.002722996 23 1 -0.002108989 0.003097396 -0.000977231 ------------------------------------------------------------------- Cartesian Forces: Max 0.046729927 RMS 0.014649765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt108 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06291 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627066 -0.673408 1.471455 2 6 0 0.627005 0.673235 1.471517 3 1 0 0.294361 -1.279401 2.304874 4 1 0 0.294251 1.279122 2.304993 5 6 0 2.122149 -0.771568 -0.578141 6 1 0 2.097791 -1.151361 -1.618099 7 1 0 3.066654 -1.150304 -0.146724 8 6 0 2.122093 0.771728 -0.578056 9 1 0 3.066556 1.150488 -0.146571 10 1 0 2.097734 1.151635 -1.617972 11 6 0 -2.355157 -0.000015 0.319769 12 6 0 -0.468086 -0.760510 -0.858078 13 6 0 -0.468085 0.760542 -0.858026 14 1 0 -2.197413 -0.000046 1.406851 15 1 0 -0.369228 1.328100 -1.784638 16 1 0 -3.400556 -0.000008 -0.016047 17 6 0 0.908684 1.321188 0.173784 18 1 0 0.861276 2.416774 0.182267 19 6 0 0.908806 -1.321208 0.173668 20 1 0 0.861470 -2.416794 0.182019 21 8 0 -1.708255 1.159746 -0.253649 22 8 0 -1.708249 -1.159745 -0.253713 23 1 0 -0.369219 -1.328032 -1.784706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346643 0.000000 3 H 1.082824 2.148936 0.000000 4 H 2.148935 1.082823 2.558523 0.000000 5 C 2.538849 2.919591 3.451156 3.982337 0.000000 6 H 3.454969 3.877897 4.319545 4.954861 1.107405 7 H 2.966062 3.449042 3.703054 4.427103 1.105284 8 C 2.919593 2.538846 3.982339 3.451149 1.543296 9 H 3.449017 2.966039 4.427077 3.703024 2.184596 10 H 3.877912 3.454975 4.954877 4.319544 2.186447 11 C 3.267031 3.266968 3.549284 3.549179 4.631178 12 C 2.575591 2.946501 3.294668 3.840088 2.605342 13 C 2.946532 2.575581 3.840134 3.294658 3.022417 14 H 2.904354 2.904277 2.941451 2.941313 4.816021 15 H 3.949782 3.467546 4.895255 4.143391 3.474363 16 H 4.346017 4.345958 4.547079 4.546977 5.604598 17 C 2.396179 1.477599 3.417895 2.218412 2.533282 18 H 3.356498 2.181049 4.299833 2.474214 3.511915 19 C 1.477590 2.396169 2.218406 3.417885 1.529550 20 H 2.181052 3.356495 2.474225 4.299832 2.207696 21 O 3.433680 2.943863 4.062751 3.251296 4.302007 22 O 2.943879 3.433606 3.251327 4.062642 3.863662 23 H 3.467521 3.949750 4.143352 4.895210 2.823537 6 7 8 9 10 6 H 0.000000 7 H 1.761715 0.000000 8 C 2.186447 2.184594 0.000000 9 H 2.898691 2.300793 1.105283 0.000000 10 H 2.302995 2.898672 1.107405 1.761715 0.000000 11 C 4.990960 5.562088 4.631139 5.562024 4.990930 12 C 2.704463 3.626617 3.022449 4.080669 3.288947 13 C 3.288890 4.080645 2.605289 3.626557 2.704422 14 H 5.378161 5.607771 4.815976 5.607693 5.378124 15 H 3.501663 4.542085 2.823485 3.810437 2.478875 16 H 5.841575 6.570012 5.604559 6.569948 5.841544 17 C 3.276937 3.296640 1.529552 2.188191 2.157076 18 H 4.183524 4.206658 2.207697 2.564152 2.523939 19 C 2.157073 2.188188 2.533286 3.296623 3.276961 20 H 2.523932 2.564158 3.511917 4.206647 4.183539 21 O 4.657136 5.305423 3.863594 4.776020 4.043142 22 O 4.043211 4.776111 4.302012 5.305415 4.657165 23 H 2.478932 3.810485 3.474425 4.542147 3.501771 11 12 13 14 15 11 C 0.000000 12 C 2.350897 0.000000 13 C 2.350891 1.521052 0.000000 14 H 1.098467 2.949369 2.949362 0.000000 15 H 3.183761 2.287046 1.091102 3.910477 0.000000 16 H 1.098012 3.144321 3.144320 1.863381 3.752430 17 C 3.524138 2.700686 1.809544 3.593599 2.338487 18 H 4.025570 3.597868 2.364850 4.086099 2.562824 19 C 3.524252 1.809618 2.700723 3.593717 3.533719 20 H 4.025728 2.364909 3.597898 4.086276 4.405291 21 O 1.446491 2.364474 1.436195 2.083663 2.040898 22 O 1.446495 1.436193 2.364467 2.083664 3.213422 23 H 3.183772 1.091098 2.287062 3.910483 2.656132 16 17 18 19 20 16 H 0.000000 17 C 4.511224 0.000000 18 H 4.903404 1.096644 0.000000 19 C 4.511337 2.642396 3.738294 0.000000 20 H 4.903564 3.738289 4.833568 1.096640 0.000000 21 O 2.065277 2.656526 2.893549 3.631355 4.425486 22 O 2.065279 3.631270 4.425384 2.656633 2.893698 23 H 3.752441 3.533707 4.405300 2.338509 2.562811 21 22 23 21 O 0.000000 22 O 2.319491 0.000000 23 H 3.213440 2.040898 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9890769 1.1107806 1.0173106 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8811417700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000165 0.000000 0.000098 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710142929112E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002494212 0.002640717 0.002567086 2 6 -0.002494182 -0.002639937 0.002565394 3 1 0.004260572 -0.000986412 0.000759951 4 1 0.004260423 0.000986911 0.000759844 5 6 -0.002139683 0.000202687 -0.000376992 6 1 0.001745139 0.000093941 -0.000057618 7 1 -0.001614144 -0.000607143 0.002061502 8 6 -0.002138116 -0.000203257 -0.000376842 9 1 -0.001614056 0.000606604 0.002061583 10 1 0.001745341 -0.000093782 -0.000057541 11 6 0.005999466 -0.000000860 -0.001875377 12 6 0.040423530 -0.014602841 0.036099760 13 6 0.040419024 0.014600688 0.036102004 14 1 0.000144518 -0.000000015 -0.000084302 15 1 -0.001593085 -0.002982931 -0.000596688 16 1 0.000514274 -0.000000173 -0.000318657 17 6 -0.045831708 -0.014143496 -0.036003419 18 1 -0.001058114 -0.000711239 -0.000679188 19 6 -0.045839139 0.014146098 -0.036003406 20 1 -0.001058774 0.000711380 -0.000679292 21 8 0.004976424 -0.002619363 -0.002635797 22 8 0.004980194 0.002618817 -0.002634725 23 1 -0.001593691 0.002983607 -0.000597281 ------------------------------------------------------------------- Cartesian Forces: Max 0.045839139 RMS 0.014115995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt109 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32078 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626302 -0.672598 1.472143 2 6 0 0.626242 0.672426 1.472204 3 1 0 0.311082 -1.283453 2.308068 4 1 0 0.310972 1.283176 2.308187 5 6 0 2.121285 -0.771489 -0.578261 6 1 0 2.104784 -1.151113 -1.618338 7 1 0 3.060141 -1.152721 -0.138226 8 6 0 2.121230 0.771649 -0.578176 9 1 0 3.060044 1.152903 -0.138073 10 1 0 2.104729 1.151388 -1.618211 11 6 0 -2.353120 -0.000015 0.319149 12 6 0 -0.455012 -0.765071 -0.846323 13 6 0 -0.455012 0.765102 -0.846271 14 1 0 -2.196791 -0.000046 1.406519 15 1 0 -0.374606 1.316774 -1.786695 16 1 0 -3.398445 -0.000009 -0.017339 17 6 0 0.893709 1.316597 0.162143 18 1 0 0.856770 2.413984 0.179358 19 6 0 0.893829 -1.316616 0.162027 20 1 0 0.856962 -2.414004 0.179109 21 8 0 -1.706919 1.159100 -0.254285 22 8 0 -1.706912 -1.159100 -0.254350 23 1 0 -0.374599 -1.316704 -1.786765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345025 0.000000 3 H 1.082256 2.150222 0.000000 4 H 2.150222 1.082255 2.566629 0.000000 5 C 2.539470 2.919667 3.445263 3.978751 0.000000 6 H 3.459185 3.881087 4.318743 4.955918 1.107315 7 H 2.957596 3.442167 3.682223 4.413214 1.104725 8 C 2.919669 2.539467 3.978754 3.445255 1.543139 9 H 3.442143 2.957574 4.413187 3.682193 2.185937 10 H 3.881103 3.459190 4.955934 4.318742 2.186144 11 C 3.264770 3.264707 3.563844 3.563739 4.628264 12 C 2.559898 2.934464 3.287218 3.838357 2.590213 13 C 2.934496 2.559888 3.838402 3.287208 3.011686 14 H 2.902842 2.902766 2.957931 2.957794 4.814589 15 H 3.947080 3.469482 4.898819 4.152012 3.471402 16 H 4.343906 4.343847 4.562383 4.562281 5.601539 17 C 2.396770 1.484169 3.421215 2.224007 2.532834 18 H 3.354311 2.181197 4.301189 2.471546 3.510018 19 C 1.484160 2.396760 2.224002 3.421205 1.533571 20 H 2.181200 3.354308 2.471557 4.301188 2.206802 21 O 3.432142 2.943002 4.074807 3.263977 4.299684 22 O 2.943017 3.432067 3.264008 4.074698 3.861380 23 H 3.469461 3.947050 4.151978 4.898777 2.826160 6 7 8 9 10 6 H 0.000000 7 H 1.761658 0.000000 8 C 2.186144 2.185935 0.000000 9 H 2.900379 2.305624 1.104725 0.000000 10 H 2.302501 2.900360 1.107315 1.761658 0.000000 11 C 4.995178 5.553496 4.628225 5.553433 4.995149 12 C 2.701405 3.606656 3.011716 4.066431 3.289513 13 C 3.289457 4.066408 2.590162 3.606598 2.701367 14 H 5.383147 5.599128 4.814544 5.599051 5.383110 15 H 3.502313 4.540192 2.826107 3.813349 2.490551 16 H 5.845834 6.561759 5.601500 6.561696 5.845804 17 C 3.275120 3.298663 1.533573 2.193155 2.159519 18 H 4.183201 4.204413 2.206803 2.558418 2.526421 19 C 2.159515 2.193153 2.532838 3.298647 3.275145 20 H 2.526414 2.558424 3.510020 4.204402 4.183217 21 O 4.661203 5.299325 3.861314 4.768383 4.048335 22 O 4.048402 4.768472 4.299689 5.299316 4.661232 23 H 2.490608 3.813398 3.471465 4.540255 3.502421 11 12 13 14 15 11 C 0.000000 12 C 2.355091 0.000000 13 C 2.355085 1.530174 0.000000 14 H 1.098550 2.948620 2.948612 0.000000 15 H 3.175379 2.285792 1.093254 3.905252 0.000000 16 H 1.098147 3.152195 3.152193 1.863154 3.742744 17 C 3.507139 2.677573 1.772031 3.582348 2.325208 18 H 4.018748 3.588759 2.343395 4.081386 2.566227 19 C 3.507250 1.772101 2.677608 3.582464 3.513003 20 H 4.018903 2.343451 3.588787 4.081560 4.393159 21 O 1.445666 2.370700 1.439775 2.083715 2.036712 22 O 1.445670 1.439773 2.370691 2.083716 3.202042 23 H 3.175389 1.093250 2.285807 3.905258 2.633478 16 17 18 19 20 16 H 0.000000 17 C 4.493134 0.000000 18 H 4.896214 1.098143 0.000000 19 C 4.493243 2.633214 3.730825 0.000000 20 H 4.896371 3.730821 4.827988 1.098140 0.000000 21 O 2.064203 2.638463 2.887089 3.614744 4.419093 22 O 2.064206 3.614661 4.418993 2.638567 2.887234 23 H 3.742753 3.512994 4.393170 2.325231 2.566217 21 22 23 21 O 0.000000 22 O 2.318199 0.000000 23 H 3.202058 2.036712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947565 1.1152270 1.0206079 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2203986859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000199 0.000000 0.000132 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) = -0.797913835277E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002083160 0.001940803 0.001444908 2 6 -0.002083067 -0.001939811 0.001443514 3 1 0.004256635 -0.000943162 0.000611773 4 1 0.004256469 0.000943665 0.000611687 5 6 -0.003056420 0.000236316 -0.000347989 6 1 0.001771198 0.000036383 0.000003067 7 1 -0.001762441 -0.000586604 0.002194633 8 6 -0.003054667 -0.000236985 -0.000347811 9 1 -0.001762301 0.000586017 0.002194666 10 1 0.001771363 -0.000036231 0.000003157 11 6 0.006320930 -0.000000941 -0.001874421 12 6 0.037576779 -0.012475089 0.034075184 13 6 0.037571211 0.012472636 0.034076178 14 1 0.000169322 -0.000000016 -0.000086780 15 1 -0.001100570 -0.002807895 -0.000286490 16 1 0.000547523 -0.000000184 -0.000330770 17 6 -0.043759171 -0.013354135 -0.033269963 18 1 -0.001203638 -0.000692047 -0.000782996 19 6 -0.043768066 0.013357238 -0.033271223 20 1 -0.001204320 0.000692229 -0.000783118 21 8 0.005846800 -0.002593931 -0.002495703 22 8 0.005850652 0.002593229 -0.002494572 23 1 -0.001101059 0.002808514 -0.000286930 ------------------------------------------------------------------- Cartesian Forces: Max 0.043768066 RMS 0.013253870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt110 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57865 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625640 -0.671966 1.472488 2 6 0 0.625580 0.671794 1.472549 3 1 0 0.328903 -1.287620 2.310919 4 1 0 0.328792 1.287345 2.311038 5 6 0 2.120032 -0.771396 -0.578367 6 1 0 2.112339 -1.151108 -1.618344 7 1 0 3.052612 -1.155197 -0.128590 8 6 0 2.119977 0.771555 -0.578282 9 1 0 3.052516 1.155376 -0.128437 10 1 0 2.112285 1.151384 -1.618217 11 6 0 -2.350831 -0.000015 0.318489 12 6 0 -0.442136 -0.769197 -0.834573 13 6 0 -0.442139 0.769227 -0.834520 14 1 0 -2.196013 -0.000046 1.406154 15 1 0 -0.378409 1.305333 -1.787619 16 1 0 -3.396045 -0.000010 -0.018775 17 6 0 0.878537 1.312022 0.150736 18 1 0 0.851376 2.411086 0.175864 19 6 0 0.878653 -1.312040 0.150620 20 1 0 0.851564 -2.411105 0.175614 21 8 0 -1.705261 1.158423 -0.254925 22 8 0 -1.705254 -1.158423 -0.254989 23 1 0 -0.378403 -1.305260 -1.787692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343760 0.000000 3 H 1.081689 2.151787 0.000000 4 H 2.151786 1.081688 2.574965 0.000000 5 C 2.539508 2.919322 3.438402 3.974370 0.000000 6 H 3.463105 3.884205 4.317221 4.956525 1.107156 7 H 2.947398 3.433952 3.658870 4.397384 1.104223 8 C 2.919324 2.539505 3.974372 3.438394 1.542951 9 H 3.433928 2.947376 4.397358 3.658842 2.187330 10 H 3.884220 3.463110 4.956541 4.317218 2.185961 11 C 3.262301 3.262239 3.578921 3.578817 4.624716 12 C 2.544038 2.922206 3.279846 3.836478 2.574948 13 C 2.922238 2.544029 3.836524 3.279835 3.000642 14 H 2.901311 2.901235 2.975172 2.975035 4.812645 15 H 3.942857 3.469591 4.901195 4.159260 3.466598 16 H 4.341583 4.341524 4.578281 4.578179 5.597794 17 C 2.397330 1.490325 3.424417 2.229290 2.532495 18 H 3.352223 2.181172 4.302542 2.468776 3.508068 19 C 1.490317 2.397319 2.229286 3.424406 1.537771 20 H 2.181175 3.352219 2.468789 4.302541 2.205934 21 O 3.430361 2.941733 4.087115 3.276913 4.296706 22 O 2.941748 3.430286 3.276945 4.087006 3.858390 23 H 3.469572 3.942828 4.159231 4.901154 2.826598 6 7 8 9 10 6 H 0.000000 7 H 1.761675 0.000000 8 C 2.185961 2.187328 0.000000 9 H 2.902348 2.310573 1.104222 0.000000 10 H 2.302492 2.902329 1.107156 1.761674 0.000000 11 C 4.999623 5.543602 4.624678 5.543539 4.999595 12 C 2.699167 3.586178 3.000672 4.051568 3.290561 13 C 3.290506 4.051546 2.574899 3.586123 2.699130 14 H 5.388362 5.589086 4.812601 5.589010 5.388325 15 H 3.502369 4.536352 2.826544 3.814003 2.501190 16 H 5.850295 6.552228 5.597756 6.552166 5.850266 17 C 3.273977 3.300272 1.537773 2.197421 2.162667 18 H 4.183114 4.201964 2.205934 2.552337 2.528926 19 C 2.162664 2.197421 2.532499 3.300256 3.274001 20 H 2.528919 2.552344 3.508070 4.201954 4.183129 21 O 4.665503 5.292084 3.858326 4.759459 4.053673 22 O 4.053740 4.759545 4.296711 5.292074 4.665532 23 H 2.501248 3.814053 3.466661 4.536415 3.502477 11 12 13 14 15 11 C 0.000000 12 C 2.358879 0.000000 13 C 2.358871 1.538424 0.000000 14 H 1.098628 2.947632 2.947623 0.000000 15 H 3.167029 2.283864 1.095385 3.899730 0.000000 16 H 1.098281 3.159550 3.159546 1.862928 3.733478 17 C 3.489756 2.654521 1.734803 3.570779 2.310233 18 H 4.010970 3.578876 2.321585 4.075997 2.567163 19 C 3.489864 1.734868 2.654555 3.570891 3.491076 20 H 4.011122 2.321637 3.578903 4.076170 4.379387 21 O 1.444833 2.376383 1.443219 2.083764 2.032553 22 O 1.444837 1.443218 2.376373 2.083765 3.190543 23 H 3.167039 1.095381 2.283877 3.899736 2.610593 16 17 18 19 20 16 H 0.000000 17 C 4.474619 0.000000 18 H 4.887929 1.099687 0.000000 19 C 4.474725 2.624061 3.723311 0.000000 20 H 4.888083 3.723307 4.822191 1.099683 0.000000 21 O 2.063125 2.619955 2.879433 3.597813 4.411830 22 O 2.063127 3.597733 4.411732 2.620055 2.879574 23 H 3.733485 3.491069 4.379399 2.310257 2.567154 21 22 23 21 O 0.000000 22 O 2.316845 0.000000 23 H 3.190558 2.032553 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0007498 1.1199745 1.0241132 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5931703912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000234 0.000000 0.000165 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) = -0.879404877667E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001628450 0.001396824 0.000458009 2 6 -0.001628223 -0.001395630 0.000456988 3 1 0.004179556 -0.000872385 0.000451871 4 1 0.004179380 0.000872881 0.000451823 5 6 -0.003907330 0.000247303 -0.000248818 6 1 0.001748337 -0.000025365 0.000074447 7 1 -0.001869068 -0.000538008 0.002271861 8 6 -0.003905346 -0.000248066 -0.000248590 9 1 -0.001868855 0.000537377 0.002271833 10 1 0.001748460 0.000025506 0.000074545 11 6 0.006542327 -0.000001027 -0.001836047 12 6 0.033666608 -0.010209004 0.031086949 13 6 0.033660175 0.010206329 0.031086706 14 1 0.000194942 -0.000000015 -0.000087933 15 1 -0.000657017 -0.002579212 -0.000059254 16 1 0.000572178 -0.000000199 -0.000337497 17 6 -0.040469630 -0.012054217 -0.029751324 18 1 -0.001308491 -0.000630414 -0.000846259 19 6 -0.040479831 0.012057824 -0.029753852 20 1 -0.001309194 0.000630635 -0.000846404 21 8 0.006596457 -0.002496547 -0.002305361 22 8 0.006600393 0.002495657 -0.002304149 23 1 -0.000657378 0.002579752 -0.000059544 ------------------------------------------------------------------- Cartesian Forces: Max 0.040479831 RMS 0.012052470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt111 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83651 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625100 -0.671471 1.472491 2 6 0 0.625040 0.671300 1.472552 3 1 0 0.348201 -1.291937 2.313447 4 1 0 0.348090 1.291664 2.313565 5 6 0 2.118311 -0.771291 -0.578430 6 1 0 2.120550 -1.151407 -1.618035 7 1 0 3.043882 -1.157684 -0.117586 8 6 0 2.118257 0.771450 -0.578344 9 1 0 3.043787 1.157861 -0.117433 10 1 0 2.120496 1.151683 -1.617907 11 6 0 -2.348219 -0.000016 0.317778 12 6 0 -0.429561 -0.772868 -0.822890 13 6 0 -0.429566 0.772897 -0.822838 14 1 0 -2.195022 -0.000047 1.405745 15 1 0 -0.380735 1.293662 -1.787669 16 1 0 -3.393275 -0.000011 -0.020398 17 6 0 0.863190 1.307544 0.139600 18 1 0 0.844973 2.408167 0.171777 19 6 0 0.863301 -1.307560 0.139482 20 1 0 0.845158 -2.408185 0.171526 21 8 0 -1.703215 1.157713 -0.255572 22 8 0 -1.703206 -1.157713 -0.255635 23 1 0 -0.380731 -1.293587 -1.787743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342771 0.000000 3 H 1.081137 2.153611 0.000000 4 H 2.153610 1.081136 2.583600 0.000000 5 C 2.538881 2.918468 3.430351 3.969018 0.000000 6 H 3.466708 3.887228 4.314802 4.956581 1.106920 7 H 2.935175 3.424109 3.632443 4.379167 1.103793 8 C 2.918470 2.538878 3.969020 3.430343 1.542741 9 H 3.424085 2.935154 4.379140 3.632415 2.188755 10 H 3.887243 3.466712 4.956596 4.314799 2.185943 11 C 3.259577 3.259515 3.594779 3.594674 4.620384 12 C 2.528116 2.909787 3.272760 3.834630 2.559573 13 C 2.909821 2.528108 3.834676 3.272750 2.989303 14 H 2.899717 2.899641 2.993474 2.993338 4.810053 15 H 3.937270 3.468135 4.902634 4.165491 3.459989 16 H 4.338999 4.338941 4.595056 4.594955 5.593197 17 C 2.397871 1.496090 3.427554 2.234213 2.532282 18 H 3.350280 2.181077 4.303987 2.465914 3.506159 19 C 1.496082 2.397859 2.234210 3.427542 1.542087 20 H 2.181080 3.350276 2.465928 4.303985 2.205170 21 O 3.428290 2.940031 4.099872 3.290328 4.292943 22 O 2.940045 3.428214 3.290360 4.099762 3.854545 23 H 3.468119 3.937242 4.165465 4.902594 2.824967 6 7 8 9 10 6 H 0.000000 7 H 1.761797 0.000000 8 C 2.185942 2.188753 0.000000 9 H 2.904633 2.315545 1.103793 0.000000 10 H 2.303090 2.904614 1.106920 1.761797 0.000000 11 C 5.004296 5.532133 4.620347 5.532072 5.004268 12 C 2.697891 3.565158 2.989331 4.036029 3.292224 13 C 3.292169 4.036009 2.559528 3.565105 2.697856 14 H 5.393796 5.577345 4.810010 5.577270 5.393760 15 H 3.501938 4.530594 2.824913 3.812543 2.511002 16 H 5.854949 6.541150 5.593160 6.541089 5.854921 17 C 3.273634 3.301351 1.542088 2.200790 2.166550 18 H 4.183431 4.199313 2.205170 2.545917 2.531536 19 C 2.166547 2.200791 2.532286 3.301337 3.273657 20 H 2.531530 2.545923 3.506161 4.199303 4.183446 21 O 4.670067 5.283469 3.854482 4.749012 4.059157 22 O 4.059222 4.749096 4.292947 5.283458 4.670095 23 H 2.511060 3.812593 3.460052 4.530657 3.502046 11 12 13 14 15 11 C 0.000000 12 C 2.362133 0.000000 13 C 2.362124 1.545765 0.000000 14 H 1.098700 2.946340 2.946329 0.000000 15 H 3.158719 2.281168 1.097488 3.893997 0.000000 16 H 1.098410 3.166212 3.166207 1.862711 3.724545 17 C 3.471974 2.631674 1.698043 3.558873 2.293884 18 H 4.002142 3.568303 2.299526 4.069858 2.565913 19 C 3.472078 1.698102 2.631704 3.558982 3.468126 20 H 4.002290 2.299573 3.568328 4.070027 4.364050 21 O 1.443986 2.381426 1.446394 2.083807 2.028487 22 O 1.443990 1.446394 2.381414 2.083808 3.178883 23 H 3.158727 1.097485 2.281180 3.894003 2.587249 16 17 18 19 20 16 H 0.000000 17 C 4.455647 0.000000 18 H 4.878422 1.101244 0.000000 19 C 4.455747 2.615104 3.715913 0.000000 20 H 4.878571 3.715910 4.816352 1.101241 0.000000 21 O 2.062021 2.600970 2.870458 3.580593 4.403663 22 O 2.062024 3.580515 4.403567 2.601064 2.870594 23 H 3.724550 3.468122 4.364064 2.293906 2.565905 21 22 23 21 O 0.000000 22 O 2.315426 0.000000 23 H 3.178897 2.028486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0070086 1.1250648 1.0278590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0009771969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000273 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952497118399E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115016 0.000973548 -0.000357293 2 6 -0.001114588 -0.000972160 -0.000357873 3 1 0.004019635 -0.000767269 0.000282556 4 1 0.004019462 0.000767742 0.000282562 5 6 -0.004644180 0.000229786 -0.000064720 6 1 0.001669666 -0.000087514 0.000156614 7 1 -0.001921772 -0.000457933 0.002278945 8 6 -0.004641925 -0.000230635 -0.000064422 9 1 -0.001921465 0.000457266 0.002278847 10 1 0.001669743 0.000087636 0.000156715 11 6 0.006638576 -0.000001123 -0.001753862 12 6 0.028666137 -0.007805884 0.027064910 13 6 0.028659244 0.007803160 0.027063607 14 1 0.000221213 -0.000000014 -0.000087199 15 1 -0.000281321 -0.002296835 0.000076506 16 1 0.000584831 -0.000000215 -0.000336498 17 6 -0.035906572 -0.010221296 -0.025422029 18 1 -0.001362394 -0.000521723 -0.000862183 19 6 -0.035917696 0.010225316 -0.025425657 20 1 -0.001363112 0.000521979 -0.000862354 21 8 0.007159536 -0.002313345 -0.002062423 22 8 0.007163551 0.002312234 -0.002061110 23 1 -0.000281552 0.002297279 0.000076361 ------------------------------------------------------------------- Cartesian Forces: Max 0.035917696 RMS 0.010496553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt112 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09437 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624735 -0.671089 1.472137 2 6 0 0.624675 0.670918 1.472198 3 1 0 0.369625 -1.296452 2.315700 4 1 0 0.369513 1.296181 2.315819 5 6 0 2.115985 -0.771181 -0.578393 6 1 0 2.129596 -1.152107 -1.617273 7 1 0 3.033639 -1.160112 -0.104805 8 6 0 2.115932 0.771340 -0.578307 9 1 0 3.033546 1.160284 -0.104652 10 1 0 2.129542 1.152383 -1.617144 11 6 0 -2.345165 -0.000016 0.316998 12 6 0 -0.417450 -0.776021 -0.811391 13 6 0 -0.417458 0.776048 -0.811339 14 1 0 -2.193713 -0.000047 1.405273 15 1 0 -0.381684 1.281547 -1.787145 16 1 0 -3.389993 -0.000012 -0.022274 17 6 0 0.847686 1.303292 0.128810 18 1 0 0.837340 2.405352 0.167054 19 6 0 0.847793 -1.303306 0.128691 20 1 0 0.837520 -2.405369 0.166803 21 8 0 -1.700673 1.156970 -0.256230 22 8 0 -1.700663 -1.156970 -0.256293 23 1 0 -0.381681 -1.281470 -1.787220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342008 0.000000 3 H 1.080629 2.155712 0.000000 4 H 2.155711 1.080629 2.592633 0.000000 5 C 2.537423 2.916946 3.420739 3.962400 0.000000 6 H 3.469933 3.890120 4.311219 4.955928 1.106599 7 H 2.920395 3.412143 3.602000 4.357793 1.103468 8 C 2.916949 2.537420 3.962402 3.420731 1.542522 9 H 3.412120 2.920376 4.357767 3.601975 2.190184 10 H 3.890135 3.469937 4.955942 4.311216 2.186159 11 C 3.256531 3.256469 3.611875 3.611771 4.615006 12 C 2.512301 2.897314 3.266348 3.833115 2.544131 13 C 2.897350 2.512296 3.833162 3.266340 2.977669 14 H 2.898003 2.897928 3.013345 3.013208 4.806566 15 H 3.930469 3.465392 4.903456 4.171190 3.451540 16 H 4.336087 4.336030 4.613200 4.613099 5.587465 17 C 2.398419 1.501439 3.430699 2.238684 2.532224 18 H 3.348572 2.181028 4.305669 2.462988 3.504424 19 C 1.501432 2.398407 2.238682 3.430687 1.546427 20 H 2.181032 3.348567 2.463002 4.305667 2.204621 21 O 3.425869 2.937848 4.113422 3.304615 4.288174 22 O 2.937861 3.425792 3.304648 4.113312 3.849595 23 H 3.465378 3.930442 4.171167 4.903417 2.821346 6 7 8 9 10 6 H 0.000000 7 H 1.762078 0.000000 8 C 2.186158 2.190182 0.000000 9 H 2.907284 2.320396 1.103468 0.000000 10 H 2.304490 2.907266 1.106599 1.762078 0.000000 11 C 5.009212 5.518630 4.614970 5.518570 5.009185 12 C 2.697838 3.543558 2.977696 4.019717 3.294715 13 C 3.294661 4.019699 2.544089 3.543511 2.697806 14 H 5.399447 5.563389 4.806523 5.563316 5.399411 15 H 3.501151 4.522876 2.821292 3.809106 2.520286 16 H 5.859796 6.528070 5.587430 6.528011 5.859769 17 C 3.274307 3.301716 1.546426 2.202939 2.171240 18 H 4.184407 4.196448 2.204622 2.539161 2.534380 19 C 2.171238 2.202942 2.532229 3.301703 3.274329 20 H 2.534374 2.539168 3.504426 4.196439 4.184422 21 O 4.674958 5.273093 3.849535 4.736646 4.064807 22 O 4.064871 4.736726 4.288178 5.273082 4.674986 23 H 2.520343 3.809155 3.451604 4.522938 3.501258 11 12 13 14 15 11 C 0.000000 12 C 2.364642 0.000000 13 C 2.364630 1.552069 0.000000 14 H 1.098763 2.944630 2.944618 0.000000 15 H 3.150410 2.277490 1.099548 3.888118 0.000000 16 H 1.098532 3.171894 3.171886 1.862519 3.715789 17 C 3.453741 2.609231 1.662064 3.546570 2.276557 18 H 3.992069 3.557103 2.277367 4.062808 2.562782 19 C 3.453839 1.662114 2.609259 3.546675 3.444345 20 H 3.992213 2.277408 3.557126 4.062974 4.347151 21 O 1.443114 2.385648 1.449099 2.083835 2.024587 22 O 1.443118 1.449101 2.385634 2.083836 3.166951 23 H 3.150417 1.099546 2.277499 3.888125 2.563017 16 17 18 19 20 16 H 0.000000 17 C 4.436142 0.000000 18 H 4.867439 1.102772 0.000000 19 C 4.436237 2.606598 3.708872 0.000000 20 H 4.867583 3.708869 4.810721 1.102769 0.000000 21 O 2.060860 2.581434 2.859919 3.563117 4.394501 22 O 2.060863 3.563044 4.394408 2.581521 2.860049 23 H 3.715792 3.444345 4.347166 2.276576 2.562773 21 22 23 21 O 0.000000 22 O 2.313940 0.000000 23 H 3.166964 2.024586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0134662 1.1305727 1.0319017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4468277261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000319 0.000000 0.000237 Rot= 1.000000 0.000000 0.000006 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) = -0.101498564719 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518755 0.000644760 -0.000951822 2 6 -0.000518056 -0.000643189 -0.000951905 3 1 0.003757931 -0.000613385 0.000101054 4 1 0.003757782 0.000613819 0.000101127 5 6 -0.005201886 0.000173816 0.000228286 6 1 0.001523665 -0.000144888 0.000251203 7 1 -0.001902374 -0.000340304 0.002192772 8 6 -0.005199340 -0.000174748 0.000228671 9 1 -0.001901956 0.000339617 0.002192600 10 1 0.001523700 0.000144983 0.000251299 11 6 0.006564799 -0.000001228 -0.001614465 12 6 0.022582147 -0.005286699 0.021943482 13 6 0.022575487 0.005284244 0.021941518 14 1 0.000247794 -0.000000012 -0.000083435 15 1 0.000012759 -0.001950128 0.000115412 16 1 0.000579273 -0.000000231 -0.000323418 17 6 -0.030033924 -0.007852450 -0.020284930 18 1 -0.001352291 -0.000360193 -0.000822434 19 6 -0.030045248 0.007856659 -0.020289254 20 1 -0.001353012 0.000360466 -0.000822628 21 8 0.007442403 -0.002021317 -0.001759975 22 8 0.007446457 0.002019948 -0.001758541 23 1 0.000012646 0.001950461 0.000115383 ------------------------------------------------------------------- Cartesian Forces: Max 0.030045248 RMS 0.008582388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt113 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.35222 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624673 -0.670816 1.471375 2 6 0 0.624613 0.670647 1.471436 3 1 0 0.394354 -1.301223 2.317807 4 1 0 0.394241 1.300955 2.317927 5 6 0 2.112797 -0.771083 -0.578135 6 1 0 2.139804 -1.153378 -1.615802 7 1 0 3.021343 -1.162327 -0.089498 8 6 0 2.112746 0.771241 -0.578049 9 1 0 3.021253 1.162495 -0.089347 10 1 0 2.139751 1.153655 -1.615672 11 6 0 -2.341454 -0.000017 0.316124 12 6 0 -0.406120 -0.778507 -0.800338 13 6 0 -0.406132 0.778533 -0.800288 14 1 0 -2.191877 -0.000047 1.404710 15 1 0 -0.381370 1.268618 -1.786483 16 1 0 -3.385952 -0.000014 -0.024513 17 6 0 0.832061 1.299503 0.118535 18 1 0 0.828042 2.402848 0.161607 19 6 0 0.832160 -1.299515 0.118413 20 1 0 0.828218 -2.402862 0.161354 21 8 0 -1.697447 1.156203 -0.256905 22 8 0 -1.697435 -1.156205 -0.256967 23 1 0 -0.381368 -1.268538 -1.786558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341463 0.000000 3 H 1.080234 2.158155 0.000000 4 H 2.158154 1.080234 2.602177 0.000000 5 C 2.534770 2.914450 3.408897 3.953979 0.000000 6 H 3.472629 3.892802 4.306011 4.954287 1.106179 7 H 2.902057 3.397149 3.565877 4.331872 1.103311 8 C 2.914452 2.534768 3.953980 3.408890 1.542324 9 H 3.397128 2.902041 4.331846 3.565856 2.191558 10 H 3.892816 3.472632 4.954301 4.306007 2.186739 11 C 3.253073 3.253012 3.631049 3.630946 4.608101 12 C 2.496961 2.885033 3.261414 3.832533 2.528710 13 C 2.885069 2.496959 3.832581 3.261408 2.965749 14 H 2.896088 2.896014 3.035687 3.035552 4.801707 15 H 3.922648 3.461735 4.904185 4.177176 3.441127 16 H 4.332756 4.332699 4.633609 4.633509 5.580080 17 C 2.399030 1.506266 3.433972 2.242546 2.532383 18 H 3.347277 2.181182 4.307833 2.460095 3.503091 19 C 1.506261 2.399018 2.242546 3.433959 1.550629 20 H 2.181185 3.347271 2.460109 4.307830 2.204471 21 O 3.423039 2.935113 4.128404 3.320522 4.282007 22 O 2.935124 3.422962 3.320554 4.128295 3.843089 23 H 3.461722 3.922622 4.177155 4.904147 2.815778 6 7 8 9 10 6 H 0.000000 7 H 1.762610 0.000000 8 C 2.186738 2.191556 0.000000 9 H 2.910375 2.324822 1.103310 0.000000 10 H 2.307034 2.910359 1.106178 1.762609 0.000000 11 C 5.014405 5.502280 4.608067 5.502224 5.014379 12 C 2.699489 3.521380 2.965774 4.002484 3.298405 13 C 3.298354 4.002468 2.528673 3.521339 2.699460 14 H 5.405287 5.546280 4.801666 5.546209 5.405251 15 H 3.500217 4.513060 2.815726 3.803863 2.529514 16 H 5.864847 6.512191 5.580046 6.512135 5.864821 17 C 3.276392 3.301037 1.550627 2.203304 2.176878 18 H 4.186484 4.193339 2.204471 2.532119 2.537672 19 C 2.176876 2.203308 2.532388 3.301027 3.276414 20 H 2.537667 2.532124 3.503093 4.193331 4.186497 21 O 4.680306 5.260284 3.843032 4.721678 4.070668 22 O 4.070730 4.721753 4.282011 5.260273 4.680334 23 H 2.529571 3.803910 3.441191 4.513122 3.500323 11 12 13 14 15 11 C 0.000000 12 C 2.366020 0.000000 13 C 2.366007 1.557039 0.000000 14 H 1.098815 2.942306 2.942293 0.000000 15 H 3.142025 2.272402 1.101534 3.882159 0.000000 16 H 1.098640 3.176060 3.176049 1.862390 3.706950 17 C 3.434966 2.587575 1.627503 3.533734 2.258863 18 H 3.980370 3.545350 2.255399 4.054518 2.558166 19 C 3.435057 1.627542 2.587598 3.533834 3.420028 20 H 3.980507 2.255432 3.545370 4.054680 4.328618 21 O 1.442204 2.388713 1.450998 2.083828 2.020966 22 O 1.442208 1.451000 2.388696 2.083830 3.154554 23 H 3.142031 1.101532 2.272409 3.882166 2.537156 16 17 18 19 20 16 H 0.000000 17 C 4.415975 0.000000 18 H 4.854496 1.104192 0.000000 19 C 4.416062 2.599019 3.702617 0.000000 20 H 4.854632 3.702615 4.805710 1.104189 0.000000 21 O 2.059586 2.561230 2.847344 3.545466 4.384161 22 O 2.059588 3.545399 4.384073 2.561308 2.847467 23 H 3.706951 3.420033 4.328636 2.258877 2.558154 21 22 23 21 O 0.000000 22 O 2.312408 0.000000 23 H 3.154564 2.020965 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0199897 1.1366272 1.0363364 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9351777634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000380 0.000000 0.000288 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) = -0.106472691727 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195388 0.000399552 -0.001242616 2 6 0.000196427 -0.000397820 -0.001242184 3 1 0.003359734 -0.000380880 -0.000108604 4 1 0.003359639 0.000381259 -0.000108457 5 6 -0.005474424 0.000062827 0.000668715 6 1 0.001290169 -0.000188363 0.000363399 7 1 -0.001782187 -0.000175233 0.001972273 8 6 -0.005471624 -0.000063847 0.000669189 9 1 -0.001781650 0.000174558 0.001972040 10 1 0.001290175 0.000188417 0.000363477 11 6 0.006240225 -0.000001328 -0.001392864 12 6 0.015569744 -0.002749875 0.015731689 13 6 0.015564373 0.002748189 0.015729773 14 1 0.000273400 -0.000000014 -0.000074284 15 1 0.000216145 -0.001510918 0.000056979 16 1 0.000543393 -0.000000244 -0.000289765 17 6 -0.022933832 -0.005018040 -0.014460853 18 1 -0.001258907 -0.000138327 -0.000715285 19 6 -0.022944195 0.005022028 -0.014465152 20 1 -0.001259596 0.000138579 -0.000715491 21 8 0.007293739 -0.001583355 -0.001385287 22 8 0.007297741 0.001581693 -0.001383717 23 1 0.000216122 0.001511142 0.000057021 ------------------------------------------------------------------- Cartesian Forces: Max 0.022944195 RMS 0.006354756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt114 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 3.60998 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625266 -0.670685 1.470116 2 6 0 0.625207 0.670517 1.470177 3 1 0 0.424622 -1.306227 2.320122 4 1 0 0.424508 1.305962 2.320243 5 6 0 2.108237 -0.771040 -0.577344 6 1 0 2.151741 -1.155547 -1.613060 7 1 0 3.006078 -1.163934 -0.070275 8 6 0 2.108188 0.771198 -0.577258 9 1 0 3.005993 1.164095 -0.070127 10 1 0 2.151688 1.155824 -1.612929 11 6 0 -2.336684 -0.000018 0.315126 12 6 0 -0.396310 -0.780011 -0.790477 13 6 0 -0.396326 0.780036 -0.790428 14 1 0 -2.189038 -0.000047 1.404008 15 1 0 -0.380035 1.254295 -1.786534 16 1 0 -3.380690 -0.000016 -0.027270 17 6 0 0.816458 1.296703 0.109197 18 1 0 0.816237 2.401081 0.155320 19 6 0 0.816550 -1.296712 0.109072 20 1 0 0.816405 -2.401093 0.155065 21 8 0 -1.693205 1.155468 -0.257593 22 8 0 -1.693191 -1.155470 -0.257654 23 1 0 -0.380032 -1.254214 -1.786609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341203 0.000000 3 H 1.080130 2.161055 0.000000 4 H 2.161054 1.080130 2.612189 0.000000 5 C 2.530093 2.910294 3.393567 3.942701 0.000000 6 H 3.474362 3.895018 4.298322 4.951084 1.105642 7 H 2.878258 3.377389 3.521103 4.298775 1.103451 8 C 2.910297 2.530091 3.942702 3.393562 1.542238 9 H 3.377370 2.878245 4.298750 3.521088 2.192711 10 H 3.895031 3.474365 4.951095 4.298318 2.187951 11 C 3.249145 3.249086 3.653902 3.653801 4.598728 12 C 2.483113 2.873689 3.259856 3.834267 2.513616 13 C 2.873726 2.483115 3.834315 3.259853 2.953656 14 H 2.893861 2.893789 3.062122 3.061988 4.794452 15 H 3.914326 3.457958 4.905953 4.185161 3.428647 16 H 4.328931 4.328877 4.657987 4.657889 5.570043 17 C 2.399848 1.510282 3.437582 2.245536 2.532903 18 H 3.346776 2.181787 4.310901 2.457566 3.502630 19 C 1.510278 2.399836 2.245538 3.437570 1.554334 20 H 2.181789 3.346770 2.457580 4.310897 2.205069 21 O 3.419813 2.931791 4.146052 3.339550 4.273715 22 O 2.931799 3.419737 3.339579 4.145944 3.834168 23 H 3.457945 3.914301 4.185142 4.905916 2.808427 6 7 8 9 10 6 H 0.000000 7 H 1.763561 0.000000 8 C 2.187950 2.192709 0.000000 9 H 2.913953 2.328029 1.103451 0.000000 10 H 2.311371 2.913940 1.105642 1.763560 0.000000 11 C 5.019871 5.481637 4.598697 5.481585 5.019845 12 C 2.703745 3.498905 2.953680 3.984234 3.303964 13 C 3.303915 3.984219 2.513586 3.498873 2.703720 14 H 5.411123 5.524254 4.794412 5.524188 5.411086 15 H 3.499618 4.501015 2.808377 3.797285 2.539577 16 H 5.870075 6.492100 5.570013 6.492050 5.870050 17 C 3.280653 3.298694 1.554331 2.200865 2.183668 18 H 4.190507 4.189945 2.205069 2.525073 2.541810 19 C 2.183667 2.200871 2.532909 3.298688 3.280673 20 H 2.541806 2.525076 3.502632 4.189937 4.190519 21 O 4.686331 5.243852 3.834115 4.702944 4.076781 22 O 4.076841 4.703011 4.273719 5.243841 4.686357 23 H 2.539632 3.797327 3.428711 4.501077 3.499722 11 12 13 14 15 11 C 0.000000 12 C 2.365543 0.000000 13 C 2.365528 1.560047 0.000000 14 H 1.098847 2.939045 2.939030 0.000000 15 H 3.133489 2.265126 1.103365 3.876265 0.000000 16 H 1.098719 3.177640 3.177628 1.862416 3.697599 17 C 3.415582 2.567677 1.595969 3.520100 2.242140 18 H 3.966324 3.533292 2.234399 4.044295 2.552838 19 C 3.415663 1.595994 2.567694 3.520193 3.395994 20 H 3.966453 2.234421 3.533307 4.044450 4.308497 21 O 1.441256 2.389975 1.451467 2.083742 2.017881 22 O 1.441259 1.451471 2.389956 2.083744 3.141468 23 H 3.133493 1.103364 2.265130 3.876271 2.508509 16 17 18 19 20 16 H 0.000000 17 C 4.395015 0.000000 18 H 4.838678 1.105341 0.000000 19 C 4.395092 2.593415 3.698083 0.000000 20 H 4.838804 3.698081 4.802175 1.105339 0.000000 21 O 2.058105 2.540254 2.831846 3.527959 4.372363 22 O 2.058107 3.527899 4.372280 2.540322 2.831958 23 H 3.697598 3.396005 4.308518 2.242146 2.552821 21 22 23 21 O 0.000000 22 O 2.310938 0.000000 23 H 3.141477 2.017880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0261935 1.1434230 1.0413023 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4675487826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000469 0.000000 0.000366 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) = -0.110011578494 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001064395 0.000265234 -0.001076266 2 6 0.001065794 -0.000263391 -0.001075393 3 1 0.002762671 -0.000010133 -0.000398137 4 1 0.002762679 0.000010445 -0.000397938 5 6 -0.005260791 -0.000126647 0.001307980 6 1 0.000934024 -0.000198311 0.000505938 7 1 -0.001514498 0.000048481 0.001542148 8 6 -0.005257905 0.000125501 0.001308506 9 1 -0.001513864 -0.000049076 0.001541904 10 1 0.000934031 0.000198305 0.000505978 11 6 0.005517805 -0.000001394 -0.001045950 12 6 0.008263064 -0.000518239 0.008749641 13 6 0.008260202 0.000517969 0.008748732 14 1 0.000293200 -0.000000023 -0.000054644 15 1 0.000330555 -0.000920099 -0.000079386 16 1 0.000452504 -0.000000242 -0.000217766 17 6 -0.015102289 -0.002026743 -0.008444933 18 1 -0.001052045 0.000149189 -0.000525277 19 6 -0.015110171 0.002029929 -0.008448222 20 1 -0.001052641 -0.000149022 -0.000525466 21 8 0.006444476 -0.000948810 -0.000921895 22 8 0.006448226 0.000946837 -0.000920203 23 1 0.000330579 0.000920240 -0.000079351 ------------------------------------------------------------------- Cartesian Forces: Max 0.015110171 RMS 0.004013457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt115 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 3.86732 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627556 -0.670767 1.468350 2 6 0 0.627499 0.670602 1.468413 3 1 0 0.463165 -1.310643 2.323345 4 1 0 0.463052 1.310382 2.323469 5 6 0 2.101447 -0.771190 -0.575133 6 1 0 2.165598 -1.159053 -1.607814 7 1 0 2.987094 -1.163771 -0.045610 8 6 0 2.101401 0.771346 -0.575046 9 1 0 2.987017 1.163922 -0.045466 10 1 0 2.165545 1.159331 -1.607682 11 6 0 -2.330232 -0.000020 0.314066 12 6 0 -0.389821 -0.780004 -0.784097 13 6 0 -0.389839 0.780030 -0.784049 14 1 0 -2.184096 -0.000047 1.403152 15 1 0 -0.378417 1.238694 -1.789059 16 1 0 -3.373590 -0.000020 -0.030406 17 6 0 0.801572 1.296112 0.101924 18 1 0 0.800750 2.401099 0.148492 19 6 0 0.801655 -1.296117 0.101794 20 1 0 0.800909 -2.401108 0.148235 21 8 0 -1.687560 1.154997 -0.258231 22 8 0 -1.687542 -1.155001 -0.258291 23 1 0 -0.378415 -1.238609 -1.789135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341369 0.000000 3 H 1.080501 2.164081 0.000000 4 H 2.164080 1.080501 2.621026 0.000000 5 C 2.521560 2.902992 3.372855 3.926725 0.000000 6 H 3.473728 3.895710 4.286638 4.944872 1.104981 7 H 2.846498 3.350355 3.464641 4.254969 1.104032 8 C 2.902995 2.521560 3.926725 3.372853 1.542535 9 H 3.350340 2.846492 4.254946 3.464635 2.193043 10 H 3.895721 3.473730 4.944881 4.286636 2.190245 11 C 3.245117 3.245062 3.682120 3.682023 4.585320 12 C 2.473966 2.865833 3.265786 3.841103 2.500032 13 C 2.865869 2.473971 3.841149 3.265787 2.942182 14 H 2.891280 2.891210 3.093931 3.093801 4.782693 15 H 3.907524 3.456258 4.911136 4.198345 3.415110 16 H 4.324967 4.324917 4.688131 4.688039 5.555849 17 C 2.401253 1.512897 3.441570 2.247234 2.534130 18 H 3.347892 2.183306 4.315203 2.456466 3.504120 19 C 1.512894 2.401241 2.247237 3.441559 1.556676 20 H 2.183308 3.347886 2.456479 4.315200 2.207101 21 O 3.416761 2.928385 4.167678 3.363697 4.262299 22 O 2.928387 3.416686 3.363720 4.167572 3.821536 23 H 3.456245 3.907501 4.198326 4.911103 2.800357 6 7 8 9 10 6 H 0.000000 7 H 1.765038 0.000000 8 C 2.190244 2.193042 0.000000 9 H 2.917512 2.327693 1.104032 0.000000 10 H 2.318384 2.917501 1.104981 1.765037 0.000000 11 C 5.024885 5.455057 4.585292 5.455012 5.024861 12 C 2.711523 3.477959 2.942206 3.965786 3.311980 13 C 3.311932 3.965770 2.500008 3.477935 2.711500 14 H 5.415631 5.494941 4.782657 5.494882 5.415595 15 H 3.500579 4.487552 2.800311 3.791023 2.551654 16 H 5.874877 6.466286 5.555823 6.466244 5.874855 17 C 3.288101 3.293828 1.556671 2.194395 2.191320 18 H 4.197869 4.186416 2.207101 2.519521 2.547312 19 C 2.191321 2.194400 2.534138 3.293825 3.288120 20 H 2.547309 2.519521 3.504123 4.186410 4.197881 21 O 4.692870 5.222479 3.821490 4.679425 4.082580 22 O 4.082636 4.679480 4.262304 5.222471 4.692896 23 H 2.551707 3.791060 3.415175 4.487613 3.500682 11 12 13 14 15 11 C 0.000000 12 C 2.362103 0.000000 13 C 2.362088 1.560034 0.000000 14 H 1.098848 2.934590 2.934574 0.000000 15 H 3.125241 2.255044 1.104785 3.871069 0.000000 16 H 1.098752 3.174792 3.174779 1.862789 3.687593 17 C 3.396050 2.552393 1.571861 3.505344 2.229683 18 H 3.949157 3.522300 2.216980 4.031003 2.548671 19 C 3.396122 1.571875 2.552403 3.505430 3.375376 20 H 3.949274 2.216993 3.522311 4.031149 4.288599 21 O 1.440353 2.388491 1.449539 2.083476 2.016010 22 O 1.440356 1.449543 2.388472 2.083478 3.128392 23 H 3.125243 1.104785 2.255046 3.871075 2.477303 16 17 18 19 20 16 H 0.000000 17 C 4.373722 0.000000 18 H 4.818972 1.105968 0.000000 19 C 4.373787 2.592229 3.697511 0.000000 20 H 4.819085 3.697510 4.802207 1.105967 0.000000 21 O 2.056372 2.519008 2.812451 3.511946 4.359309 22 O 2.056373 3.511894 4.359234 2.519062 2.812549 23 H 3.687588 3.375394 4.288625 2.229683 2.548649 21 22 23 21 O 0.000000 22 O 2.309998 0.000000 23 H 3.128398 2.016008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0307856 1.1510048 1.0468100 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0128539500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000585 0.000000 0.000492 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) = -0.112136385964 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987405 0.000309554 -0.000354029 2 6 0.001989078 -0.000307704 -0.000352994 3 1 0.001902345 0.000501317 -0.000804616 4 1 0.001902520 -0.000501097 -0.000804488 5 6 -0.004244503 -0.000379228 0.002092282 6 1 0.000433212 -0.000137650 0.000669880 7 1 -0.001035660 0.000288740 0.000836975 8 6 -0.004241954 0.000377886 0.002092741 9 1 -0.001035059 -0.000289149 0.000836828 10 1 0.000433268 0.000137559 0.000669884 11 6 0.004190826 -0.000001319 -0.000529228 12 6 0.002621988 0.000566466 0.002446710 13 6 0.002621721 -0.000565092 0.002447274 14 1 0.000294244 -0.000000045 -0.000016729 15 1 0.000381792 -0.000119457 -0.000224949 16 1 0.000276259 -0.000000205 -0.000077990 17 6 -0.008219116 0.000135862 -0.003697375 18 1 -0.000712412 0.000430409 -0.000258306 19 6 -0.008223687 -0.000133838 -0.003699142 20 1 -0.000712821 -0.000430397 -0.000258430 21 8 0.004502814 -0.000138016 -0.000395502 22 8 0.004505929 0.000135806 -0.000393804 23 1 0.000381812 0.000119598 -0.000224991 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223687 RMS 0.002144346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt116 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25503 NET REACTION COORDINATE UP TO THIS POINT = 4.12235 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633570 -0.670617 1.466872 2 6 0 0.633517 0.670457 1.466937 3 1 0 0.501502 -1.310376 2.326219 4 1 0 0.501394 1.310121 2.326347 5 6 0 2.092100 -0.771799 -0.569855 6 1 0 2.176108 -1.163200 -1.598836 7 1 0 2.968068 -1.159798 -0.020685 8 6 0 2.092060 0.771951 -0.569767 9 1 0 2.968001 1.159935 -0.020543 10 1 0 2.176060 1.163476 -1.598702 11 6 0 -2.321764 -0.000023 0.313650 12 6 0 -0.387705 -0.778999 -0.784764 13 6 0 -0.387723 0.779028 -0.784713 14 1 0 -2.174883 -0.000049 1.402647 15 1 0 -0.375709 1.229151 -1.793233 16 1 0 -3.365179 -0.000026 -0.030941 17 6 0 0.787883 1.298867 0.097386 18 1 0 0.782211 2.404380 0.143221 19 6 0 0.787958 -1.298869 0.097254 20 1 0 0.782357 -2.404387 0.142962 21 8 0 -1.680994 1.155260 -0.258714 22 8 0 -1.680970 -1.155268 -0.258771 23 1 0 -0.375708 -1.229058 -1.793313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341074 0.000000 3 H 1.079449 2.163214 0.000000 4 H 2.163213 1.079450 2.620497 0.000000 5 C 2.507151 2.890690 3.347733 3.905473 0.000000 6 H 3.467078 3.891124 4.269897 4.932448 1.104108 7 H 2.811051 3.318580 3.408017 4.206368 1.104288 8 C 2.890692 2.507152 3.905471 3.347734 1.543750 9 H 3.318569 2.811050 4.206346 3.408019 2.191014 10 H 3.891134 3.467081 4.932453 4.269897 2.193368 11 C 3.242471 3.242423 3.706520 3.706434 4.567101 12 C 2.474796 2.866003 3.278913 3.851484 2.489110 13 C 2.866034 2.474802 3.851523 3.278915 2.932703 14 H 2.888112 2.888048 3.119772 3.119652 4.763770 15 H 3.905900 3.458235 4.918189 4.212696 3.404487 16 H 4.322399 4.322356 4.714281 4.714200 5.537866 17 C 2.403783 1.514727 3.443524 2.247325 2.536503 18 H 3.351083 2.186510 4.317834 2.458109 3.508903 19 C 1.514724 2.403773 2.247326 3.443515 1.556799 20 H 2.186511 3.351078 2.458119 4.317832 2.211081 21 O 3.415945 2.927433 4.186230 3.386641 4.248129 22 O 2.927426 3.415873 3.386652 4.186131 3.805243 23 H 3.458223 3.905883 4.212678 4.918164 2.792134 6 7 8 9 10 6 H 0.000000 7 H 1.765721 0.000000 8 C 2.193367 2.191012 0.000000 9 H 2.918057 2.319733 1.104288 0.000000 10 H 2.326676 2.918050 1.104108 1.765721 0.000000 11 C 5.024086 5.425789 4.567079 5.425754 5.024066 12 C 2.717253 3.462663 2.932730 3.950223 3.317920 13 C 3.317872 3.950204 2.489091 3.462647 2.717233 14 H 5.412296 5.460846 4.763738 5.460795 5.412263 15 H 3.503271 4.475472 2.792093 3.785184 2.560015 16 H 5.875129 6.438571 5.537846 6.438539 5.875112 17 C 3.296379 3.288188 1.556795 2.187721 2.195924 18 H 4.207771 4.184280 2.211081 2.520543 2.552833 19 C 2.195926 2.187723 2.536513 3.288188 3.296398 20 H 2.552831 2.520538 3.508907 4.184276 4.207784 21 O 4.695575 5.199031 3.805209 4.655094 4.083197 22 O 4.083245 4.655132 4.248135 5.199024 4.695601 23 H 2.560064 3.785214 3.404553 4.475533 3.503372 11 12 13 14 15 11 C 0.000000 12 C 2.356672 0.000000 13 C 2.356659 1.558027 0.000000 14 H 1.098858 2.930109 2.930094 0.000000 15 H 3.120410 2.247180 1.104476 3.868024 0.000000 16 H 1.098844 3.168659 3.168651 1.863325 3.681506 17 C 3.376950 2.545137 1.558968 3.488391 2.221092 18 H 3.929995 3.516214 2.207164 4.013955 2.543972 19 C 3.377010 1.558976 2.545142 3.488468 3.364365 20 H 3.930098 2.207172 3.516220 4.014090 4.276981 21 O 1.439745 2.385515 1.445952 2.082975 2.015932 22 O 1.439748 1.445954 2.385500 2.082976 3.121496 23 H 3.120409 1.104476 2.247183 3.868030 2.458210 16 17 18 19 20 16 H 0.000000 17 C 4.353334 0.000000 18 H 4.797119 1.106477 0.000000 19 C 4.353387 2.597736 3.703539 0.000000 20 H 4.797213 3.703538 4.808767 1.106476 0.000000 21 O 2.055006 2.498556 2.790919 3.499312 4.347474 22 O 2.055007 3.499266 4.347408 2.498595 2.790998 23 H 3.681496 3.364386 4.277010 2.221089 2.543948 21 22 23 21 O 0.000000 22 O 2.310528 0.000000 23 H 3.121496 2.015930 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0316388 1.1588517 1.0523876 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4909191387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000522 0.000000 0.000607 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) = -0.113252341076 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001929990 -0.000263887 -0.000504420 2 6 0.001931520 0.000265636 -0.000503570 3 1 0.001140721 0.000273246 -0.000523102 4 1 0.001141033 -0.000273266 -0.000523270 5 6 -0.002663975 -0.000418689 0.002173500 6 1 0.000076798 -0.000009017 0.000575035 7 1 -0.000428101 0.000193180 0.000309113 8 6 -0.002662312 0.000417282 0.002173757 9 1 -0.000427824 -0.000193433 0.000309110 10 1 0.000076936 0.000008858 0.000575095 11 6 0.002451881 -0.000000991 0.000047443 12 6 0.000445435 0.000287250 -0.000329051 13 6 0.000444970 -0.000285536 -0.000328552 14 1 0.000280079 -0.000000067 0.000024732 15 1 0.000208615 0.000561194 -0.000844930 16 1 0.000116709 -0.000000151 0.000086005 17 6 -0.003542323 0.000272233 -0.000790703 18 1 -0.000375734 0.000294671 -0.000035348 19 6 -0.003544981 -0.000270859 -0.000792010 20 1 -0.000376019 -0.000294670 -0.000035371 21 8 0.001783058 0.000350583 -0.000109816 22 8 0.001785008 -0.000352652 -0.000108434 23 1 0.000208519 -0.000560915 -0.000845215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544981 RMS 0.001072304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt117 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25241 NET REACTION COORDINATE UP TO THIS POINT = 4.37476 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641545 -0.671943 1.465961 2 6 0 0.641499 0.671789 1.466028 3 1 0 0.547095 -1.312650 2.332903 4 1 0 0.546996 1.312402 2.333035 5 6 0 2.084361 -0.772457 -0.561771 6 1 0 2.183186 -1.164057 -1.588130 7 1 0 2.953569 -1.157855 -0.000573 8 6 0 2.084327 0.772604 -0.561681 9 1 0 2.953512 1.157978 -0.000430 10 1 0 2.183145 1.164329 -1.587994 11 6 0 -2.313853 -0.000027 0.314780 12 6 0 -0.390342 -0.777676 -0.792391 13 6 0 -0.390362 0.777712 -0.792338 14 1 0 -2.161403 -0.000051 1.403023 15 1 0 -0.387231 1.219504 -1.811492 16 1 0 -3.358781 -0.000034 -0.025209 17 6 0 0.779454 1.302288 0.097264 18 1 0 0.767855 2.407747 0.141468 19 6 0 0.779518 -1.302285 0.097128 20 1 0 0.767984 -2.407750 0.141208 21 8 0 -1.677241 1.155985 -0.260002 22 8 0 -1.677211 -1.155999 -0.260056 23 1 0 -0.387239 -1.219394 -1.811588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343732 0.000000 3 H 1.082134 2.167575 0.000000 4 H 2.167575 1.082135 2.625052 0.000000 5 C 2.490686 2.877441 3.321767 3.884588 0.000000 6 H 3.456343 3.882656 4.251279 4.917875 1.102965 7 H 2.780699 3.293051 3.355621 4.164070 1.104082 8 C 2.877442 2.490688 3.884583 3.321769 1.545061 9 H 3.293039 2.780699 4.164047 3.355625 2.190229 10 H 3.882663 3.456346 4.917878 4.251280 2.194090 11 C 3.242077 3.242038 3.739094 3.739021 4.550745 12 C 2.485181 2.875083 3.306425 3.874960 2.485432 13 C 2.875108 2.485190 3.874993 3.306431 2.929239 14 H 2.883039 2.882983 3.150167 3.150060 4.741681 15 H 3.921435 3.478565 4.945784 4.249531 3.411522 16 H 4.321766 4.321732 4.747581 4.747515 5.523797 17 C 2.406229 1.513300 3.448184 2.247845 2.538045 18 H 3.354807 2.187231 4.323480 2.459985 3.513037 19 C 1.513298 2.406223 2.247848 3.448178 1.554825 20 H 2.187232 3.354804 2.459992 4.323479 2.213868 21 O 3.420094 2.930901 4.214854 3.419874 4.237878 22 O 2.930883 3.420028 3.419870 4.214762 3.793094 23 H 3.478567 3.921433 4.249527 4.945774 2.805460 6 7 8 9 10 6 H 0.000000 7 H 1.764615 0.000000 8 C 2.194089 2.190227 0.000000 9 H 2.916511 2.315832 1.104082 0.000000 10 H 2.328386 2.916504 1.102965 1.764615 0.000000 11 C 5.019900 5.402384 4.550729 5.402358 5.019887 12 C 2.721312 3.457348 2.929263 3.944023 3.320724 13 C 3.320678 3.944006 2.485420 3.457341 2.721301 14 H 5.401607 5.428953 4.741654 5.428910 5.401580 15 H 3.512592 4.482434 2.805414 3.800565 2.580665 16 H 5.874612 6.417704 5.523785 6.417682 5.874605 17 C 3.300587 3.284608 1.554821 2.181031 2.197607 18 H 4.213367 4.184620 2.213869 2.521737 2.557377 19 C 2.197609 2.181033 2.538055 3.284609 3.300605 20 H 2.557378 2.521730 3.513042 4.184616 4.213380 21 O 4.695681 5.183200 3.793072 4.638023 4.082428 22 O 4.082464 4.638045 4.237884 5.183193 4.695710 23 H 2.580713 3.800600 3.411592 4.482500 3.512692 11 12 13 14 15 11 C 0.000000 12 C 2.351693 0.000000 13 C 2.351682 1.555389 0.000000 14 H 1.098869 2.925952 2.925938 0.000000 15 H 3.117718 2.242166 1.110795 3.868864 0.000000 16 H 1.098848 3.163056 3.163050 1.863749 3.675349 17 C 3.363315 2.546794 1.560461 3.471272 2.238606 18 H 3.914631 3.515741 2.206915 3.996193 2.561288 19 C 3.363360 1.560459 2.546794 3.471339 3.370988 20 H 3.914713 2.206914 3.515743 3.996311 4.278380 21 O 1.439449 2.382980 1.443098 2.082423 2.018733 22 O 1.439451 1.443101 2.382970 2.082424 3.116732 23 H 3.117713 1.110805 2.242167 3.868873 2.438898 16 17 18 19 20 16 H 0.000000 17 C 4.340049 0.000000 18 H 4.780618 1.106404 0.000000 19 C 4.340086 2.604573 3.710316 0.000000 20 H 4.780689 3.710316 4.815498 1.106404 0.000000 21 O 2.054041 2.486845 2.776073 3.493752 4.340543 22 O 2.054041 3.493717 4.340490 2.486866 2.776126 23 H 3.675330 3.371019 4.278414 2.238613 2.561278 21 22 23 21 O 0.000000 22 O 2.311984 0.000000 23 H 3.116721 2.018737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0283133 1.1631904 1.0556422 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.6262226999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000510 0.000000 0.000482 Rot= 1.000000 0.000000 -0.000083 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) = -0.113626480431 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677165 0.002354791 0.001330918 2 6 0.001678540 -0.002353603 0.001331100 3 1 0.000255668 0.001306744 -0.001713122 4 1 0.000256170 -0.001306724 -0.001713242 5 6 -0.000990145 -0.000178918 0.001690494 6 1 -0.000184153 -0.000114754 0.000166759 7 1 0.000284860 0.000153120 0.000099046 8 6 -0.000988938 0.000177832 0.001690730 9 1 0.000284899 -0.000153354 0.000098954 10 1 -0.000184072 0.000114571 0.000166968 11 6 0.000892116 -0.000000695 0.000611634 12 6 0.001745588 -0.001881286 -0.001257780 13 6 0.001748831 0.001882827 -0.001251594 14 1 0.000251685 -0.000000057 0.000071013 15 1 0.001209542 0.000396602 0.002548418 16 1 -0.000027077 -0.000000083 0.000217154 17 6 -0.004246827 -0.000735857 -0.003125990 18 1 -0.000265778 0.000150339 -0.000053753 19 6 -0.004246031 0.000735876 -0.003125428 20 1 -0.000265851 -0.000150377 -0.000053683 21 8 -0.000049119 0.000323052 -0.000140786 22 8 -0.000047239 -0.000324506 -0.000140237 23 1 0.001210166 -0.000395538 0.002552430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246827 RMS 0.001366259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt118 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24775 NET REACTION COORDINATE UP TO THIS POINT = 4.62250 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648272 -0.667559 1.465456 2 6 0 0.648231 0.667409 1.465524 3 1 0 0.568355 -1.305549 2.329237 4 1 0 0.568276 1.305307 2.329376 5 6 0 2.080749 -0.773149 -0.557092 6 1 0 2.188755 -1.170338 -1.578815 7 1 0 2.943782 -1.151032 0.021314 8 6 0 2.080718 0.773292 -0.557001 9 1 0 2.943732 1.151138 0.021460 10 1 0 2.188724 1.170606 -1.578677 11 6 0 -2.308979 -0.000030 0.317762 12 6 0 -0.386056 -0.779400 -0.791866 13 6 0 -0.386066 0.779446 -0.791802 14 1 0 -2.139184 -0.000056 1.404340 15 1 0 -0.358023 1.237983 -1.783271 16 1 0 -3.356932 -0.000042 -0.008967 17 6 0 0.767304 1.301303 0.089355 18 1 0 0.743935 2.407659 0.135425 19 6 0 0.767371 -1.301301 0.089224 20 1 0 0.744052 -2.407660 0.135168 21 8 0 -1.677684 1.155820 -0.262406 22 8 0 -1.677648 -1.155837 -0.262459 23 1 0 -0.358002 -1.237872 -1.783337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334968 0.000000 3 H 1.076818 2.155213 0.000000 4 H 2.155217 1.076823 2.610857 0.000000 5 C 2.480693 2.866756 3.301769 3.865133 0.000000 6 H 3.448689 3.875375 4.232829 4.901911 1.101518 7 H 2.754752 3.265276 3.315575 4.123564 1.105520 8 C 2.866755 2.480693 3.865125 3.301771 1.546442 9 H 3.265259 2.754748 4.123538 3.315574 2.186857 10 H 3.875381 3.448693 4.901910 4.232833 2.198517 11 C 3.241624 3.241592 3.745592 3.745543 4.542333 12 C 2.485527 2.873815 3.305906 3.872842 2.477960 13 C 2.873829 2.485527 3.872855 3.305912 2.924178 14 H 2.866916 2.866868 3.144918 3.144838 4.717279 15 H 3.898454 3.448589 4.923459 4.216210 3.390542 16 H 4.319857 4.319832 4.751781 4.751741 5.519648 17 C 2.405044 1.519816 3.442721 2.248849 2.538973 18 H 3.351879 2.192440 4.316428 2.461596 3.519118 19 C 1.519812 2.405039 2.248840 3.442721 1.556159 20 H 2.192440 3.351877 2.461596 4.316431 2.222073 21 O 3.423491 2.938395 4.221331 3.432786 4.234806 22 O 2.938369 3.423428 3.432758 4.221258 3.789302 23 H 3.448550 3.898423 4.216157 4.923430 2.768963 6 7 8 9 10 6 H 0.000000 7 H 1.769421 0.000000 8 C 2.198517 2.186859 0.000000 9 H 2.918925 2.302171 1.105521 0.000000 10 H 2.340944 2.918919 1.101519 1.769422 0.000000 11 C 5.019585 5.385553 4.542321 5.385532 5.019582 12 C 2.720620 3.447781 2.924208 3.933950 3.324318 13 C 3.324267 3.933929 2.477942 3.447768 2.720611 14 H 5.385149 5.392036 4.717256 5.391998 5.385130 15 H 3.511110 4.457111 2.768959 3.763799 2.555840 16 H 5.881213 6.405052 5.519640 6.405038 5.881217 17 C 3.303381 3.279579 1.556159 2.182659 2.195415 18 H 4.222344 4.185288 2.222071 2.535930 2.560442 19 C 2.195413 2.182650 2.538981 3.279573 3.303401 20 H 2.560443 2.535920 3.519124 4.185280 4.222360 21 O 4.700351 5.173008 3.789288 4.630128 4.084348 22 O 4.084370 4.630137 4.234809 5.172997 4.700382 23 H 2.555849 3.763787 3.390581 4.457142 3.511192 11 12 13 14 15 11 C 0.000000 12 C 2.352939 0.000000 13 C 2.352936 1.558846 0.000000 14 H 1.099765 2.916189 2.916177 0.000000 15 H 3.123019 2.248000 1.092727 3.855664 0.000000 16 H 1.097706 3.169611 3.169618 1.865569 3.697880 17 C 3.348007 2.536950 1.542412 3.445344 2.185657 18 H 3.892363 3.506293 2.188088 3.964796 2.502768 19 C 3.348053 1.542431 2.536953 3.445407 3.349733 20 H 3.892431 2.188096 3.506292 3.964897 4.264468 21 O 1.439138 2.386149 1.445751 2.080162 2.015264 22 O 1.439140 1.445747 2.386149 2.080160 3.128043 23 H 3.123008 1.092702 2.247999 3.855656 2.475855 16 17 18 19 20 16 H 0.000000 17 C 4.325793 0.000000 18 H 4.757623 1.107561 0.000000 19 C 4.325828 2.602604 3.709321 0.000000 20 H 4.757675 3.709319 4.815319 1.107558 0.000000 21 O 2.054294 2.474443 2.754924 3.484161 4.326807 22 O 2.054292 3.484121 4.326762 2.474461 2.754959 23 H 3.697863 3.349732 4.264482 2.185628 2.502716 21 22 23 21 O 0.000000 22 O 2.311657 0.000000 23 H 3.128027 2.015257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0326929 1.1674991 1.0583242 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0705851693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000785 0.000000 0.001327 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) = -0.113406442788 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027503 -0.008234164 -0.002305315 2 6 0.001027798 0.008236679 -0.002303805 3 1 0.000057429 -0.000897647 0.000400784 4 1 0.000057513 0.000896190 0.000398349 5 6 -0.000771544 -0.000306437 0.001971455 6 1 0.000398968 0.000104236 -0.000317483 7 1 -0.000200237 -0.000211444 -0.000687154 8 6 -0.000770750 0.000304578 0.001971456 9 1 -0.000201243 0.000211844 -0.000687118 10 1 0.000398852 -0.000104233 -0.000316992 11 6 0.001940379 -0.000000419 0.001295602 12 6 -0.003993997 0.003340106 0.001704162 13 6 -0.004004151 -0.003338648 0.001689392 14 1 -0.000289198 0.000000060 0.000001864 15 1 -0.001542676 0.001706862 -0.007337544 16 1 -0.000330663 0.000000264 0.000046332 17 6 0.003278305 0.000540760 0.006639172 18 1 0.000907988 -0.000020596 0.000414037 19 6 0.003271519 -0.000537493 0.006635080 20 1 0.000908432 0.000020041 0.000414188 21 8 0.000187374 -0.000034997 -0.001138558 22 8 0.000187046 0.000034042 -0.001138496 23 1 -0.001544646 -0.001709583 -0.007349407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008236679 RMS 0.002582133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt119 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24781 NET REACTION COORDINATE UP TO THIS POINT = 4.87031 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651841 -0.672244 1.464269 2 6 0 0.651806 0.672102 1.464338 3 1 0 0.580050 -1.308130 2.329501 4 1 0 0.579975 1.307894 2.329636 5 6 0 2.079559 -0.773409 -0.551380 6 1 0 2.198426 -1.170354 -1.573805 7 1 0 2.940926 -1.151078 0.030848 8 6 0 2.079535 0.773545 -0.551287 9 1 0 2.940887 1.151168 0.030992 10 1 0 2.198399 1.170619 -1.573662 11 6 0 -2.300915 -0.000036 0.326099 12 6 0 -0.392342 -0.777806 -0.799542 13 6 0 -0.392377 0.777850 -0.799495 14 1 0 -2.109717 -0.000059 1.409471 15 1 0 -0.374333 1.232626 -1.808674 16 1 0 -3.356334 -0.000050 0.021996 17 6 0 0.769314 1.304002 0.094315 18 1 0 0.741946 2.408928 0.134723 19 6 0 0.769352 -1.303988 0.094168 20 1 0 0.742040 -2.408922 0.134463 21 8 0 -1.680232 1.155900 -0.267303 22 8 0 -1.680191 -1.155923 -0.267355 23 1 0 -0.374348 -1.232487 -1.808801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344346 0.000000 3 H 1.076165 2.162169 0.000000 4 H 2.162168 1.076165 2.616025 0.000000 5 C 2.472136 2.862010 3.291493 3.857567 0.000000 6 H 3.445276 3.875176 4.227755 4.898770 1.103198 7 H 2.742971 3.258674 3.298819 4.111577 1.106155 8 C 2.862007 2.472134 3.857560 3.291493 1.546954 9 H 3.258658 2.742969 4.111550 3.298823 2.187474 10 H 3.875178 3.445274 4.898768 4.227750 2.199642 11 C 3.235129 3.235107 3.744955 3.744912 4.533941 12 C 2.495255 2.884031 3.319292 3.884237 2.484330 13 C 2.884057 2.495284 3.884268 3.319318 2.928896 14 H 2.842716 2.842678 3.129273 3.129199 4.689673 15 H 3.923482 3.475594 4.948815 4.247584 3.409772 16 H 4.312477 4.312462 4.746659 4.746624 5.520487 17 C 2.407514 1.513298 3.443126 2.243329 2.539547 18 H 3.356997 2.189193 4.319697 2.460925 3.519547 19 C 1.513303 2.407513 2.243338 3.443125 1.553991 20 H 2.189194 3.356996 2.460929 4.319696 2.221315 21 O 3.432056 2.944663 4.233640 3.446117 4.235441 22 O 2.944629 3.432004 3.446087 4.233569 3.789816 23 H 3.475618 3.923505 4.247603 4.948830 2.795267 6 7 8 9 10 6 H 0.000000 7 H 1.768216 0.000000 8 C 2.199641 2.187476 0.000000 9 H 2.918234 2.302247 1.106154 0.000000 10 H 2.340973 2.918232 1.103198 1.768214 0.000000 11 C 5.022285 5.374846 4.533936 5.374835 5.022285 12 C 2.732335 3.455367 2.928907 3.939689 3.332801 13 C 3.332764 3.939688 2.484346 3.455391 2.732348 14 H 5.369322 5.360452 4.689655 5.360423 5.369304 15 H 3.528252 4.478485 2.795218 3.792320 2.584188 16 H 5.896740 6.401596 5.520487 6.401592 5.896749 17 C 3.308689 3.278315 1.553984 2.177866 2.200505 18 H 4.225122 4.185684 2.221313 2.535362 2.563834 19 C 2.200509 2.177872 2.539554 3.278315 3.308702 20 H 2.563842 2.535351 3.519551 4.185675 4.225137 21 O 4.707695 5.173601 3.789814 4.630739 4.092746 22 O 4.092760 4.630731 4.235446 5.173591 4.707727 23 H 2.584231 3.792358 3.409845 4.478553 3.528347 11 12 13 14 15 11 C 0.000000 12 C 2.348328 0.000000 13 C 2.348315 1.555656 0.000000 14 H 1.100115 2.904136 2.904122 0.000000 15 H 3.128646 2.249557 1.107063 3.858435 0.000000 16 H 1.098357 3.172550 3.172541 1.865246 3.709874 17 C 3.343732 2.546046 1.557324 3.423307 2.221348 18 H 3.885709 3.509236 2.195420 3.944640 2.531118 19 C 3.343744 1.557279 2.546035 3.423345 3.370939 20 H 3.885747 2.195388 3.509229 3.944716 4.275855 21 O 1.439987 2.383518 1.443856 2.081411 2.021653 22 O 1.439986 1.443866 2.383509 2.081408 3.128273 23 H 3.128640 1.107096 2.249550 3.858452 2.465112 16 17 18 19 20 16 H 0.000000 17 C 4.327441 0.000000 18 H 4.755184 1.106003 0.000000 19 C 4.327441 2.607990 3.713238 0.000000 20 H 4.755206 3.713241 4.817850 1.106006 0.000000 21 O 2.056510 2.480519 2.756565 3.490297 4.328600 22 O 2.056507 3.490288 4.328577 2.480501 2.756568 23 H 3.709846 3.370992 4.275897 2.221362 2.531126 21 22 23 21 O 0.000000 22 O 2.311824 0.000000 23 H 3.128249 2.021668 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0274653 1.1664863 1.0576951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8173552889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000349 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113925905169 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458385 0.003992827 -0.000418287 2 6 0.000459749 -0.003992764 -0.000417807 3 1 -0.000225164 -0.000584952 0.000721928 4 1 -0.000224900 0.000584994 0.000722947 5 6 0.000613955 -0.000344930 0.001031418 6 1 -0.000362633 0.000362593 0.000536657 7 1 -0.000018549 0.000008306 -0.000834164 8 6 0.000614743 0.000343518 0.001031546 9 1 -0.000017796 -0.000007842 -0.000833858 10 1 -0.000362598 -0.000362694 0.000536214 11 6 0.000979457 -0.000000731 0.001531130 12 6 0.001218444 -0.001154019 0.000323477 13 6 0.001239646 0.001158662 0.000349422 14 1 -0.000313072 0.000000204 -0.000162488 15 1 -0.000111106 -0.000148045 0.000442354 16 1 0.000226126 0.000000148 -0.000061464 17 6 -0.002610899 -0.001447088 -0.001935997 18 1 0.000809385 0.000414406 0.000330301 19 6 -0.002595981 0.001441576 -0.001925204 20 1 0.000810031 -0.000414572 0.000330636 21 8 -0.000240119 -0.000674660 -0.000877090 22 8 -0.000237751 0.000673690 -0.000877744 23 1 -0.000109354 0.000151372 0.000456073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992827 RMS 0.001074038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt120 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.20762 NET REACTION COORDINATE UP TO THIS POINT = 5.07794 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648443 -0.668364 1.466190 2 6 0 0.648397 0.668214 1.466249 3 1 0 0.580576 -1.311014 2.332210 4 1 0 0.580525 1.310789 2.332342 5 6 0 2.079153 -0.773021 -0.547240 6 1 0 2.185070 -1.162078 -1.571006 7 1 0 2.943434 -1.157541 0.015618 8 6 0 2.079112 0.773143 -0.547154 9 1 0 2.943338 1.157647 0.015827 10 1 0 2.185090 1.162317 -1.570879 11 6 0 -2.288792 -0.000031 0.336915 12 6 0 -0.386918 -0.781079 -0.800883 13 6 0 -0.386843 0.781181 -0.800730 14 1 0 -2.070825 -0.000073 1.416478 15 1 0 -0.389325 1.225660 -1.821168 16 1 0 -3.352335 -0.000041 0.062830 17 6 0 0.760123 1.300673 0.090007 18 1 0 0.763632 2.412651 0.149266 19 6 0 0.760292 -1.300713 0.089959 20 1 0 0.763824 -2.412685 0.149085 21 8 0 -1.680313 1.153821 -0.272762 22 8 0 -1.680265 -1.153830 -0.272835 23 1 0 -0.389226 -1.225533 -1.821162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336578 0.000000 3 H 1.080554 2.161443 0.000000 4 H 2.161453 1.080567 2.621803 0.000000 5 C 2.472202 2.859783 3.290350 3.857479 0.000000 6 H 3.439409 3.864745 4.222758 4.891396 1.100309 7 H 2.758702 3.271835 3.312590 4.128341 1.100747 8 C 2.859774 2.472195 3.857468 3.290338 1.546164 9 H 3.271760 2.758627 4.128264 3.312488 2.188913 10 H 3.864771 3.439434 4.891414 4.222772 2.191938 11 C 3.217029 3.216990 3.732713 3.732687 4.523073 12 C 2.494854 2.883092 3.321618 3.889596 2.479094 13 C 2.883041 2.494731 3.889537 3.321510 2.925909 14 H 2.800625 2.800581 3.096297 3.096259 4.655745 15 H 3.933321 3.492095 4.962457 4.266088 3.422135 16 H 4.292121 4.292087 4.726153 4.726135 5.520032 17 C 2.404882 1.518726 3.446828 2.249539 2.538924 18 H 3.352642 2.188786 4.320236 2.452233 3.516280 19 C 1.518679 2.404864 2.249465 3.446816 1.556880 20 H 2.188774 3.352639 2.452202 4.320239 2.214374 21 O 3.430367 2.946670 4.239447 3.452911 4.233397 22 O 2.946652 3.430295 3.452878 4.239394 3.788606 23 H 3.491972 3.933193 4.265949 4.962352 2.814345 6 7 8 9 10 6 H 0.000000 7 H 1.758553 0.000000 8 C 2.191935 2.188905 0.000000 9 H 2.911037 2.315188 1.100762 0.000000 10 H 2.324394 2.910978 1.100318 1.758578 0.000000 11 C 5.000595 5.368356 4.523047 5.368286 5.000634 12 C 2.711710 3.449586 2.925968 3.939071 3.314349 13 C 3.314260 3.939012 2.478972 3.449435 2.711684 14 H 5.328035 5.333379 4.655716 5.333289 5.328064 15 H 3.520140 4.490068 2.814439 3.806025 2.587329 16 H 5.889194 6.401464 5.520010 6.401403 5.889241 17 C 3.294629 3.288647 1.556918 2.189152 2.192764 18 H 4.214085 4.185173 2.214379 2.518722 2.557885 19 C 2.192719 2.189094 2.538913 3.288574 3.294685 20 H 2.557864 2.518709 3.516280 4.185129 4.214131 21 O 4.689351 5.177315 3.788599 4.632650 4.077563 22 O 4.077515 4.632689 4.233366 5.177254 4.689394 23 H 2.587200 3.805917 3.422060 4.489995 3.520166 11 12 13 14 15 11 C 0.000000 12 C 2.349839 0.000000 13 C 2.349880 1.562260 0.000000 14 H 1.101347 2.891747 2.891741 0.000000 15 H 3.125318 2.251220 1.113041 3.848664 0.000000 16 H 1.098293 3.185862 3.185936 1.864036 3.719035 17 C 3.323955 2.538322 1.542341 3.386109 2.231468 18 H 3.895322 3.525119 2.210833 3.932074 2.573106 19 C 3.324104 1.542630 2.538411 3.386228 3.369953 20 H 3.895464 2.211059 3.525190 3.932203 4.295253 21 O 1.439905 2.386550 1.445917 2.082667 2.017269 22 O 1.439914 1.445864 2.386605 2.082659 3.118627 23 H 3.125300 1.112885 2.251263 3.848615 2.451192 16 17 18 19 20 16 H 0.000000 17 C 4.313341 0.000000 18 H 4.771765 1.113562 0.000000 19 C 4.313488 2.601386 3.713839 0.000000 20 H 4.771903 3.713829 4.825336 1.113548 0.000000 21 O 2.059048 2.471618 2.781300 3.480353 4.344160 22 O 2.059058 3.480191 4.344029 2.471742 2.781421 23 H 3.719042 3.369760 4.295119 2.231462 2.573077 21 22 23 21 O 0.000000 22 O 2.307651 0.000000 23 H 3.118617 2.017236 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0274720 1.1693675 1.0617022 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9929467632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000413 -0.000001 0.000428 Rot= 1.000000 0.000001 -0.000352 0.000000 Ang= 0.04 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) = -0.113635747252 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271891 -0.006396905 -0.000691249 2 6 -0.000276307 0.006403869 -0.000697199 3 1 0.000018936 0.000598079 -0.001028546 4 1 0.000018123 -0.000600686 -0.001038471 5 6 -0.002083396 0.000738308 -0.000474424 6 1 0.000328087 -0.000545059 -0.001423038 7 1 0.000792547 -0.000542289 0.001353553 8 6 -0.002083809 -0.000734916 -0.000475370 9 1 0.000783149 0.000540624 0.001349936 10 1 0.000326924 0.000544427 -0.001416871 11 6 0.001508828 0.000002320 0.001992144 12 6 -0.004667306 0.000957356 -0.004028109 13 6 -0.004805488 -0.000996532 -0.004174637 14 1 -0.000506417 -0.000000278 -0.000596226 15 1 0.001494415 -0.000428008 0.003272613 16 1 0.000637363 0.000000176 -0.000520254 17 6 0.005696931 0.003871981 0.004281870 18 1 -0.001532264 -0.002921332 -0.001028300 19 6 0.005588230 -0.003831375 0.004197224 20 1 -0.001536350 0.002925044 -0.001031644 21 8 -0.000452343 -0.000752144 -0.000516808 22 8 -0.000462629 0.000753652 -0.000518646 23 1 0.001484667 0.000413688 0.003212454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403869 RMS 0.002332974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt121 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23734 NET REACTION COORDINATE UP TO THIS POINT = 5.31527 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645439 -0.672214 1.466050 2 6 0 0.645410 0.672090 1.466120 3 1 0 0.573383 -1.312842 2.334879 4 1 0 0.573242 1.312612 2.334973 5 6 0 2.077709 -0.772613 -0.547995 6 1 0 2.177279 -1.158121 -1.576232 7 1 0 2.945000 -1.164074 0.011762 8 6 0 2.077703 0.772751 -0.547887 9 1 0 2.944992 1.164140 0.011882 10 1 0 2.177227 1.158394 -1.576058 11 6 0 -2.281599 -0.000046 0.343790 12 6 0 -0.393237 -0.778115 -0.806192 13 6 0 -0.393502 0.778066 -0.806341 14 1 0 -2.034582 -0.000059 1.418947 15 1 0 -0.368591 1.236060 -1.805045 16 1 0 -3.350324 -0.000056 0.095477 17 6 0 0.769554 1.303470 0.098275 18 1 0 0.755713 2.406297 0.143558 19 6 0 0.769373 -1.303365 0.097965 20 1 0 0.755720 -2.406241 0.143243 21 8 0 -1.682912 1.153414 -0.278040 22 8 0 -1.682882 -1.153447 -0.278093 23 1 0 -0.368739 -1.235867 -1.805398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344304 0.000000 3 H 1.081879 2.167923 0.000000 4 H 2.167896 1.081842 2.625454 0.000000 5 C 2.473429 2.862744 3.296332 3.863041 0.000000 6 H 3.440656 3.866807 4.230037 4.896425 1.102634 7 H 2.764934 3.282494 3.323187 4.142042 1.103976 8 C 2.862734 2.473422 3.863032 3.296321 1.545364 9 H 3.282491 2.764959 4.142015 3.323250 2.194688 10 H 3.866772 3.440611 4.896402 4.229979 2.189887 11 C 3.206061 3.206053 3.720052 3.719946 4.516160 12 C 2.500629 2.888821 3.329657 3.895143 2.484405 13 C 2.889026 2.500930 3.895385 3.329893 2.928861 14 H 2.763426 2.763398 3.060035 3.059895 4.623487 15 H 3.920437 3.470847 4.952089 4.246488 3.405778 16 H 4.277427 4.277422 4.704658 4.704552 5.520366 17 C 2.406147 1.511639 3.447604 2.245316 2.537529 18 H 3.352368 2.183760 4.320547 2.455961 3.511607 19 C 1.511743 2.406167 2.245504 3.447609 1.552644 20 H 2.183765 3.352357 2.456021 4.320514 2.212285 21 O 3.434528 2.948703 4.242715 3.455924 4.233760 22 O 2.948677 3.434503 3.455975 4.242600 3.789449 23 H 3.471114 3.920667 4.246812 4.952247 2.789404 6 7 8 9 10 6 H 0.000000 7 H 1.763847 0.000000 8 C 2.189903 2.194699 0.000000 9 H 2.916228 2.328214 1.103955 0.000000 10 H 2.316515 2.916248 1.102616 1.763817 0.000000 11 C 4.990913 5.364935 4.516172 5.364955 4.990885 12 C 2.710151 3.458589 2.928729 3.947832 3.309086 13 C 3.309148 3.948011 2.484688 3.458913 2.710306 14 H 5.296412 5.303898 4.623479 5.303900 5.296358 15 H 3.502272 4.476752 2.789167 3.779712 2.557275 16 H 5.889831 6.402581 5.520382 6.402604 5.889810 17 C 3.293189 3.290717 1.552559 2.181606 2.192255 18 H 4.205188 4.190214 2.212290 2.520562 2.556374 19 C 2.192311 2.181784 2.537540 3.290792 3.293124 20 H 2.556408 2.520558 3.511593 4.190202 4.205151 21 O 4.682901 5.183850 3.789451 4.636989 4.072536 22 O 4.072595 4.636962 4.233796 5.183871 4.682923 23 H 2.557493 3.779959 3.406018 4.476981 3.502432 11 12 13 14 15 11 C 0.000000 12 C 2.343877 0.000000 13 C 2.343751 1.556180 0.000000 14 H 1.103168 2.872391 2.872374 0.000000 15 H 3.131301 2.248380 1.098994 3.833750 0.000000 16 H 1.097193 3.187906 3.187718 1.866213 3.745757 17 C 3.327006 2.550126 1.564314 3.362521 2.218681 18 H 3.880185 3.516048 2.207745 3.899091 2.535857 19 C 3.326785 1.563666 2.549981 3.362405 3.371214 20 H 3.880116 2.207334 3.515996 3.899092 4.280917 21 O 1.440683 2.381808 1.443110 2.081810 2.016436 22 O 1.440671 1.443242 2.381657 2.081812 3.125490 23 H 3.131341 1.099341 2.248255 3.833883 2.471927 16 17 18 19 20 16 H 0.000000 17 C 4.321179 0.000000 18 H 4.759452 1.103843 0.000000 19 C 4.320940 2.606836 3.709967 0.000000 20 H 4.759370 3.710010 4.812538 1.103889 0.000000 21 O 2.061618 2.485703 2.773869 3.491539 4.335383 22 O 2.061608 3.491782 4.335471 2.485448 2.773769 23 H 3.745717 3.371634 4.281143 2.218704 2.536018 21 22 23 21 O 0.000000 22 O 2.306861 0.000000 23 H 3.125466 2.016538 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0234296 1.1688743 1.0617469 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9791736928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000418 0.000002 0.000508 Rot= 1.000000 -0.000001 -0.000144 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) = -0.113795672064 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579585 0.003089386 0.002076569 2 6 0.000591408 -0.003102244 0.002092577 3 1 -0.000169174 0.001316592 -0.001482652 4 1 -0.000167743 -0.001308682 -0.001455876 5 6 0.000322120 -0.000238459 -0.000228668 6 1 0.000360594 -0.000455217 -0.000319881 7 1 0.000215357 0.000556818 0.000242258 8 6 0.000332379 0.000234920 -0.000223132 9 1 0.000236261 -0.000556035 0.000244322 10 1 0.000360328 0.000458605 -0.000329803 11 6 0.001942836 -0.000009618 0.003263733 12 6 0.003458418 -0.001459528 0.005137969 13 6 0.003752587 0.001526181 0.005454004 14 1 -0.001259587 0.000001851 -0.001022926 15 1 -0.000160649 0.001066869 -0.002956122 16 1 0.000567471 -0.000000862 -0.000823753 17 6 -0.003956141 -0.002568512 -0.002795573 18 1 -0.000476695 0.001366716 -0.000180158 19 6 -0.003734564 0.002485530 -0.002616782 20 1 -0.000475594 -0.001365609 -0.000178723 21 8 -0.001101165 -0.000829390 -0.000541679 22 8 -0.001074272 0.000823905 -0.000538752 23 1 -0.000143760 -0.001033216 -0.002816953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005454004 RMS 0.001816825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt122 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21910 NET REACTION COORDINATE UP TO THIS POINT = 5.53437 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644260 -0.670359 1.466457 2 6 0 0.644167 0.670165 1.466481 3 1 0 0.541416 -1.303543 2.320194 4 1 0 0.541499 1.303347 2.320358 5 6 0 2.076522 -0.773669 -0.548767 6 1 0 2.178454 -1.163770 -1.576464 7 1 0 2.944131 -1.157685 0.016501 8 6 0 2.076401 0.773750 -0.548725 9 1 0 2.943827 1.157864 0.016891 10 1 0 2.178603 1.163939 -1.576415 11 6 0 -2.271912 -0.000002 0.352817 12 6 0 -0.385702 -0.780786 -0.800035 13 6 0 -0.384991 0.781160 -0.799306 14 1 0 -2.007520 -0.000112 1.422504 15 1 0 -0.358933 1.239423 -1.813025 16 1 0 -3.344201 -0.000003 0.120702 17 6 0 0.762296 1.301279 0.093770 18 1 0 0.728458 2.403336 0.129416 19 6 0 0.763150 -1.301595 0.094240 20 1 0 0.728941 -2.403503 0.129450 21 8 0 -1.683671 1.152272 -0.281850 22 8 0 -1.683592 -1.152223 -0.281986 23 1 0 -0.358436 -1.239391 -1.812450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340524 0.000000 3 H 1.067879 2.152883 0.000000 4 H 2.152956 1.067973 2.606890 0.000000 5 C 2.474505 2.863131 3.296703 3.860332 0.000000 6 H 3.443338 3.869996 4.228874 4.894028 1.103962 7 H 2.762112 3.276173 3.331864 4.139694 1.104419 8 C 2.863117 2.474485 3.860314 3.296670 1.547419 9 H 3.275920 2.761810 4.139482 3.331412 2.191577 10 H 3.870133 3.443475 4.894121 4.228994 2.195634 11 C 3.192746 3.192630 3.672139 3.672222 4.507803 12 C 2.491987 2.881489 3.296764 3.865251 2.475022 13 C 2.880962 2.491039 3.864647 3.295962 2.922210 14 H 2.735526 2.735444 3.000309 3.000442 4.600402 15 H 3.925387 3.476410 4.935667 4.230807 3.403282 16 H 4.262424 4.262315 4.651344 4.651438 5.516429 17 C 2.405318 1.515451 3.433780 2.237509 2.538790 18 H 3.352964 2.190600 4.309924 2.458690 3.517182 19 C 1.515115 2.405210 2.236971 3.433723 1.554706 20 H 2.190559 3.352950 2.458544 4.309982 2.220880 21 O 3.434796 2.950917 4.213392 3.427199 4.233148 22 O 2.950956 3.434632 3.427084 4.213437 3.788527 23 H 3.475691 3.924666 4.229965 4.935130 2.782591 6 7 8 9 10 6 H 0.000000 7 H 1.767439 0.000000 8 C 2.195598 2.191547 0.000000 9 H 2.917973 2.315549 1.104488 0.000000 10 H 2.327709 2.917765 1.104011 1.767550 0.000000 11 C 4.988210 5.353544 4.507693 5.353264 4.988364 12 C 2.706365 3.449141 2.922617 3.938464 3.310646 13 C 3.310284 3.937983 2.474126 3.448060 2.705999 14 H 5.279232 5.275952 4.600329 5.275652 5.279409 15 H 3.502803 4.472530 2.783192 3.776701 2.549661 16 H 5.893594 6.394858 5.516317 6.394586 5.893754 17 C 3.297220 3.288294 1.554979 2.187592 2.194153 18 H 4.211503 4.195572 2.220895 2.543958 2.559079 19 C 2.193932 2.187106 2.538719 3.287899 3.297493 20 H 2.558939 2.543990 3.517173 4.195441 4.211667 21 O 4.685732 5.180874 3.788488 4.637134 4.073474 22 O 4.073231 4.637343 4.232975 5.180622 4.685799 23 H 2.548964 3.776068 3.402671 4.471942 3.502610 11 12 13 14 15 11 C 0.000000 12 C 2.344457 0.000000 13 C 2.344796 1.561946 0.000000 14 H 1.101877 2.859970 2.859970 0.000000 15 H 3.144286 2.260112 1.112795 3.837048 0.000000 16 H 1.097125 3.195324 3.195865 1.865853 3.766604 17 C 3.311624 2.540035 1.544143 3.336320 2.212883 18 H 3.850735 3.499123 2.175718 3.864482 2.512009 19 C 3.312492 1.546231 2.540575 3.336878 3.369496 20 H 3.851211 2.177059 3.499359 3.864777 4.269378 21 O 1.441029 2.385362 1.446393 2.082712 2.026580 22 O 1.441079 1.445981 2.385782 2.082685 3.133493 23 H 3.144179 1.111777 2.260485 3.836694 2.478814 16 17 18 19 20 16 H 0.000000 17 C 4.307827 0.000000 18 H 4.728918 1.103152 0.000000 19 C 4.308732 2.602874 3.705260 0.000000 20 H 4.729417 3.705104 4.806839 1.103001 0.000000 21 O 2.060861 2.479122 2.748211 3.485661 4.316642 22 O 2.060920 3.484715 4.316160 2.480001 2.748691 23 H 3.766690 3.368193 4.268681 2.212983 2.511678 21 22 23 21 O 0.000000 22 O 2.304495 0.000000 23 H 3.133534 2.026317 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0260186 1.1728947 1.0651943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3116927312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000733 -0.000004 -0.000402 Rot= 1.000000 0.000004 0.000062 -0.000002 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) = -0.113568045138 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775960 0.000710742 -0.004152077 2 6 -0.000810761 -0.000667683 -0.004199207 3 1 0.000663740 -0.003334922 0.004452944 4 1 0.000661304 0.003314134 0.004378513 5 6 0.000019769 -0.000054098 -0.000354110 6 1 0.000456217 0.000106072 0.000469190 7 1 -0.000366061 0.000038865 0.000016739 8 6 -0.000002192 0.000067943 -0.000366196 9 1 -0.000425574 -0.000042102 0.000005029 10 1 0.000453927 -0.000113492 0.000499599 11 6 0.001929173 0.000025714 0.001752428 12 6 -0.003698786 0.002113494 -0.004551395 13 6 -0.004692741 -0.002380366 -0.005575139 14 1 -0.001312654 -0.000004046 -0.000522107 15 1 -0.000913377 -0.001640982 0.002601804 16 1 0.000543539 0.000000887 -0.000783479 17 6 0.002791969 -0.000319424 0.001878344 18 1 0.001691026 0.002443613 0.001292801 19 6 0.002004870 0.000620068 0.001246243 20 1 0.001680699 -0.002444147 0.001282404 21 8 0.000574670 -0.001156828 -0.000787016 22 8 0.000492992 0.001165518 -0.000798769 23 1 -0.000965790 0.001551039 0.002213458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575139 RMS 0.001975509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt123 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22155 NET REACTION COORDINATE UP TO THIS POINT = 5.75592 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642911 -0.669809 1.461430 2 6 0 0.644634 0.670956 1.462429 3 1 0 0.569088 -1.310408 2.325302 4 1 0 0.571336 1.311249 2.326930 5 6 0 2.080474 -0.772995 -0.545317 6 1 0 2.197230 -1.164743 -1.570794 7 1 0 2.942372 -1.156808 0.031681 8 6 0 2.082021 0.773628 -0.544788 9 1 0 2.945708 1.155200 0.029844 10 1 0 2.196930 1.166223 -1.569868 11 6 0 -2.276365 -0.000781 0.352463 12 6 0 -0.390873 -0.780177 -0.803318 13 6 0 -0.392559 0.778688 -0.804779 14 1 0 -2.037687 -0.000106 1.425369 15 1 0 -0.371002 1.235154 -1.810664 16 1 0 -3.344028 -0.001024 0.097343 17 6 0 0.767109 1.303135 0.093744 18 1 0 0.751493 2.409721 0.139877 19 6 0 0.761986 -1.300832 0.090395 20 1 0 0.746040 -2.407581 0.136669 21 8 0 -1.684405 1.151121 -0.278441 22 8 0 -1.684138 -1.152572 -0.277627 23 1 0 -0.373145 -1.235437 -1.812583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340767 0.000000 3 H 1.078004 2.162420 0.000000 4 H 2.163054 1.078290 2.621658 0.000000 5 C 2.470681 2.859664 3.288396 3.856342 0.000000 6 H 3.443145 3.870503 4.225119 4.895541 1.103949 7 H 2.751158 3.266093 3.304053 4.120835 1.105942 8 C 2.859975 2.470940 3.856111 3.289068 1.546625 9 H 3.268481 2.753495 4.122702 3.307355 2.190292 10 H 3.869723 3.442345 4.894478 4.224763 2.196323 11 C 3.193678 3.196168 3.701867 3.705312 4.514905 12 C 2.491982 2.882997 3.315258 3.885661 2.484788 13 C 2.882021 2.495518 3.884134 3.319686 2.931030 14 H 2.763224 2.765238 3.053203 3.056053 4.630357 15 H 3.919630 3.473179 4.946702 4.244228 3.412257 16 H 4.266578 4.269009 4.689431 4.692887 5.516717 17 C 2.403850 1.512597 3.442335 2.241766 2.538433 18 H 3.352879 2.187205 4.318416 2.454037 3.516442 19 C 1.513970 2.405036 2.243236 3.444039 1.556004 20 H 2.187573 3.353403 2.454631 4.319428 2.217586 21 O 3.429189 2.947135 4.232828 3.449922 4.236479 22 O 2.944917 3.431651 3.446328 4.235716 3.793156 23 H 3.474401 3.923762 4.244468 4.951083 2.800011 6 7 8 9 10 6 H 0.000000 7 H 1.767265 0.000000 8 C 2.196189 2.190686 0.000000 9 H 2.916230 2.312010 1.105330 0.000000 10 H 2.330966 2.918410 1.103686 1.766315 0.000000 11 C 5.006673 5.354859 4.516669 5.358211 5.006758 12 C 2.726754 3.456819 2.931954 3.946216 3.327581 13 C 3.327268 3.945577 2.488205 3.461558 2.727819 14 H 5.316756 5.299180 4.631649 5.302494 5.316366 15 H 3.523188 4.482651 2.798708 3.793999 2.580118 16 H 5.902750 6.392102 5.518552 6.395482 5.902903 17 C 3.302477 3.284348 1.554701 2.184552 2.197894 18 H 4.218216 4.187097 2.217176 2.529923 2.561016 19 C 2.199544 2.185926 2.539554 3.287005 3.301802 20 H 2.562427 2.529690 3.517005 4.188479 4.217752 21 O 4.701116 5.179746 3.794654 4.640367 4.090571 22 O 4.091142 4.636839 4.238581 5.182260 4.702062 23 H 2.582690 3.794752 3.416356 4.486030 3.525928 11 12 13 14 15 11 C 0.000000 12 C 2.344860 0.000000 13 C 2.344250 1.558867 0.000000 14 H 1.099133 2.878811 2.878633 0.000000 15 H 3.136409 2.253152 1.104820 3.843906 0.000000 16 H 1.097720 3.184241 3.183228 1.862842 3.742660 17 C 3.321124 2.546729 1.557953 3.367274 2.219614 18 H 3.876034 3.517110 2.204881 3.903752 2.538546 19 C 3.315176 1.548835 2.541401 3.363363 3.365845 20 H 3.869650 2.196496 3.512129 3.899464 4.278949 21 O 1.440602 2.382988 1.443816 2.086408 2.019850 22 O 1.440267 1.444840 2.382401 2.086473 3.126621 23 H 3.135928 1.107335 2.252276 3.844616 2.470592 16 17 18 19 20 16 H 0.000000 17 C 4.313036 0.000000 18 H 4.752556 1.107657 0.000000 19 C 4.306843 2.603974 3.710898 0.000000 20 H 4.745705 3.711024 4.817306 1.107831 0.000000 21 O 2.054994 2.484260 2.773565 3.483237 4.329404 22 O 2.054726 3.489559 4.335498 2.478093 2.766307 23 H 3.741354 3.373219 4.285334 2.216782 2.534972 21 22 23 21 O 0.000000 22 O 2.303693 0.000000 23 H 3.125484 2.020311 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0285839 1.1699611 1.0620496 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0711091997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000892 0.000020 0.000572 Rot= 1.000000 -0.000017 0.000111 0.000019 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) = -0.114012715119 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351550 -0.000770156 0.000662435 2 6 0.000392727 0.000707871 0.000888709 3 1 -0.000141883 0.000036529 0.000202325 4 1 -0.000098405 -0.000205185 0.000209682 5 6 -0.000094112 -0.000282626 -0.000152314 6 1 -0.000184275 0.000153313 0.000700136 7 1 -0.000706296 0.000203604 -0.000417591 8 6 -0.000182333 0.000037771 -0.000195079 9 1 -0.000412410 -0.000112291 -0.000240038 10 1 -0.000130713 -0.000155169 0.000503573 11 6 -0.000071431 0.000026279 -0.000062661 12 6 -0.001229501 0.000575760 -0.001926909 13 6 0.002025693 0.001009152 0.001267133 14 1 -0.000089141 0.000002363 -0.000021126 15 1 -0.000246605 -0.000015188 -0.000404695 16 1 -0.000070100 0.000003818 -0.000178668 17 6 -0.001275705 -0.000154905 -0.001830564 18 1 -0.000174363 -0.000408389 -0.000213186 19 6 0.002192676 -0.001029493 0.000701834 20 1 0.000073874 0.000144251 -0.000003585 21 8 0.000137424 -0.000422479 0.000055509 22 8 0.000091040 0.000384672 0.000031713 23 1 -0.000157712 0.000270497 0.000423368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192676 RMS 0.000654647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt124 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.19157 NET REACTION COORDINATE UP TO THIS POINT = 5.94749 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649707 -0.671937 1.465100 2 6 0 0.648657 0.670539 1.463968 3 1 0 0.592068 -1.309862 2.332178 4 1 0 0.596577 1.309511 2.332489 5 6 0 2.080053 -0.773634 -0.545015 6 1 0 2.192466 -1.166141 -1.566520 7 1 0 2.942595 -1.155290 0.025095 8 6 0 2.078291 0.772125 -0.545484 9 1 0 2.935702 1.156653 0.036818 10 1 0 2.201855 1.164161 -1.568206 11 6 0 -2.283611 0.000794 0.345719 12 6 0 -0.398542 -0.775302 -0.811002 13 6 0 -0.383515 0.783956 -0.796963 14 1 0 -2.072209 -0.001680 1.423365 15 1 0 -0.386667 1.233637 -1.817862 16 1 0 -3.346646 0.001299 0.063947 17 6 0 0.754404 1.298189 0.084437 18 1 0 0.746117 2.403648 0.132165 19 6 0 0.774145 -1.306402 0.099252 20 1 0 0.762938 -2.410691 0.144963 21 8 0 -1.684444 1.152427 -0.275470 22 8 0 -1.683842 -1.150727 -0.277732 23 1 0 -0.377514 -1.232316 -1.808057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342478 0.000000 3 H 1.078005 2.163096 0.000000 4 H 2.163637 1.079503 2.619377 0.000000 5 C 2.469169 2.858416 3.283273 3.849704 0.000000 6 H 3.437304 3.865306 4.216844 4.886510 1.100077 7 H 2.750378 3.265908 3.297196 4.111339 1.102119 8 C 2.858080 2.468212 3.850256 3.281309 1.545760 9 H 3.257224 2.739277 4.104266 3.281003 2.190131 10 H 3.870577 3.442406 4.891339 4.220599 2.194722 11 C 3.210909 3.208930 3.732743 3.735703 4.520476 12 C 2.508017 2.891811 3.338659 3.901056 2.492826 13 C 2.881684 2.487981 3.889391 3.321183 2.925531 14 H 2.803535 2.802970 3.104135 3.109364 4.659582 15 H 3.934860 3.487030 4.964891 4.265904 3.425490 16 H 4.288043 4.286069 4.730485 4.733572 5.515470 17 C 2.408026 1.519286 3.446828 2.253613 2.538898 18 H 3.353392 2.187890 4.319022 2.461894 3.511848 19 C 1.511149 2.405513 2.240340 3.444107 1.550586 20 H 2.186057 3.353626 2.454573 4.318894 2.211519 21 O 3.436008 2.949783 4.247965 3.468311 4.237193 22 O 2.951636 3.433815 3.466515 4.250451 3.792169 23 H 3.476027 3.921738 4.252958 4.955185 2.800945 6 7 8 9 10 6 H 0.000000 7 H 1.759559 0.000000 8 C 2.193724 2.188038 0.000000 9 H 2.918641 2.311982 1.105482 0.000000 10 H 2.330321 2.909837 1.102234 1.764848 0.000000 11 C 5.005362 5.362141 4.518338 5.354686 5.013575 12 C 2.727065 3.465060 2.932530 3.945685 3.331206 13 C 3.321261 3.936935 2.474646 3.442572 2.724612 14 H 5.336930 5.332375 4.658518 5.323854 5.345680 15 H 3.531859 4.493044 2.812109 3.805772 2.601461 16 H 5.890933 6.394822 5.513213 6.387760 5.899325 17 C 3.296453 3.288048 1.557633 2.186404 2.200978 18 H 4.209613 4.183541 2.212637 2.521581 2.558664 19 C 2.192283 2.174974 2.537076 3.277631 3.304913 20 H 2.553748 2.518194 3.512433 4.178342 4.217226 21 O 4.698191 5.179323 3.791532 4.630691 4.095684 22 O 4.084969 4.636340 4.233521 5.173310 4.703474 23 H 2.582153 3.793349 3.412162 4.481979 3.528990 11 12 13 14 15 11 C 0.000000 12 C 2.343888 0.000000 13 C 2.351473 1.559393 0.000000 14 H 1.098188 2.896902 2.898062 0.000000 15 H 3.130396 2.247163 1.115552 3.856502 0.000000 16 H 1.099745 3.171744 3.183373 1.863388 3.717706 17 C 3.313764 2.535835 1.528451 3.387052 2.219223 18 H 3.872798 3.507924 2.182372 3.923743 2.540616 19 C 3.334573 1.576649 2.552053 3.399603 3.387419 20 H 3.890633 2.222026 3.522406 3.933916 4.295974 21 O 1.439143 2.378335 1.449187 2.090063 2.017373 22 O 1.440283 1.441290 2.388190 2.089227 3.120874 23 H 3.129300 1.097007 2.255593 3.850784 2.465990 16 17 18 19 20 16 H 0.000000 17 C 4.301273 0.000000 18 H 4.746224 1.106520 0.000000 19 C 4.323453 2.604707 3.710301 0.000000 20 H 4.765809 3.709383 4.814385 1.105291 0.000000 21 O 2.050174 2.469567 2.763937 3.497272 4.343069 22 O 2.051542 3.474680 4.325078 2.491596 2.784405 23 H 3.720477 3.356520 4.271679 2.229267 2.550193 21 22 23 21 O 0.000000 22 O 2.303155 0.000000 23 H 3.121520 2.013714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0277140 1.1681746 1.0608798 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9661961562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000081 -0.000104 -0.000220 Rot= 1.000000 0.000065 0.000039 -0.000049 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) = -0.113324846784 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244741 0.001769789 0.000797659 2 6 0.000306091 -0.000921307 -0.000751605 3 1 -0.000579040 0.000084202 0.000315010 4 1 -0.000744689 -0.000221647 -0.001189220 5 6 0.000237587 0.000637058 0.000216645 6 1 0.000009880 -0.000393461 -0.001447501 7 1 0.001510375 -0.000240261 0.000606649 8 6 -0.000064459 0.000284783 0.000171520 9 1 -0.000475525 -0.000144861 -0.000241855 10 1 -0.000260065 0.000145024 -0.000078640 11 6 -0.001433213 0.000406806 -0.001393313 12 6 0.008971734 -0.003343938 0.010249812 13 6 -0.011975720 -0.004163130 -0.010500040 14 1 0.000669398 -0.000053466 -0.000168375 15 1 0.001199425 -0.000687798 0.003505917 16 1 0.000160118 0.000035090 0.000541137 17 6 0.009439961 0.002888685 0.007936070 18 1 -0.000205664 0.001222570 0.000293514 19 6 -0.008659166 0.003152942 -0.006228893 20 1 -0.001032410 -0.000115915 -0.000464146 21 8 0.001195994 0.000199704 0.000693374 22 8 0.000175729 0.000369519 0.000313959 23 1 0.000308919 -0.000910389 -0.003177678 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975720 RMS 0.003410298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt125 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24967 NET REACTION COORDINATE UP TO THIS POINT = 6.19715 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652827 -0.671256 1.466625 2 6 0 0.651154 0.670010 1.464224 3 1 0 0.612813 -1.306530 2.340455 4 1 0 0.609475 1.306122 2.332648 5 6 0 2.079769 -0.773633 -0.545946 6 1 0 2.185548 -1.166987 -1.568232 7 1 0 2.944889 -1.155051 0.018543 8 6 0 2.077669 0.772194 -0.545163 9 1 0 2.929672 1.158079 0.039474 10 1 0 2.199496 1.163533 -1.566530 11 6 0 -2.287638 0.001212 0.341705 12 6 0 -0.386881 -0.780151 -0.800179 13 6 0 -0.396226 0.778755 -0.806838 14 1 0 -2.104516 -0.002515 1.422005 15 1 0 -0.384156 1.236159 -1.803858 16 1 0 -3.346366 0.003939 0.030622 17 6 0 0.764841 1.302220 0.093055 18 1 0 0.737621 2.402909 0.127484 19 6 0 0.764042 -1.302731 0.091919 20 1 0 0.764374 -2.409850 0.145417 21 8 0 -1.683009 1.152996 -0.273911 22 8 0 -1.683712 -1.150675 -0.276575 23 1 0 -0.386051 -1.226406 -1.823471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341269 0.000000 3 H 1.081089 2.162397 0.000000 4 H 2.159143 1.077282 2.612666 0.000000 5 C 2.469228 2.857592 3.281349 3.843625 0.000000 6 H 3.435890 3.863252 4.215543 4.880281 1.100447 7 H 2.754006 3.268342 3.294359 4.106898 1.101163 8 C 2.856749 2.466379 3.846257 3.274518 1.545829 9 H 3.250731 2.731258 4.091045 3.265559 2.190107 10 H 3.867643 3.438953 4.887055 4.213323 2.192838 11 C 3.219315 3.216184 3.757366 3.749655 4.523555 12 C 2.496247 2.882360 3.337670 3.893567 2.479725 13 C 2.893384 2.503308 3.907944 3.338551 2.934028 14 H 2.837630 2.836862 3.150854 3.147626 4.687824 15 H 3.925509 3.474586 4.963320 4.254748 3.419434 16 H 4.302503 4.298724 4.767363 4.758538 5.511804 17 C 2.407041 1.514173 3.446665 2.244979 2.539000 18 H 3.354247 2.190271 4.321198 2.466193 3.513586 19 C 1.516887 2.405758 2.253619 3.442509 1.554977 20 H 2.186492 3.352255 2.461398 4.314676 2.210306 21 O 3.437075 2.950035 4.260866 3.474634 4.236083 22 O 2.954319 3.434657 3.485278 4.254715 3.791900 23 H 3.494594 3.934606 4.282806 4.967705 2.813777 6 7 8 9 10 6 H 0.000000 7 H 1.759146 0.000000 8 C 2.195161 2.187260 0.000000 9 H 2.923076 2.313275 1.103004 0.000000 10 H 2.330562 2.905838 1.100535 1.764210 0.000000 11 C 5.002193 5.368492 4.520713 5.352570 5.012656 12 C 2.712368 3.451310 2.923835 3.932083 3.324838 13 C 3.321324 3.947645 2.487704 3.452786 2.731842 14 H 5.357440 5.366054 4.686213 5.348030 5.368010 15 H 3.526189 4.485707 2.803597 3.792813 2.595546 16 H 5.876178 6.397131 5.508348 6.381283 5.886606 17 C 3.297767 3.285778 1.552986 2.170286 2.198111 18 H 4.209050 4.188433 2.215268 2.522386 2.557893 19 C 2.189796 2.187073 2.537085 3.278459 3.300521 20 H 2.549713 2.518981 3.510990 4.174909 4.214191 21 O 4.692901 5.179773 3.789628 4.623317 4.092043 22 O 4.079193 4.638001 4.232912 5.168515 4.700940 23 H 2.584918 3.807002 3.420291 4.488915 3.530281 11 12 13 14 15 11 C 0.000000 12 C 2.351021 0.000000 13 C 2.345456 1.558948 0.000000 14 H 1.095717 2.914290 2.914855 0.000000 15 H 3.122784 2.252307 1.097002 3.860070 0.000000 16 H 1.103488 3.172314 3.163069 1.864988 3.695723 17 C 3.327473 2.541771 1.559455 3.420768 2.218747 18 H 3.868621 3.500990 2.190078 3.942028 2.519875 19 C 3.327973 1.547111 2.546874 3.418817 3.370206 20 H 3.894422 2.208044 3.524342 3.956700 4.290941 21 O 1.439155 2.386202 1.442178 2.094995 2.008649 22 O 1.440083 1.446796 2.379390 2.092969 3.117437 23 H 3.132262 1.116366 2.248181 3.870936 2.462644 16 17 18 19 20 16 H 0.000000 17 C 4.311781 0.000000 18 H 4.737445 1.101563 0.000000 19 C 4.313536 2.604951 3.705904 0.000000 20 H 4.768410 3.712440 4.812867 1.108412 0.000000 21 O 2.044463 2.479698 2.753697 3.486041 4.342740 22 O 2.047418 3.485503 4.319036 2.480001 2.785089 23 H 3.703359 3.375141 4.270924 2.235455 2.569151 21 22 23 21 O 0.000000 22 O 2.303673 0.000000 23 H 3.121665 2.020531 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0277530 1.1672818 1.0602483 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9202431926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000280 0.000117 -0.000417 Rot= 1.000000 -0.000070 0.000049 -0.000014 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) = -0.113584609118 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001187308 -0.000563254 -0.000062617 2 6 0.001554962 0.000085231 0.000037236 3 1 -0.001075454 0.000464029 -0.001784144 4 1 -0.001170816 0.000620744 0.000198531 5 6 -0.001377580 0.000894416 -0.000650185 6 1 0.000468735 -0.000121091 -0.001472956 7 1 0.000860051 -0.000608775 0.001147498 8 6 0.000126068 0.000237157 0.000749324 9 1 0.001690727 -0.000093149 -0.000119964 10 1 -0.000133743 0.000531497 -0.000832792 11 6 -0.004248604 -0.000771497 -0.004225433 12 6 -0.004880292 -0.000699164 -0.005453837 13 6 0.003638155 -0.001159502 0.006199171 14 1 0.001626457 0.000239416 0.000168578 15 1 0.000644339 0.001099525 -0.004001024 16 1 0.000851071 -0.000236484 0.001746848 17 6 -0.003978904 -0.002737332 -0.002309559 18 1 0.000723712 0.002648023 0.001046569 19 6 0.001806308 -0.000950490 0.002931042 20 1 -0.001479471 0.000499660 -0.000665275 21 8 0.000115416 -0.000007041 0.001448670 22 8 0.001710987 -0.000061845 0.001109296 23 1 0.001340569 0.000689926 0.004795023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199171 RMS 0.001997070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt126 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23602 NET REACTION COORDINATE UP TO THIS POINT = 6.43318 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650379 -0.671801 1.465333 2 6 0 0.652867 0.670120 1.467740 3 1 0 0.569072 -1.311146 2.324543 4 1 0 0.584684 1.306869 2.334948 5 6 0 2.078377 -0.771893 -0.547781 6 1 0 2.194401 -1.163468 -1.571788 7 1 0 2.940630 -1.154903 0.026933 8 6 0 2.078350 0.774138 -0.546282 9 1 0 2.941647 1.155805 0.026178 10 1 0 2.193134 1.167002 -1.569853 11 6 0 -2.287063 0.000729 0.340899 12 6 0 -0.388166 -0.780882 -0.798039 13 6 0 -0.394503 0.778147 -0.807629 14 1 0 -2.056805 0.000869 1.416732 15 1 0 -0.391047 1.223688 -1.829462 16 1 0 -3.352711 -0.000641 0.077551 17 6 0 0.767154 1.303388 0.095836 18 1 0 0.752520 2.407970 0.141099 19 6 0 0.763721 -1.301727 0.090797 20 1 0 0.755600 -2.408564 0.139784 21 8 0 -1.683139 1.152725 -0.276129 22 8 0 -1.685083 -1.151576 -0.277290 23 1 0 -0.363045 -1.244307 -1.793103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341925 0.000000 3 H 1.074065 2.160219 0.000000 4 H 2.162332 1.078030 2.618082 0.000000 5 C 2.470188 2.858987 3.289232 3.855191 0.000000 6 H 3.442360 3.870026 4.224323 4.894521 1.102444 7 H 2.747295 3.261977 3.305710 4.115548 1.104750 8 C 2.859447 2.469637 3.855900 3.288818 1.546032 9 H 3.265152 2.748182 4.122796 3.302804 2.188763 10 H 3.869579 3.441843 4.893375 4.225416 2.194793 11 C 3.216398 3.218857 3.716634 3.732179 4.521479 12 C 2.492654 2.884945 3.308776 3.888540 2.479223 13 C 2.891450 2.507181 3.886402 3.333788 2.930065 14 H 2.789927 2.791562 3.072578 3.086457 4.642866 15 H 3.941208 3.502532 4.960138 4.277999 3.423902 16 H 4.289653 4.292691 4.706036 4.723187 5.521104 17 C 2.406352 1.515325 3.441244 2.246537 2.537783 18 H 3.353956 2.188613 4.316585 2.460399 3.513400 19 C 1.516246 2.407580 2.242231 3.445728 1.554615 20 H 2.187348 3.354446 2.451997 4.318841 2.213860 21 O 3.436116 2.954811 4.231620 3.461864 4.234024 22 O 2.953185 3.439435 3.446188 4.244947 3.792224 23 H 3.460086 3.915380 4.222359 4.944440 2.781104 6 7 8 9 10 6 H 0.000000 7 H 1.764324 0.000000 8 C 2.195324 2.189360 0.000000 9 H 2.913915 2.310708 1.103930 0.000000 10 H 2.330472 2.915427 1.102368 1.762870 0.000000 11 C 5.009715 5.363100 4.521293 5.364016 5.008327 12 C 2.722997 3.449834 2.926631 3.939257 3.324615 13 C 3.325092 3.944146 2.486629 3.459445 2.725447 14 H 5.325381 5.314293 4.642292 5.315265 5.323677 15 H 3.528378 4.494883 2.818966 3.815083 2.597808 16 H 5.902791 6.398517 5.521402 6.399918 5.902011 17 C 3.302027 3.282063 1.552951 2.180609 2.196939 18 H 4.215231 4.182693 2.213532 2.524559 2.557875 19 C 2.197760 2.182789 2.538372 3.284357 3.300849 20 H 2.559275 2.521658 3.514248 4.182874 4.215926 21 O 4.698808 5.176508 3.790134 4.634657 4.086493 22 O 4.089776 4.635708 4.236055 5.179067 4.699691 23 H 2.568276 3.772902 3.404275 4.471164 3.521123 11 12 13 14 15 11 C 0.000000 12 C 2.348171 0.000000 13 C 2.346333 1.559071 0.000000 14 H 1.100198 2.881094 2.883607 0.000000 15 H 3.130651 2.254361 1.114747 3.848092 0.000000 16 H 1.097706 3.188097 3.184501 1.863540 3.729227 17 C 3.329447 2.545183 1.562554 3.378767 2.248234 18 H 3.882499 3.514530 2.207277 3.913270 2.567758 19 C 3.326594 1.545365 2.544509 3.377903 3.376182 20 H 3.886250 2.199332 3.517876 3.917344 4.287888 21 O 1.439633 2.384991 1.443393 2.081388 2.021727 22 O 1.439564 1.445886 2.381320 2.082311 3.118596 23 H 3.131442 1.097974 2.249993 3.836969 2.468421 16 17 18 19 20 16 H 0.000000 17 C 4.321355 0.000000 18 H 4.760081 1.105606 0.000000 19 C 4.317177 2.605122 3.710055 0.000000 20 H 4.762371 3.712229 4.816535 1.107950 0.000000 21 O 2.059809 2.482940 2.771670 3.485125 4.336267 22 O 2.057071 3.489919 4.334435 2.480862 2.776852 23 H 3.739539 3.366925 4.280742 2.195900 2.518514 21 22 23 21 O 0.000000 22 O 2.304301 0.000000 23 H 3.128837 2.013473 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265868 1.1675641 1.0604185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9418407349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000061 -0.000274 0.000340 Rot= 1.000000 0.000107 -0.000055 0.000012 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) = -0.113782969370 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518832 0.001572909 -0.001923190 2 6 -0.000415630 -0.000608950 -0.001250777 3 1 0.000237238 -0.001125617 0.001739668 4 1 -0.000133012 0.000114768 -0.000111843 5 6 0.000344029 -0.000077931 -0.000002451 6 1 -0.000109457 -0.000044985 -0.000122249 7 1 -0.000008736 0.000030680 -0.000061827 8 6 0.000336346 -0.000071444 -0.000281544 9 1 0.000429806 0.000085630 0.000177555 10 1 -0.000213840 0.000103112 -0.000220840 11 6 0.001385395 -0.000394991 0.001661699 12 6 -0.003146747 0.001877233 0.000578507 13 6 0.002729520 0.001730014 0.000395743 14 1 -0.000551511 0.000033349 0.000023738 15 1 0.001477150 -0.000945731 0.004903931 16 1 0.000350586 0.000142035 -0.000558564 17 6 -0.003107872 -0.001428306 -0.003252779 18 1 -0.000507011 0.000405070 -0.000044509 19 6 0.003085347 -0.000533531 0.004265983 20 1 -0.000521699 0.000138496 -0.000199226 21 8 -0.000372129 0.000111021 -0.000859731 22 8 -0.000004986 -0.000149798 -0.000213641 23 1 -0.000763957 -0.000963033 -0.004643654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903931 RMS 0.001453528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt127 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.20831 NET REACTION COORDINATE UP TO THIS POINT = 6.64148 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646566 -0.670956 1.465505 2 6 0 0.648055 0.670058 1.464849 3 1 0 0.546512 -1.316013 2.325695 4 1 0 0.553169 1.308461 2.327220 5 6 0 2.079565 -0.772240 -0.546787 6 1 0 2.196636 -1.163805 -1.570727 7 1 0 2.941374 -1.152680 0.029652 8 6 0 2.078962 0.774492 -0.548396 9 1 0 2.948845 1.155934 0.015384 10 1 0 2.185849 1.166841 -1.574092 11 6 0 -2.280378 0.000169 0.347033 12 6 0 -0.392830 -0.779636 -0.803706 13 6 0 -0.388868 0.779315 -0.801096 14 1 0 -2.019998 0.001979 1.417849 15 1 0 -0.348699 1.237327 -1.787928 16 1 0 -3.351445 -0.000865 0.113188 17 6 0 0.762356 1.301444 0.090636 18 1 0 0.753682 2.408884 0.145604 19 6 0 0.770022 -1.303202 0.097194 20 1 0 0.743103 -2.407649 0.135302 21 8 0 -1.684095 1.152389 -0.279142 22 8 0 -1.685645 -1.152187 -0.278973 23 1 0 -0.384654 -1.235015 -1.830945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341015 0.000000 3 H 1.079832 2.166991 0.000000 4 H 2.160872 1.077147 2.624484 0.000000 5 C 2.472462 2.859393 3.301075 3.862528 0.000000 6 H 3.444463 3.869868 4.234168 4.899701 1.102488 7 H 2.749523 3.262128 3.321724 4.127900 1.104414 8 C 2.863019 2.472156 3.870273 3.298839 1.546733 9 H 3.277327 2.762365 4.149611 3.332734 2.188502 10 H 3.871181 3.441913 4.905133 4.231541 2.196972 11 C 3.204432 3.205305 3.693067 3.696181 4.517149 12 C 2.498295 2.886416 3.311075 3.880434 2.485719 13 C 2.883209 2.494324 3.878422 3.309652 2.926630 14 H 2.750577 2.750826 3.024609 3.025729 4.611467 15 H 3.900887 3.449039 4.923702 4.213415 3.387515 16 H 4.273391 4.274707 4.671067 4.675712 5.525075 17 C 2.407080 1.516632 3.448646 2.246357 2.538014 18 H 3.352465 2.185195 4.320946 2.451649 3.515241 19 C 1.512367 2.403979 2.239718 3.441051 1.552912 20 H 2.189718 3.353955 2.455226 4.318571 2.219446 21 O 3.435165 2.951790 4.225375 3.438434 4.235678 22 O 2.951947 3.436225 3.434189 4.226028 3.793796 23 H 3.499738 3.944370 4.260433 4.963781 2.817019 6 7 8 9 10 6 H 0.000000 7 H 1.765211 0.000000 8 C 2.194539 2.189037 0.000000 9 H 2.909081 2.308671 1.104556 0.000000 10 H 2.330673 2.919416 1.103365 1.763155 0.000000 11 C 5.007623 5.356909 4.517213 5.365683 4.999902 12 C 2.727864 3.456958 2.930913 3.947675 3.321423 13 C 3.324587 3.938688 2.480739 3.456706 2.716039 14 H 5.298173 5.279728 4.611330 5.290361 5.291291 15 H 3.505901 4.454246 2.764813 3.759302 2.544529 16 H 5.913477 6.397907 5.525232 6.406357 5.905258 17 C 3.300718 3.282463 1.555472 2.192618 2.194486 18 H 4.218058 4.181409 2.215681 2.530925 2.559517 19 C 2.199232 2.177610 2.539079 3.286536 3.301345 20 H 2.563288 2.533477 3.518236 4.192709 4.216696 21 O 4.700321 5.177225 3.791556 4.642294 4.080878 22 O 4.091561 4.637300 4.237563 5.185804 4.695070 23 H 2.595350 3.811963 3.428185 4.498643 3.527375 11 12 13 14 15 11 C 0.000000 12 C 2.344170 0.000000 13 C 2.345863 1.558958 0.000000 14 H 1.102020 2.862500 2.861565 0.000000 15 H 3.133688 2.244722 1.088681 3.820514 0.000000 16 H 1.096298 3.193835 3.197101 1.864108 3.763489 17 C 3.319229 2.542675 1.546972 3.345384 2.183473 18 H 3.879175 3.518854 2.203896 3.886527 2.515220 19 C 3.326580 1.561399 2.546926 3.351393 3.355519 20 H 3.870898 2.196021 3.509265 3.884065 4.263414 21 O 1.440576 2.382279 1.445418 2.077511 2.016664 22 O 1.439970 1.444130 2.384311 2.079205 3.126363 23 H 3.140547 1.123680 2.262329 3.841766 2.472978 16 17 18 19 20 16 H 0.000000 17 C 4.315075 0.000000 18 H 4.760252 1.108837 0.000000 19 C 4.322364 2.604666 3.712438 0.000000 20 H 4.749570 3.709412 4.816556 1.105432 0.000000 21 O 2.064939 2.478724 2.775237 3.492026 4.328617 22 O 2.062577 3.485631 4.337257 2.488896 2.765253 23 H 3.755613 3.382563 4.298902 2.248476 2.552065 21 22 23 21 O 0.000000 22 O 2.304576 0.000000 23 H 3.129911 2.026834 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265252 1.1690955 1.0616278 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0384221258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000042 0.000290 0.000267 Rot= 1.000000 -0.000222 -0.000053 0.000094 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113436446519 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008336 -0.001150913 0.000604763 2 6 -0.001521285 -0.000006194 -0.000742847 3 1 0.000991843 0.001036965 -0.000056227 4 1 0.000750130 0.000396937 0.000404043 5 6 0.000455229 -0.000078563 0.000431184 6 1 -0.000320625 -0.000227687 0.000057542 7 1 0.000482820 -0.000026230 -0.000157579 8 6 -0.000473715 -0.000195242 -0.000854422 9 1 -0.000841764 0.000268811 0.000434528 10 1 0.000165346 -0.000255247 0.000052444 11 6 0.003033645 0.000194130 0.003318805 12 6 0.001594720 -0.003128643 -0.004794406 13 6 -0.001399548 -0.003338636 0.004922730 14 1 -0.001521348 -0.000134311 -0.000077858 15 1 -0.001910811 0.002706944 -0.008771831 16 1 0.000500394 0.000166592 -0.001315653 17 6 0.005059439 0.000830532 0.005850654 18 1 -0.000637111 -0.000642857 -0.000664967 19 6 -0.004452528 0.001152065 -0.005256038 20 1 0.000824219 -0.000650769 0.000519440 21 8 -0.000987514 -0.000234145 -0.001153730 22 8 0.000202153 0.000350945 -0.001119067 23 1 0.001014648 0.002965516 0.008368492 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771831 RMS 0.002383939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt128 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23544 NET REACTION COORDINATE UP TO THIS POINT = 6.87692 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641804 -0.670423 1.463362 2 6 0 0.639566 0.670399 1.460949 3 1 0 0.563767 -1.312828 2.333050 4 1 0 0.550292 1.311090 2.321435 5 6 0 2.078690 -0.774193 -0.544961 6 1 0 2.194964 -1.168633 -1.567635 7 1 0 2.940211 -1.154763 0.031393 8 6 0 2.079421 0.772432 -0.546907 9 1 0 2.944722 1.154605 0.024232 10 1 0 2.190903 1.163879 -1.571927 11 6 0 -2.271413 -0.001296 0.355384 12 6 0 -0.390446 -0.777356 -0.807031 13 6 0 -0.391034 0.781276 -0.804953 14 1 0 -2.027524 -0.002328 1.426798 15 1 0 -0.373902 1.236963 -1.813431 16 1 0 -3.339678 -0.001898 0.105918 17 6 0 0.765888 1.302013 0.092869 18 1 0 0.742870 2.405681 0.133681 19 6 0 0.762035 -1.301981 0.092788 20 1 0 0.747149 -2.410017 0.140710 21 8 0 -1.683008 1.151775 -0.276775 22 8 0 -1.680153 -1.151575 -0.278879 23 1 0 -0.367378 -1.235247 -1.812643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340826 0.000000 3 H 1.084034 2.167832 0.000000 4 H 2.161264 1.076519 2.623979 0.000000 5 C 2.471593 2.860349 3.296675 3.860135 0.000000 6 H 3.442015 3.869576 4.230477 4.896820 1.102254 7 H 2.750963 3.266162 3.312114 4.127522 1.104190 8 C 2.861774 2.472868 3.865186 3.294810 1.546626 9 H 3.271889 2.759049 4.133741 3.321886 2.189579 10 H 3.870059 3.442166 4.902091 4.227475 2.196218 11 C 3.187818 3.185474 3.697231 3.680996 4.509034 12 C 2.496330 2.881086 3.325261 3.877357 2.483008 13 C 2.884344 2.491735 3.891526 3.307734 2.930293 14 H 2.751909 2.750836 3.041956 3.028296 4.620022 15 H 3.925195 3.474144 4.957213 4.237540 3.415988 16 H 4.259318 4.257051 4.681404 4.665225 5.511697 17 C 2.405027 1.512130 3.449153 2.238990 2.537894 18 H 3.352713 2.187125 4.323958 2.453871 3.515191 19 C 1.513868 2.403569 2.249044 3.440908 1.555270 20 H 2.187851 3.353143 2.458415 4.317517 2.217897 21 O 3.428299 2.940367 4.234790 3.429826 4.234578 22 O 2.942516 3.424572 3.447224 4.219152 3.787099 23 H 3.474146 3.919417 4.249684 4.941311 2.793356 6 7 8 9 10 6 H 0.000000 7 H 1.764221 0.000000 8 C 2.196126 2.188485 0.000000 9 H 2.914381 2.309383 1.104990 0.000000 10 H 2.332519 2.916881 1.102872 1.765235 0.000000 11 C 5.000920 5.347568 4.510270 5.352928 4.998442 12 C 2.723227 3.455238 2.927414 3.942946 3.319160 13 C 3.327344 3.942704 2.483911 3.457484 2.720484 14 H 5.306251 5.287122 4.621986 5.294234 5.305423 15 H 3.527943 4.484091 2.799761 3.794345 2.577186 16 H 5.898671 6.385270 5.512930 6.390451 5.895891 17 C 3.302063 3.281342 1.554070 2.184893 2.195744 18 H 4.216488 4.185155 2.217446 2.534822 2.558900 19 C 2.197288 2.184009 2.539272 3.286889 3.300516 20 H 2.560400 2.529256 3.517917 4.189204 4.217853 21 O 4.699923 5.175832 3.791140 4.637510 4.084697 22 O 4.083836 4.630772 4.231789 5.176854 4.692374 23 H 2.574892 3.787756 3.408766 4.478339 3.515474 11 12 13 14 15 11 C 0.000000 12 C 2.343398 0.000000 13 C 2.344062 1.558633 0.000000 14 H 1.098822 2.875880 2.876255 0.000000 15 H 3.136494 2.251798 1.106784 3.843096 0.000000 16 H 1.097007 3.183203 3.183952 1.861846 3.743596 17 C 3.315528 2.543758 1.554259 3.359140 2.222010 18 H 3.863754 3.507288 2.192137 3.891753 2.530677 19 C 3.310973 1.553422 2.544694 3.354150 3.371981 20 H 3.867782 2.204069 3.517682 3.892274 4.286710 21 O 1.440631 2.381897 1.444104 2.086337 2.020477 22 O 1.440493 1.443027 2.382120 2.085850 3.125101 23 H 3.138204 1.105193 2.254410 3.843195 2.472219 16 17 18 19 20 16 H 0.000000 17 C 4.307671 0.000000 18 H 4.739663 1.104662 0.000000 19 C 4.302841 2.603997 3.707937 0.000000 20 H 4.743670 3.712385 4.815705 1.109172 0.000000 21 O 2.054744 2.481189 2.761456 3.483637 4.332011 22 O 2.055201 3.484453 4.323808 2.474882 2.766139 23 H 3.746544 3.369415 4.275182 2.216009 2.537290 21 22 23 21 O 0.000000 22 O 2.303353 0.000000 23 H 3.128521 2.020596 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0273168 1.1724652 1.0645300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2100087161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000023 -0.000205 0.000059 Rot= 1.000000 0.000211 0.000015 -0.000088 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113978750035 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265775 -0.002157048 0.001995309 2 6 0.000171174 0.000063479 0.001073580 3 1 0.000202875 0.001892172 -0.002354323 4 1 0.000349150 0.000375454 0.001082077 5 6 -0.000269887 0.000067962 0.000327950 6 1 -0.000063808 -0.000009993 -0.000171285 7 1 0.000080820 -0.000160423 0.000074721 8 6 0.000079345 0.000024909 0.000070126 9 1 -0.000334861 0.000000797 -0.000068412 10 1 0.000031244 -0.000067719 0.000040544 11 6 0.000046914 0.000114169 -0.000139980 12 6 0.000881710 -0.000811057 0.000690274 13 6 0.000211989 -0.000334569 -0.000867659 14 1 -0.000123978 0.000010199 0.000175511 15 1 -0.000045657 -0.000100440 0.000487625 16 1 -0.000348715 -0.000025766 -0.000317505 17 6 -0.000959346 -0.000551290 -0.001904422 18 1 0.000669747 0.001341819 0.000489978 19 6 0.001513786 -0.000842805 0.000005507 20 1 -0.000267503 0.001041971 -0.000305284 21 8 -0.000046422 -0.000381307 0.000082134 22 8 -0.001093827 0.000281624 -0.000045302 23 1 -0.000418975 0.000227863 -0.000421165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354323 RMS 0.000739036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt129 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17889 NET REACTION COORDINATE UP TO THIS POINT = 7.05582 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646738 -0.670011 1.463749 2 6 0 0.648598 0.671990 1.463281 3 1 0 0.579411 -1.300314 2.325584 4 1 0 0.598058 1.313401 2.334196 5 6 0 2.078845 -0.774527 -0.545793 6 1 0 2.189494 -1.167366 -1.569706 7 1 0 2.941152 -1.160376 0.026121 8 6 0 2.079091 0.771902 -0.543831 9 1 0 2.934575 1.152218 0.044176 10 1 0 2.205322 1.164886 -1.566271 11 6 0 -2.282092 -0.000960 0.346271 12 6 0 -0.389246 -0.779139 -0.803849 13 6 0 -0.393864 0.779484 -0.807641 14 1 0 -2.076634 -0.006807 1.425535 15 1 0 -0.393784 1.232682 -1.817175 16 1 0 -3.342297 -0.000224 0.056229 17 6 0 0.759982 1.302601 0.087808 18 1 0 0.752695 2.413809 0.138142 19 6 0 0.766069 -1.302734 0.094162 20 1 0 0.741762 -2.404256 0.134647 21 8 0 -1.680340 1.151877 -0.269663 22 8 0 -1.682307 -1.151096 -0.278497 23 1 0 -0.366865 -1.233440 -1.811409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342002 0.000000 3 H 1.069848 2.153679 0.000000 4 H 2.166558 1.082800 2.613795 0.000000 5 C 2.469840 2.859090 3.281701 3.853117 0.000000 6 H 3.439376 3.867377 4.217029 4.891556 1.102254 7 H 2.751648 3.267843 3.299232 4.115443 1.104327 8 C 2.856768 2.466737 3.844042 3.281725 1.546430 9 H 3.251139 2.733162 4.094696 3.275589 2.189220 10 H 3.870019 3.441587 4.885420 4.221255 2.195153 11 C 3.205375 3.207727 3.714054 3.738269 4.517959 12 C 2.495430 2.884922 3.317118 3.898823 2.481550 13 C 2.888442 2.501073 3.884575 3.337681 2.932201 14 H 2.803221 2.808750 3.088336 3.118107 4.662996 15 H 3.932860 3.487453 4.952336 4.268974 3.429168 16 H 4.282770 4.284729 4.713809 4.737208 5.509152 17 C 2.407745 1.517235 3.437355 2.252241 2.540731 18 H 3.358334 2.191064 4.313889 2.461191 3.520217 19 C 1.513389 2.405789 2.239217 3.448209 1.553038 20 H 2.187041 3.352199 2.458710 4.321995 2.215131 21 O 3.426263 2.942335 4.225520 3.463707 4.233055 22 O 2.948103 3.433737 3.452372 4.254406 3.789395 23 H 3.474406 3.922425 4.244364 4.960193 2.791753 6 7 8 9 10 6 H 0.000000 7 H 1.764002 0.000000 8 C 2.196672 2.191276 0.000000 9 H 2.922367 2.312674 1.105552 0.000000 10 H 2.332308 2.912731 1.102612 1.767911 0.000000 11 C 5.002655 5.359946 4.517689 5.351140 5.015366 12 C 2.717933 3.453367 2.926777 3.936633 3.330511 13 C 3.323358 3.947220 2.486998 3.455868 2.734926 14 H 5.340245 5.335471 4.664208 5.325759 5.353402 15 H 3.534798 4.499585 2.819367 3.814325 2.612068 16 H 5.882737 6.389725 5.508874 6.381801 5.896275 17 C 3.300242 3.290527 1.555847 2.180223 2.200898 18 H 4.219709 4.192456 2.218168 2.522110 2.564167 19 C 2.193837 2.180798 2.536765 3.275929 3.304185 20 H 2.555513 2.529097 3.512373 4.179130 4.215911 21 O 4.695170 5.176117 3.788519 4.625574 4.096307 22 O 4.081462 4.633492 4.232781 5.169620 4.704869 23 H 2.568610 3.784816 3.407469 4.475943 3.525366 11 12 13 14 15 11 C 0.000000 12 C 2.347596 0.000000 13 C 2.346489 1.558635 0.000000 14 H 1.098662 2.900678 2.904659 0.000000 15 H 3.125393 2.252615 1.106593 3.857912 0.000000 16 H 1.099163 3.172846 3.169775 1.864657 3.704515 17 C 3.319682 2.539571 1.551399 3.398595 2.228234 18 H 3.883859 3.519417 2.209099 3.939780 2.555922 19 C 3.324073 1.554133 2.548396 3.396018 3.380355 20 H 3.868373 2.191109 3.509096 3.918866 4.280934 21 O 1.438927 2.383506 1.443302 2.091242 2.014088 22 O 1.439753 1.444421 2.380592 2.090123 3.116122 23 H 3.137305 1.105471 2.249476 3.860796 2.466275 16 17 18 19 20 16 H 0.000000 17 C 4.304305 0.000000 18 H 4.754285 1.112371 0.000000 19 C 4.310062 2.605351 3.716827 0.000000 20 H 4.739731 3.707198 4.818079 1.102534 0.000000 21 O 2.048326 2.470967 2.771000 3.484595 4.321589 22 O 2.047465 3.481319 4.337207 2.481212 2.759929 23 H 3.723182 3.362784 4.284458 2.218004 2.527251 21 22 23 21 O 0.000000 22 O 2.302990 0.000000 23 H 3.129207 2.021630 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0280111 1.1698524 1.0620955 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0509105764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000041 0.000211 -0.000379 Rot= 1.000000 -0.000089 0.000124 0.000055 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) = -0.113855437239 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800254 0.003511116 -0.001935333 2 6 0.000424978 0.001319073 -0.000097130 3 1 -0.000412315 -0.002863950 0.003340608 4 1 -0.000764561 -0.001367494 -0.002231093 5 6 0.000254095 0.000022161 0.000012107 6 1 0.000162828 0.000110835 -0.000351131 7 1 0.000273188 0.000201998 -0.000018775 8 6 0.000029368 0.000227896 0.000340286 9 1 0.000016341 -0.000108465 -0.000652729 10 1 -0.000261811 0.000104072 0.000266524 11 6 -0.001662055 -0.000498829 -0.001431080 12 6 -0.000586080 0.000437353 -0.000104049 13 6 0.000514170 0.000343090 0.001004076 14 1 0.000707081 0.000174293 -0.000523144 15 1 0.001188752 -0.000045667 0.000449784 16 1 -0.000446735 0.000052025 0.000830751 17 6 0.002205909 0.001831377 0.001379203 18 1 -0.000780058 -0.002678627 -0.000604634 19 6 -0.002007737 0.001978210 -0.000917670 20 1 0.000477097 -0.002359119 0.000595244 21 8 -0.000691757 0.000427632 0.000635626 22 8 0.000936252 -0.000553597 0.000181969 23 1 -0.000377206 -0.000265382 -0.000169410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511116 RMS 0.001159369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt130 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23656 NET REACTION COORDINATE UP TO THIS POINT = 7.29238 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652853 -0.667509 1.466918 2 6 0 0.652177 0.674036 1.465066 3 1 0 0.598105 -1.307004 2.339344 4 1 0 0.580853 1.308610 2.325051 5 6 0 2.076826 -0.773432 -0.549906 6 1 0 2.186107 -1.162059 -1.577205 7 1 0 2.941086 -1.160438 0.020488 8 6 0 2.080972 0.773210 -0.547295 9 1 0 2.943339 1.152144 0.024034 10 1 0 2.193432 1.167536 -1.569555 11 6 0 -2.293940 -0.002478 0.334820 12 6 0 -0.393499 -0.780988 -0.802780 13 6 0 -0.387680 0.777696 -0.796423 14 1 0 -2.095346 -0.005568 1.415019 15 1 0 -0.372907 1.227767 -1.806989 16 1 0 -3.353085 0.000025 0.038371 17 6 0 0.769944 1.305190 0.093107 18 1 0 0.754259 2.410649 0.138144 19 6 0 0.763358 -1.300960 0.093191 20 1 0 0.744784 -2.407164 0.140661 21 8 0 -1.682385 1.151572 -0.270740 22 8 0 -1.684293 -1.154441 -0.276608 23 1 0 -0.375792 -1.235689 -1.810437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 H 1.083087 2.166057 0.000000 4 H 2.155603 1.071142 2.615710 0.000000 5 C 2.471133 2.860927 3.289237 3.852040 0.000000 6 H 3.444145 3.870349 4.228725 4.889647 1.103774 7 H 2.751573 3.269741 3.299718 4.120427 1.105472 8 C 2.858715 2.469997 3.854720 3.284414 1.546650 9 H 3.261806 2.748560 4.111957 3.301590 2.188172 10 H 3.867938 3.439177 4.893660 4.217614 2.195595 11 C 3.226066 3.227186 3.752842 3.734221 4.525561 12 C 2.501852 2.890270 3.336602 3.885757 2.483245 13 C 2.879938 2.491261 3.892400 3.311121 2.922423 14 H 2.827270 2.830768 3.130940 3.117252 4.675207 15 H 3.919532 3.473293 4.955805 4.241456 3.403858 16 H 4.305100 4.304866 4.755492 4.734677 5.516180 17 C 2.406784 1.514759 3.449444 2.239941 2.538125 18 H 3.354248 2.187914 4.323263 2.455019 3.515817 19 C 1.516772 2.407283 2.252232 3.438657 1.554689 20 H 2.189477 3.355059 2.462940 4.313400 2.218175 21 O 3.432470 2.948092 4.249443 3.447468 4.232640 22 O 2.956220 3.440327 3.475028 4.238648 3.790234 23 H 3.481665 3.928446 4.263125 4.948827 2.796060 6 7 8 9 10 6 H 0.000000 7 H 1.767093 0.000000 8 C 2.194775 2.191157 0.000000 9 H 2.914259 2.312586 1.101673 0.000000 10 H 2.329619 2.916623 1.101434 1.761285 0.000000 11 C 5.007123 5.370771 4.529864 5.372041 5.013191 12 C 2.720168 3.455606 2.933225 3.943996 3.328197 13 C 3.316119 3.937562 2.481194 3.450949 2.722471 14 H 5.349926 5.352017 4.679615 5.353828 5.355135 15 H 3.508934 4.475014 2.795527 3.788912 2.578003 16 H 5.885845 6.400280 5.519945 6.400979 5.891719 17 C 3.298906 3.286101 1.553033 2.179872 2.193106 18 H 4.213888 4.189119 2.216122 2.527632 2.555931 19 C 2.198575 2.183468 2.539392 3.282502 3.302016 20 H 2.564910 2.528342 3.517594 4.185203 4.219230 21 O 4.693077 5.177518 3.792426 4.635106 4.087680 22 O 4.083088 4.634915 4.238671 5.179353 4.701068 23 H 2.573546 3.789410 3.415683 4.481479 3.526248 11 12 13 14 15 11 C 0.000000 12 C 2.347741 0.000000 13 C 2.349938 1.558707 0.000000 14 H 1.098307 2.901067 2.901741 0.000000 15 H 3.129092 2.245875 1.106357 3.856066 0.000000 16 H 1.099853 3.174377 3.177307 1.864698 3.714049 17 C 3.340031 2.551147 1.552291 3.416931 2.218664 18 H 3.892735 3.519834 2.200904 3.948261 2.540326 19 C 3.330392 1.552886 2.537146 3.405504 3.360989 20 H 3.879956 2.197776 3.507696 3.931665 4.272622 21 O 1.439631 2.383082 1.446509 2.085976 2.020049 22 O 1.439629 1.443078 2.384233 2.085779 3.120371 23 H 3.130851 1.105640 2.254348 3.856634 2.463461 16 17 18 19 20 16 H 0.000000 17 C 4.325022 0.000000 18 H 4.763542 1.106487 0.000000 19 C 4.317484 2.606158 3.711892 0.000000 20 H 4.753688 3.712744 4.817823 1.107378 0.000000 21 O 2.052523 2.483928 2.773030 3.482674 4.327240 22 O 2.053502 3.494246 4.339174 2.479761 2.764750 23 H 3.716094 3.375242 4.285996 2.219396 2.536696 21 22 23 21 O 0.000000 22 O 2.306022 0.000000 23 H 3.126799 2.017773 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0276391 1.1666391 1.0589836 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8815842075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000207 -0.000179 -0.000494 Rot= 1.000000 0.000032 0.000007 -0.000017 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) = -0.113941135963 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572081 -0.001608725 0.000116364 2 6 0.000470611 -0.002371194 -0.001968678 3 1 -0.000597232 0.001381769 -0.002336195 4 1 -0.000221644 0.002290115 0.002889877 5 6 0.000219594 -0.000400288 -0.000238749 6 1 -0.000090284 -0.000016838 0.000573605 7 1 -0.000354919 0.000247771 -0.000354611 8 6 -0.000504260 -0.000652433 -0.000387139 9 1 0.001223222 0.000419443 0.000743795 10 1 0.000161534 0.000084336 -0.000804906 11 6 -0.000461878 0.000323469 -0.000669545 12 6 0.001125584 0.000959648 0.001665049 13 6 -0.002357178 0.000384649 -0.001670697 14 1 0.000319277 -0.000033526 0.000113760 15 1 0.000025608 0.000461170 0.000054755 16 1 0.000425950 -0.000067377 0.000445149 17 6 -0.001590189 -0.001232047 0.000797739 18 1 -0.000156762 0.000252326 -0.000123073 19 6 0.000326370 -0.000407310 0.001468268 20 1 0.000196948 0.000115831 0.000104899 21 8 0.001449332 -0.000113946 -0.000227286 22 8 -0.000257818 -0.000204116 0.000004320 23 1 0.000076050 0.000187277 -0.000196700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889877 RMS 0.000957344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt131 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21087 NET REACTION COORDINATE UP TO THIS POINT = 7.50324 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649436 -0.672211 1.468980 2 6 0 0.645659 0.669117 1.468328 3 1 0 0.561458 -1.307688 2.330877 4 1 0 0.557736 1.311068 2.333866 5 6 0 2.076868 -0.773044 -0.554431 6 1 0 2.177235 -1.163525 -1.582244 7 1 0 2.948565 -1.153702 0.006001 8 6 0 2.074605 0.773451 -0.556116 9 1 0 2.948340 1.159446 -0.003429 10 1 0 2.167561 1.163834 -1.583801 11 6 0 -2.293975 0.000446 0.330410 12 6 0 -0.387262 -0.777828 -0.796667 13 6 0 -0.389526 0.780361 -0.800108 14 1 0 -2.103148 0.001178 1.411247 15 1 0 -0.363288 1.231936 -1.806524 16 1 0 -3.350320 0.000664 0.028280 17 6 0 0.767078 1.301062 0.097136 18 1 0 0.747523 2.405953 0.141745 19 6 0 0.770473 -1.305029 0.098153 20 1 0 0.758847 -2.411911 0.148778 21 8 0 -1.677875 1.155591 -0.270881 22 8 0 -1.678935 -1.153108 -0.272073 23 1 0 -0.371144 -1.232879 -1.805529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 H 1.074448 2.158434 0.000000 4 H 2.165601 1.081197 2.618760 0.000000 5 C 2.478290 2.867009 3.302623 3.872150 0.000000 6 H 3.447539 3.874311 4.236040 4.907372 1.104060 7 H 2.767334 3.280921 3.335722 4.148507 1.104011 8 C 2.867413 2.480150 3.867232 3.307857 1.546497 9 H 3.287539 2.776478 4.151258 3.346779 2.190339 10 H 3.872368 3.446218 4.900275 4.238081 2.195296 11 C 3.226837 3.222333 3.723786 3.723415 4.526091 12 C 2.493803 2.879372 3.310945 3.880302 2.476013 13 C 2.887588 2.495954 3.881673 3.316737 2.925154 14 H 2.834344 2.829372 3.107889 3.106017 4.683572 15 H 3.921774 3.472664 4.941957 4.242332 3.397359 16 H 4.304233 4.299816 4.723955 4.722900 5.512944 17 C 2.406158 1.514683 3.440560 2.246527 2.538111 18 H 3.353545 2.187875 4.314864 2.457679 3.515373 19 C 1.514686 2.406285 2.242488 3.447844 1.554202 20 H 2.186655 3.353618 2.453534 4.321530 2.217558 21 O 3.432834 2.942841 4.225103 3.436107 4.230618 22 O 2.946835 3.428300 3.437820 4.226793 3.785530 23 H 3.475390 3.920410 4.240896 4.946622 2.787374 6 7 8 9 10 6 H 0.000000 7 H 1.765665 0.000000 8 C 2.194390 2.189452 0.000000 9 H 2.912637 2.313167 1.103570 0.000000 10 H 2.327379 2.916918 1.103257 1.762728 0.000000 11 C 5.000479 5.377874 4.524153 5.379275 4.992292 12 C 2.709711 3.451565 2.919781 3.938083 3.304051 13 C 3.313410 3.941227 2.476191 3.452500 2.701837 14 H 5.351561 5.369197 4.681938 5.372191 5.344253 15 H 3.498970 4.465970 2.777959 3.771378 2.541544 16 H 5.873925 6.403829 5.510765 6.404444 5.865048 17 C 3.298946 3.285279 1.553943 2.188167 2.192199 18 H 4.213952 4.187382 2.216579 2.533467 2.556733 19 C 2.196073 2.185287 2.539470 3.290450 3.297895 20 H 2.562562 2.529493 3.517758 4.191853 4.215715 21 O 4.686133 5.178170 3.782657 4.633941 4.063399 22 O 4.072678 4.635848 4.228637 5.179938 4.678075 23 H 2.559081 3.782642 3.401188 4.470990 3.498345 11 12 13 14 15 11 C 0.000000 12 C 2.347673 0.000000 13 C 2.348034 1.558194 0.000000 14 H 1.097554 2.902758 2.904086 0.000000 15 H 3.132189 2.249342 1.103396 3.859525 0.000000 16 H 1.098703 3.172744 3.171822 1.862267 3.715494 17 C 3.334076 2.540309 1.553676 3.413910 2.215046 18 H 3.882367 3.507823 2.196024 3.939658 2.531397 19 C 3.339019 1.555312 2.549769 3.418785 3.368887 20 H 3.895148 2.208542 3.522746 3.950677 4.284858 21 O 1.440656 2.383326 1.442470 2.084006 2.022911 22 O 1.439426 1.443764 2.383212 2.084683 3.126324 23 H 3.127396 1.106857 2.250410 3.856214 2.464828 16 17 18 19 20 16 H 0.000000 17 C 4.318419 0.000000 18 H 4.752958 1.105965 0.000000 19 C 4.323269 2.606093 3.711309 0.000000 20 H 4.766581 3.713340 4.817882 1.108100 0.000000 21 O 2.054368 2.476770 2.759750 3.490736 4.340598 22 O 2.053030 3.484572 4.327339 2.481884 2.775695 23 H 3.709445 3.366977 4.276026 2.220923 2.546823 21 22 23 21 O 0.000000 22 O 2.308700 0.000000 23 H 3.125297 2.016970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0242753 1.1687865 1.0612809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9698419831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= -0.000748 0.000171 -0.000660 Rot= 1.000000 0.000046 0.000006 -0.000049 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) = -0.113941470706 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307172 0.001294228 -0.001601044 2 6 0.000296863 0.001075163 0.000172614 3 1 0.000319817 -0.001248693 0.001535139 4 1 0.000409435 -0.001025920 -0.001165336 5 6 0.000323452 -0.000063293 -0.000153267 6 1 0.000089548 -0.000005483 0.000542395 7 1 -0.000056816 -0.000094963 0.000202982 8 6 -0.000074523 -0.000073624 -0.000047422 9 1 -0.000170870 0.000068650 0.000594134 10 1 0.000336754 -0.000084329 -0.000077375 11 6 -0.000105290 0.000195842 -0.000536193 12 6 -0.000357531 -0.001720830 -0.000455910 13 6 0.000895994 -0.001390485 0.001837994 14 1 0.000377585 -0.000026081 0.000579532 15 1 -0.000741146 0.000528316 -0.001108167 16 1 -0.000015004 0.000043880 0.000136081 17 6 0.000023874 -0.000022432 0.000323024 18 1 0.000344300 0.000659049 0.000336025 19 6 -0.000469318 0.000992136 -0.000358629 20 1 -0.000427091 0.000729540 -0.000554284 21 8 -0.000841363 -0.000179338 -0.000453843 22 8 -0.000111566 0.000283689 0.000085082 23 1 0.000260068 0.000064978 0.000166468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837994 RMS 0.000657113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0012517007 Current lowest Hessian eigenvalue = 0.0000387594 Pt132 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.21280 NET REACTION COORDINATE UP TO THIS POINT = 7.71605 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650528 -0.671427 1.465731 2 6 0 0.649138 0.669884 1.465925 3 1 0 0.578996 -1.310757 2.331204 4 1 0 0.576606 1.309011 2.331779 5 6 0 2.079306 -0.772726 -0.548652 6 1 0 2.189299 -1.164303 -1.573509 7 1 0 2.943964 -1.155192 0.021482 8 6 0 2.078310 0.773820 -0.548109 9 1 0 2.942382 1.157413 0.022906 10 1 0 2.188601 1.165927 -1.572705 11 6 0 -2.285641 0.000864 0.342469 12 6 0 -0.390318 -0.780112 -0.799462 13 6 0 -0.390475 0.778771 -0.801322 14 1 0 -2.062749 0.000970 1.418652 15 1 0 -0.372177 1.231011 -1.810298 16 1 0 -3.349482 0.001109 0.070674 17 6 0 0.765487 1.301968 0.094276 18 1 0 0.747224 2.407630 0.139819 19 6 0 0.767269 -1.302582 0.094023 20 1 0 0.751764 -2.408921 0.140412 21 8 0 -1.684348 1.152920 -0.277933 22 8 0 -1.685451 -1.151645 -0.277791 23 1 0 -0.370961 -1.235819 -1.807951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341311 0.000000 3 H 1.078380 2.162536 0.000000 4 H 2.162785 1.078632 2.619769 0.000000 5 C 2.471720 2.860948 3.291500 3.858577 0.000000 6 H 3.442052 3.869690 4.226264 4.895849 1.102617 7 H 2.753131 3.268569 3.309394 4.124822 1.104069 8 C 2.860568 2.471775 3.857959 3.291702 1.546547 9 H 3.267872 2.752990 4.123796 3.309195 2.190209 10 H 3.869578 3.442279 4.895437 4.226583 2.195224 11 C 3.214776 3.212891 3.725797 3.723044 4.521647 12 C 2.495249 2.883563 3.319973 3.886392 2.482337 13 C 2.885532 2.496611 3.888280 3.321555 2.927593 14 H 2.795749 2.793567 3.087426 3.083986 4.650324 15 H 3.923973 3.477296 4.951500 4.250068 3.408296 16 H 4.289355 4.287534 4.718467 4.715652 5.518525 17 C 2.405908 1.514758 3.444555 2.245473 2.538471 18 H 3.353801 2.188136 4.319360 2.457797 3.516120 19 C 1.514452 2.405554 2.245104 3.444462 1.554097 20 H 2.187602 3.353589 2.456702 4.319235 2.216824 21 O 3.438060 2.952885 4.242644 3.456426 4.236330 22 O 2.954197 3.436396 3.458308 4.240470 3.793460 23 H 3.475481 3.923082 4.247427 4.950900 2.793581 6 7 8 9 10 6 H 0.000000 7 H 1.764540 0.000000 8 C 2.195469 2.189721 0.000000 9 H 2.916511 2.312606 1.104455 0.000000 10 H 2.330230 2.915408 1.102592 1.764719 0.000000 11 C 5.005365 5.365470 4.520471 5.363949 5.004409 12 C 2.720510 3.454283 2.927799 3.941722 3.322017 13 C 3.320699 3.941536 2.481742 3.454078 2.719661 14 H 5.328302 5.325033 4.649067 5.323233 5.327225 15 H 3.514934 4.477296 2.794107 3.788450 2.572600 16 H 5.894032 6.398978 5.517328 6.397411 5.893035 17 C 3.300188 3.284616 1.554060 2.182856 2.196039 18 H 4.215896 4.187287 2.216838 2.528919 2.559714 19 C 2.195895 2.182885 2.538229 3.284470 3.300258 20 H 2.559904 2.528186 3.516195 4.187046 4.216493 21 O 4.696082 5.180570 3.791347 4.636503 4.083668 22 O 4.085675 4.639080 4.236317 5.180637 4.696406 23 H 2.571966 3.787090 3.409513 4.478597 3.517824 11 12 13 14 15 11 C 0.000000 12 C 2.346525 0.000000 13 C 2.346285 1.558884 0.000000 14 H 1.099022 2.885679 2.886133 0.000000 15 H 3.131934 2.250941 1.105843 3.846707 0.000000 16 H 1.098012 3.181838 3.181330 1.863525 3.730290 17 C 3.326237 2.543562 1.553087 3.383118 2.219621 18 H 3.877094 3.512541 2.198474 3.914508 2.537804 19 C 3.328807 1.552835 2.544415 3.385690 3.368066 20 H 3.882489 2.200167 3.514677 3.919561 4.279909 21 O 1.440030 2.383930 1.445002 2.085325 2.018919 22 O 1.439870 1.444835 2.382762 2.085376 3.122550 23 H 3.133639 1.106840 2.252167 3.847436 2.466832 16 17 18 19 20 16 H 0.000000 17 C 4.315757 0.000000 18 H 4.751750 1.106750 0.000000 19 C 4.318309 2.604551 3.710548 0.000000 20 H 4.757449 3.711202 4.816553 1.107420 0.000000 21 O 2.054475 2.482428 2.767916 3.489738 4.335478 22 O 2.054085 3.487943 4.331367 2.485330 2.774105 23 H 3.732400 3.369027 4.280054 2.217550 2.536296 21 22 23 21 O 0.000000 22 O 2.304565 0.000000 23 H 3.126022 2.019000 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0270122 1.1677740 1.0604995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9588766772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\ENDO-TS-IRC-pm6.chk" B after Tr= 0.000962 -0.000069 0.001081 Rot= 1.000000 -0.000055 -0.000105 0.000020 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) = -0.114050736509 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130227 -0.000013949 0.000122753 2 6 0.000183133 0.000235645 0.000020713 3 1 -0.000055416 0.000071046 -0.000087484 4 1 -0.000061062 -0.000145198 -0.000207676 5 6 -0.000097169 0.000134977 -0.000072758 6 1 0.000044401 -0.000020917 -0.000092225 7 1 0.000161298 -0.000045276 0.000099135 8 6 0.000142172 -0.000006815 0.000010045 9 1 0.000041331 -0.000054213 -0.000000430 10 1 0.000035109 0.000052478 -0.000091938 11 6 0.000200846 0.000032355 0.000134741 12 6 -0.000498835 -0.000068098 -0.000775187 13 6 -0.000465559 -0.000205866 0.000115899 14 1 -0.000034364 0.000006601 0.000051814 15 1 0.000042802 0.000094001 -0.000069345 16 1 -0.000044049 0.000004248 -0.000043893 17 6 -0.000429366 -0.000080248 0.000253639 18 1 0.000082688 0.000214933 0.000074375 19 6 -0.000499451 -0.000236230 0.000594249 20 1 -0.000031203 0.000102303 -0.000077552 21 8 0.000559588 -0.000323444 -0.000151674 22 8 0.000707707 0.000060479 -0.000001842 23 1 -0.000114826 0.000191189 0.000194641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775187 RMS 0.000227042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt133 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22590 NET REACTION COORDINATE UP TO THIS POINT = 7.94194 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -7.94194 2 -0.10779 -7.71605 3 -0.10779 -7.50324 4 -0.10770 -7.29238 5 -0.10782 -7.05582 6 -0.10728 -6.87692 7 -0.10763 -6.64148 8 -0.10743 -6.43318 9 -0.10717 -6.19715 10 -0.10786 -5.94749 11 -0.10741 -5.75592 12 -0.10764 -5.53437 13 -0.10748 -5.31527 14 -0.10777 -5.07794 15 -0.10725 -4.87031 16 -0.10747 -4.62250 17 -0.10710 -4.37476 18 -0.10598 -4.12235 19 -0.10386 -3.86732 20 -0.10032 -3.60998 21 -0.09534 -3.35222 22 -0.08910 -3.09437 23 -0.08179 -2.83651 24 -0.07364 -2.57865 25 -0.06486 -2.32078 26 -0.05566 -2.06291 27 -0.04623 -1.80504 28 -0.03678 -1.54717 29 -0.02756 -1.28931 30 -0.01888 -1.03144 31 -0.01117 -0.77358 32 -0.00505 -0.51574 33 -0.00122 -0.25793 34 0.00000 0.00000 35 -0.00095 0.25793 36 -0.00325 0.51567 37 -0.00626 0.77342 38 -0.00956 1.03125 39 -0.01292 1.28910 40 -0.01620 1.54696 41 -0.01934 1.80483 42 -0.02228 2.06269 43 -0.02501 2.32055 44 -0.02754 2.57838 45 -0.02983 2.83595 46 -0.03188 3.09332 47 -0.03363 3.34912 48 -0.03538 3.60565 49 -0.03691 3.86252 50 -0.03832 4.11909 51 -0.03955 4.37575 52 -0.04070 4.63143 53 -0.04172 4.88853 54 -0.04264 5.14578 55 -0.04346 5.40347 56 -0.04420 5.66121 57 -0.04486 5.91898 58 -0.04546 6.17671 59 -0.04599 6.43432 60 -0.04647 6.69159 61 -0.04689 6.94823 62 -0.04727 7.20354 63 -0.04760 7.45766 64 -0.04790 7.70944 65 -0.04815 7.96056 66 -0.04839 8.20825 67 -0.04862 8.45445 68 -0.04878 8.70290 69 -0.04894 8.94590 70 -0.04913 9.18561 71 -0.04926 9.43206 72 -0.04939 9.67563 73 -0.04950 9.91980 74 -0.04959 10.16456 75 -0.04968 10.40768 76 -0.04974 10.65158 77 -0.04977 10.89332 78 -0.04983 11.12683 79 -0.04988 11.35988 80 -0.04991 11.59356 81 -0.04993 11.82366 82 -0.04996 12.05228 83 -0.05001 12.27804 84 -0.05003 12.51201 85 -0.05005 12.74654 86 -0.05011 12.97807 87 -0.05018 13.21410 88 -0.05024 13.45559 89 -0.05031 13.69584 90 -0.05037 13.93850 91 -0.05045 14.17481 92 -0.05048 14.41327 93 -0.05056 14.64330 94 -0.05049 14.87624 95 -0.05050 15.09944 96 -0.05064 15.31882 97 -0.05071 15.53923 98 -0.05074 15.76269 99 -0.05074 15.98934 100 -0.05078 16.21005 101 -0.05082 16.45238 102 -0.05084 16.68835 103 -0.05084 16.91736 104 -0.05082 17.14192 105 -0.05083 17.36069 106 -0.05088 17.58994 107 -0.05089 17.83699 108 -0.05094 18.06673 109 -0.05093 18.30467 110 -0.05094 18.53224 111 -0.05098 18.76621 112 -0.05101 19.00899 113 -0.05100 19.24757 114 -0.05096 19.47679 115 -0.05097 19.69693 116 -0.05105 19.92612 117 -0.05107 20.17668 118 -0.05111 20.40862 119 -0.05111 20.64771 120 -0.05112 20.88073 121 -0.05117 21.11105 122 -0.05119 21.35291 123 -0.05123 21.58500 124 -0.05122 21.81958 125 -0.05127 22.04356 126 -0.05131 22.28234 127 -0.05135 22.52052 128 -0.05137 22.75919 129 -0.05137 22.99297 130 -0.05137 23.22394 131 -0.05144 23.44762 132 -0.05148 23.68600 133 -0.05151 23.92234 134 -0.05153 24.15413 -------------------------------------------------------------------------- Total number of points: 133 Total number of gradient calculations: 134 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650528 -0.671427 1.465731 2 6 0 0.649138 0.669884 1.465925 3 1 0 0.578996 -1.310757 2.331204 4 1 0 0.576606 1.309011 2.331779 5 6 0 2.079306 -0.772726 -0.548652 6 1 0 2.189299 -1.164303 -1.573509 7 1 0 2.943964 -1.155192 0.021482 8 6 0 2.078310 0.773820 -0.548109 9 1 0 2.942382 1.157413 0.022906 10 1 0 2.188601 1.165927 -1.572705 11 6 0 -2.285641 0.000864 0.342469 12 6 0 -0.390318 -0.780112 -0.799462 13 6 0 -0.390475 0.778771 -0.801322 14 1 0 -2.062749 0.000970 1.418652 15 1 0 -0.372177 1.231011 -1.810298 16 1 0 -3.349482 0.001109 0.070674 17 6 0 0.765487 1.301968 0.094276 18 1 0 0.747224 2.407630 0.139819 19 6 0 0.767269 -1.302582 0.094023 20 1 0 0.751764 -2.408921 0.140412 21 8 0 -1.684348 1.152920 -0.277933 22 8 0 -1.685451 -1.151645 -0.277791 23 1 0 -0.370961 -1.235819 -1.807951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341311 0.000000 3 H 1.078380 2.162536 0.000000 4 H 2.162785 1.078632 2.619769 0.000000 5 C 2.471720 2.860948 3.291500 3.858577 0.000000 6 H 3.442052 3.869690 4.226264 4.895849 1.102617 7 H 2.753131 3.268569 3.309394 4.124822 1.104069 8 C 2.860568 2.471775 3.857959 3.291702 1.546547 9 H 3.267872 2.752990 4.123796 3.309195 2.190209 10 H 3.869578 3.442279 4.895437 4.226583 2.195224 11 C 3.214776 3.212891 3.725797 3.723044 4.521647 12 C 2.495249 2.883563 3.319973 3.886392 2.482337 13 C 2.885532 2.496611 3.888280 3.321555 2.927593 14 H 2.795749 2.793567 3.087426 3.083986 4.650324 15 H 3.923973 3.477296 4.951500 4.250068 3.408296 16 H 4.289355 4.287534 4.718467 4.715652 5.518525 17 C 2.405908 1.514758 3.444555 2.245473 2.538471 18 H 3.353801 2.188136 4.319360 2.457797 3.516120 19 C 1.514452 2.405554 2.245104 3.444462 1.554097 20 H 2.187602 3.353589 2.456702 4.319235 2.216824 21 O 3.438060 2.952885 4.242644 3.456426 4.236330 22 O 2.954197 3.436396 3.458308 4.240470 3.793460 23 H 3.475481 3.923082 4.247427 4.950900 2.793581 6 7 8 9 10 6 H 0.000000 7 H 1.764540 0.000000 8 C 2.195469 2.189721 0.000000 9 H 2.916511 2.312606 1.104455 0.000000 10 H 2.330230 2.915408 1.102592 1.764719 0.000000 11 C 5.005365 5.365470 4.520471 5.363949 5.004409 12 C 2.720510 3.454283 2.927799 3.941722 3.322017 13 C 3.320699 3.941536 2.481742 3.454078 2.719661 14 H 5.328302 5.325033 4.649067 5.323233 5.327225 15 H 3.514934 4.477296 2.794107 3.788450 2.572600 16 H 5.894032 6.398978 5.517328 6.397411 5.893035 17 C 3.300188 3.284616 1.554060 2.182856 2.196039 18 H 4.215896 4.187287 2.216838 2.528919 2.559714 19 C 2.195895 2.182885 2.538229 3.284470 3.300258 20 H 2.559904 2.528186 3.516195 4.187046 4.216493 21 O 4.696082 5.180570 3.791347 4.636503 4.083668 22 O 4.085675 4.639080 4.236317 5.180637 4.696406 23 H 2.571966 3.787090 3.409513 4.478597 3.517824 11 12 13 14 15 11 C 0.000000 12 C 2.346525 0.000000 13 C 2.346285 1.558884 0.000000 14 H 1.099022 2.885679 2.886133 0.000000 15 H 3.131934 2.250941 1.105843 3.846707 0.000000 16 H 1.098012 3.181838 3.181330 1.863525 3.730290 17 C 3.326237 2.543562 1.553087 3.383118 2.219621 18 H 3.877094 3.512541 2.198474 3.914508 2.537804 19 C 3.328807 1.552835 2.544415 3.385690 3.368066 20 H 3.882489 2.200167 3.514677 3.919561 4.279909 21 O 1.440030 2.383930 1.445002 2.085325 2.018919 22 O 1.439870 1.444835 2.382762 2.085376 3.122550 23 H 3.133639 1.106840 2.252167 3.847436 2.466832 16 17 18 19 20 16 H 0.000000 17 C 4.315757 0.000000 18 H 4.751750 1.106750 0.000000 19 C 4.318309 2.604551 3.710548 0.000000 20 H 4.757449 3.711202 4.816553 1.107420 0.000000 21 O 2.054475 2.482428 2.767916 3.489738 4.335478 22 O 2.054085 3.487943 4.331367 2.485330 2.774105 23 H 3.732400 3.369027 4.280054 2.217550 2.536296 21 22 23 21 O 0.000000 22 O 2.304565 0.000000 23 H 3.126022 2.019000 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0270122 1.1677740 1.0604995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16075 -1.10584 -1.04382 -0.96508 -0.96080 Alpha occ. eigenvalues -- -0.95228 -0.85738 -0.80234 -0.77607 -0.76458 Alpha occ. eigenvalues -- -0.66405 -0.63928 -0.63768 -0.61713 -0.58683 Alpha occ. eigenvalues -- -0.55824 -0.53880 -0.51929 -0.51490 -0.50936 Alpha occ. eigenvalues -- -0.48813 -0.48551 -0.47217 -0.46964 -0.44223 Alpha occ. eigenvalues -- -0.41854 -0.41594 -0.38067 -0.37899 -0.35041 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08165 0.11370 0.12280 Alpha virt. eigenvalues -- 0.12593 0.13293 0.13576 0.14172 0.14827 Alpha virt. eigenvalues -- 0.15494 0.16489 0.17154 0.19032 0.19123 Alpha virt. eigenvalues -- 0.19568 0.20035 0.20329 0.20878 0.20976 Alpha virt. eigenvalues -- 0.21275 0.22443 0.22490 0.22693 0.22739 Alpha virt. eigenvalues -- 0.23003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159218 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159059 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854552 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.270907 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867825 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858588 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858552 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867809 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.773461 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899213 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899160 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.884149 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862700 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865755 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.122468 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858958 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.122878 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858908 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483861 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483619 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862684 Mulliken charges: 1 1 C -0.159218 2 C -0.159059 3 H 0.145448 4 H 0.145481 5 C -0.270907 6 H 0.132175 7 H 0.141412 8 C -0.271159 9 H 0.141448 10 H 0.132191 11 C 0.226539 12 C 0.100787 13 C 0.100840 14 H 0.115851 15 H 0.137300 16 H 0.134245 17 C -0.122468 18 H 0.141042 19 C -0.122878 20 H 0.141092 21 O -0.483861 22 O -0.483619 23 H 0.137316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013770 2 C -0.013578 5 C 0.002680 8 C 0.002480 11 C 0.476635 12 C 0.238103 13 C 0.238140 17 C 0.018575 19 C 0.018214 21 O -0.483861 22 O -0.483619 APT charges: 1 1 C -0.159218 2 C -0.159059 3 H 0.145448 4 H 0.145481 5 C -0.270907 6 H 0.132175 7 H 0.141412 8 C -0.271159 9 H 0.141448 10 H 0.132191 11 C 0.226539 12 C 0.100787 13 C 0.100840 14 H 0.115851 15 H 0.137300 16 H 0.134245 17 C -0.122468 18 H 0.141042 19 C -0.122878 20 H 0.141092 21 O -0.483861 22 O -0.483619 23 H 0.137316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013770 2 C -0.013578 5 C 0.002680 8 C 0.002480 11 C 0.476635 12 C 0.238103 13 C 0.238140 17 C 0.018575 19 C 0.018214 21 O -0.483861 22 O -0.483619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2856 Y= -0.0039 Z= -0.0494 Tot= 2.2861 N-N= 3.879588766772D+02 E-N=-6.995184393911D+02 KE=-3.767396081551D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.584 -0.041 61.828 -5.056 0.018 43.074 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130227 -0.000013949 0.000122753 2 6 0.000183133 0.000235645 0.000020713 3 1 -0.000055416 0.000071046 -0.000087484 4 1 -0.000061062 -0.000145198 -0.000207676 5 6 -0.000097169 0.000134977 -0.000072758 6 1 0.000044401 -0.000020917 -0.000092225 7 1 0.000161298 -0.000045276 0.000099135 8 6 0.000142172 -0.000006815 0.000010045 9 1 0.000041331 -0.000054213 -0.000000430 10 1 0.000035109 0.000052478 -0.000091938 11 6 0.000200846 0.000032355 0.000134741 12 6 -0.000498835 -0.000068098 -0.000775187 13 6 -0.000465559 -0.000205866 0.000115899 14 1 -0.000034364 0.000006601 0.000051814 15 1 0.000042802 0.000094001 -0.000069345 16 1 -0.000044049 0.000004248 -0.000043893 17 6 -0.000429366 -0.000080248 0.000253639 18 1 0.000082688 0.000214933 0.000074375 19 6 -0.000499451 -0.000236230 0.000594249 20 1 -0.000031203 0.000102303 -0.000077552 21 8 0.000559588 -0.000323444 -0.000151674 22 8 0.000707707 0.000060479 -0.000001842 23 1 -0.000114826 0.000191189 0.000194641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775187 RMS 0.000227042 This type of calculation cannot be archived. THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 18:34:11 2016.