Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7856. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\sta rt from product\TS_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02305 0.70394 -0.70229 C 1.09358 1.35484 0.10161 C 1.0949 -1.35486 0.10049 C 2.0236 -0.70244 -0.70292 H 2.61748 1.24957 -1.42817 H 2.61842 -1.2469 -1.42938 C -0.62831 0.70093 -0.99585 H -0.36844 1.41746 -1.75173 C -0.62829 -0.69985 -0.99681 H -0.36767 -1.41564 -1.75305 H 0.93578 -2.4287 0.00704 H 0.93399 2.42875 0.00946 C 0.70336 -0.77125 1.43407 H -0.28805 -1.16149 1.74032 H 1.42187 -1.14324 2.19417 C 0.70299 0.7697 1.43485 H -0.28841 1.15917 1.74208 H 1.42178 1.14125 2.19489 C -2.36141 -0.00051 0.35901 H -2.2189 -0.00115 1.44731 H -3.40324 -0.00049 0.0117 O -1.69742 1.16494 -0.19793 O -1.69701 -1.16514 -0.19927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933990 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000514 0.359010 20 1 0 -2.218905 -0.001152 1.447308 21 1 0 -3.403238 -0.000488 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.396785 2.709705 0.000000 4 C 1.406376 2.396791 1.390545 0.000000 5 H 1.085342 2.161849 3.382029 2.165411 0.000000 6 H 2.165393 3.382035 2.161777 1.085358 2.496473 7 C 2.667563 2.144041 2.897874 3.014611 3.320100 8 H 2.707334 2.361414 3.641130 3.363900 3.008088 9 C 3.014466 2.897089 2.145339 2.668134 3.810694 10 H 3.363371 3.640133 2.361858 2.707325 4.014975 11 H 3.390979 3.788011 1.089576 2.160415 4.291576 12 H 2.160465 1.089604 3.788126 3.391028 2.508267 13 C 2.912350 2.539290 1.507427 2.512864 3.992492 14 H 3.845429 3.305478 2.153829 3.394683 4.928958 15 H 3.487544 3.275210 2.129602 2.991576 4.502932 16 C 2.512810 1.507472 2.539264 2.912256 3.477414 17 H 3.394848 2.153905 3.305864 3.845647 4.301493 18 H 2.991056 2.129598 3.274747 3.486931 3.816809 19 C 4.565754 3.720239 3.721179 4.566043 5.435632 20 H 4.807505 3.823894 3.824626 4.807720 5.763968 21 H 5.518207 4.697483 4.698453 5.518517 6.315452 22 O 3.782702 2.813444 3.773002 4.193826 4.487658 23 O 4.193488 3.772028 2.814360 3.782955 5.094690 6 7 8 9 10 6 H 0.000000 7 C 3.810938 0.000000 8 H 4.015478 1.073453 0.000000 9 C 3.320776 1.400781 2.262840 0.000000 10 H 3.008315 2.262996 2.833102 1.073397 0.000000 11 H 2.508236 3.639606 4.425743 2.538296 2.413125 12 H 4.291622 2.537086 2.412641 3.638883 4.424942 13 C 3.477506 3.137699 4.011048 2.772640 3.423450 14 H 4.301379 3.327312 4.341871 2.796556 3.503502 15 H 3.817413 4.216681 5.033139 3.818647 4.342481 16 C 3.992412 2.772253 3.423716 3.137649 4.010572 17 H 4.929202 2.796746 3.504258 3.327612 4.341874 18 H 4.502288 3.818065 4.342469 4.216566 5.032501 19 C 5.436044 2.308964 3.230760 2.308898 3.230850 20 H 5.764286 2.998657 3.958602 2.998654 3.958553 21 H 6.315906 3.034366 3.785533 3.034223 3.785721 22 O 5.095098 1.412447 2.060164 2.293190 3.293340 23 O 4.488079 2.293221 3.293181 1.412344 2.060132 11 12 13 14 15 11 H 0.000000 12 H 4.857450 0.000000 13 C 2.199440 3.510371 0.000000 14 H 2.471399 4.168819 1.108585 0.000000 15 H 2.583062 4.215456 1.110127 1.769211 0.000000 16 C 3.510350 2.199438 1.540952 2.192022 2.180063 17 H 4.169151 2.471443 2.192037 2.320666 2.903536 18 H 4.215142 2.582965 2.180060 2.903923 2.284488 19 C 4.109919 4.108913 3.338053 2.748585 4.357385 20 H 4.233131 4.232324 3.022063 2.271665 3.888106 21 H 4.972256 4.971192 4.413769 3.747064 5.417627 22 O 4.459827 2.926526 3.489416 3.339976 4.558486 23 O 2.927586 4.458896 2.929966 2.397330 3.931465 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110127 1.769212 0.000000 19 C 3.337847 2.748655 4.357367 0.000000 20 H 3.021897 2.271579 3.888262 1.097589 0.000000 21 H 4.413579 3.747161 5.417633 1.098195 1.861081 22 O 2.929875 2.397704 3.931362 1.452359 2.082911 23 O 3.489116 3.339971 4.558322 1.452391 2.082892 21 22 23 21 H 0.000000 22 O 2.076530 0.000000 23 O 2.076563 2.330079 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999656 1.0978202 1.0232058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3644870951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543301639249E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201266 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857857 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823256 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823220 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870183 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258231 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258279 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862201 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425893 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425768 Mulliken charges: 1 1 C -0.201530 2 C -0.080631 3 C -0.080890 4 C -0.201266 5 H 0.142143 6 H 0.142125 7 C 0.006912 8 H 0.176744 9 C 0.006828 10 H 0.176780 11 H 0.129827 12 H 0.129817 13 C -0.258231 14 H 0.142559 15 H 0.137795 16 C -0.258279 17 H 0.142550 18 H 0.137799 19 C 0.208680 20 H 0.123798 21 H 0.128129 22 O -0.425893 23 O -0.425768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059387 2 C 0.049186 3 C 0.048937 4 C -0.059141 7 C 0.183657 9 C 0.183608 13 C 0.022122 16 C 0.022070 19 C 0.460608 22 O -0.425893 23 O -0.425768 APT charges: 1 1 C -0.201530 2 C -0.080631 3 C -0.080890 4 C -0.201266 5 H 0.142143 6 H 0.142125 7 C 0.006912 8 H 0.176744 9 C 0.006828 10 H 0.176780 11 H 0.129827 12 H 0.129817 13 C -0.258231 14 H 0.142559 15 H 0.137795 16 C -0.258279 17 H 0.142550 18 H 0.137799 19 C 0.208680 20 H 0.123798 21 H 0.128129 22 O -0.425893 23 O -0.425768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059387 2 C 0.049186 3 C 0.048937 4 C -0.059141 7 C 0.183657 9 C 0.183608 13 C 0.022122 16 C 0.022070 19 C 0.460608 22 O -0.425893 23 O -0.425768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0685 Y= -0.0006 Z= 0.2342 Tot= 0.2441 N-N= 3.833644870951D+02 E-N=-6.904629557816D+02 KE=-3.754906699474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.475 0.019 83.843 -10.190 0.010 46.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006002 0.000032243 0.000007048 2 6 0.000072193 0.000020951 0.000043550 3 6 0.000051585 -0.000021913 0.000041231 4 6 0.000015075 -0.000026514 -0.000000874 5 1 -0.000004408 0.000000248 -0.000004458 6 1 -0.000004193 0.000000359 -0.000004432 7 6 -0.000073616 -0.000022417 -0.000035493 8 1 0.000004809 0.000004550 0.000015277 9 6 -0.000061550 0.000020022 -0.000018085 10 1 0.000012673 -0.000004886 0.000011845 11 1 -0.000004268 0.000005402 -0.000002353 12 1 -0.000006257 -0.000007871 -0.000005214 13 6 -0.000002494 -0.000004388 -0.000017944 14 1 -0.000007117 -0.000003114 0.000005663 15 1 0.000000717 -0.000001883 -0.000002171 16 6 -0.000004901 0.000005318 -0.000017279 17 1 -0.000002979 -0.000000020 0.000001738 18 1 0.000000454 0.000001738 -0.000001386 19 6 -0.000003090 0.000002282 0.000011068 20 1 0.000005191 0.000000723 -0.000015178 21 1 -0.000001527 -0.000000811 0.000001356 22 8 0.000007764 -0.000005442 -0.000005185 23 8 -0.000000061 0.000005422 -0.000008725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073616 RMS 0.000020303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044750 0.698243 -0.685480 2 6 0 1.096470 1.351077 0.114563 3 6 0 1.097814 -1.351122 0.113457 4 6 0 2.045299 -0.696751 -0.686106 5 1 0 2.644901 1.252221 -1.400405 6 1 0 2.645843 -1.249570 -1.401626 7 6 0 -0.595058 0.708096 -0.966405 8 1 0 -0.364863 1.410691 -1.746924 9 6 0 -0.595062 -0.707043 -0.967379 10 1 0 -0.364086 -1.408900 -1.748240 11 1 0 0.954870 -2.427813 0.025231 12 1 0 0.953103 2.427854 0.027666 13 6 0 0.723381 -0.771383 1.454360 14 1 0 -0.267804 -1.160998 1.763521 15 1 0 1.443644 -1.144064 2.211445 16 6 0 0.723015 0.769809 1.455139 17 1 0 -0.268161 1.158660 1.765283 18 1 0 1.443565 1.142062 2.212160 19 6 0 -2.340853 -0.000521 0.377868 20 1 0 -2.199024 -0.001163 1.466329 21 1 0 -3.382718 -0.000497 0.030504 22 8 0 -1.677668 1.164589 -0.179080 23 8 0 -1.677254 -1.164797 -0.180423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401961 0.000000 3 C 2.394762 2.702199 0.000000 4 C 1.394994 2.394775 1.401867 0.000000 5 H 1.085445 2.168534 3.385654 2.160611 0.000000 6 H 2.160591 3.385668 2.168452 1.085463 2.501791 7 C 2.654732 2.107885 2.876161 3.003939 3.313875 8 H 2.727724 2.367315 3.637039 3.372763 3.033788 9 C 3.003815 2.875367 2.109236 2.655321 3.810983 10 H 3.372239 3.636032 2.367785 2.727714 4.031942 11 H 3.386026 3.782597 1.089716 2.166013 4.293168 12 H 2.166062 1.089749 3.782718 3.386077 2.506727 13 C 2.912856 2.537535 1.508084 2.516869 3.992104 14 H 3.847374 3.300124 2.150296 3.400977 4.931319 15 H 3.485340 3.277678 2.136358 2.992972 4.497851 16 C 2.516815 1.508140 2.537505 2.912759 3.475702 17 H 3.401144 2.150376 3.300518 3.847591 4.303053 18 H 2.992443 2.136370 3.277203 3.484718 3.808670 19 C 4.566452 3.702881 3.703845 4.566739 5.439610 20 H 4.809268 3.810000 3.810747 4.809480 5.766519 21 H 5.518901 4.679416 4.680410 5.519209 6.320522 22 O 3.785540 2.795862 3.757350 4.193107 4.492652 23 O 4.192768 3.756351 2.796799 3.785787 5.100133 6 7 8 9 10 6 H 0.000000 7 C 3.811210 0.000000 8 H 4.032440 1.075100 0.000000 9 C 3.314570 1.415140 2.268365 0.000000 10 H 3.034008 2.268543 2.819591 1.075033 0.000000 11 H 2.506705 3.635869 4.429034 2.519645 2.433727 12 H 4.293214 2.518441 2.433274 3.635176 4.428262 13 C 3.475799 3.128456 4.024169 2.758124 3.441752 14 H 4.302946 3.324621 4.352727 2.787649 3.521816 15 H 3.809291 4.205417 5.046400 3.801609 4.360863 16 C 3.992025 2.757717 3.442008 3.128420 4.023704 17 H 4.931562 2.787828 3.522566 3.324929 4.352747 18 H 4.497201 3.800997 4.360839 4.205313 5.045768 19 C 5.440024 2.314521 3.226576 2.314443 3.226681 20 H 5.766838 2.998991 3.960110 2.998982 3.960072 21 H 6.320975 3.044171 3.775996 3.044010 3.776197 22 O 5.100542 1.414323 2.059650 2.301403 3.287948 23 O 4.493071 2.301443 3.287770 1.414205 2.059622 11 12 13 14 15 11 H 0.000000 12 H 4.855667 0.000000 13 C 2.199945 3.510461 0.000000 14 H 2.474147 4.169371 1.108976 0.000000 15 H 2.581945 4.215225 1.109436 1.769173 0.000000 16 C 3.510439 2.199939 1.541192 2.191993 2.180416 17 H 4.169697 2.474197 2.192006 2.319658 2.903769 18 H 4.214912 2.581826 2.180412 2.904159 2.286126 19 C 4.108270 4.107285 3.338052 2.750322 4.357994 20 H 4.232309 4.231521 3.022223 2.272257 3.889788 21 H 4.970569 4.969530 4.413805 3.748707 5.418304 22 O 4.458402 2.925669 3.490150 3.342121 4.559285 23 O 2.926701 4.457489 2.930928 2.401142 3.932107 16 17 18 19 20 16 C 0.000000 17 H 1.108974 0.000000 18 H 1.109434 1.769175 0.000000 19 C 3.337845 2.750395 4.357974 0.000000 20 H 3.022058 2.272178 3.889946 1.097663 0.000000 21 H 4.413615 3.748809 5.418309 1.098246 1.860840 22 O 2.930837 2.401520 3.932001 1.451718 2.082825 23 O 3.489850 3.342120 4.559118 1.451754 2.082806 21 22 23 21 H 0.000000 22 O 2.075703 0.000000 23 O 2.075739 2.329386 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036735 1.1009660 1.0258847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5220746067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.036837 -0.000017 0.036620 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668386915544E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002454020 -0.005203543 -0.002764532 2 6 -0.014962459 -0.002724036 -0.005149194 3 6 -0.014966783 0.002716880 -0.005138356 4 6 0.002459793 0.005213951 -0.002766672 5 1 0.000571449 0.000175532 0.000658104 6 1 0.000571870 -0.000174940 0.000657665 7 6 0.011816032 0.007567277 0.008233503 8 1 -0.001237393 -0.000751349 -0.000841569 9 6 0.011815169 -0.007571017 0.008233809 10 1 -0.001230022 0.000750536 -0.000845708 11 1 0.000061291 0.000076796 -0.000033139 12 1 0.000061143 -0.000079026 -0.000034970 13 6 0.000556852 -0.000128546 0.000729061 14 1 0.000052135 0.000036239 0.000228068 15 1 0.000129201 -0.000050782 -0.000125656 16 6 0.000554305 0.000129730 0.000728469 17 1 0.000056534 -0.000039536 0.000224250 18 1 0.000129101 0.000050993 -0.000125553 19 6 0.000794424 0.000003622 -0.000455224 20 1 0.000017855 0.000000631 -0.000043005 21 1 0.000075908 -0.000000762 -0.000053080 22 8 0.000112626 -0.000435590 -0.000655397 23 8 0.000106951 0.000436941 -0.000660874 ------------------------------------------------------------------- Cartesian Forces: Max 0.014966783 RMS 0.004060823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015072 at pt 45 Maximum DWI gradient std dev = 0.024433134 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047441 0.692424 -0.688509 2 6 0 1.079627 1.347913 0.108590 3 6 0 1.080967 -1.347962 0.107491 4 6 0 2.047990 -0.690924 -0.689132 5 1 0 2.653159 1.255043 -1.391776 6 1 0 2.654110 -1.252385 -1.393002 7 6 0 -0.581731 0.716311 -0.956883 8 1 0 -0.381041 1.402840 -1.761056 9 6 0 -0.581729 -0.715266 -0.957856 10 1 0 -0.380202 -1.401036 -1.762380 11 1 0 0.955968 -2.427436 0.024988 12 1 0 0.954205 2.427473 0.027411 13 6 0 0.724047 -0.771525 1.455226 14 1 0 -0.267204 -1.160392 1.766618 15 1 0 1.445337 -1.144769 2.209973 16 6 0 0.723682 0.769950 1.456004 17 1 0 -0.267559 1.158038 1.768349 18 1 0 1.445250 1.142769 2.210691 19 6 0 -2.339948 -0.000518 0.377329 20 1 0 -2.198823 -0.001156 1.465931 21 1 0 -3.381787 -0.000503 0.029773 22 8 0 -1.677640 1.164237 -0.179622 23 8 0 -1.677230 -1.164445 -0.180971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414814 0.000000 3 C 2.393922 2.695875 0.000000 4 C 1.383347 2.393939 1.414723 0.000000 5 H 1.085365 2.176172 3.390460 2.155626 0.000000 6 H 2.155606 3.390476 2.176096 1.085382 2.507429 7 C 2.642942 2.072261 2.856340 2.994568 3.308153 8 H 2.748194 2.373214 3.632608 3.381281 3.060160 9 C 2.994440 2.855541 2.073602 2.643526 3.812466 10 H 3.380714 3.631577 2.373657 2.748134 4.048874 11 H 3.381407 3.778298 1.089814 2.172085 4.295151 12 H 2.172119 1.089849 3.778411 3.381449 2.505020 13 C 2.913781 2.536116 1.508662 2.521427 3.991725 14 H 3.849436 3.294632 2.146031 3.407526 4.933386 15 H 3.484107 3.280703 2.143475 2.995660 4.493386 16 C 2.521365 1.508728 2.536078 2.913683 3.473908 17 H 3.407664 2.146104 3.294998 3.849629 4.304229 18 H 2.995131 2.143500 3.280228 3.483490 3.801239 19 C 4.567862 3.685645 3.686608 4.568151 5.444013 20 H 4.811800 3.796129 3.796876 4.812016 5.769423 21 H 5.520199 4.661400 4.662388 5.520506 6.325960 22 O 3.789169 2.778367 3.742124 4.193035 4.498153 23 O 4.192699 3.741129 2.779305 3.789421 5.106098 6 7 8 9 10 6 H 0.000000 7 C 3.812694 0.000000 8 H 4.049423 1.076240 0.000000 9 C 3.308852 1.431577 2.274154 0.000000 10 H 3.060325 2.274335 2.803877 1.076175 0.000000 11 H 2.505020 3.634795 4.432670 2.502403 2.456325 12 H 4.295184 2.501202 2.455884 3.634095 4.431870 13 C 3.474014 3.120414 4.036528 2.744300 3.459572 14 H 4.304153 3.322408 4.362064 2.778456 3.538997 15 H 3.801860 4.195426 5.059154 3.785315 4.379253 16 C 3.991644 2.743903 3.459832 3.120366 4.036055 17 H 4.933602 2.778617 3.539704 3.322674 4.362063 18 H 4.492740 3.784712 4.379241 4.195310 5.058509 19 C 5.444434 2.320623 3.221711 2.320543 3.221865 20 H 5.769751 2.999962 3.960932 2.999948 3.960939 21 H 6.326417 3.054116 3.765756 3.053952 3.766008 22 O 5.106507 1.416259 2.058892 2.310671 3.281630 23 O 4.498584 2.310714 3.281421 1.416133 2.058910 11 12 13 14 15 11 H 0.000000 12 H 4.854909 0.000000 13 C 2.200320 3.510729 0.000000 14 H 2.476858 4.170066 1.109397 0.000000 15 H 2.580480 4.214937 1.108699 1.769070 0.000000 16 C 3.510704 2.200317 1.541476 2.191931 2.180689 17 H 4.170366 2.476900 2.191927 2.318431 2.903785 18 H 4.214624 2.580369 2.180684 2.904178 2.287537 19 C 4.108180 4.107192 3.338320 2.751672 4.358472 20 H 4.232713 4.231922 3.022706 2.272750 3.891189 21 H 4.970528 4.969497 4.414099 3.750013 5.418833 22 O 4.458461 2.926642 3.491133 3.343812 4.560116 23 O 2.927678 4.457549 2.932176 2.404431 3.932865 16 17 18 19 20 16 C 0.000000 17 H 1.109383 0.000000 18 H 1.108696 1.769072 0.000000 19 C 3.338112 2.751723 4.358445 0.000000 20 H 3.022539 2.272656 3.891336 1.097711 0.000000 21 H 4.413911 3.750104 5.418834 1.098282 1.860633 22 O 2.932078 2.404777 3.932747 1.451035 2.082695 23 O 3.490838 3.343792 4.559952 1.451076 2.082687 21 22 23 21 H 0.000000 22 O 2.074749 0.000000 23 O 2.074775 2.328683 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065887 1.1037434 1.0281694 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6424582082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= -0.000089 0.000000 -0.000108 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106109948282E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.92D-08 Max=9.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004412106 -0.008961669 -0.005135580 2 6 -0.029852888 -0.005824085 -0.011144738 3 6 -0.029839017 0.005817313 -0.011126423 4 6 0.004408042 0.008972005 -0.005126450 5 1 0.001229092 0.000414560 0.001367869 6 1 0.001229859 -0.000414396 0.001367259 7 6 0.023864029 0.014251385 0.016973487 8 1 -0.002380223 -0.001388509 -0.001828309 9 6 0.023856676 -0.014260374 0.016954853 10 1 -0.002379938 0.001388272 -0.001829966 11 1 0.000145565 0.000121505 -0.000052600 12 1 0.000148754 -0.000120717 -0.000051118 13 6 0.001099797 -0.000216315 0.001504547 14 1 0.000105973 0.000106972 0.000497773 15 1 0.000277232 -0.000127698 -0.000271727 16 6 0.001099611 0.000215958 0.001500636 17 1 0.000106059 -0.000107632 0.000496730 18 1 0.000276820 0.000128465 -0.000272366 19 6 0.001703915 0.000002943 -0.001014533 20 1 0.000021997 0.000000050 -0.000054998 21 1 0.000151724 0.000000009 -0.000119430 22 8 0.000157993 -0.000854753 -0.001313994 23 8 0.000156825 0.000856709 -0.001320925 ------------------------------------------------------------------- Cartesian Forces: Max 0.029852888 RMS 0.008090313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015012 at pt 13 Maximum DWI gradient std dev = 0.011088081 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.51548 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049880 0.687524 -0.691364 2 6 0 1.062703 1.344603 0.102184 3 6 0 1.064050 -1.344656 0.101094 4 6 0 2.050427 -0.686018 -0.691982 5 1 0 2.661737 1.258074 -1.382518 6 1 0 2.662694 -1.255416 -1.383748 7 6 0 -0.568226 0.724237 -0.947148 8 1 0 -0.396520 1.394050 -1.773933 9 6 0 -0.568227 -0.723198 -0.948132 10 1 0 -0.395686 -1.392245 -1.775270 11 1 0 0.956864 -2.426826 0.024665 12 1 0 0.955123 2.426869 0.027100 13 6 0 0.724663 -0.771635 1.456048 14 1 0 -0.266487 -1.159637 1.770082 15 1 0 1.447303 -1.145712 2.207990 16 6 0 0.724297 0.770060 1.456823 17 1 0 -0.266841 1.157280 1.771807 18 1 0 1.447213 1.143718 2.208704 19 6 0 -2.338957 -0.000516 0.376742 20 1 0 -2.198696 -0.001156 1.465551 21 1 0 -3.380750 -0.000502 0.028915 22 8 0 -1.677567 1.163869 -0.180178 23 8 0 -1.677157 -1.164076 -0.181530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426882 0.000000 3 C 2.393659 2.689259 0.000000 4 C 1.373542 2.393684 1.426784 0.000000 5 H 1.085168 2.183744 3.395278 2.151751 0.000000 6 H 2.151732 3.395301 2.183663 1.085185 2.513491 7 C 2.630827 2.036143 2.836098 2.985175 3.302603 8 H 2.766949 2.377307 3.626224 3.388931 3.086200 9 C 2.985054 2.835294 2.037501 2.631415 3.814026 10 H 3.388374 3.625199 2.377779 2.766900 4.065253 11 H 3.377359 3.773710 1.090148 2.177126 4.297121 12 H 2.177155 1.090188 3.773822 3.377400 2.503124 13 C 2.914914 2.534893 1.509781 2.525672 3.991170 14 H 3.851789 3.289354 2.142447 3.413820 4.935455 15 H 3.482831 3.283902 2.150692 2.997485 4.488295 16 C 2.525607 1.509857 2.534848 2.914815 3.471842 17 H 3.413954 2.142526 3.289716 3.851978 4.305403 18 H 2.996951 2.150728 3.283418 3.482209 3.792759 19 C 4.569041 3.668244 3.669216 4.569330 5.448484 20 H 4.814246 3.782402 3.783153 4.814461 5.772432 21 H 5.521224 4.643161 4.644157 5.521531 6.331493 22 O 3.792370 2.760701 3.726697 4.193085 4.503782 23 O 4.192750 3.725694 2.761648 3.792622 5.112258 6 7 8 9 10 6 H 0.000000 7 C 3.814248 0.000000 8 H 4.065797 1.077825 0.000000 9 C 3.303312 1.447436 2.279073 0.000000 10 H 3.086373 2.279266 2.786296 1.077754 0.000000 11 H 2.503135 3.633114 4.434602 2.484871 2.477804 12 H 4.297152 2.483688 2.477372 3.632436 4.433831 13 C 3.471953 3.112001 4.047224 2.730200 3.475882 14 H 4.305336 3.320146 4.370157 2.769515 3.555323 15 H 3.793389 4.184969 5.070088 3.768552 4.395879 16 C 3.991088 2.729798 3.476116 3.111952 4.046771 17 H 4.935667 2.769671 3.556002 3.320406 4.370175 18 H 4.487644 3.767938 4.395841 4.184851 5.069460 19 C 5.448909 2.326680 3.216097 2.326595 3.216266 20 H 5.772763 3.000958 3.960897 3.000940 3.960922 21 H 6.331954 3.064023 3.755085 3.063853 3.755348 22 O 5.112669 1.418505 2.057698 2.319786 3.274333 23 O 4.504218 2.319833 3.274109 1.418372 2.057727 11 12 13 14 15 11 H 0.000000 12 H 4.853695 0.000000 13 C 2.200553 3.510759 0.000000 14 H 2.479684 4.170533 1.109748 0.000000 15 H 2.578506 4.214482 1.107953 1.768907 0.000000 16 C 3.510732 2.200546 1.541695 2.191693 2.181094 17 H 4.170824 2.479729 2.191687 2.316918 2.903845 18 H 4.214172 2.578376 2.181088 2.904238 2.289430 19 C 4.107721 4.106752 3.338456 2.753196 4.358980 20 H 4.232917 4.232142 3.023203 2.273379 3.892882 21 H 4.970106 4.969097 4.414268 3.751518 5.419406 22 O 4.458169 2.927318 3.492007 3.345645 4.560956 23 O 2.928330 4.457276 2.933327 2.408069 3.933496 16 17 18 19 20 16 C 0.000000 17 H 1.109734 0.000000 18 H 1.107949 1.768910 0.000000 19 C 3.338247 2.753246 4.358949 0.000000 20 H 3.023035 2.273286 3.893028 1.097807 0.000000 21 H 4.414080 3.751608 5.419404 1.098324 1.860423 22 O 2.933225 2.408409 3.933371 1.450307 2.082615 23 O 3.491713 3.345625 4.560791 1.450351 2.082609 21 22 23 21 H 0.000000 22 O 2.073719 0.000000 23 O 2.073745 2.327945 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096793 1.1066462 1.0304788 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7781884193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= -0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168032374047E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.89D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.84D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.11D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.09D-08 Max=5.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=7.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005345297 -0.010189858 -0.006522810 2 6 -0.040929015 -0.008414596 -0.016331757 3 6 -0.040914359 0.008409033 -0.016308928 4 6 0.005342272 0.010202928 -0.006511627 5 1 0.001746032 0.000624564 0.001979039 6 1 0.001747301 -0.000624498 0.001978297 7 6 0.033005649 0.018523577 0.023822720 8 1 -0.003054124 -0.001979272 -0.002300652 9 6 0.032999984 -0.018538863 0.023797827 10 1 -0.003056587 0.001979547 -0.002303630 11 1 0.000131721 0.000188978 -0.000093650 12 1 0.000136616 -0.000188067 -0.000091080 13 6 0.001358438 -0.000226772 0.001894842 14 1 0.000163144 0.000169746 0.000772435 15 1 0.000444405 -0.000223571 -0.000488035 16 6 0.001357369 0.000226976 0.001888392 17 1 0.000163479 -0.000170453 0.000771436 18 1 0.000443987 0.000224869 -0.000489251 19 6 0.002563128 0.000002861 -0.001511003 20 1 0.000026108 -0.000000075 -0.000079349 21 1 0.000222608 0.000000193 -0.000185890 22 8 0.000379022 -0.001218021 -0.001840366 23 8 0.000377526 0.001220773 -0.001846961 ------------------------------------------------------------------- Cartesian Forces: Max 0.040929015 RMS 0.011070654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017992 at pt 19 Maximum DWI gradient std dev = 0.006550645 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.77319 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051946 0.683621 -0.693955 2 6 0 1.045734 1.341033 0.095223 3 6 0 1.047085 -1.341086 0.094142 4 6 0 2.052493 -0.682110 -0.694569 5 1 0 2.670536 1.261335 -1.372585 6 1 0 2.671500 -1.258677 -1.373819 7 6 0 -0.554507 0.731663 -0.937123 8 1 0 -0.410864 1.384457 -1.785117 9 6 0 -0.554508 -0.730631 -0.938116 10 1 0 -0.410045 -1.382649 -1.786471 11 1 0 0.957205 -2.425883 0.024100 12 1 0 0.955489 2.425931 0.026548 13 6 0 0.725183 -0.771711 1.456776 14 1 0 -0.265608 -1.158776 1.774122 15 1 0 1.449707 -1.146939 2.205224 16 6 0 0.724817 0.770137 1.457548 17 1 0 -0.265959 1.156414 1.775842 18 1 0 1.449615 1.144952 2.205931 19 6 0 -2.337844 -0.000515 0.376092 20 1 0 -2.198567 -0.001157 1.465141 21 1 0 -3.379596 -0.000501 0.027944 22 8 0 -1.677407 1.163481 -0.180756 23 8 0 -1.676998 -1.163686 -0.182110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437865 0.000000 3 C 2.393801 2.682120 0.000000 4 C 1.365731 2.393834 1.437762 0.000000 5 H 1.084871 2.191071 3.399924 2.149107 0.000000 6 H 2.149088 3.399954 2.190987 1.084887 2.520013 7 C 2.618212 1.999460 2.815119 2.975573 3.297132 8 H 2.783386 2.378916 3.617433 3.395308 3.111328 9 C 2.975454 2.814312 2.000828 2.618802 3.815443 10 H 3.394770 3.616422 2.379425 2.783361 4.080679 11 H 3.373882 3.768627 1.090765 2.181029 4.299048 12 H 2.181052 1.090809 3.768737 3.373921 2.501048 13 C 2.916151 2.533824 1.511483 2.529439 3.990358 14 H 3.854463 3.284411 2.139797 3.419830 4.937574 15 H 3.481218 3.287142 2.157884 2.998035 4.482290 16 C 2.529372 1.511568 2.533771 2.916050 3.469402 17 H 3.419959 2.139884 3.284770 3.854649 4.306577 18 H 2.997494 2.157928 3.286650 3.480591 3.782852 19 C 4.569825 3.650649 3.651626 4.570114 5.452890 20 H 4.816376 3.768771 3.769524 4.816592 5.775356 21 H 5.521849 4.624693 4.625696 5.522156 6.337019 22 O 3.794959 2.742843 3.710968 4.193133 4.509395 23 O 4.192798 3.709960 2.743796 3.795212 5.118497 6 7 8 9 10 6 H 0.000000 7 C 3.815662 0.000000 8 H 4.081212 1.079753 0.000000 9 C 3.297848 1.462294 2.282902 0.000000 10 H 3.111523 2.283107 2.767107 1.079677 0.000000 11 H 2.501071 3.630333 4.434363 2.466783 2.497174 12 H 4.299076 2.465622 2.496741 3.629676 4.433622 13 C 3.469518 3.102981 4.055803 2.715659 3.490077 14 H 4.306520 3.317842 4.376907 2.760979 3.570546 15 H 3.783492 4.173771 5.078633 3.751104 4.409973 16 C 3.990275 2.715253 3.490277 3.102931 4.055374 17 H 4.937783 2.761133 3.571195 3.318097 4.376948 18 H 4.481634 3.750480 4.409899 4.173650 5.078029 19 C 5.453319 2.332576 3.209708 2.332487 3.209887 20 H 5.775691 3.001805 3.959797 3.001784 3.959837 21 H 6.337485 3.073850 3.744152 3.073676 3.744418 22 O 5.118910 1.421078 2.055952 2.328552 3.266084 23 O 4.509837 2.328601 3.265848 1.420939 2.055988 11 12 13 14 15 11 H 0.000000 12 H 4.851814 0.000000 13 C 2.200608 3.510485 0.000000 14 H 2.482621 4.170756 1.110042 0.000000 15 H 2.575957 4.213820 1.107207 1.768699 0.000000 16 C 3.510458 2.200596 1.541848 2.191315 2.181666 17 H 4.171041 2.482667 2.191309 2.315191 2.904018 18 H 4.213515 2.575806 2.181658 2.904412 2.291891 19 C 4.106538 4.105589 3.338376 2.755035 4.359536 20 H 4.232587 4.231828 3.023597 2.274177 3.894926 21 H 4.968937 4.967951 4.414243 3.753354 5.420059 22 O 4.457205 2.927268 3.492695 3.347776 4.561775 23 O 2.928257 4.456330 2.934291 2.412238 3.933946 16 17 18 19 20 16 C 0.000000 17 H 1.110027 0.000000 18 H 1.107202 1.768701 0.000000 19 C 3.338165 2.755085 4.359501 0.000000 20 H 3.023429 2.274088 3.895069 1.097919 0.000000 21 H 4.414053 3.753443 5.420053 1.098388 1.860206 22 O 2.934185 2.412574 3.933814 1.449532 2.082538 23 O 3.492401 3.347757 4.561607 1.449577 2.082533 21 22 23 21 H 0.000000 22 O 2.072645 0.000000 23 O 2.072670 2.327167 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131496 1.1097644 1.0328859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9399526815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245337593980E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.39D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.11D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005249400 -0.009497681 -0.006921963 2 6 -0.047951660 -0.010484574 -0.020493589 3 6 -0.047944942 0.010483024 -0.020471702 4 6 0.005249567 0.009512112 -0.006911058 5 1 0.002085210 0.000783584 0.002461589 6 1 0.002086990 -0.000783616 0.002460872 7 6 0.039053339 0.020258644 0.028637917 8 1 -0.003251490 -0.002446012 -0.002307308 9 6 0.039056151 -0.020281466 0.028613951 10 1 -0.003256342 0.002446948 -0.002311429 11 1 0.000004529 0.000291372 -0.000167845 12 1 0.000010452 -0.000290370 -0.000164723 13 6 0.001310137 -0.000175229 0.001888567 14 1 0.000232824 0.000214630 0.001035621 15 1 0.000628024 -0.000324590 -0.000764734 16 6 0.001308247 0.000176100 0.001879602 17 1 0.000233378 -0.000215389 0.001034448 18 1 0.000627494 0.000326455 -0.000766336 19 6 0.003340146 0.000002520 -0.001930788 20 1 0.000033020 -0.000000130 -0.000101212 21 1 0.000287173 0.000000326 -0.000243370 22 8 0.000805591 -0.001494790 -0.002225448 23 8 0.000802762 0.001498131 -0.002231063 ------------------------------------------------------------------- Cartesian Forces: Max 0.047951660 RMS 0.012972417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015304 at pt 45 Maximum DWI gradient std dev = 0.004548146 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.03090 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053622 0.680586 -0.696274 2 6 0 1.028761 1.337214 0.087754 3 6 0 1.030112 -1.337267 0.086679 4 6 0 2.054170 -0.679070 -0.696884 5 1 0 2.679443 1.264788 -1.361991 6 1 0 2.680415 -1.262130 -1.363227 7 6 0 -0.540635 0.738547 -0.926829 8 1 0 -0.423734 1.374236 -1.794407 9 6 0 -0.540633 -0.737524 -0.927829 10 1 0 -0.422939 -1.372422 -1.795779 11 1 0 0.956824 -2.424575 0.023239 12 1 0 0.955134 2.424627 0.025700 13 6 0 0.725591 -0.771757 1.457370 14 1 0 -0.264525 -1.157867 1.778759 15 1 0 1.452615 -1.148432 2.201564 16 6 0 0.725225 0.770182 1.458138 17 1 0 -0.264874 1.155502 1.780474 18 1 0 1.452520 1.146453 2.202265 19 6 0 -2.336600 -0.000514 0.375382 20 1 0 -2.198414 -0.001157 1.464694 21 1 0 -3.378319 -0.000499 0.026866 22 8 0 -1.677135 1.163075 -0.181355 23 8 0 -1.676727 -1.163279 -0.182710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447826 0.000000 3 C 2.394226 2.674481 0.000000 4 C 1.359656 2.394268 1.447718 0.000000 5 H 1.084492 2.198126 3.404354 2.147537 0.000000 6 H 2.147519 3.404393 2.198039 1.084508 2.526918 7 C 2.605127 1.962341 2.793465 2.965724 3.291686 8 H 2.797202 2.377738 3.606161 3.400092 3.135071 9 C 2.965605 2.792658 1.963711 2.605716 3.816627 10 H 3.399575 3.605170 2.378285 2.797208 4.094853 11 H 3.370859 3.763029 1.091620 2.183926 4.300892 12 H 2.183943 1.091669 3.763136 3.370896 2.498831 13 C 2.917387 2.532886 1.513713 2.532690 3.989216 14 H 3.857396 3.279865 2.138084 3.425551 4.939688 15 H 3.479078 3.290331 2.164926 2.997194 4.475228 16 C 2.532619 1.513807 2.532824 2.917284 3.466516 17 H 3.425675 2.138179 3.280218 3.857580 4.307671 18 H 2.996645 2.164975 3.289832 3.478444 3.771374 19 C 4.570164 3.632891 3.633869 4.570454 5.457118 20 H 4.818130 3.755244 3.755995 4.818346 5.778084 21 H 5.522029 4.606033 4.607037 5.522337 6.342426 22 O 3.796905 2.724815 3.694961 4.193077 4.514866 23 O 4.192743 3.693952 2.725769 3.797160 5.124688 6 7 8 9 10 6 H 0.000000 7 C 3.816846 0.000000 8 H 4.095373 1.081876 0.000000 9 C 3.292406 1.476071 2.285640 0.000000 10 H 3.135295 2.285851 2.746658 1.081797 0.000000 11 H 2.498866 3.626341 4.431787 2.448071 2.513880 12 H 4.300918 2.446937 2.513441 3.625705 4.431078 13 C 3.466637 3.093339 4.062054 2.700679 3.501841 14 H 4.307624 3.315543 4.382283 2.752915 3.584473 15 H 3.772023 4.161800 5.084518 3.732960 4.421157 16 C 3.989131 2.700272 3.502004 3.093285 4.061651 17 H 4.939892 2.753068 3.585087 3.315795 4.382347 18 H 4.474565 3.732329 4.421040 4.161672 5.083938 19 C 5.457552 2.338259 3.202651 2.338169 3.202837 20 H 5.778423 3.002462 3.957643 3.002439 3.957697 21 H 6.342897 3.083534 3.733163 3.083360 3.733428 22 O 5.125103 1.423934 2.053664 2.336907 3.257010 23 O 4.515316 2.336956 3.256768 1.423790 2.053708 11 12 13 14 15 11 H 0.000000 12 H 4.849203 0.000000 13 C 2.200457 3.509877 0.000000 14 H 2.485578 4.170737 1.110272 0.000000 15 H 2.572830 4.212912 1.106469 1.768453 0.000000 16 C 3.509850 2.200438 1.541939 2.190839 2.182398 17 H 4.171016 2.485625 2.190832 2.313370 2.904342 18 H 4.212613 2.572656 2.182389 2.904736 2.294885 19 C 4.104475 4.103547 3.338043 2.757250 4.360139 20 H 4.231581 4.230839 3.023853 2.275201 3.897337 21 H 4.966853 4.965889 4.413985 3.755575 5.420792 22 O 4.455427 2.926299 3.493148 3.350266 4.562533 23 O 2.927264 4.454571 2.935010 2.416962 3.934179 16 17 18 19 20 16 C 0.000000 17 H 1.110256 0.000000 18 H 1.106464 1.768455 0.000000 19 C 3.337830 2.757300 4.360100 0.000000 20 H 3.023685 2.275116 3.897479 1.098043 0.000000 21 H 4.413793 3.755665 5.420781 1.098473 1.859980 22 O 2.934900 2.417294 3.934039 1.448720 2.082462 23 O 3.492854 3.350249 4.562363 1.448765 2.082457 21 22 23 21 H 0.000000 22 O 2.071543 0.000000 23 O 2.071569 2.326354 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170631 1.1131203 1.0354114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1313062180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331990934069E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.10D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004513908 -0.007971522 -0.006689506 2 6 -0.051983364 -0.012069279 -0.023657192 3 6 -0.051990554 0.012074017 -0.023640899 4 6 0.004517413 0.007986192 -0.006679656 5 1 0.002279254 0.000895566 0.002836007 6 1 0.002281481 -0.000895722 0.002835434 7 6 0.042698985 0.020293554 0.031861081 8 1 -0.003106221 -0.002767975 -0.002031197 9 6 0.042714440 -0.020324753 0.031842880 10 1 -0.003112882 0.002769581 -0.002035802 11 1 -0.000198670 0.000405716 -0.000263977 12 1 -0.000192133 -0.000404648 -0.000260593 13 6 0.001066238 -0.000095978 0.001582423 14 1 0.000310746 0.000236648 0.001273882 15 1 0.000815802 -0.000416650 -0.001069978 16 6 0.001063778 0.000097658 0.001571434 17 1 0.000311443 -0.000237415 0.001272372 18 1 0.000815041 0.000419053 -0.001071739 19 6 0.004030311 0.000002044 -0.002270542 20 1 0.000043835 -0.000000142 -0.000120106 21 1 0.000344767 0.000000408 -0.000291067 22 8 0.001390314 -0.001692312 -0.002494440 23 8 0.001386068 0.001695959 -0.002498818 ------------------------------------------------------------------- Cartesian Forces: Max 0.051990554 RMS 0.014093140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011007 at pt 45 Maximum DWI gradient std dev = 0.003263279 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.28861 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054907 0.678264 -0.698324 2 6 0 1.011813 1.333174 0.079840 3 6 0 1.013159 -1.333225 0.078770 4 6 0 2.055455 -0.676743 -0.698931 5 1 0 2.688367 1.268394 -1.350734 6 1 0 2.689349 -1.265736 -1.351972 7 6 0 -0.526678 0.744880 -0.916292 8 1 0 -0.434894 1.363577 -1.801761 9 6 0 -0.526670 -0.743869 -0.917296 10 1 0 -0.434126 -1.361757 -1.803151 11 1 0 0.955615 -2.422903 0.022037 12 1 0 0.953950 2.422960 0.024512 13 6 0 0.725881 -0.771773 1.457797 14 1 0 -0.263202 -1.156968 1.783983 15 1 0 1.456067 -1.150161 2.196942 16 6 0 0.725514 0.770199 1.458562 17 1 0 -0.263549 1.154601 1.785691 18 1 0 1.455968 1.148192 2.197635 19 6 0 -2.335219 -0.000514 0.374615 20 1 0 -2.198222 -0.001158 1.464208 21 1 0 -3.376909 -0.000498 0.025685 22 8 0 -1.676724 1.162653 -0.181973 23 8 0 -1.676317 -1.162857 -0.183329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456878 0.000000 3 C 2.394828 2.666400 0.000000 4 C 1.355007 2.394878 1.456766 0.000000 5 H 1.084050 2.204898 3.408552 2.146854 0.000000 6 H 2.146837 3.408600 2.204810 1.084065 2.534130 7 C 2.591626 1.924922 2.771240 2.955617 3.286232 8 H 2.808262 2.373670 3.592492 3.403084 3.157095 9 C 2.955494 2.770436 1.926282 2.592211 3.817529 10 H 3.402589 3.591525 2.374253 2.808303 4.107595 11 H 3.368174 3.756942 1.092669 2.185982 4.302627 12 H 2.185992 1.092722 3.757043 3.368210 2.496503 13 C 2.918523 2.532059 1.516402 2.535404 3.987666 14 H 3.860512 3.275756 2.137268 3.430984 4.941719 15 H 3.476249 3.293392 2.171712 2.994907 4.466987 16 C 2.535330 1.516503 2.531988 2.918418 3.463111 17 H 3.431102 2.137372 3.276102 3.860692 4.308586 18 H 2.994351 2.171761 3.292887 3.475610 3.758215 19 C 4.570026 3.615002 3.615976 4.570318 5.461078 20 H 4.819466 3.741822 3.742567 4.819684 5.780520 21 H 5.521732 4.587209 4.588210 5.522042 6.347613 22 O 3.798200 2.706632 3.678705 4.192826 4.520089 23 O 4.192491 3.677699 2.707583 3.798457 5.130720 6 7 8 9 10 6 H 0.000000 7 C 3.817751 0.000000 8 H 4.108100 1.084097 0.000000 9 C 3.286953 1.488749 2.287362 0.000000 10 H 3.157353 2.287577 2.725334 1.084016 0.000000 11 H 2.496552 3.621119 4.426870 2.428718 2.527593 12 H 4.302650 2.427616 2.527143 3.620502 4.426193 13 C 3.463237 3.083089 4.065936 2.685280 3.511052 14 H 4.308550 3.313296 4.386364 2.745355 3.597038 15 H 3.758874 4.149058 5.087655 3.714134 4.429260 16 C 3.987579 2.684876 3.511175 3.083029 4.065560 17 H 4.941919 2.745509 3.597616 3.313542 4.386450 18 H 4.466317 3.713501 4.429099 4.148921 5.087101 19 C 5.461517 2.343688 3.195089 2.343600 3.195278 20 H 5.780863 3.002900 3.954539 3.002876 3.954605 21 H 6.348090 3.093012 3.722326 3.092843 3.722585 22 O 5.131137 1.427012 2.050908 2.344813 3.247293 23 O 4.520548 2.344859 3.247048 1.426867 2.050957 11 12 13 14 15 11 H 0.000000 12 H 4.845863 0.000000 13 C 2.200094 3.508937 0.000000 14 H 2.488485 4.170501 1.110431 0.000000 15 H 2.569150 4.211741 1.105750 1.768182 0.000000 16 C 3.508910 2.200068 1.541972 2.190304 2.183276 17 H 4.170775 2.488531 2.190297 2.311570 2.904846 18 H 4.211448 2.568953 2.183266 2.905240 2.298352 19 C 4.101447 4.100540 3.337433 2.759884 4.360781 20 H 4.229821 4.229096 3.023948 2.276500 3.900119 21 H 4.963750 4.962810 4.413467 3.758218 5.421598 22 O 4.452756 2.924287 3.493331 3.353158 4.563192 23 O 2.925228 4.451919 2.935438 2.422240 3.934168 16 17 18 19 20 16 C 0.000000 17 H 1.110415 0.000000 18 H 1.105745 1.768185 0.000000 19 C 3.337218 2.759936 4.360737 0.000000 20 H 3.023781 2.276420 3.900259 1.098172 0.000000 21 H 4.413273 3.758309 5.421582 1.098576 1.859745 22 O 2.935324 2.422568 3.934019 1.447882 2.082385 23 O 3.493036 3.353143 4.563020 1.447927 2.082380 21 22 23 21 H 0.000000 22 O 2.070427 0.000000 23 O 2.070453 2.325510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214533 1.1167253 1.0380678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3542034437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423821114846E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-05 Max=9.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.48D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003468458 -0.006323066 -0.006123313 2 6 -0.053933276 -0.013180446 -0.025873024 3 6 -0.053958766 0.013193074 -0.025866086 4 6 0.003474465 0.006337339 -0.006114606 5 1 0.002364805 0.000967957 0.003125890 6 1 0.002367372 -0.000968269 0.003125558 7 6 0.044541451 0.019360653 0.033866347 8 1 -0.002746841 -0.002955698 -0.001620155 9 6 0.044572077 -0.019400735 0.033857223 10 1 -0.002754553 0.002957802 -0.001624559 11 1 -0.000438850 0.000513190 -0.000369174 12 1 -0.000431929 -0.000511990 -0.000365675 13 6 0.000727499 -0.000012108 0.001072680 14 1 0.000393014 0.000235805 0.001476742 15 1 0.000996306 -0.000490969 -0.001377218 16 6 0.000724820 0.000014732 0.001060453 17 1 0.000393779 -0.000236532 0.001474771 18 1 0.000995204 0.000493829 -0.001378889 19 6 0.004633266 0.000001503 -0.002532170 20 1 0.000058321 -0.000000123 -0.000135974 21 1 0.000395988 0.000000436 -0.000330329 22 8 0.002081341 -0.001824268 -0.002672727 23 8 0.002076050 0.001827884 -0.002675766 ------------------------------------------------------------------- Cartesian Forces: Max 0.053958766 RMS 0.014667632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007977 at pt 45 Maximum DWI gradient std dev = 0.002428784 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.54632 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055810 0.676498 -0.700118 2 6 0 0.994910 1.328955 0.071560 3 6 0 0.996245 -1.329000 0.070490 4 6 0 2.056361 -0.674973 -0.700723 5 1 0 2.697240 1.272121 -1.338798 6 1 0 2.698231 -1.269465 -1.340037 7 6 0 -0.512704 0.750683 -0.905541 8 1 0 -0.444221 1.352653 -1.807266 9 6 0 -0.512684 -0.749685 -0.906546 10 1 0 -0.443482 -1.350825 -1.808673 11 1 0 0.953525 -2.420894 0.020473 12 1 0 0.951886 2.420956 0.022961 13 6 0 0.726052 -0.771763 1.458035 14 1 0 -0.261607 -1.156132 1.789765 15 1 0 1.460082 -1.152086 2.191318 16 6 0 0.725684 0.770191 1.458796 17 1 0 -0.261950 1.153762 1.791465 18 1 0 1.459979 1.150128 2.192006 19 6 0 -2.333696 -0.000514 0.373796 20 1 0 -2.197973 -0.001158 1.463680 21 1 0 -3.375353 -0.000496 0.024400 22 8 0 -1.676154 1.162217 -0.182610 23 8 0 -1.675749 -1.162420 -0.183966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465161 0.000000 3 C 2.395525 2.657956 0.000000 4 C 1.351472 2.395585 1.465048 0.000000 5 H 1.083564 2.211395 3.412522 2.146868 0.000000 6 H 2.146852 3.412579 2.211309 1.083578 2.541586 7 C 2.577783 1.887333 2.748572 2.945258 3.280754 8 H 2.816579 2.366780 3.576615 3.404205 3.177219 9 C 2.945127 2.747777 1.888670 2.578359 3.818134 10 H 3.403732 3.575677 2.367392 2.816654 4.118829 11 H 3.365727 3.750425 1.093873 2.187375 4.304244 12 H 2.187378 1.093928 3.750520 3.365763 2.494087 13 C 2.919477 2.531326 1.519473 2.537582 3.985639 14 H 3.863738 3.272112 2.137284 3.436134 4.943591 15 H 3.472610 3.296259 2.178154 2.991168 4.457472 16 C 2.537504 1.519580 2.531245 2.919370 3.459118 17 H 3.436245 2.137396 3.272449 3.863915 4.309218 18 H 2.990606 2.178201 3.295749 3.471966 3.743298 19 C 4.569398 3.597006 3.597969 4.569692 5.464695 20 H 4.820365 3.728498 3.729233 4.820583 5.782580 21 H 5.520940 4.568245 4.569236 5.521253 6.352499 22 O 3.798854 2.688306 3.662232 4.192299 4.524978 23 O 4.191964 3.661237 2.689246 3.799116 5.136502 6 7 8 9 10 6 H 0.000000 7 C 3.818362 0.000000 8 H 4.119321 1.086354 0.000000 9 C 3.281472 1.500369 2.288189 0.000000 10 H 3.177514 2.288400 2.703478 1.086273 0.000000 11 H 2.494148 3.614724 4.419726 2.408749 2.538198 12 H 4.304264 2.407686 2.537739 3.614127 4.419079 13 C 3.459249 3.072272 4.067539 2.669494 3.517741 14 H 4.309193 3.311143 4.389304 2.738309 3.608287 15 H 3.743963 4.135572 5.088100 3.694658 4.434296 16 C 3.985550 2.669096 3.517826 3.072202 4.067187 17 H 4.943785 2.738465 3.608829 3.311381 4.389408 18 H 4.456796 3.694027 4.434092 4.135423 5.087569 19 C 5.465140 2.348832 3.187195 2.348749 3.187385 20 H 5.782928 3.003100 3.950638 3.003076 3.950713 21 H 6.352983 3.102228 3.711812 3.102067 3.712063 22 O 5.136921 1.430246 2.047788 2.352258 3.237119 23 O 4.525446 2.352298 3.236875 1.430102 2.047840 11 12 13 14 15 11 H 0.000000 12 H 4.841851 0.000000 13 C 2.199536 3.507691 0.000000 14 H 2.491297 4.170099 1.110519 0.000000 15 H 2.564965 4.210305 1.105057 1.767901 0.000000 16 C 3.507664 2.199504 1.541954 2.189749 2.184280 17 H 4.170367 2.491342 2.189743 2.309895 2.905549 18 H 4.210018 2.564746 2.184269 2.905941 2.302215 19 C 4.097426 4.096542 3.336534 2.762965 4.361452 20 H 4.227282 4.226574 3.023870 2.278116 3.903263 21 H 4.959589 4.958672 4.412673 3.761306 5.422465 22 O 4.449173 2.921178 3.493220 3.356479 4.563717 23 O 2.922094 4.448355 2.935545 2.428055 3.933893 16 17 18 19 20 16 C 0.000000 17 H 1.110503 0.000000 18 H 1.105052 1.767905 0.000000 19 C 3.336318 2.763018 4.361403 0.000000 20 H 3.023702 2.278041 3.903401 1.098302 0.000000 21 H 4.412477 3.761397 5.422443 1.098693 1.859503 22 O 2.935425 2.428377 3.933736 1.447028 2.082308 23 O 3.492925 3.356464 4.563542 1.447073 2.082303 21 22 23 21 H 0.000000 22 O 2.069307 0.000000 23 O 2.069333 2.324637 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263250 1.1205820 1.0408600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6091565578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517879809034E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.75D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.86D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002307471 -0.004860204 -0.005397470 2 6 -0.054351598 -0.013829848 -0.027194942 3 6 -0.054398754 0.013851543 -0.027200377 4 6 0.002314692 0.004873773 -0.005389761 5 1 0.002369326 0.001007687 0.003347572 6 1 0.002372093 -0.001008196 0.003347561 7 6 0.044965534 0.017903999 0.034882538 8 1 -0.002271366 -0.003029566 -0.001171172 9 6 0.045012868 -0.017953177 0.034884886 10 1 -0.002279339 0.003031871 -0.001174779 11 1 -0.000686107 0.000601458 -0.000473696 12 1 -0.000678920 -0.000600017 -0.000470144 13 6 0.000361525 0.000064327 0.000438378 14 1 0.000476380 0.000215109 0.001638730 15 1 0.001161110 -0.000543345 -0.001668169 16 6 0.000359035 -0.000060645 0.000425867 17 1 0.000477133 -0.000215756 0.001636206 18 1 0.001159583 0.000546549 -0.001669481 19 6 0.005151314 0.000000916 -0.002721393 20 1 0.000075845 -0.000000077 -0.000148958 21 1 0.000441589 0.000000408 -0.000362574 22 8 0.002833174 -0.001900627 -0.002778583 23 8 0.002827412 0.001903819 -0.002780239 ------------------------------------------------------------------- Cartesian Forces: Max 0.054398754 RMS 0.014829691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006234 at pt 45 Maximum DWI gradient std dev = 0.001907253 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 1.80404 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056346 0.675154 -0.701674 2 6 0 0.978063 1.324599 0.062993 3 6 0 0.979380 -1.324636 0.061919 4 6 0 2.056899 -0.673625 -0.702276 5 1 0 2.706017 1.275948 -1.326144 6 1 0 2.707019 -1.273294 -1.327383 7 6 0 -0.498777 0.755989 -0.894606 8 1 0 -0.451689 1.341593 -1.811086 9 6 0 -0.498739 -0.755008 -0.895609 10 1 0 -0.450979 -1.339756 -1.812504 11 1 0 0.950539 -2.418595 0.018533 12 1 0 0.948927 2.418663 0.021034 13 6 0 0.726110 -0.771732 1.458063 14 1 0 -0.259707 -1.155403 1.796076 15 1 0 1.464679 -1.154166 2.184666 16 6 0 0.725741 0.770161 1.458821 17 1 0 -0.260048 1.153031 1.797766 18 1 0 1.464569 1.152221 2.185351 19 6 0 -2.332024 -0.000513 0.372929 20 1 0 -2.197655 -0.001158 1.463110 21 1 0 -3.373637 -0.000495 0.023005 22 8 0 -1.675405 1.161769 -0.183264 23 8 0 -1.675000 -1.161972 -0.184620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472816 0.000000 3 C 2.396266 2.649236 0.000000 4 C 1.348779 2.396335 1.472703 0.000000 5 H 1.083046 2.217632 3.416289 2.147417 0.000000 6 H 2.147402 3.416355 2.217550 1.083060 2.549243 7 C 2.563672 1.849695 2.725599 2.934666 3.275254 8 H 2.822264 2.357255 3.558775 3.403465 3.195401 9 C 2.934524 2.724817 1.850993 2.564232 3.818456 10 H 3.403011 3.557870 2.357884 2.822373 4.128569 11 H 3.363449 3.743559 1.095198 2.188268 4.305753 12 H 2.188266 1.095256 3.743646 3.363483 2.491596 13 C 2.920183 2.530673 1.522849 2.539230 3.983069 14 H 3.867014 3.268955 2.138056 3.441008 4.945225 15 H 3.468060 3.298874 2.184178 2.985981 4.446591 16 C 2.539148 1.522959 2.530581 2.920075 3.454467 17 H 3.441111 2.138175 3.269279 3.867186 4.309462 18 H 2.985415 2.184217 3.298362 3.467413 3.726540 19 C 4.568269 3.578919 3.579864 4.568565 5.467912 20 H 4.820810 3.715259 3.715977 4.821031 5.784198 21 H 5.519636 4.549151 4.550124 5.519951 6.357020 22 O 3.798882 2.669841 3.645574 4.191436 4.529466 23 O 4.191100 3.644598 2.670764 3.799147 5.141969 6 7 8 9 10 6 H 0.000000 7 C 3.818693 0.000000 8 H 4.129048 1.088616 0.000000 9 C 3.275963 1.510997 2.288240 0.000000 10 H 3.195733 2.288443 2.681350 1.088536 0.000000 11 H 2.491671 3.607260 4.410528 2.388218 2.545750 12 H 4.305771 2.387201 2.545284 3.606682 4.409911 13 C 3.454602 3.060937 4.067024 2.653358 3.522045 14 H 4.309450 3.309131 4.391294 2.731780 3.618346 15 H 3.727210 4.121380 5.085992 3.674566 4.436391 16 C 3.982976 2.652973 3.522097 3.060854 4.066693 17 H 4.945412 2.731941 3.618852 3.309358 4.391412 18 H 4.445908 3.673944 4.436148 4.121215 5.085481 19 C 5.468362 2.353664 3.179123 2.353589 3.179311 20 H 5.784549 3.003046 3.946104 3.003025 3.946184 21 H 6.357511 3.111125 3.701739 3.110977 3.701979 22 O 5.142390 1.433568 2.044412 2.359239 3.226650 23 O 4.529944 2.359270 3.226409 1.433427 2.044466 11 12 13 14 15 11 H 0.000000 12 H 4.837259 0.000000 13 C 2.198812 3.506183 0.000000 14 H 2.493995 4.169595 1.110537 0.000000 15 H 2.560323 4.208612 1.104397 1.767629 0.000000 16 C 3.506155 2.198773 1.541893 2.189212 2.185386 17 H 4.169857 2.494037 2.189205 2.308435 2.906464 18 H 4.208331 2.560084 2.185375 2.906853 2.306387 19 C 4.092424 4.091563 3.335338 2.766517 4.362139 20 H 4.223971 4.223281 3.023609 2.280086 3.906759 21 H 4.954364 4.953473 4.411590 3.764858 5.423379 22 O 4.444694 2.916957 3.492800 3.360249 4.564074 23 O 2.917847 4.443899 2.935307 2.434390 3.933340 16 17 18 19 20 16 C 0.000000 17 H 1.110520 0.000000 18 H 1.104392 1.767633 0.000000 19 C 3.335120 2.766570 4.362085 0.000000 20 H 3.023442 2.280015 3.906892 1.098431 0.000000 21 H 4.411392 3.764948 5.423350 1.098820 1.859256 22 O 2.935183 2.434705 3.933174 1.446167 2.082232 23 O 3.492505 3.360236 4.563896 1.446211 2.082227 21 22 23 21 H 0.000000 22 O 2.068187 0.000000 23 O 2.068213 2.323741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316647 1.1246900 1.0437891 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8958787921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611867369931E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.97D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134964 -0.003666320 -0.004601779 2 6 -0.053525640 -0.014024500 -0.027664050 3 6 -0.053596895 0.014056114 -0.027684151 4 6 0.001141921 0.003679070 -0.004594926 5 1 0.002311648 0.001020247 0.003509921 6 1 0.002314447 -0.001021005 0.003510297 7 6 0.044190473 0.016160075 0.035024567 8 1 -0.001750734 -0.003011432 -0.000743168 9 6 0.044255308 -0.016218275 0.035040160 10 1 -0.001758258 0.003013587 -0.000745529 11 1 -0.000919064 0.000662815 -0.000570145 12 1 -0.000911647 -0.000661005 -0.000566542 13 6 0.000011348 0.000127907 -0.000257681 14 1 0.000558012 0.000178667 0.001757643 15 1 0.001304391 -0.000572304 -0.001929782 16 6 0.000009510 -0.000123065 -0.000269441 17 1 0.000558675 -0.000179206 0.001754507 18 1 0.001302367 0.000575719 -0.001930458 19 6 0.005586505 0.000000276 -0.002844896 20 1 0.000095728 -0.000000011 -0.000159218 21 1 0.000481870 0.000000326 -0.000388759 22 8 0.003605325 -0.001926924 -0.002823172 23 8 0.003599746 0.001929246 -0.002823399 ------------------------------------------------------------------- Cartesian Forces: Max 0.053596895 RMS 0.014645137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010724929 Current lowest Hessian eigenvalue = 0.0006210540 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005348 at pt 67 Maximum DWI gradient std dev = 0.001580785 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.06177 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056525 0.674123 -0.703004 2 6 0 0.961280 1.320154 0.054212 3 6 0 0.962570 -1.320180 0.053129 4 6 0 2.057079 -0.672590 -0.703604 5 1 0 2.714680 1.279868 -1.312699 6 1 0 2.715692 -1.277217 -1.313936 7 6 0 -0.484956 0.760831 -0.883515 8 1 0 -0.457347 1.330470 -1.813423 9 6 0 -0.484895 -0.759869 -0.884510 10 1 0 -0.456664 -1.328627 -1.814849 11 1 0 0.946655 -2.416062 0.016208 12 1 0 0.945072 2.416138 0.018723 13 6 0 0.726064 -0.771682 1.457867 14 1 0 -0.257467 -1.154821 1.802901 15 1 0 1.469880 -1.156360 2.176950 16 6 0 0.725695 0.770112 1.458621 17 1 0 -0.257806 1.152447 1.804577 18 1 0 1.469761 1.154427 2.177633 19 6 0 -2.330188 -0.000513 0.372012 20 1 0 -2.197251 -0.001158 1.462493 21 1 0 -3.371742 -0.000494 0.021491 22 8 0 -1.674455 1.161311 -0.183937 23 8 0 -1.674052 -1.161513 -0.185293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479964 0.000000 3 C 2.397023 2.640334 0.000000 4 C 1.346713 2.397100 1.479855 0.000000 5 H 1.082508 2.223619 3.419886 2.148377 0.000000 6 H 2.148364 3.419960 2.223544 1.082520 2.557086 7 C 2.549358 1.812118 2.702450 2.923869 3.269750 8 H 2.825486 2.345351 3.539227 3.400925 3.211704 9 C 2.923712 2.701687 1.813358 2.549898 3.818527 10 H 3.400488 3.538360 2.345983 2.825624 4.136885 11 H 3.361297 3.736437 1.096619 2.188805 4.307180 12 H 2.188797 1.096678 3.736517 3.361333 2.489037 13 C 2.920589 2.530089 1.526458 2.540350 3.979885 14 H 3.870292 3.266306 2.139518 3.445612 4.946547 15 H 3.462507 3.301183 2.189706 2.979333 4.434228 16 C 2.540265 1.526568 2.529988 2.920478 3.449076 17 H 3.445706 2.139643 3.266615 3.870456 4.309213 18 H 2.978767 2.189734 3.300673 3.461858 3.707826 19 C 4.566623 3.560747 3.561665 4.566920 5.470678 20 H 4.820787 3.702085 3.702782 4.821009 5.785307 21 H 5.517796 4.529929 4.530875 5.518113 6.361125 22 O 3.798288 2.651234 3.628759 4.190178 4.533504 23 O 4.189843 3.627810 2.652130 3.798557 5.147072 6 7 8 9 10 6 H 0.000000 7 C 3.818776 0.000000 8 H 4.137354 1.090863 0.000000 9 C 3.270445 1.520700 2.287610 0.000000 10 H 3.212071 2.287798 2.659098 1.090786 0.000000 11 H 2.489125 3.598841 4.399463 2.367192 2.550409 12 H 4.307197 2.366232 2.549943 3.598285 4.398876 13 C 3.449214 3.049137 4.064584 2.636909 3.524160 14 H 4.309214 3.307310 4.392542 2.725782 3.627396 15 H 3.708495 4.106512 5.081496 3.653886 4.435730 16 C 3.979789 2.636543 3.524182 3.049038 4.064269 17 H 4.946724 2.725949 3.627870 3.307524 4.392667 18 H 4.433541 3.653281 4.435456 4.106328 5.081002 19 C 5.471133 2.358150 3.170990 2.358087 3.171173 20 H 5.785663 3.002721 3.941082 3.002704 3.941166 21 H 6.361622 3.119644 3.692163 3.119515 3.692392 22 O 5.147495 1.436907 2.040880 2.365753 3.216004 23 O 4.533991 2.365770 3.215767 1.436773 2.040935 11 12 13 14 15 11 H 0.000000 12 H 4.832200 0.000000 13 C 2.197959 3.504468 0.000000 14 H 2.496580 4.169069 1.110485 0.000000 15 H 2.555273 4.206674 1.103775 1.767383 0.000000 16 C 3.504438 2.197915 1.541795 2.188722 2.186573 17 H 4.169322 2.496619 2.188717 2.307268 2.907602 18 H 4.206399 2.555015 2.186560 2.907984 2.310787 19 C 4.086462 4.085626 3.333836 2.770567 4.362831 20 H 4.219910 4.219240 3.023161 2.282450 3.910599 21 H 4.948084 4.947221 4.410206 3.768899 5.424327 22 O 4.439354 2.911628 3.492058 3.364498 4.564233 23 O 2.912490 4.438583 2.934706 2.441244 3.932496 16 17 18 19 20 16 C 0.000000 17 H 1.110468 0.000000 18 H 1.103771 1.767389 0.000000 19 C 3.333617 2.770619 4.362771 0.000000 20 H 3.022993 2.282383 3.910727 1.098554 0.000000 21 H 4.410007 3.768987 5.424292 1.098953 1.859009 22 O 2.934578 2.441549 3.932321 1.445303 2.082158 23 O 3.491764 3.364483 4.564051 1.445346 2.082153 21 22 23 21 H 0.000000 22 O 2.067069 0.000000 23 O 2.067094 2.322825 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374506 1.1290508 1.0468560 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2138720767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703773959340E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.10D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007141 -0.002728175 -0.003778755 2 6 -0.051578225 -0.013761322 -0.027300764 3 6 -0.051674889 0.013803336 -0.027336985 4 6 0.000012290 0.002740099 -0.003772700 5 1 0.002204285 0.001009274 0.003615922 6 1 0.002206916 -0.001010341 0.003616735 7 6 0.042322656 0.014242387 0.034328809 8 1 -0.001235457 -0.002920519 -0.000370515 9 6 0.042404900 -0.014309127 0.034358749 10 1 -0.001241953 0.002922155 -0.000371333 11 1 -0.001122501 0.000692133 -0.000652434 12 1 -0.001114847 -0.000689838 -0.000648755 13 6 -0.000294046 0.000176087 -0.000964535 14 1 0.000635430 0.000130668 0.001832596 15 1 0.001421640 -0.000577417 -0.002151890 16 6 -0.000294744 -0.000169993 -0.000974491 17 1 0.000635926 -0.000131078 0.001828821 18 1 0.001419074 0.000580896 -0.002151645 19 6 0.005938129 -0.000000452 -0.002908161 20 1 0.000117349 0.000000073 -0.000166892 21 1 0.000516637 0.000000191 -0.000409253 22 8 0.004359517 -0.001905040 -0.002811896 23 8 0.004354773 0.001906005 -0.002810630 ------------------------------------------------------------------- Cartesian Forces: Max 0.051674889 RMS 0.014139106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005091 at pt 29 Maximum DWI gradient std dev = 0.001388126 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.31950 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056346 0.673325 -0.704118 2 6 0 0.944561 1.315671 0.045288 3 6 0 0.945814 -1.315681 0.044190 4 6 0 2.056902 -0.671788 -0.704716 5 1 0 2.723234 1.283885 -1.298341 6 1 0 2.724256 -1.281239 -1.299573 7 6 0 -0.471302 0.765234 -0.872292 8 1 0 -0.461289 1.319302 -1.814497 9 6 0 -0.471210 -0.764296 -0.873275 10 1 0 -0.460628 -1.317454 -1.815924 11 1 0 0.941865 -2.413358 0.013488 12 1 0 0.940313 2.413444 0.016018 13 6 0 0.725925 -0.771616 1.457430 14 1 0 -0.254836 -1.154420 1.810249 15 1 0 1.475732 -1.158629 2.168102 16 6 0 0.725556 0.770049 1.458181 17 1 0 -0.255173 1.152045 1.811909 18 1 0 1.475602 1.156710 2.168788 19 6 0 -2.328167 -0.000514 0.371042 20 1 0 -2.196740 -0.001158 1.461823 21 1 0 -3.369635 -0.000493 0.019838 22 8 0 -1.673279 1.160844 -0.184630 23 8 0 -1.672877 -1.161046 -0.185986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486703 0.000000 3 C 2.397788 2.631352 0.000000 4 C 1.345112 2.397874 1.486598 0.000000 5 H 1.081953 2.229355 3.423353 2.149661 0.000000 6 H 2.149648 3.423435 2.229291 1.081964 2.565124 7 C 2.534903 1.774711 2.679247 2.912890 3.264287 8 H 2.826432 2.331357 3.518209 3.396666 3.226276 9 C 2.912715 2.678512 1.775873 2.535414 3.818402 10 H 3.396244 3.517387 2.331975 2.826593 4.143891 11 H 3.359261 3.729165 1.098113 2.189108 4.308569 12 H 2.189096 1.098172 3.729235 3.359298 2.486413 13 C 2.920645 2.529568 1.530230 2.540933 3.976003 14 H 3.873533 3.264198 2.141619 3.449944 4.947480 15 H 3.455838 3.303126 2.194648 2.971171 4.420221 16 C 2.540845 1.530337 2.529457 2.920531 3.442841 17 H 3.450027 2.141748 3.264486 3.873688 4.308357 18 H 2.970609 2.194659 3.302622 3.455191 3.686969 19 C 4.564425 3.542485 3.543367 4.564723 5.472948 20 H 4.820266 3.688953 3.689621 4.820488 5.785843 21 H 5.515379 4.510567 4.511475 5.515697 6.364767 22 O 3.797058 2.632474 3.611812 4.188470 4.537049 23 O 4.188136 3.610899 2.633332 3.797329 5.151777 6 7 8 9 10 6 H 0.000000 7 C 3.818666 0.000000 8 H 4.144352 1.093088 0.000000 9 C 3.264960 1.529531 2.286346 0.000000 10 H 3.226673 2.286514 2.636757 1.093016 0.000000 11 H 2.486512 3.589581 4.386698 2.345748 2.552399 12 H 4.308586 2.344855 2.551945 3.589049 4.386143 13 C 3.442979 3.036917 4.060409 2.620185 3.524300 14 H 4.308371 3.305746 4.393257 2.720352 3.635665 15 H 3.687630 4.090988 5.074769 3.632637 4.432514 16 C 3.975901 2.619846 3.524301 3.036799 4.060106 17 H 4.947644 2.720527 3.636108 3.305941 4.393382 18 H 4.419532 3.632059 4.432217 4.090781 5.074289 19 C 5.473407 2.362244 3.162867 2.362197 3.163045 20 H 5.786200 3.002097 3.935693 3.002085 3.935778 21 H 6.365269 3.127710 3.683085 3.127604 3.683303 22 O 5.152202 1.440186 2.037277 2.371785 3.205246 23 O 4.537544 2.371783 3.205015 1.440063 2.037329 11 12 13 14 15 11 H 0.000000 12 H 4.826803 0.000000 13 C 2.197023 3.502605 0.000000 14 H 2.499073 4.168609 1.110366 0.000000 15 H 2.549847 4.204502 1.103197 1.767184 0.000000 16 C 3.502571 2.196975 1.541666 2.188310 2.187818 17 H 4.168850 2.499107 2.188306 2.306466 2.908972 18 H 4.204233 2.549575 2.187805 2.909345 2.315339 19 C 4.079555 4.078749 3.332013 2.775161 4.363519 20 H 4.215118 4.214470 3.022515 2.285258 3.914794 21 H 4.940747 4.939915 4.408504 3.773472 5.425301 22 O 4.433187 2.905191 3.490980 3.369269 4.564162 23 O 2.906020 4.432443 2.933722 2.448640 3.931345 16 17 18 19 20 16 C 0.000000 17 H 1.110348 0.000000 18 H 1.103195 1.767192 0.000000 19 C 3.331795 2.775210 4.363452 0.000000 20 H 3.022347 2.285195 3.914914 1.098671 0.000000 21 H 4.408304 3.773557 5.425258 1.099091 1.858764 22 O 2.933591 2.448933 3.931164 1.444438 2.082082 23 O 3.490687 3.369252 4.563976 1.444479 2.082078 21 22 23 21 H 0.000000 22 O 2.065946 0.000000 23 O 2.065970 2.321890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436603 1.1336721 1.0500643 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5628742552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791664830312E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.09D-06 Max=8.47D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041796 -0.002000810 -0.002945174 2 6 -0.048531622 -0.013025798 -0.026104800 3 6 -0.048653362 0.013078124 -0.026157434 4 6 -0.001040012 0.002011962 -0.002939979 5 1 0.002055308 0.000976386 0.003663670 6 1 0.002057541 -0.000977830 0.003664948 7 6 0.039393101 0.012195886 0.032777360 8 1 -0.000761269 -0.002771544 -0.000072564 9 6 0.039491329 -0.012270070 0.032821794 10 1 -0.000766333 0.002772322 -0.000071703 11 1 -0.001284944 0.000685765 -0.000715140 12 1 -0.001277033 -0.000682905 -0.000711351 13 6 -0.000532278 0.000207172 -0.001639060 14 1 0.000706242 0.000074998 0.001862842 15 1 0.001508811 -0.000558418 -0.002324710 16 6 -0.000531332 -0.000199729 -0.001646189 17 1 0.000706496 -0.000075267 0.001858437 18 1 0.001505681 0.000561804 -0.002323259 19 6 0.006200381 -0.000001313 -0.002914070 20 1 0.000140187 0.000000171 -0.000171926 21 1 0.000545054 0.000000005 -0.000423802 22 8 0.005056578 -0.001833621 -0.002745373 23 8 0.005053270 0.001832710 -0.002742515 ------------------------------------------------------------------- Cartesian Forces: Max 0.048653362 RMS 0.013312294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001308150 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57723 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055796 0.672700 -0.705013 2 6 0 0.927908 1.311209 0.036286 3 6 0 0.929114 -1.311199 0.035167 4 6 0 2.056352 -0.671159 -0.705609 5 1 0 2.731710 1.288017 -1.282874 6 1 0 2.732741 -1.285378 -1.284100 7 6 0 -0.457885 0.769210 -0.860965 8 1 0 -0.463632 1.308043 -1.814532 9 6 0 -0.457756 -0.768299 -0.861930 10 1 0 -0.462990 -1.306194 -1.815952 11 1 0 0.936139 -2.410556 0.010354 12 1 0 0.934622 2.410656 0.012901 13 6 0 0.725705 -0.771538 1.456730 14 1 0 -0.251737 -1.154240 1.818167 15 1 0 1.482320 -1.160933 2.158007 16 6 0 0.725337 0.769974 1.457479 17 1 0 -0.252074 1.151864 1.819807 18 1 0 1.482175 1.159029 2.158702 19 6 0 -2.325922 -0.000514 0.370009 20 1 0 -2.196092 -0.001157 1.461090 21 1 0 -3.367270 -0.000494 0.018016 22 8 0 -1.671843 1.160369 -0.185349 23 8 0 -1.671442 -1.160572 -0.186704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493101 0.000000 3 C 2.398568 2.622408 0.000000 4 C 1.343859 2.398661 1.493005 0.000000 5 H 1.081388 2.234821 3.426734 2.151212 0.000000 6 H 2.151201 3.426822 2.234771 1.081397 2.573396 7 C 2.520362 1.737597 2.656109 2.901755 3.258939 8 H 2.825281 2.315582 3.495934 3.390762 3.239332 9 C 2.901558 2.655411 1.738657 2.520835 3.818157 10 H 3.390352 3.495165 2.316164 2.825458 4.149724 11 H 3.357357 3.721864 1.099660 2.189288 4.309983 12 H 2.189275 1.099716 3.721925 3.357397 2.483723 13 C 2.920290 2.529107 1.534096 2.540946 3.971304 14 H 3.876706 3.262683 2.144326 3.453996 4.947932 15 H 3.447893 3.304627 2.198879 2.961366 4.404315 16 C 2.540857 1.534197 2.528987 2.920174 3.435613 17 H 3.454066 2.144456 3.262947 3.876850 4.306754 18 H 2.960814 2.198869 3.304134 3.447252 3.663663 19 C 4.561616 3.524116 3.524949 4.561912 5.474667 20 H 4.819194 3.675832 3.676462 4.819415 5.785718 21 H 5.512313 4.491041 4.491898 5.512630 6.367898 22 O 3.795150 2.613538 3.594754 4.186240 4.540060 23 O 4.185909 3.593890 2.614346 3.795423 5.156057 6 7 8 9 10 6 H 0.000000 7 C 3.818437 0.000000 8 H 4.150180 1.095292 0.000000 9 C 3.259581 1.537509 2.284443 0.000000 10 H 3.239752 2.284585 2.614238 1.095225 0.000000 11 H 2.483831 3.579582 4.372362 2.323969 2.551974 12 H 4.310002 2.323158 2.551544 3.579078 4.371841 13 C 3.435749 3.024318 4.054668 2.603223 3.522684 14 H 4.306781 3.304528 4.393658 2.715568 3.643424 15 H 3.664306 4.074805 5.065929 3.610827 4.426927 16 C 3.971196 2.602920 3.522672 3.024177 4.054373 17 H 4.948081 2.715754 3.643839 3.304700 4.393777 18 H 4.403627 3.610289 4.426620 4.074573 5.065459 19 C 5.475127 2.365869 3.154784 2.365842 3.154955 20 H 5.786077 3.001127 3.930027 3.001123 3.930111 21 H 6.368403 3.135215 3.674454 3.135139 3.674661 22 O 5.156481 1.443315 2.033671 2.377295 3.194390 23 O 4.540560 2.377269 3.194165 1.443206 2.033719 11 12 13 14 15 11 H 0.000000 12 H 4.821213 0.000000 13 C 2.196056 3.500664 0.000000 14 H 2.501513 4.168323 1.110176 0.000000 15 H 2.544068 4.202107 1.102672 1.767057 0.000000 16 C 3.500625 2.196006 1.541512 2.188005 2.189102 17 H 4.168549 2.501542 2.188001 2.306104 2.910589 18 H 4.201844 2.543787 2.189087 2.910950 2.319962 19 C 4.071694 4.070922 3.329844 2.780375 4.364196 20 H 4.209597 4.208973 3.021656 2.288585 3.919373 21 H 4.932321 4.931525 4.406455 3.778653 5.426297 22 O 4.426215 2.897616 3.489545 3.374640 4.563826 23 O 2.898409 4.425503 2.932326 2.456646 3.929871 16 17 18 19 20 16 C 0.000000 17 H 1.110159 0.000000 18 H 1.102671 1.767066 0.000000 19 C 3.329627 2.780420 4.364123 0.000000 20 H 3.021489 2.288524 3.919482 1.098778 0.000000 21 H 4.406257 3.778733 5.426246 1.099229 1.858526 22 O 2.932194 2.456923 3.929684 1.443569 2.082004 23 O 3.489254 3.374619 4.563637 1.443609 2.082000 21 22 23 21 H 0.000000 22 O 2.064808 0.000000 23 O 2.064830 2.320942 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502755 1.1385728 1.0534228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9432314912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873554889050E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001984573 -0.001435528 -0.002103345 2 6 -0.044348070 -0.011794476 -0.024060147 3 6 -0.044492066 0.011856111 -0.024127799 4 6 -0.001987665 0.001445994 -0.002099213 5 1 0.001869495 0.000920815 0.003646486 6 1 0.001871060 -0.000922709 0.003648230 7 6 0.035385590 0.010030723 0.030314102 8 1 -0.000353578 -0.002573774 0.000140292 9 6 0.035496276 -0.010110286 0.030371685 10 1 -0.000357002 0.002573425 0.000142796 11 1 -0.001396690 0.000640785 -0.000752960 12 1 -0.001388522 -0.000637343 -0.000749040 13 6 -0.000682154 0.000218900 -0.002241638 14 1 0.000767929 0.000015265 0.001846696 15 1 0.001561300 -0.000514516 -0.002436911 16 6 -0.000679080 -0.000210004 -0.002245013 17 1 0.000767868 -0.000015388 0.001841712 18 1 0.001557619 0.000517651 -0.002433989 19 6 0.006359589 -0.000002362 -0.002861509 20 1 0.000163815 0.000000278 -0.000174056 21 1 0.000565504 -0.000000226 -0.000431404 22 8 0.005652371 -0.001707721 -0.002619784 23 8 0.005650985 0.001704388 -0.002615192 ------------------------------------------------------------------- Cartesian Forces: Max 0.044492066 RMS 0.012151114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351225 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.83496 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054835 0.672207 -0.705666 2 6 0 0.911322 1.306848 0.027278 3 6 0 0.912468 -1.306811 0.026129 4 6 0 2.055388 -0.670662 -0.706261 5 1 0 2.740175 1.292296 -1.265987 6 1 0 2.741211 -1.289667 -1.267204 7 6 0 -0.444803 0.772741 -0.849568 8 1 0 -0.464499 1.296583 -1.813753 9 6 0 -0.444629 -0.771863 -0.850508 10 1 0 -0.463869 -1.294739 -1.815159 11 1 0 0.929398 -2.407747 0.006769 12 1 0 0.927920 2.407864 0.009335 13 6 0 0.725423 -0.771450 1.455734 14 1 0 -0.248047 -1.154329 1.826765 15 1 0 1.489800 -1.163226 2.146464 16 6 0 0.725056 0.769890 1.456482 17 1 0 -0.248384 1.151952 1.828380 18 1 0 1.489637 1.161335 2.147177 19 6 0 -2.323392 -0.000516 0.368898 20 1 0 -2.195259 -0.001155 1.460274 21 1 0 -3.364574 -0.000496 0.015979 22 8 0 -1.670095 1.159890 -0.186099 23 8 0 -1.669693 -1.160094 -0.187452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499199 0.000000 3 C 2.399383 2.613660 0.000000 4 C 1.342869 2.399481 1.499116 0.000000 5 H 1.080816 2.239966 3.430078 2.153005 0.000000 6 H 2.152995 3.430170 2.239935 1.080823 2.581964 7 C 2.505794 1.700942 2.633167 2.890485 3.253833 8 H 2.822188 2.298344 3.472588 3.383256 3.251154 9 C 2.890265 2.632517 1.701873 2.506219 3.817899 10 H 3.382856 3.471884 2.298867 2.822372 4.154544 11 H 3.355635 3.714695 1.101236 2.189459 4.311512 12 H 2.189445 1.101288 3.714746 3.355680 2.480969 13 C 2.919440 2.528709 1.537975 2.540312 3.965607 14 H 3.879781 3.261852 2.147634 3.457740 4.947783 15 H 3.438419 3.305579 2.202215 2.949670 4.386097 16 C 2.540224 1.538065 2.528581 2.919320 3.427164 17 H 3.457797 2.147762 3.262086 3.879909 4.304218 18 H 2.949137 2.202180 3.305105 3.437790 3.637401 19 C 4.558082 3.505607 3.506378 4.558375 5.475758 20 H 4.817469 3.662677 3.663261 4.817688 5.784810 21 H 5.508474 4.471304 4.472097 5.508788 6.370456 22 O 3.792477 2.594386 3.577609 4.183385 4.542485 23 O 4.183059 3.576808 2.595130 3.792748 5.159883 6 7 8 9 10 6 H 0.000000 7 C 3.818198 0.000000 8 H 4.154995 1.097474 0.000000 9 C 3.254433 1.544604 2.281820 0.000000 10 H 3.251587 2.281930 2.591322 1.097416 0.000000 11 H 2.481084 3.568928 4.356525 2.301954 2.549393 12 H 4.311533 2.301241 2.549005 3.568457 4.356045 13 C 3.427294 3.011374 4.047495 2.586073 3.519515 14 H 4.304257 3.303796 4.393995 2.711589 3.651014 15 H 3.638014 4.057939 5.055024 3.588457 4.419115 16 C 3.965492 2.585817 3.519501 3.011207 4.047206 17 H 4.947911 2.711787 3.651405 3.303940 4.394099 18 H 4.385414 3.587972 4.418813 4.057678 5.054562 19 C 5.476217 2.368899 3.146730 2.368898 3.146895 20 H 5.785166 2.999731 3.924144 2.999735 3.924224 21 H 6.370961 3.141995 3.666165 3.141956 3.666364 22 O 5.160304 1.446173 2.030124 2.382199 3.183398 23 O 4.542988 2.382143 3.183176 1.446081 2.030166 11 12 13 14 15 11 H 0.000000 12 H 4.815612 0.000000 13 C 2.195124 3.498731 0.000000 14 H 2.503960 4.168353 1.109911 0.000000 15 H 2.537947 4.199491 1.102211 1.767031 0.000000 16 C 3.498685 2.195074 1.541341 2.187843 2.190399 17 H 4.168560 2.503983 2.187840 2.306281 2.912475 18 H 4.199233 2.537663 2.190383 2.912818 2.324562 19 C 4.062825 4.062094 3.327285 2.786345 4.364868 20 H 4.203314 4.202719 3.020557 2.292545 3.924402 21 H 4.922717 4.921966 4.404014 3.784576 5.427325 22 O 4.418438 2.888826 3.487721 3.380747 4.563184 23 O 2.889574 4.417765 2.930475 2.465397 3.928049 16 17 18 19 20 16 C 0.000000 17 H 1.109895 0.000000 18 H 1.102212 1.767041 0.000000 19 C 3.327071 2.786383 4.364787 0.000000 20 H 3.020392 2.292484 3.924497 1.098873 0.000000 21 H 4.403819 3.784650 5.427266 1.099369 1.858302 22 O 2.930345 2.465654 3.927860 1.442692 2.081914 23 O 3.487432 3.380718 4.562992 1.442730 2.081913 21 22 23 21 H 0.000000 22 O 2.063635 0.000000 23 O 2.063655 2.319984 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572858 1.1437897 1.0569495 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3562836482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947342831967E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.80D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002790517 -0.000989579 -0.001246294 2 6 -0.038961722 -0.010041826 -0.021146390 3 6 -0.039121490 0.010110327 -0.021225262 4 6 -0.002799863 0.000999450 -0.001243548 5 1 0.001648878 0.000838961 0.003551752 6 1 0.001649480 -0.000841370 0.003553915 7 6 0.030265504 0.007747185 0.026857649 8 1 -0.000031045 -0.002330182 0.000262844 9 6 0.030381926 -0.007828586 0.026924779 10 1 -0.000032851 0.002328547 0.000266759 11 1 -0.001447961 0.000554916 -0.000760148 12 1 -0.001439598 -0.000550979 -0.000756121 13 6 -0.000718915 0.000207409 -0.002731231 14 1 0.000817394 -0.000044901 0.001780524 15 1 0.001572649 -0.000443899 -0.002473328 16 6 -0.000713318 -0.000196953 -0.002730118 17 1 0.000816953 0.000044924 0.001775074 18 1 0.001568477 0.000446631 -0.002468731 19 6 0.006389872 -0.000003638 -0.002743622 20 1 0.000187805 0.000000383 -0.000172636 21 1 0.000575165 -0.000000498 -0.000429988 22 8 0.006091166 -0.001517683 -0.002426189 23 8 0.006092012 0.001511359 -0.002419690 ------------------------------------------------------------------- Cartesian Forces: Max 0.039121490 RMS 0.010636498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001562958 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09268 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053381 0.671819 -0.706020 2 6 0 0.894813 1.302708 0.018349 3 6 0 0.895882 -1.302639 0.017162 4 6 0 2.053929 -0.670269 -0.706614 5 1 0 2.748745 1.296762 -1.247168 6 1 0 2.749781 -1.294148 -1.248373 7 6 0 -0.432214 0.775773 -0.838163 8 1 0 -0.464003 1.284730 -1.812411 9 6 0 -0.431986 -0.774931 -0.839070 10 1 0 -0.463378 -1.282899 -1.813794 11 1 0 0.921476 -2.405058 0.002664 12 1 0 0.920043 2.405198 0.005252 13 6 0 0.725111 -0.771360 1.454383 14 1 0 -0.243549 -1.154762 1.836250 15 1 0 1.498449 -1.165432 2.133133 16 6 0 0.724748 0.769804 1.455133 17 1 0 -0.243890 1.152385 1.837835 18 1 0 1.498261 1.163555 2.133875 19 6 0 -2.320477 -0.000518 0.367679 20 1 0 -2.194160 -0.001153 1.459347 21 1 0 -3.361429 -0.000499 0.013652 22 8 0 -1.667948 1.159413 -0.186889 23 8 0 -1.667546 -1.159620 -0.188239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504996 0.000000 3 C 2.400267 2.605348 0.000000 4 C 1.342088 2.400367 1.504930 0.000000 5 H 1.080243 2.244689 3.433441 2.155036 0.000000 6 H 2.155027 3.433533 2.244680 1.080249 2.590910 7 C 2.491275 1.665014 2.610597 2.879105 3.249186 8 H 2.817265 2.279997 3.448348 3.374135 3.262115 9 C 2.878861 2.610009 1.665786 2.491640 3.817788 10 H 3.373746 3.447723 2.280434 2.817445 4.158539 11 H 3.354193 3.707895 1.102811 2.189753 4.313289 12 H 2.189742 1.102857 3.707936 3.354244 2.478172 13 C 2.917945 2.528389 1.541760 2.538874 3.958610 14 H 3.882708 3.261870 2.151571 3.461112 4.946843 15 H 3.426985 3.305814 2.204369 2.935627 4.364868 16 C 2.538789 1.541836 2.528255 2.917822 3.417115 17 H 3.461155 2.151690 3.262066 3.882816 4.300459 18 H 2.935127 2.204307 3.305367 3.426377 3.607341 19 C 4.553625 3.486906 3.487599 4.553910 5.476100 20 H 4.814905 3.649422 3.649949 4.815118 5.782915 21 H 5.503645 4.451288 4.451997 5.503951 6.372344 22 O 3.788870 2.574956 3.560416 4.179739 4.544252 23 O 4.179421 3.559694 2.575618 3.789136 5.163212 6 7 8 9 10 6 H 0.000000 7 C 3.818106 0.000000 8 H 4.158985 1.099640 0.000000 9 C 3.249732 1.550704 2.278293 0.000000 10 H 3.262549 2.278367 2.567628 1.099592 0.000000 11 H 2.478289 3.557689 4.339191 2.279844 2.544913 12 H 4.313314 2.279249 2.544589 3.557258 4.338760 13 C 3.417233 2.998130 4.038990 2.568816 3.514991 14 H 4.300507 3.303792 4.394593 2.708712 3.658903 15 H 3.607905 4.040338 5.042006 3.565538 4.409172 16 C 3.958485 2.568619 3.514985 2.997934 4.038703 17 H 4.946945 2.708924 3.659270 3.303899 4.394676 18 H 4.364196 3.565126 4.408894 4.040048 5.041553 19 C 5.476551 2.371122 3.138654 2.371151 3.138812 20 H 5.783263 2.997769 3.918079 2.997785 3.918154 21 H 6.372843 3.147775 3.658059 3.147779 3.658252 22 O 5.163626 1.448577 2.026700 2.386342 3.172175 23 O 4.544751 2.386250 3.171954 1.448508 2.026733 11 12 13 14 15 11 H 0.000000 12 H 4.810258 0.000000 13 C 2.194315 3.496927 0.000000 14 H 2.506504 4.168911 1.109560 0.000000 15 H 2.531495 4.196646 1.101837 1.767148 0.000000 16 C 3.496873 2.194268 1.541164 2.187877 2.191675 17 H 4.169093 2.506520 2.187874 2.307148 2.914657 18 H 4.196396 2.531216 2.191658 2.914974 2.328987 19 C 4.052815 4.052134 3.324264 2.793315 4.365552 20 H 4.196173 4.195614 3.019170 2.297335 3.929999 21 H 4.911751 4.911054 4.401107 3.791485 5.428414 22 O 4.409818 2.878645 3.485454 3.387832 4.562179 23 O 2.879339 4.409193 2.928099 2.475146 3.925853 16 17 18 19 20 16 C 0.000000 17 H 1.109544 0.000000 18 H 1.101841 1.767160 0.000000 19 C 3.324055 2.793341 4.365464 0.000000 20 H 3.019009 2.297271 3.930077 1.098953 0.000000 21 H 4.400917 3.791548 5.428347 1.099507 1.858105 22 O 2.927973 2.475378 3.925665 1.441796 2.081803 23 O 3.485171 3.387793 4.561983 1.441832 2.081804 21 22 23 21 H 0.000000 22 O 2.062399 0.000000 23 O 2.062416 2.319032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646883 1.1493897 1.0606758 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8048070110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101081141536 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.03D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003414748 -0.000628217 -0.000360232 2 6 -0.032318938 -0.007756269 -0.017362638 3 6 -0.032482894 0.007827090 -0.017445642 4 6 -0.003431402 0.000637533 -0.000359305 5 1 0.001392671 0.000723354 0.003358069 6 1 0.001392007 -0.000726311 0.003360524 7 6 0.024024236 0.005363948 0.022318670 8 1 0.000191386 -0.002036166 0.000293418 9 6 0.024135283 -0.005441544 0.022388575 10 1 0.000190918 0.002033265 0.000298256 11 1 -0.001426862 0.000427267 -0.000729751 12 1 -0.001418491 -0.000423067 -0.000725720 13 6 -0.000609012 0.000166300 -0.003058279 14 1 0.000850197 -0.000101133 0.001657222 15 1 0.001532433 -0.000343436 -0.002411697 16 6 -0.000600732 -0.000154204 -0.003052302 17 1 0.000849326 0.000101301 0.001651513 18 1 0.001527920 0.000345648 -0.002405356 19 6 0.006245061 -0.000005149 -0.002544581 20 1 0.000211501 0.000000467 -0.000166370 21 1 0.000569213 -0.000000791 -0.000415690 22 8 0.006293924 -0.001247206 -0.002148637 23 8 0.006297004 0.001237318 -0.002140046 ------------------------------------------------------------------- Cartesian Forces: Max 0.032482894 RMS 0.008756623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002056705 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.35037 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051273 0.671522 -0.705931 2 6 0 0.878408 1.299008 0.009628 3 6 0 0.879386 -1.298899 0.008394 4 6 0 2.051808 -0.669968 -0.706525 5 1 0 2.757618 1.301448 -1.225537 6 1 0 2.758646 -1.298856 -1.226726 7 6 0 -0.420411 0.778176 -0.826890 8 1 0 -0.462246 1.272185 -1.810832 9 6 0 -0.420124 -0.777377 -0.827759 10 1 0 -0.461621 -1.270377 -1.812182 11 1 0 0.912044 -2.402706 -0.002087 12 1 0 0.910668 2.402875 0.000528 13 6 0 0.724841 -0.771279 1.452570 14 1 0 -0.237840 -1.155671 1.847014 15 1 0 1.508785 -1.167397 2.117426 16 6 0 0.724483 0.769732 1.453325 17 1 0 -0.238187 1.153296 1.848559 18 1 0 1.508565 1.165532 2.118217 19 6 0 -2.316996 -0.000521 0.366306 20 1 0 -2.192629 -0.001149 1.458259 21 1 0 -3.357628 -0.000506 0.010914 22 8 0 -1.665257 1.158958 -0.187730 23 8 0 -1.664854 -1.159170 -0.189076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510422 0.000000 3 C 2.401279 2.597908 0.000000 4 C 1.341490 2.401376 1.510377 0.000000 5 H 1.079686 2.248793 3.436881 2.157318 0.000000 6 H 2.157312 3.436970 2.248809 1.079689 2.600304 7 C 2.476939 1.630325 2.588709 2.867660 3.245397 8 H 2.810583 2.261006 3.423453 3.363320 3.272759 9 C 2.867395 2.588199 1.630909 2.477233 3.818087 10 H 3.362945 3.422924 2.261329 2.810746 4.161963 11 H 3.353225 3.701885 1.104339 2.190360 4.315522 12 H 2.190352 1.104375 3.701914 3.353280 2.475399 13 C 2.915514 2.528192 1.545286 2.536296 3.949764 14 H 3.885383 3.263043 2.156208 3.463951 4.944773 15 H 3.412808 3.305048 2.204870 2.918391 4.339376 16 C 2.536218 1.545344 2.528053 2.915386 3.404800 17 H 3.463979 2.156313 3.263194 3.885463 4.294982 18 H 2.917942 2.204781 3.304639 3.412234 3.572016 19 C 4.547868 3.467939 3.468536 4.548139 5.475472 20 H 4.811123 3.635961 3.636418 4.811326 5.779660 21 H 5.497426 4.430885 4.431491 5.497717 6.373392 22 O 3.784009 2.555151 3.543266 4.175008 4.545237 23 O 4.174706 3.542641 2.555714 3.784263 5.165961 6 7 8 9 10 6 H 0.000000 7 C 3.818420 0.000000 8 H 4.162400 1.101787 0.000000 9 C 3.245873 1.555554 2.273524 0.000000 10 H 3.273177 2.273559 2.542562 1.101753 0.000000 11 H 2.475513 3.545948 4.320307 2.257897 2.538812 12 H 4.315551 2.257440 2.538577 3.545570 4.319938 13 C 3.404897 2.984686 4.029232 2.551642 3.509329 14 H 4.295033 3.304975 4.395984 2.707534 3.667826 15 H 3.572504 4.021946 5.026702 3.542163 4.397150 16 C 3.949626 2.551516 3.509345 2.984462 4.028948 17 H 4.944839 2.707757 3.668171 3.305038 4.396036 18 H 4.338727 3.541842 4.396919 4.021630 5.026263 19 C 5.475907 2.372155 3.130464 2.372218 3.130616 20 H 5.779992 2.994998 3.911849 2.995026 3.911919 21 H 6.373874 3.152064 3.649895 3.152115 3.650083 22 O 5.166361 1.450229 2.023492 2.389432 3.160578 23 O 4.545721 2.389301 3.160355 1.450184 2.023514 11 12 13 14 15 11 H 0.000000 12 H 4.805581 0.000000 13 C 2.193769 3.495456 0.000000 14 H 2.509283 4.170351 1.109098 0.000000 15 H 2.524762 4.193548 1.101595 1.767473 0.000000 16 C 3.495391 2.193727 1.541011 2.188203 2.192859 17 H 4.170500 2.509289 2.188201 2.308968 2.917160 18 H 4.193310 2.524501 2.192840 2.917442 2.332929 19 C 4.041398 4.040781 3.320664 2.801742 4.366305 20 H 4.187968 4.187453 3.017410 2.303312 3.936382 21 H 4.899064 4.898437 4.397614 3.799834 5.429641 22 O 4.400272 2.866733 3.482667 3.396352 4.560726 23 O 2.867359 4.399707 2.925081 2.486371 3.923265 16 17 18 19 20 16 C 0.000000 17 H 1.109083 0.000000 18 H 1.101601 1.767487 0.000000 19 C 3.320466 2.801752 4.366210 0.000000 20 H 3.017254 2.303241 3.936436 1.099013 0.000000 21 H 4.397436 3.799882 5.429567 1.099645 1.857964 22 O 2.924964 2.486570 3.923083 1.440871 2.081646 23 O 3.482395 3.396297 4.560529 1.440905 2.081651 21 22 23 21 H 0.000000 22 O 2.061051 0.000000 23 O 2.061064 2.318129 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724747 1.1554914 1.0646542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2933101171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106174074289 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003779514 -0.000324457 0.000572297 2 6 -0.024459568 -0.004981023 -0.012784321 3 6 -0.024609862 0.005046857 -0.012860447 4 6 -0.003803792 0.000333076 0.000570896 5 1 0.001096213 0.000560866 0.003029486 6 1 0.001094029 -0.000564312 0.003031971 7 6 0.016774988 0.002968159 0.016640424 8 1 0.000299854 -0.001677105 0.000234866 9 6 0.016864524 -0.003033693 0.016702440 10 1 0.000300121 0.001673276 0.000239803 11 1 -0.001316699 0.000261012 -0.000652513 12 1 -0.001308728 -0.000256985 -0.000648725 13 6 -0.000303801 0.000086278 -0.003151879 14 1 0.000858949 -0.000146606 0.001463496 15 1 0.001422136 -0.000209208 -0.002217583 16 6 -0.000293203 -0.000072584 -0.003141345 17 1 0.000857622 0.000146923 0.001457887 18 1 0.001417590 0.000210870 -0.002209736 19 6 0.005842552 -0.000006803 -0.002233264 20 1 0.000233296 0.000000492 -0.000152757 21 1 0.000539060 -0.000001065 -0.000381189 22 8 0.006134712 -0.000871138 -0.001760318 23 8 0.006139521 0.000857169 -0.001749490 ------------------------------------------------------------------- Cartesian Forces: Max 0.024609862 RMS 0.006534637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006686 at pt 19 Maximum DWI gradient std dev = 0.003130553 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 3.60797 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048170 0.671327 -0.705011 2 6 0 0.862218 1.296214 0.001366 3 6 0 0.863087 -1.296058 0.000078 4 6 0 2.048684 -0.669766 -0.705608 5 1 0 2.767141 1.306288 -1.199525 6 1 0 2.768142 -1.303729 -1.200693 7 6 0 -0.410034 0.779693 -0.816176 8 1 0 -0.459374 1.258555 -1.809579 9 6 0 -0.409689 -0.778939 -0.817002 10 1 0 -0.458747 -1.256784 -1.810886 11 1 0 0.900467 -2.401128 -0.007697 12 1 0 0.899162 2.401333 -0.005049 13 6 0 0.724817 -0.771246 1.450085 14 1 0 -0.230073 -1.157316 1.859800 15 1 0 1.521838 -1.168730 2.098343 16 6 0 0.724468 0.769711 1.450851 17 1 0 -0.230433 1.154944 1.861293 18 1 0 1.521573 1.166877 2.099210 19 6 0 -2.312614 -0.000527 0.364706 20 1 0 -2.190303 -0.001145 1.456926 21 1 0 -3.352792 -0.000517 0.007578 22 8 0 -1.661761 1.158595 -0.188622 23 8 0 -1.661354 -1.158817 -0.189961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515235 0.000000 3 C 2.402535 2.592272 0.000000 4 C 1.341092 2.402621 1.515214 0.000000 5 H 1.079184 2.251881 3.440446 2.159843 0.000000 6 H 2.159839 3.440523 2.251920 1.079185 2.610018 7 C 2.463101 1.598060 2.568238 2.856299 3.243254 8 H 2.802264 2.242220 3.398501 3.350750 3.284029 9 C 2.856025 2.567827 1.598433 2.463315 3.819259 10 H 3.350404 3.398089 2.242405 2.802399 4.165267 11 H 3.353126 3.697552 1.105730 2.191597 4.318548 12 H 2.191595 1.105755 3.697570 3.353182 2.472902 13 C 2.911481 2.528253 1.548246 2.531785 3.937978 14 H 3.887491 3.265989 2.161669 3.465798 4.940860 15 H 3.394352 3.302781 2.202926 2.896320 4.307252 16 C 2.531721 1.548285 2.528113 2.911349 3.388941 17 H 3.465809 2.161752 3.266085 3.887533 4.286835 18 H 2.895951 2.202822 3.302424 3.393833 3.528813 19 C 4.540057 3.448639 3.449120 4.540305 5.473435 20 H 4.805294 3.622110 3.622484 4.805477 5.774284 21 H 5.489039 4.409973 4.410455 5.489304 6.373257 22 O 3.777258 2.534858 3.526441 4.168642 4.545207 23 O 4.168366 3.525933 2.535301 3.777492 5.167933 6 7 8 9 10 6 H 0.000000 7 C 3.819595 0.000000 8 H 4.165681 1.103899 0.000000 9 C 3.243645 1.558632 2.266949 0.000000 10 H 3.284410 2.266950 2.515339 1.103880 0.000000 11 H 2.473001 3.533932 4.299910 2.236735 2.531497 12 H 4.318581 2.236434 2.531382 3.533622 4.299627 13 C 3.389003 2.971404 4.018434 2.535122 3.502928 14 H 4.286881 3.308358 4.399244 2.709372 3.679147 15 H 3.529184 4.002862 5.008869 3.518802 4.383212 16 C 3.937822 2.535074 3.502978 2.971158 4.018159 17 H 4.940879 2.709596 3.679463 3.308367 4.399257 18 H 4.306645 3.518592 4.383057 4.002532 5.008458 19 C 5.473837 2.371295 3.122067 2.371388 3.122212 20 H 5.774585 2.990996 3.905511 2.991036 3.905575 21 H 6.373704 3.153906 3.641317 3.154002 3.641499 22 O 5.168304 1.450590 2.020700 2.390938 3.148498 23 O 4.545659 2.390768 3.148270 1.450570 2.020708 11 12 13 14 15 11 H 0.000000 12 H 4.802463 0.000000 13 C 2.193740 3.494721 0.000000 14 H 2.512515 4.173346 1.108481 0.000000 15 H 2.517998 4.190147 1.101578 1.768114 0.000000 16 C 3.494647 2.193708 1.540957 2.189022 2.193763 17 H 4.173453 2.512509 2.189019 2.312260 2.919949 18 H 4.189927 2.517773 2.193742 2.920181 2.335607 19 C 4.028084 4.027550 3.316329 2.812550 4.367289 20 H 4.178265 4.177807 3.015133 2.311177 3.943940 21 H 4.883992 4.883457 4.393375 3.810548 5.431209 22 O 4.389690 2.852442 3.479282 3.407228 4.558723 23 O 2.852978 4.389204 2.921262 2.500017 3.920350 16 17 18 19 20 16 C 0.000000 17 H 1.108468 0.000000 18 H 1.101584 1.768127 0.000000 19 C 3.316148 2.812537 4.367187 0.000000 20 H 3.014986 2.311092 3.943961 1.099047 0.000000 21 H 4.393214 3.810574 5.431129 1.099778 1.857953 22 O 2.921162 2.500173 3.920186 1.439912 2.081390 23 O 3.479027 3.407150 4.558529 1.439941 2.081400 21 22 23 21 H 0.000000 22 O 2.059519 0.000000 23 O 2.059525 2.317413 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805488 1.1622969 1.0689560 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8260829479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109829374654 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003731572 -0.000062035 0.001553811 2 6 -0.015736316 -0.001933683 -0.007717326 3 6 -0.015850008 0.001984577 -0.007772682 4 6 -0.003762031 0.000069307 0.001549612 5 1 0.000748902 0.000331784 0.002506076 6 1 0.000745164 -0.000335437 0.002508078 7 6 0.009007667 0.000828980 0.009935509 8 1 0.000280439 -0.001225132 0.000101445 9 6 0.009057022 -0.000872175 0.009975965 10 1 0.000280490 0.001221294 0.000105248 11 1 -0.001093122 0.000072068 -0.000516160 12 1 -0.001086302 -0.000068863 -0.000513082 13 6 0.000260500 -0.000041070 -0.002894636 14 1 0.000829536 -0.000167304 0.001175190 15 1 0.001206770 -0.000041745 -0.001838843 16 6 0.000271918 0.000055958 -0.002881232 17 1 0.000827778 0.000167802 0.001170303 18 1 0.001202814 0.000043022 -0.001830381 19 6 0.005031745 -0.000008226 -0.001751588 20 1 0.000248284 0.000000393 -0.000126854 21 1 0.000468620 -0.000001225 -0.000311828 22 8 0.005393262 -0.000360391 -0.001219801 23 8 0.005398440 0.000342101 -0.001206823 ------------------------------------------------------------------- Cartesian Forces: Max 0.015850008 RMS 0.004105668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006132 at pt 28 Maximum DWI gradient std dev = 0.005664581 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25724 NET REACTION COORDINATE UP TO THIS POINT = 3.86521 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043410 0.671284 -0.702072 2 6 0 0.846707 1.295469 -0.005836 3 6 0 0.847455 -1.295258 -0.007181 4 6 0 2.043880 -0.669716 -0.702676 5 1 0 2.777737 1.310606 -1.166746 6 1 0 2.778673 -1.308103 -1.167897 7 6 0 -0.402681 0.779912 -0.807615 8 1 0 -0.455998 1.243932 -1.809967 9 6 0 -0.402300 -0.779197 -0.808406 10 1 0 -0.455379 -1.242209 -1.811231 11 1 0 0.885701 -2.401357 -0.014379 12 1 0 0.884490 2.401604 -0.011692 13 6 0 0.725770 -0.771373 1.446565 14 1 0 -0.218384 -1.160158 1.875859 15 1 0 1.539599 -1.168333 2.074618 16 6 0 0.725435 0.769858 1.447349 17 1 0 -0.218765 1.157794 1.877283 18 1 0 1.539272 1.166496 2.075603 19 6 0 -2.306747 -0.000539 0.362845 20 1 0 -2.186266 -0.001141 1.455261 21 1 0 -3.346309 -0.000536 0.003570 22 8 0 -1.657079 1.158579 -0.189474 23 8 0 -1.656667 -1.158822 -0.190799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518699 0.000000 3 C 2.404261 2.590727 0.000000 4 C 1.341000 2.404321 1.518700 0.000000 5 H 1.078838 2.253180 3.443996 2.162309 0.000000 6 H 2.162308 3.444047 2.253227 1.078837 2.618709 7 C 2.450775 1.571502 2.551443 2.845714 3.244329 8 H 2.793277 2.225890 3.375872 3.337294 3.297760 9 C 2.845470 2.551152 1.571676 2.450910 3.822083 10 H 3.337010 3.375602 2.225935 2.793374 4.169564 11 H 3.354748 3.697042 1.106784 2.194017 4.322779 12 H 2.194021 1.106796 3.697050 3.354795 2.471602 13 C 2.904148 2.529018 1.550045 2.523289 3.921046 14 H 3.887881 3.271895 2.167972 3.465142 4.933443 15 H 3.368683 3.298289 2.197512 2.866405 4.264336 16 C 2.523249 1.550071 2.528883 2.904010 3.367172 17 H 3.465140 2.168023 3.271925 3.887871 4.274166 18 H 2.866159 2.197423 3.298004 3.368254 3.473815 19 C 4.528715 3.429262 3.429607 4.528917 5.469070 20 H 4.795456 3.607621 3.607899 4.795604 5.765148 21 H 5.477074 4.388747 4.389086 5.477291 6.371238 22 O 3.767469 2.514240 3.511016 4.159703 4.543761 23 O 4.159478 3.510647 2.514549 3.767664 5.168606 6 7 8 9 10 6 H 0.000000 7 C 3.822384 0.000000 8 H 4.169920 1.105833 0.000000 9 C 3.244620 1.559109 2.258110 0.000000 10 H 3.298077 2.258096 2.486142 1.105829 0.000000 11 H 2.471670 3.522730 4.279303 2.218295 2.524044 12 H 4.322807 2.218150 2.524065 3.522510 4.279132 13 C 3.367180 2.959935 4.007872 2.521408 3.497147 14 H 4.274188 3.316455 4.406975 2.717395 3.695610 15 H 3.474009 3.984392 4.989132 3.497746 4.368664 16 C 3.920869 2.521430 3.497233 2.959694 4.007628 17 H 4.933396 2.717591 3.695878 3.316405 4.406942 18 H 4.263806 3.497653 4.368610 3.984085 4.988785 19 C 5.469405 2.367393 3.113695 2.367501 3.113827 20 H 5.765390 2.985269 3.899455 2.985313 3.899511 21 H 6.371614 3.151518 3.632013 3.151636 3.632180 22 O 5.168919 1.448793 2.018881 2.390089 3.136553 23 O 4.544144 2.389903 3.136327 1.448790 2.018873 11 12 13 14 15 11 H 0.000000 12 H 4.802962 0.000000 13 C 2.194717 3.495639 0.000000 14 H 2.516461 4.179154 1.107643 0.000000 15 H 2.512337 4.186444 1.101974 1.769202 0.000000 16 C 3.495560 2.194697 1.541231 2.190748 2.193836 17 H 4.179209 2.516439 2.190741 2.317952 2.922610 18 H 4.186258 2.512177 2.193812 2.922768 2.334829 19 C 4.012226 4.011803 3.311313 2.827577 4.369015 20 H 4.166277 4.165895 3.012189 2.322237 3.953228 21 H 4.865612 4.865200 4.388422 3.825455 5.433699 22 O 4.378303 2.834834 3.475530 3.422278 4.556246 23 O 2.835252 4.377921 2.916691 2.517883 3.917694 16 17 18 19 20 16 C 0.000000 17 H 1.107633 0.000000 18 H 1.101979 1.769210 0.000000 19 C 3.311161 2.827530 4.368910 0.000000 20 H 3.012060 2.322131 3.953206 1.099039 0.000000 21 H 4.388291 3.825449 5.433617 1.099894 1.858254 22 O 2.916618 2.517981 3.917562 1.438986 2.080900 23 O 3.475305 3.422168 4.556063 1.439009 2.080916 21 22 23 21 H 0.000000 22 O 2.057745 0.000000 23 O 2.057740 2.317402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882509 1.1700058 1.0735471 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3857956984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000777 -0.000001 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112014663720 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002962843 0.000141442 0.002445292 2 6 -0.007478639 0.000617654 -0.003135536 3 6 -0.007538711 -0.000590314 -0.003161048 4 6 -0.002993801 -0.000137277 0.002438087 5 1 0.000344626 0.000033701 0.001715645 6 1 0.000340051 -0.000036887 0.001716234 7 6 0.002302402 -0.000386775 0.003061552 8 1 0.000133140 -0.000656317 -0.000055778 9 6 0.002304626 0.000372600 0.003071293 10 1 0.000131977 0.000654257 -0.000054448 11 1 -0.000735211 -0.000082514 -0.000314746 12 1 -0.000730633 0.000084282 -0.000313048 13 6 0.001073451 -0.000192244 -0.002106079 14 1 0.000732185 -0.000130732 0.000761128 15 1 0.000829882 0.000122250 -0.001229924 16 6 0.001082192 0.000206975 -0.002094135 17 1 0.000730134 0.000131514 0.000757964 18 1 0.000827653 -0.000120843 -0.001222911 19 6 0.003582017 -0.000008364 -0.001015105 20 1 0.000240591 0.000000105 -0.000079885 21 1 0.000330896 -0.000001062 -0.000180831 22 8 0.003725470 0.000241693 -0.000508925 23 8 0.003728543 -0.000263144 -0.000494796 ------------------------------------------------------------------- Cartesian Forces: Max 0.007538711 RMS 0.001946425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004019 at pt 33 Maximum DWI gradient std dev = 0.012320281 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25552 NET REACTION COORDINATE UP TO THIS POINT = 4.12073 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036989 0.671469 -0.694281 2 6 0 0.833470 1.298377 -0.010953 3 6 0 0.834106 -1.298118 -0.012344 4 6 0 2.037384 -0.669897 -0.694910 5 1 0 2.788288 1.311776 -1.129136 6 1 0 2.789089 -1.309351 -1.130313 7 6 0 -0.401153 0.779157 -0.806083 8 1 0 -0.454958 1.232693 -1.814431 9 6 0 -0.400794 -0.778454 -0.806874 10 1 0 -0.454396 -1.230982 -1.815689 11 1 0 0.868280 -2.404729 -0.021261 12 1 0 0.867176 2.405016 -0.018545 13 6 0 0.729834 -0.771852 1.442124 14 1 0 -0.200846 -1.163848 1.894638 15 1 0 1.562845 -1.164772 2.048636 16 6 0 0.729515 0.770379 1.442934 17 1 0 -0.201262 1.161504 1.895987 18 1 0 1.562449 1.162974 2.049764 19 6 0 -2.299489 -0.000559 0.361394 20 1 0 -2.178920 -0.001144 1.453768 21 1 0 -3.338696 -0.000562 0.000913 22 8 0 -1.651846 1.159521 -0.189822 23 8 0 -1.651432 -1.159808 -0.191119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519345 0.000000 3 C 2.406499 2.596495 0.000000 4 C 1.341367 2.406514 1.519353 0.000000 5 H 1.078676 2.252071 3.446389 2.163201 0.000000 6 H 2.163198 3.446398 2.252097 1.078674 2.621128 7 C 2.443078 1.557599 2.543807 2.838764 3.249704 8 H 2.789177 2.217407 3.363660 3.329406 3.315800 9 C 2.838616 2.543644 1.557661 2.443160 3.826638 10 H 3.329245 3.363529 2.217385 2.789252 4.177556 11 H 3.358844 3.703284 1.107175 2.197782 4.327381 12 H 2.197788 1.107178 3.703287 3.358862 2.473714 13 C 2.890685 2.531408 1.550259 2.507388 3.897450 14 H 3.883143 3.280799 2.173876 3.458240 4.920046 15 H 3.334695 3.292567 2.190087 2.827920 4.211085 16 C 2.507381 1.550283 2.531294 2.890552 3.338742 17 H 3.458235 2.173896 3.280770 3.883080 4.255744 18 H 2.827817 2.190045 3.292377 3.334399 3.410312 19 C 4.513438 3.411937 3.412149 4.513564 5.461628 20 H 4.779165 3.592862 3.593043 4.779254 5.750505 21 H 5.461951 4.369709 4.369909 5.462089 6.367038 22 O 3.755020 2.495611 3.500206 4.148771 4.540956 23 O 4.148638 3.499982 2.495794 3.755153 5.167177 6 7 8 9 10 6 H 0.000000 7 C 3.826831 0.000000 8 H 4.177781 1.106958 0.000000 9 C 3.249895 1.557611 2.250070 0.000000 10 H 3.316034 2.250066 2.463675 1.106960 0.000000 11 H 2.473733 3.516324 4.265824 2.207375 2.519350 12 H 4.327391 2.207327 2.519442 3.516205 4.265766 13 C 3.338693 2.956212 4.003384 2.517211 3.496647 14 H 4.255727 3.333060 4.423254 2.736179 3.719586 15 H 3.410322 3.973105 4.974199 3.486984 4.359662 16 C 3.897271 2.517253 3.496732 2.956031 4.003212 17 H 4.919941 2.736298 3.719762 3.332973 4.423189 18 H 4.210692 3.486962 4.359678 3.972889 4.973973 19 C 5.461846 2.361068 3.107639 2.361147 3.107732 20 H 5.750652 2.979304 3.895577 2.979336 3.895617 21 H 6.367288 3.144577 3.623856 3.144663 3.623970 22 O 5.167374 1.445229 2.019219 2.387809 3.129190 23 O 4.541220 2.387669 3.129017 1.445227 2.019205 11 12 13 14 15 11 H 0.000000 12 H 4.809746 0.000000 13 C 2.197032 3.499273 0.000000 14 H 2.520612 4.187808 1.106615 0.000000 15 H 2.510854 4.183369 1.102792 1.770402 0.000000 16 C 3.499205 2.197023 1.542232 2.193364 2.192287 17 H 4.187813 2.520578 2.193353 2.325353 2.923514 18 H 4.183243 2.510772 2.192266 2.923590 2.327746 19 C 3.995149 3.994861 3.307517 2.847522 4.372620 20 H 4.151910 4.151627 3.009149 2.336456 3.963421 21 H 4.845529 4.845259 4.384622 3.845196 5.438167 22 O 4.368446 2.815327 3.473593 3.442154 4.554917 23 O 2.815604 4.368196 2.913489 2.540590 3.917665 16 17 18 19 20 16 C 0.000000 17 H 1.106608 0.000000 18 H 1.102793 1.770402 0.000000 19 C 3.307407 2.847442 4.372524 0.000000 20 H 3.009047 2.336330 3.963360 1.099008 0.000000 21 H 4.384531 3.845152 5.438090 1.099953 1.858996 22 O 2.913452 2.540629 3.917582 1.438425 2.079985 23 O 3.473422 3.442019 4.554767 1.438439 2.080000 21 22 23 21 H 0.000000 22 O 2.056121 0.000000 23 O 2.056110 2.319329 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929222 1.1775345 1.0774456 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8269140844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000967 0.000000 0.000391 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113069943406 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344914 0.000174411 0.002472869 2 6 -0.002624760 0.001053563 -0.000905625 3 6 -0.002646945 -0.001044260 -0.000913678 4 6 -0.001365509 -0.000175159 0.002463485 5 1 0.000025191 -0.000149821 0.000823070 6 1 0.000022101 0.000147547 0.000821565 7 6 -0.000406869 -0.000180289 -0.000901884 8 1 -0.000030663 -0.000140312 -0.000114420 9 6 -0.000419855 0.000182850 -0.000908279 10 1 -0.000032407 0.000140836 -0.000114936 11 1 -0.000342068 -0.000082134 -0.000120721 12 1 -0.000339942 0.000082776 -0.000120436 13 6 0.001478861 -0.000216087 -0.000931733 14 1 0.000520555 -0.000020886 0.000307928 15 1 0.000351237 0.000135397 -0.000575154 16 6 0.001482123 0.000228004 -0.000925912 17 1 0.000518736 0.000021981 0.000307033 18 1 0.000351259 -0.000133692 -0.000571649 19 6 0.001698038 -0.000005929 -0.000131575 20 1 0.000184727 -0.000000141 -0.000015043 21 1 0.000139072 -0.000000507 0.000000726 22 8 0.001390823 0.000451384 0.000021448 23 8 0.001391209 -0.000469532 0.000032922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646945 RMS 0.000872983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000702 at pt 31 Maximum DWI gradient std dev = 0.025672342 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25141 NET REACTION COORDINATE UP TO THIS POINT = 4.37214 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032839 0.671696 -0.681682 2 6 0 0.823164 1.301925 -0.015064 3 6 0 0.823711 -1.301629 -0.016494 4 6 0 2.033147 -0.670145 -0.682369 5 1 0 2.797353 1.310004 -1.095426 6 1 0 2.797977 -1.307668 -1.096734 7 6 0 -0.404158 0.778949 -0.812574 8 1 0 -0.458899 1.230326 -1.821902 9 6 0 -0.403850 -0.778227 -0.813398 10 1 0 -0.458429 -1.228557 -1.823203 11 1 0 0.852437 -2.408353 -0.027162 12 1 0 0.851438 2.408673 -0.024444 13 6 0 0.737398 -0.772417 1.438167 14 1 0 -0.181562 -1.165782 1.910642 15 1 0 1.585385 -1.161534 2.027158 16 6 0 0.737090 0.771011 1.439006 17 1 0 -0.182007 1.163488 1.911946 18 1 0 1.584944 1.159811 2.028396 19 6 0 -2.292998 -0.000587 0.362891 20 1 0 -2.166904 -0.001154 1.454670 21 1 0 -3.333682 -0.000589 0.006682 22 8 0 -1.649266 1.160689 -0.190039 23 8 0 -1.648847 -1.161038 -0.191296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518183 0.000000 3 C 2.408003 2.603555 0.000000 4 C 1.341841 2.407990 1.518190 0.000000 5 H 1.078473 2.250482 3.446736 2.162317 0.000000 6 H 2.162311 3.446719 2.250484 1.078470 2.617673 7 C 2.442865 1.554299 2.543661 2.838536 3.257560 8 H 2.796592 2.216636 3.363834 3.334759 3.337259 9 C 2.838499 2.543606 1.554320 2.442909 3.832486 10 H 3.334733 3.363805 2.216623 2.796655 4.192144 11 H 3.362804 3.710414 1.107148 2.201078 4.330135 12 H 2.201082 1.107149 3.710415 3.362800 2.478036 13 C 2.873568 2.534193 1.550341 2.487188 3.872853 14 H 3.872989 3.287461 2.177816 3.445911 4.903050 15 H 3.301328 3.289420 2.185472 2.789892 4.162679 16 C 2.487196 1.550354 2.534131 2.873487 3.310368 17 H 3.445912 2.177820 3.287423 3.872930 4.235840 18 H 2.789872 2.185460 3.289337 3.301192 3.354214 19 C 4.500662 3.398507 3.398605 4.500712 5.454907 20 H 4.759682 3.577519 3.577617 4.759719 5.732886 21 H 5.452097 4.356189 4.356278 5.452152 6.365681 22 O 3.746829 2.482634 3.494102 4.141801 4.540313 23 O 4.141763 3.494006 2.482713 3.746893 5.166448 6 7 8 9 10 6 H 0.000000 7 C 3.832543 0.000000 8 H 4.192198 1.107014 0.000000 9 C 3.257649 1.557177 2.248198 0.000000 10 H 3.337393 2.248199 2.458883 1.107015 0.000000 11 H 2.478026 3.514940 4.263881 2.203119 2.517151 12 H 4.330129 2.203105 2.517209 3.514901 4.263887 13 C 3.310318 2.962385 4.008760 2.524287 3.503513 14 H 4.235811 3.353720 4.444112 2.760436 3.744622 15 H 3.354167 3.973391 4.971454 3.488945 4.359696 16 C 3.872743 2.524306 3.503552 2.962297 4.008684 17 H 4.902965 2.760476 3.744697 3.353650 4.444055 18 H 4.162492 3.488939 4.359709 3.973297 4.971367 19 C 5.454997 2.357353 3.106829 2.357384 3.106858 20 H 5.732948 2.975942 3.894836 2.975960 3.894851 21 H 6.365785 3.140218 3.622602 3.140250 3.622633 22 O 5.166513 1.443458 2.021089 2.387265 3.129508 23 O 4.540436 2.387213 3.129452 1.443458 2.021083 11 12 13 14 15 11 H 0.000000 12 H 4.817028 0.000000 13 C 2.199253 3.503081 0.000000 14 H 2.523534 4.193850 1.105647 0.000000 15 H 2.512370 4.182599 1.103360 1.770790 0.000000 16 C 3.503043 2.199250 1.543428 2.194888 2.190949 17 H 4.193837 2.523510 2.194880 2.329270 2.922786 18 H 4.182545 2.512338 2.190938 2.922806 2.321345 19 C 3.980357 3.980206 3.306847 2.865549 4.377149 20 H 4.136044 4.135872 3.005011 2.346455 3.969118 21 H 4.829293 4.829155 4.383898 3.862460 5.443100 22 O 4.361550 2.799715 3.476222 3.461139 4.557593 23 O 2.799850 4.361433 2.915534 2.563414 3.921963 16 17 18 19 20 16 C 0.000000 17 H 1.105645 0.000000 18 H 1.103360 1.770788 0.000000 19 C 3.306784 2.865470 4.377084 0.000000 20 H 3.004941 2.346339 3.969051 1.099036 0.000000 21 H 4.383846 3.862403 5.443045 1.099959 1.859580 22 O 2.915533 2.563434 3.921935 1.438292 2.079158 23 O 3.476117 3.461021 4.557496 1.438298 2.079163 21 22 23 21 H 0.000000 22 O 2.055365 0.000000 23 O 2.055361 2.321727 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944481 1.1819252 1.0791055 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0022281659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000897 0.000001 0.000422 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113523349788 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065608 0.000078311 0.001144466 2 6 -0.000747120 0.000190780 -0.000373135 3 6 -0.000753946 -0.000187875 -0.000375872 4 6 -0.000073150 -0.000080660 0.001137741 5 1 -0.000024110 -0.000081049 0.000307675 6 1 -0.000024566 0.000079339 0.000305847 7 6 -0.000354992 -0.000021087 -0.000711975 8 1 -0.000043164 0.000002028 -0.000052131 9 6 -0.000359249 0.000023496 -0.000715419 10 1 -0.000043847 -0.000001479 -0.000052425 11 1 -0.000100971 -0.000001195 -0.000040338 12 1 -0.000100168 0.000001419 -0.000040503 13 6 0.000688024 -0.000093619 -0.000247952 14 1 0.000237696 0.000021642 0.000056881 15 1 0.000057109 0.000045002 -0.000202662 16 6 0.000688933 0.000099869 -0.000245604 17 1 0.000236809 -0.000020883 0.000056992 18 1 0.000057657 -0.000044056 -0.000201422 19 6 0.000546073 -0.000002692 0.000398183 20 1 0.000125913 -0.000000078 0.000017325 21 1 0.000026727 -0.000000250 0.000106533 22 8 0.000012213 0.000055438 -0.000138350 23 8 0.000013737 -0.000062402 -0.000133854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144466 RMS 0.000328484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 20 Maximum DWI gradient std dev = 0.038377020 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25379 NET REACTION COORDINATE UP TO THIS POINT = 4.62593 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034124 0.671766 -0.670609 2 6 0 0.817243 1.302587 -0.018714 3 6 0 0.817737 -1.302269 -0.020168 4 6 0 2.034377 -0.670256 -0.671360 5 1 0 2.807263 1.309449 -1.068596 6 1 0 2.807756 -1.307201 -1.070057 7 6 0 -0.407435 0.778845 -0.818752 8 1 0 -0.462539 1.231100 -1.827556 9 6 0 -0.407151 -0.778096 -0.819604 10 1 0 -0.462115 -1.229266 -1.828901 11 1 0 0.843347 -2.409040 -0.032290 12 1 0 0.842432 2.409380 -0.029594 13 6 0 0.741513 -0.772692 1.435243 14 1 0 -0.170736 -1.166947 1.918251 15 1 0 1.596926 -1.160452 2.014690 16 6 0 0.741215 0.771352 1.436104 17 1 0 -0.171188 1.164715 1.919548 18 1 0 1.596475 1.158794 2.015988 19 6 0 -2.282999 -0.000616 0.375029 20 1 0 -2.130177 -0.001169 1.463715 21 1 0 -3.332041 -0.000636 0.043806 22 8 0 -1.652568 1.159745 -0.195462 23 8 0 -1.652131 -1.160130 -0.196699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517795 0.000000 3 C 2.408212 2.604856 0.000000 4 C 1.342022 2.408209 1.517796 0.000000 5 H 1.078321 2.249995 3.446518 2.162032 0.000000 6 H 2.162030 3.446513 2.249993 1.078320 2.616650 7 C 2.448392 1.553771 2.543584 2.843249 3.267758 8 H 2.807972 2.216949 3.365072 3.344627 3.357643 9 C 2.843259 2.543582 1.553771 2.448400 3.840872 10 H 3.344663 3.365088 2.216950 2.808000 4.208559 11 H 3.364040 3.711743 1.107133 2.202346 4.331057 12 H 2.202347 1.107133 3.711743 3.364038 2.479906 13 C 2.862152 2.535056 1.550639 2.473816 3.856403 14 H 3.865809 3.290370 2.180106 3.437341 4.891040 15 H 3.280090 3.287734 2.183551 2.765233 4.131825 16 C 2.473817 1.550640 2.535051 2.862150 3.291143 17 H 3.437341 2.180106 3.290362 3.865804 4.221507 18 H 2.765237 2.183549 3.287734 3.280094 3.317131 19 C 4.492550 3.385982 3.386007 4.492558 5.450788 20 H 4.727535 3.547486 3.547529 4.727550 5.701634 21 H 5.455112 4.349582 4.349598 5.455116 6.375329 22 O 3.749078 2.480244 3.492084 4.143543 4.546962 23 O 4.143538 3.492057 2.480244 3.749082 5.171578 6 7 8 9 10 6 H 0.000000 7 C 3.840858 0.000000 8 H 4.208515 1.106913 0.000000 9 C 3.267767 1.556942 2.248534 0.000000 10 H 3.357674 2.248533 2.460366 1.106913 0.000000 11 H 2.479901 3.513629 4.263676 2.200814 2.514738 12 H 4.331054 2.200814 2.514749 3.513628 4.263695 13 C 3.291137 2.967801 4.013824 2.530572 3.508820 14 H 4.221501 3.366500 4.457225 2.775419 3.758981 15 H 3.317123 3.975768 4.972300 3.492240 4.360915 16 C 3.856399 2.530578 3.508827 2.967786 4.013817 17 H 4.891034 2.775427 3.759000 3.366474 4.457203 18 H 4.131828 3.492244 4.360917 3.975757 4.972303 19 C 5.450800 2.355931 3.111684 2.355935 3.111673 20 H 5.701658 2.964105 3.889982 2.964115 3.889984 21 H 6.375336 3.147208 3.640496 3.147206 3.640473 22 O 5.171579 1.443583 2.021136 2.386598 3.129326 23 O 4.546974 2.386597 3.129346 1.443585 2.021139 11 12 13 14 15 11 H 0.000000 12 H 4.818421 0.000000 13 C 2.200376 3.504500 0.000000 14 H 2.525029 4.196514 1.104959 0.000000 15 H 2.513360 4.182351 1.103561 1.770303 0.000000 16 C 3.504497 2.200375 1.544044 2.195706 2.190632 17 H 4.196508 2.525029 2.195706 2.331663 2.922616 18 H 4.182353 2.513355 2.190631 2.922612 2.319246 19 C 3.967424 3.967382 3.296639 2.864178 4.368927 20 H 4.108250 4.108178 2.973662 2.324877 3.941930 21 H 4.820795 4.820767 4.373330 3.855863 5.433625 22 O 4.358032 2.795376 3.482117 3.475213 4.563693 23 O 2.795392 4.358001 2.922819 2.582168 3.930218 16 17 18 19 20 16 C 0.000000 17 H 1.104958 0.000000 18 H 1.103561 1.770302 0.000000 19 C 3.296616 2.864136 4.368900 0.000000 20 H 2.973624 2.324803 3.941885 1.099359 0.000000 21 H 4.373314 3.855832 5.433604 1.100091 1.860274 22 O 2.922850 2.582204 3.930240 1.438520 2.080552 23 O 3.482064 3.475140 4.563642 1.438521 2.080551 21 22 23 21 H 0.000000 22 O 2.055326 0.000000 23 O 2.055327 2.319876 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962203 1.1828857 1.0794317 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0498905773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000870 0.000001 0.000796 Rot= 1.000000 0.000000 -0.000174 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) = -0.113644807970 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038309 0.000035855 0.000076238 2 6 -0.000009075 -0.000009673 -0.000025996 3 6 -0.000009464 0.000009920 -0.000025732 4 6 0.000037884 -0.000035663 0.000076173 5 1 -0.000053976 -0.000036033 0.000051819 6 1 -0.000053325 0.000035290 0.000051419 7 6 -0.000020462 0.000001091 -0.000069270 8 1 0.000001789 -0.000000014 -0.000005483 9 6 -0.000020475 -0.000000730 -0.000069530 10 1 0.000001805 0.000000043 -0.000005513 11 1 -0.000000331 0.000007677 -0.000000936 12 1 -0.000000255 -0.000007661 -0.000001000 13 6 -0.000041039 -0.000018333 0.000010641 14 1 0.000029056 0.000006789 -0.000010699 15 1 -0.000028732 0.000008708 -0.000017955 16 6 -0.000040865 0.000018584 0.000010586 17 1 0.000028903 -0.000006688 -0.000010640 18 1 -0.000028536 -0.000008599 -0.000017815 19 6 0.000289007 -0.000000157 0.000322469 20 1 0.000070613 0.000000095 -0.000161297 21 1 0.000180963 -0.000000042 0.000130238 22 8 -0.000185945 -0.000140639 -0.000153704 23 8 -0.000185848 0.000140180 -0.000154013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322469 RMS 0.000083046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 16 Maximum DWI gradient std dev = 0.135360903 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22622 NET REACTION COORDINATE UP TO THIS POINT = 4.85215 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034114 0.671768 -0.667193 2 6 0 0.815368 1.302532 -0.018813 3 6 0 0.815853 -1.302211 -0.020258 4 6 0 2.034363 -0.670272 -0.667939 5 1 0 2.808414 1.309445 -1.062528 6 1 0 2.808901 -1.307222 -1.063982 7 6 0 -0.407397 0.779108 -0.821969 8 1 0 -0.460517 1.231870 -1.830556 9 6 0 -0.407110 -0.778350 -0.822828 10 1 0 -0.460072 -1.230018 -1.831914 11 1 0 0.841427 -2.408985 -0.032336 12 1 0 0.840529 2.409329 -0.029660 13 6 0 0.738174 -0.772733 1.435170 14 1 0 -0.173285 -1.167906 1.918511 15 1 0 1.593721 -1.160073 2.014775 16 6 0 0.737884 0.771409 1.436027 17 1 0 -0.173724 1.165704 1.919805 18 1 0 1.593285 1.158427 2.016064 19 6 0 -2.267294 -0.000631 0.391903 20 1 0 -2.076599 -0.001188 1.474971 21 1 0 -3.327104 -0.000667 0.096897 22 8 0 -1.656126 1.157728 -0.204036 23 8 0 -1.655695 -1.158112 -0.205302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342040 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446356 2.161975 0.000000 6 H 2.161975 3.446355 2.249805 1.078176 2.616667 7 C 2.448765 1.553765 2.543809 2.843698 3.268114 8 H 2.808970 2.217045 3.365689 3.345781 3.358839 9 C 2.843701 2.543809 1.553765 2.448767 3.841346 10 H 3.345792 3.365694 2.217046 2.808978 4.209968 11 H 3.364013 3.711634 1.107136 2.202320 4.330942 12 H 2.202320 1.107136 3.711634 3.364013 2.479745 13 C 2.861114 2.535103 1.550694 2.472584 3.854848 14 H 3.865602 3.291462 2.180656 3.436725 4.890234 15 H 3.277582 3.287208 2.183265 2.762431 4.128413 16 C 2.472584 1.550694 2.535103 2.861115 3.289278 17 H 3.436725 2.180656 3.291460 3.865601 4.219966 18 H 2.762433 2.183264 3.287209 3.277585 3.313166 19 C 4.480615 3.371903 3.371911 4.480618 5.440081 20 H 4.683982 3.506358 3.506372 4.683988 5.658623 21 H 5.456983 4.344168 4.344173 5.456985 6.380067 22 O 3.750806 2.482652 3.492242 4.144454 4.548863 23 O 4.144453 3.492234 2.482651 3.750806 5.172228 6 7 8 9 10 6 H 0.000000 7 C 3.841342 0.000000 8 H 4.209954 1.106825 0.000000 9 C 3.268116 1.557458 2.249300 0.000000 10 H 3.358848 2.249300 2.461888 1.106825 0.000000 11 H 2.479744 3.513833 4.264327 2.200612 2.514427 12 H 4.330942 2.200612 2.514430 3.513833 4.264333 13 C 3.289278 2.969043 4.015004 2.531849 3.509806 14 H 4.219965 3.369852 4.460598 2.778735 3.761887 15 H 3.313165 3.976432 4.972711 3.492997 4.361190 16 C 3.854849 2.531851 3.509808 2.969039 4.015002 17 H 4.890234 2.778737 3.761892 3.369844 4.460591 18 H 4.128417 3.492999 4.361190 3.976430 4.972713 19 C 5.440085 2.353868 3.118144 2.353870 3.118140 20 H 5.658631 2.944661 3.880549 2.944665 3.880549 21 H 6.380069 3.158648 3.667635 3.158648 3.667627 22 O 5.172229 1.443787 2.020036 2.385654 3.127597 23 O 4.548866 2.385654 3.127605 1.443787 2.020037 11 12 13 14 15 11 H 0.000000 12 H 4.818316 0.000000 13 C 2.200353 3.504529 0.000000 14 H 2.525019 4.197595 1.104780 0.000000 15 H 2.513243 4.181824 1.103602 1.769644 0.000000 16 C 3.504529 2.200353 1.544143 2.196353 2.190441 17 H 4.197593 2.525020 2.196353 2.333610 2.922691 18 H 4.181825 2.513242 2.190441 2.922689 2.318501 19 C 3.955287 3.955274 3.273741 2.842171 4.345740 20 H 4.072387 4.072363 2.918871 2.276084 3.886599 21 H 4.815948 4.815939 4.348971 3.824565 5.407125 22 O 4.357602 2.798250 3.485161 3.480316 4.566928 23 O 2.798253 4.357593 2.927502 2.590023 3.935410 16 17 18 19 20 16 C 0.000000 17 H 1.104780 0.000000 18 H 1.103602 1.769644 0.000000 19 C 3.273734 2.842157 4.345732 0.000000 20 H 2.918859 2.276059 3.886584 1.099728 0.000000 21 H 4.348965 3.824555 5.407119 1.100103 1.860874 22 O 2.927513 2.590035 3.935419 1.438911 2.083014 23 O 3.485144 3.480292 4.566912 1.438912 2.083014 21 22 23 21 H 0.000000 22 O 2.055385 0.000000 23 O 2.055386 2.315840 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947839 1.1846438 1.0819434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1587709541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000549 0.000000 0.000830 Rot= 1.000000 0.000000 -0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670876422 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001133 0.000001225 0.000009901 2 6 -0.000007125 -0.000000091 -0.000002021 3 6 -0.000007175 0.000000108 -0.000001983 4 6 -0.000001152 -0.000001276 0.000009925 5 1 -0.000002111 -0.000001235 0.000002478 6 1 -0.000002114 0.000001224 0.000002482 7 6 -0.000029171 0.000007930 -0.000013853 8 1 0.000003560 -0.000003686 -0.000000042 9 6 -0.000029211 -0.000007966 -0.000013900 10 1 0.000003576 0.000003703 -0.000000027 11 1 -0.000000036 0.000000550 0.000000004 12 1 -0.000000026 -0.000000548 -0.000000002 13 6 0.000004396 -0.000003534 0.000000323 14 1 -0.000005864 -0.000000158 0.000001666 15 1 -0.000000793 0.000000236 0.000000029 16 6 0.000004415 0.000003613 0.000000308 17 1 -0.000005843 0.000000168 0.000001655 18 1 -0.000000787 -0.000000233 0.000000024 19 6 0.000009066 -0.000000231 -0.000015364 20 1 -0.000033317 0.000000143 -0.000362139 21 1 0.000366956 -0.000000022 0.000087596 22 8 -0.000132952 -0.000211320 0.000146379 23 8 -0.000133161 0.000211397 0.000146561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366956 RMS 0.000080335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000657 at pt 37 Maximum DWI gradient std dev = 0.543230022 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25431 NET REACTION COORDINATE UP TO THIS POINT = 5.10646 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040460 0.709621 -0.680177 2 6 0 1.129792 1.358589 0.127569 3 6 0 1.131093 -1.358620 0.126431 4 6 0 2.041018 -0.708137 -0.680818 5 1 0 2.629170 1.246903 -1.417020 6 1 0 2.630110 -1.244252 -1.418226 7 6 0 -0.622450 0.693739 -0.986383 8 1 0 -0.332905 1.424207 -1.717621 9 6 0 -0.622417 -0.692683 -0.987317 10 1 0 -0.332138 -1.422407 -1.718936 11 1 0 0.955801 -2.429603 0.027771 12 1 0 0.953985 2.429628 0.030178 13 6 0 0.722446 -0.771144 1.452687 14 1 0 -0.269179 -1.162003 1.756031 15 1 0 1.439193 -1.142432 2.215811 16 6 0 0.722080 0.769569 1.453469 17 1 0 -0.269544 1.159670 1.757791 18 1 0 1.439110 1.140418 2.216545 19 6 0 -2.342860 -0.000525 0.379068 20 1 0 -2.199679 -0.001160 1.467203 21 1 0 -3.384651 -0.000497 0.031806 22 8 0 -1.678073 1.165281 -0.177855 23 8 0 -1.677663 -1.165492 -0.179194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379468 0.000000 3 C 2.398997 2.717210 0.000000 4 C 1.417758 2.398996 1.379399 0.000000 5 H 1.085444 2.155543 3.378643 2.170276 0.000000 6 H 2.170259 3.378642 2.155481 1.085458 2.491156 7 C 2.680504 2.180199 2.919837 3.025342 3.326330 8 H 2.686966 2.355529 3.645264 3.355200 2.982564 9 C 3.025178 2.919062 2.181445 2.681057 3.810440 10 H 3.354666 3.644277 2.355949 2.686958 3.998214 11 H 3.395939 3.793499 1.089709 2.154818 4.290021 12 H 2.154869 1.089733 3.793608 3.395987 2.509875 13 C 2.911861 2.541186 1.507009 2.508873 3.992909 14 H 3.843503 3.310950 2.157549 3.388397 4.926612 15 H 3.489753 3.272857 2.123010 2.990195 4.508041 16 C 2.508818 1.507044 2.541163 2.911768 3.479159 17 H 3.388562 2.157622 3.311330 3.843724 4.299951 18 H 2.989683 2.122992 3.272406 3.489148 3.824968 19 C 4.565063 3.737613 3.738529 4.565354 5.431675 20 H 4.805750 3.837826 3.838543 4.805967 5.761440 21 H 5.517519 4.715557 4.716502 5.517832 6.310400 22 O 3.779872 2.831034 3.788678 4.194556 4.482692 23 O 4.194218 3.787729 2.831928 3.780131 5.089270 6 7 8 9 10 6 H 0.000000 7 C 3.810702 0.000000 8 H 3.998721 1.073372 0.000000 9 C 3.326987 1.386423 2.257960 0.000000 10 H 2.982797 2.258094 2.846614 1.073324 0.000000 11 H 2.509835 3.643440 4.422557 2.556964 2.392534 12 H 4.290066 2.555749 2.392021 3.642687 4.421729 13 C 3.479246 3.147013 3.998023 2.787190 3.405214 14 H 4.299831 3.330077 4.331143 2.805530 3.485279 15 H 3.825556 4.227996 5.019947 3.835693 4.324146 16 C 3.992829 2.786825 3.405490 3.146949 3.997535 17 H 4.926857 2.805731 3.486042 3.330368 4.331128 18 H 4.507404 3.835140 4.324146 4.227870 5.019303 19 C 5.432086 2.303534 3.235102 2.303480 3.235177 20 H 5.761757 2.998436 3.957224 2.998438 3.957162 21 H 6.310853 3.024637 3.795185 3.024512 3.795360 22 O 5.089677 1.410818 2.060921 2.285097 3.298878 23 O 4.483114 2.285119 3.298738 1.410729 2.060885 11 12 13 14 15 11 H 0.000000 12 H 4.859232 0.000000 13 C 2.198938 3.510282 0.000000 14 H 2.468658 4.168274 1.108201 0.000000 15 H 2.584182 4.215689 1.110829 1.769270 0.000000 16 C 3.510263 2.198939 1.540713 2.192056 2.179717 17 H 4.168612 2.468696 2.192071 2.321674 2.903316 18 H 4.215373 2.584107 2.179714 2.903699 2.282850 19 C 4.111569 4.110542 3.338055 2.746854 4.356777 20 H 4.233953 4.233127 3.021904 2.271081 3.886426 21 H 4.973942 4.972854 4.413734 3.745425 5.416952 22 O 4.461252 2.927384 3.488681 3.337836 4.557689 23 O 2.928472 4.460302 2.929005 2.393520 3.930824 16 17 18 19 20 16 C 0.000000 17 H 1.108201 0.000000 18 H 1.110831 1.769272 0.000000 19 C 3.337850 2.746920 4.356761 0.000000 20 H 3.021736 2.270988 3.886579 1.097515 0.000000 21 H 4.413544 3.745518 5.416959 1.098144 1.861323 22 O 2.928915 2.393890 3.930725 1.453000 2.082997 23 O 3.488383 3.337827 4.557528 1.453028 2.082977 21 22 23 21 H 0.000000 22 O 2.077356 0.000000 23 O 2.077388 2.330773 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962076 1.0946157 1.0204726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2014249597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= -0.006332 -0.000003 -0.004123 Rot= 1.000000 0.000000 0.000284 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644723052500E-02 A.U. after 18 cycles NFock= 17 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558365 0.002814299 0.001064498 2 6 0.010297739 0.003187200 0.005078574 3 6 0.010261775 -0.003183934 0.005064554 4 6 -0.000546884 -0.002809645 0.001052597 5 1 -0.000443425 -0.000171325 -0.000423984 6 1 -0.000443160 0.000171839 -0.000423460 7 6 -0.009085915 -0.002873531 -0.007111287 8 1 0.000749061 0.000114268 0.000979591 9 6 -0.009059031 0.002872127 -0.007081265 10 1 0.000756032 -0.000114560 0.000975755 11 1 0.000148180 -0.000054516 0.000150526 12 1 0.000144914 0.000051332 0.000146962 13 6 -0.000095255 0.000036498 -0.000528199 14 1 -0.000040277 -0.000036752 -0.000276654 15 1 -0.000172131 0.000067829 0.000181045 16 6 -0.000097768 -0.000035798 -0.000526506 17 1 -0.000036367 0.000033820 -0.000280642 18 1 -0.000172549 -0.000068422 0.000182392 19 6 -0.000791579 0.000000744 0.000494647 20 1 -0.000024671 0.000000818 0.000012701 21 1 -0.000052588 -0.000000821 0.000034718 22 8 -0.000363618 0.000280228 0.000617350 23 8 -0.000374118 -0.000281698 0.000616086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010297739 RMS 0.002925416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013963 at pt 24 Maximum DWI gradient std dev = 0.029539566 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.25767 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039339 0.714247 -0.678249 2 6 0 1.146193 1.363269 0.135148 3 6 0 1.147446 -1.363289 0.133981 4 6 0 2.039905 -0.712762 -0.678899 5 1 0 2.621705 1.244345 -1.425238 6 1 0 2.622654 -1.241690 -1.426431 7 6 0 -0.636706 0.688466 -0.997245 8 1 0 -0.318613 1.429916 -1.703898 9 6 0 -0.636625 -0.687416 -0.998134 10 1 0 -0.317784 -1.428091 -1.705215 11 1 0 0.959391 -2.431591 0.030974 12 1 0 0.957528 2.431595 0.033341 13 6 0 0.722385 -0.771095 1.452004 14 1 0 -0.270143 -1.162430 1.750832 15 1 0 1.435754 -1.141190 2.219779 16 6 0 0.722020 0.769519 1.452787 17 1 0 -0.270516 1.160086 1.752552 18 1 0 1.435653 1.139164 2.220540 19 6 0 -2.344108 -0.000525 0.379802 20 1 0 -2.200223 -0.001149 1.467730 21 1 0 -3.385820 -0.000505 0.032484 22 8 0 -1.678651 1.165648 -0.177110 23 8 0 -1.678251 -1.165861 -0.178452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371333 0.000000 3 C 2.402363 2.726559 0.000000 4 C 1.427009 2.402352 1.371292 0.000000 5 H 1.085424 2.150833 3.377034 2.173886 0.000000 6 H 2.173872 3.377022 2.150793 1.085433 2.486035 7 C 2.695114 2.217296 2.944923 3.037932 3.333079 8 H 2.669096 2.352060 3.650907 3.347282 2.959317 9 C 3.037724 2.944160 2.218423 2.695620 3.811933 10 H 3.346685 3.649912 2.352391 2.669030 3.982574 11 H 3.400821 3.800883 1.089607 2.150768 4.289096 12 H 2.150805 1.089624 3.800967 3.400854 2.511274 13 C 2.911802 2.543469 1.506173 2.505995 3.993487 14 H 3.841362 3.315961 2.159655 3.382619 4.923694 15 H 3.493641 3.271368 2.117310 2.991802 4.514798 16 C 2.505934 1.506199 2.543444 2.911711 3.480990 17 H 3.382750 2.159709 3.316295 3.841556 4.297719 18 H 2.991316 2.117279 3.270942 3.493063 3.835293 19 C 4.565630 3.755262 3.756128 4.565928 5.428367 20 H 4.805300 3.851742 3.852428 4.805527 5.759471 21 H 5.518004 4.733874 4.734763 5.518321 6.305946 22 O 3.778671 2.848913 3.805145 4.196174 4.478513 23 O 4.195841 3.804252 2.849764 3.778946 5.084604 6 7 8 9 10 6 H 0.000000 7 C 3.812234 0.000000 8 H 3.983154 1.072515 0.000000 9 C 3.333700 1.375882 2.254401 0.000000 10 H 2.959501 2.254495 2.858007 1.072484 0.000000 11 H 2.511242 3.652331 4.422026 2.578465 2.377508 12 H 4.289126 2.577244 2.376950 3.651506 4.421106 13 C 3.481073 3.158523 3.985955 2.803050 3.388455 14 H 4.297622 3.333483 4.319463 2.813674 3.466570 15 H 3.835842 4.241695 5.008356 3.854301 4.308456 16 C 3.993403 2.802742 3.388761 3.158416 3.985431 17 H 4.923910 2.813877 3.467299 3.333703 4.319381 18 H 4.514181 3.853821 4.308503 4.241532 5.007683 19 C 5.428783 2.299171 3.238919 2.299136 3.239017 20 H 5.759796 2.999376 3.955708 2.999381 3.955670 21 H 6.306404 3.015403 3.803799 3.015310 3.804003 22 O 5.085007 1.409246 2.061703 2.278979 3.303717 23 O 4.478950 2.278985 3.303583 1.409175 2.061708 11 12 13 14 15 11 H 0.000000 12 H 4.863187 0.000000 13 C 2.198351 3.510716 0.000000 14 H 2.465854 4.168209 1.107950 0.000000 15 H 2.585135 4.215923 1.111460 1.769307 0.000000 16 C 3.510698 2.198361 1.540614 2.192178 2.179105 17 H 4.168531 2.465870 2.192177 2.322517 2.902676 18 H 4.215603 2.585116 2.179102 2.903050 2.280354 19 C 4.116415 4.115342 3.338678 2.744281 4.355914 20 H 4.237273 4.236403 3.022367 2.270227 3.884019 21 H 4.979060 4.977930 4.414316 3.743024 5.415994 22 O 4.465725 2.931953 3.488547 3.334787 4.556984 23 O 2.933103 4.464738 2.928700 2.388497 3.930541 16 17 18 19 20 16 C 0.000000 17 H 1.107939 0.000000 18 H 1.111464 1.769311 0.000000 19 C 3.338473 2.744311 4.355892 0.000000 20 H 3.022194 2.270102 3.884151 1.097402 0.000000 21 H 4.414130 3.743091 5.415998 1.098086 1.861604 22 O 2.928601 2.388823 3.930435 1.453597 2.083015 23 O 3.488258 3.334746 4.556830 1.453623 2.083009 21 22 23 21 H 0.000000 22 O 2.078045 0.000000 23 O 2.078061 2.331510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8910783 1.0906973 1.0171143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9620114980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000119 0.000000 0.000184 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889769485622E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.55D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.47D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600619 0.003793458 0.001497261 2 6 0.016000938 0.005039368 0.008057542 3 6 0.015969059 -0.005029232 0.008032668 4 6 -0.000599304 -0.003795098 0.001493159 5 1 -0.000637581 -0.000238683 -0.000661301 6 1 -0.000637137 0.000238567 -0.000660268 7 6 -0.014210155 -0.004015917 -0.011258575 8 1 0.001042403 0.000272288 0.001240223 9 6 -0.014176507 0.004015314 -0.011228574 10 1 0.001042278 -0.000271762 0.001240308 11 1 0.000412279 -0.000190595 0.000338987 12 1 0.000410315 0.000189492 0.000337913 13 6 0.000123785 0.000015418 -0.000605319 14 1 -0.000075983 -0.000038410 -0.000502318 15 1 -0.000336946 0.000125750 0.000385507 16 6 0.000124594 -0.000016618 -0.000603029 17 1 -0.000076732 0.000038567 -0.000503587 18 1 -0.000338017 -0.000126578 0.000387288 19 6 -0.001362681 -0.000001898 0.000802845 20 1 -0.000059461 0.000000335 0.000048859 21 1 -0.000101168 -0.000000148 0.000059316 22 8 -0.000953203 0.000486706 0.001050308 23 8 -0.000960157 -0.000490327 0.001050788 ------------------------------------------------------------------- Cartesian Forces: Max 0.016000938 RMS 0.004552214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016867 at pt 45 Maximum DWI gradient std dev = 0.018444645 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.51530 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038783 0.717980 -0.676739 2 6 0 1.162394 1.368310 0.143259 3 6 0 1.163616 -1.368320 0.142068 4 6 0 2.039350 -0.716497 -0.677393 5 1 0 2.614522 1.241801 -1.433289 6 1 0 2.615476 -1.239147 -1.434469 7 6 0 -0.651115 0.684368 -1.008600 8 1 0 -0.306399 1.434854 -1.691694 9 6 0 -0.651003 -0.683317 -1.009460 10 1 0 -0.305577 -1.433023 -1.693015 11 1 0 0.965543 -2.434384 0.035657 12 1 0 0.963659 2.434379 0.038015 13 6 0 0.722652 -0.771096 1.451514 14 1 0 -0.271297 -1.162775 1.744483 15 1 0 1.431354 -1.139663 2.225121 16 6 0 0.722288 0.769519 1.452300 17 1 0 -0.271679 1.160433 1.746191 18 1 0 1.431241 1.137625 2.225903 19 6 0 -2.345539 -0.000527 0.380623 20 1 0 -2.201029 -0.001146 1.468374 21 1 0 -3.387178 -0.000507 0.033231 22 8 0 -1.679525 1.166027 -0.176289 23 8 0 -1.679130 -1.166243 -0.177629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365058 0.000000 3 C 2.406037 2.736631 0.000000 4 C 1.434478 2.406022 1.365027 0.000000 5 H 1.085463 2.147134 3.376331 2.176496 0.000000 6 H 2.176483 3.376315 2.147103 1.085471 2.480948 7 C 2.710501 2.254633 2.971668 3.051348 3.339982 8 H 2.654039 2.351347 3.658062 3.340608 2.938677 9 C 3.051113 2.970916 2.255679 2.710972 3.814363 10 H 3.340008 3.657089 2.351646 2.653974 3.968516 11 H 3.405401 3.809305 1.089517 2.147705 4.288504 12 H 2.147740 1.089530 3.809374 3.405428 2.512434 13 C 2.911874 2.545970 1.505249 2.503781 3.994122 14 H 3.838753 3.320509 2.160777 3.376942 4.920180 15 H 3.498657 3.270538 2.112600 2.995549 4.522745 16 C 2.503722 1.505268 2.545945 2.911784 3.482847 17 H 3.377068 2.160826 3.320825 3.838943 4.294865 18 H 2.995086 2.112558 3.270131 3.498098 3.847167 19 C 4.566897 3.773016 3.773848 4.567194 5.425482 20 H 4.805690 3.865741 3.866405 4.805919 5.757959 21 H 5.519179 4.752302 4.753155 5.519496 6.301937 22 O 3.778493 2.866972 3.822004 4.198218 4.474889 23 O 4.197891 3.821150 2.867794 3.778773 5.080434 6 7 8 9 10 6 H 0.000000 7 C 3.814694 0.000000 8 H 3.969106 1.071764 0.000000 9 C 3.340578 1.367686 2.251854 0.000000 10 H 2.938874 2.251924 2.867877 1.071739 0.000000 11 H 2.512397 3.664788 4.424092 2.602254 2.367864 12 H 4.288531 2.601045 2.367275 3.663928 4.423146 13 C 3.482922 3.171399 3.975540 2.819756 3.373938 14 H 4.294767 3.337014 4.307693 2.821038 3.448275 15 H 3.847680 4.256843 4.998936 3.873884 4.295902 16 C 3.994037 2.819488 3.374251 3.171265 3.975009 17 H 4.920390 2.821255 3.448995 3.337202 4.307586 18 H 4.522143 3.873456 4.295964 4.256660 4.998268 19 C 5.425901 2.295668 3.242362 2.295645 3.242447 20 H 5.758286 3.001259 3.954459 3.001266 3.954414 21 H 6.302398 3.006743 3.811408 3.006674 3.811600 22 O 5.080837 1.407964 2.062570 2.274227 3.308058 23 O 4.475332 2.274223 3.307944 1.407908 2.062574 11 12 13 14 15 11 H 0.000000 12 H 4.868764 0.000000 13 C 2.197765 3.511572 0.000000 14 H 2.463097 4.168533 1.107781 0.000000 15 H 2.585930 4.216153 1.112011 1.769341 0.000000 16 C 3.511558 2.197777 1.540615 2.192336 2.178302 17 H 4.168855 2.463101 2.192335 2.323208 2.901747 18 H 4.215839 2.585935 2.178301 2.902110 2.277288 19 C 4.123824 4.122734 3.339816 2.741059 4.354850 20 H 4.242700 4.241811 3.023411 2.269247 3.881120 21 H 4.986978 4.985828 4.415431 3.740048 5.414823 22 O 4.472613 2.939569 3.488931 3.331033 4.556373 23 O 2.940743 4.471612 2.928959 2.382544 3.930524 16 17 18 19 20 16 C 0.000000 17 H 1.107771 0.000000 18 H 1.112016 1.769345 0.000000 19 C 3.339614 2.741076 4.354827 0.000000 20 H 3.023237 2.269105 3.881242 1.097308 0.000000 21 H 4.415247 3.740100 5.414824 1.098041 1.861876 22 O 2.928860 2.382853 3.930420 1.454158 2.083068 23 O 3.488646 3.330979 4.556225 1.454180 2.083064 21 22 23 21 H 0.000000 22 O 2.078649 0.000000 23 O 2.078661 2.332271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851816 1.0862979 1.0134029 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6720450291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000105 0.000000 0.000194 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120798593897E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.03D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.65D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171141 0.003598767 0.001366795 2 6 0.018456336 0.006104546 0.009798617 3 6 0.018422027 -0.006093701 0.009770928 4 6 -0.000170691 -0.003600401 0.001362822 5 1 -0.000696468 -0.000259654 -0.000748506 6 1 -0.000695988 0.000259397 -0.000747262 7 6 -0.016662390 -0.003576142 -0.013512900 8 1 0.000994564 0.000300443 0.001203278 9 6 -0.016627283 0.003577292 -0.013481337 10 1 0.000993702 -0.000300291 0.001202679 11 1 0.000746816 -0.000312867 0.000543513 12 1 0.000745179 0.000312064 0.000542873 13 6 0.000543181 -0.000044851 -0.000438149 14 1 -0.000110368 -0.000029003 -0.000687573 15 1 -0.000490295 0.000167347 0.000583064 16 6 0.000544044 0.000043985 -0.000434344 17 1 -0.000111189 0.000029335 -0.000688722 18 1 -0.000491414 -0.000168734 0.000585186 19 6 -0.001787553 -0.000002829 0.001016525 20 1 -0.000090250 0.000000299 0.000064834 21 1 -0.000140414 -0.000000158 0.000077964 22 8 -0.001596999 0.000572376 0.001308597 23 8 -0.001603407 -0.000577222 0.001311118 ------------------------------------------------------------------- Cartesian Forces: Max 0.018456336 RMS 0.005309880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011112 at pt 45 Maximum DWI gradient std dev = 0.010302725 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.77295 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038724 0.720929 -0.675599 2 6 0 1.178389 1.373556 0.151761 3 6 0 1.179582 -1.373557 0.150547 4 6 0 2.039291 -0.719447 -0.676256 5 1 0 2.607759 1.239369 -1.440998 6 1 0 2.608717 -1.236717 -1.442165 7 6 0 -0.665594 0.681341 -1.020331 8 1 0 -0.296796 1.438997 -1.681521 9 6 0 -0.665453 -0.680289 -1.021165 10 1 0 -0.295984 -1.437160 -1.682848 11 1 0 0.974585 -2.437989 0.041951 12 1 0 0.972686 2.437978 0.044304 13 6 0 0.723282 -0.771150 1.451262 14 1 0 -0.272646 -1.162968 1.736998 15 1 0 1.425926 -1.137961 2.231848 16 6 0 0.722919 0.769572 1.452051 17 1 0 -0.273036 1.160631 1.738695 18 1 0 1.425803 1.135907 2.232653 19 6 0 -2.347157 -0.000530 0.381521 20 1 0 -2.202047 -0.001143 1.469092 21 1 0 -3.388760 -0.000509 0.034096 22 8 0 -1.680720 1.166397 -0.175426 23 8 0 -1.680329 -1.166616 -0.176765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360376 0.000000 3 C 2.409878 2.747113 0.000000 4 C 1.440376 2.409860 1.360353 0.000000 5 H 1.085549 2.144291 3.376401 2.178290 0.000000 6 H 2.178277 3.376383 2.144267 1.085555 2.476086 7 C 2.726488 2.291993 2.999706 3.065452 3.347117 8 H 2.642376 2.354013 3.666964 3.335677 2.921325 9 C 3.065191 2.998964 2.292963 2.726927 3.817756 10 H 3.335080 3.666019 2.354289 2.642319 3.956517 11 H 3.409697 3.818569 1.089419 2.145415 4.288281 12 H 2.145449 1.089429 3.818625 3.409719 2.513214 13 C 2.912082 2.548644 1.504315 2.502175 3.994822 14 H 3.835638 3.324519 2.161051 3.371284 4.916056 15 H 3.504888 3.270436 2.109030 3.001406 4.531911 16 C 2.502120 1.504328 2.548619 2.911993 3.484690 17 H 3.371407 2.161095 3.324819 3.835823 4.291343 18 H 3.000968 2.108981 3.270047 3.504349 3.860496 19 C 4.568802 3.790828 3.791628 4.569098 5.423109 20 H 4.806789 3.879756 3.880399 4.807018 5.756885 21 H 5.521025 4.770823 4.771642 5.521341 6.298527 22 O 3.779270 2.885216 3.839134 4.200681 4.471918 23 O 4.200359 3.838317 2.886009 3.779554 5.076884 6 7 8 9 10 6 H 0.000000 7 C 3.818115 0.000000 8 H 3.957113 1.071087 0.000000 9 C 3.347691 1.361630 2.250189 0.000000 10 H 2.921540 2.250242 2.876158 1.071067 0.000000 11 H 2.513173 3.680877 4.429197 2.628583 2.364516 12 H 4.288306 2.627391 2.363899 3.679988 4.428236 13 C 3.484757 3.185510 3.967321 2.837205 3.362308 14 H 4.291243 3.340471 4.296170 2.827498 3.430900 15 H 3.860973 4.273287 4.992288 3.894281 4.287113 16 C 3.994736 2.836975 3.362622 3.185353 3.966790 17 H 4.916263 2.827728 3.431608 3.340630 4.296045 18 H 4.531326 3.893903 4.287187 4.273085 4.991631 19 C 5.423530 2.292988 3.245360 2.292974 3.245433 20 H 5.757214 3.003948 3.953524 3.003955 3.953473 21 H 6.298991 2.998728 3.817822 2.998680 3.818000 22 O 5.077288 1.406992 2.063463 2.270747 3.311846 23 O 4.472367 2.270736 3.311749 1.406948 2.063466 11 12 13 14 15 11 H 0.000000 12 H 4.875968 0.000000 13 C 2.197194 3.512867 0.000000 14 H 2.460579 4.169278 1.107718 0.000000 15 H 2.586394 4.216410 1.112463 1.769364 0.000000 16 C 3.512858 2.197207 1.540722 2.192499 2.177380 17 H 4.169600 2.460570 2.192497 2.323599 2.900551 18 H 4.216102 2.586422 2.177379 2.900902 2.273868 19 C 4.134064 4.132965 3.341526 2.737185 4.353575 20 H 4.250405 4.249502 3.025025 2.268083 3.877672 21 H 4.998015 4.996853 4.417141 3.736490 5.413420 22 O 4.482131 2.950554 3.489904 3.326557 4.555907 23 O 2.951744 4.481123 2.929882 2.375726 3.930783 16 17 18 19 20 16 C 0.000000 17 H 1.107708 0.000000 18 H 1.112469 1.769367 0.000000 19 C 3.341326 2.737187 4.353552 0.000000 20 H 3.024850 2.267926 3.877784 1.097210 0.000000 21 H 4.416959 3.736528 5.413420 1.098017 1.862124 22 O 2.929784 2.376020 3.930683 1.454663 2.083116 23 O 3.489623 3.326491 4.555762 1.454682 2.083114 21 22 23 21 H 0.000000 22 O 2.079175 0.000000 23 O 2.079184 2.333014 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786281 1.0814383 1.0093745 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3341310902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155614632874E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=4.93D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.54D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282167 0.002981610 0.001092364 2 6 0.019103657 0.006447719 0.010536065 3 6 0.019070174 -0.006436927 0.010507888 4 6 0.000281375 -0.002983261 0.001089103 5 1 -0.000676175 -0.000252745 -0.000740907 6 1 -0.000675663 0.000252401 -0.000739633 7 6 -0.017446763 -0.002733421 -0.014438006 8 1 0.000772319 0.000268533 0.001000149 9 6 -0.017413408 0.002735969 -0.014407569 10 1 0.000771105 -0.000268474 0.000999291 11 1 0.001076693 -0.000410808 0.000728977 12 1 0.001075551 0.000410236 0.000728771 13 6 0.001007635 -0.000107041 -0.000142619 14 1 -0.000131264 -0.000010158 -0.000827603 15 1 -0.000616890 0.000185319 0.000739261 16 6 0.001008895 0.000106379 -0.000137508 17 1 -0.000132112 0.000010651 -0.000828696 18 1 -0.000618009 -0.000187037 0.000741612 19 6 -0.002082304 -0.000003177 0.001138166 20 1 -0.000114438 0.000000280 0.000075212 21 1 -0.000171138 -0.000000207 0.000095435 22 8 -0.002183065 0.000563465 0.001393122 23 8 -0.002188339 -0.000569307 0.001397125 ------------------------------------------------------------------- Cartesian Forces: Max 0.019103657 RMS 0.005551319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006703 at pt 34 Maximum DWI gradient std dev = 0.007197677 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03062 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039035 0.723231 -0.674740 2 6 0 1.194200 1.378813 0.160484 3 6 0 1.195366 -1.378805 0.159246 4 6 0 2.039602 -0.721751 -0.675399 5 1 0 2.601507 1.237094 -1.448207 6 1 0 2.602469 -1.234445 -1.449362 7 6 0 -0.680059 0.679147 -1.032292 8 1 0 -0.290008 1.442355 -1.673641 9 6 0 -0.679892 -0.678093 -1.033102 10 1 0 -0.289210 -1.440514 -1.674976 11 1 0 0.986565 -2.442316 0.049835 12 1 0 0.984657 2.442300 0.052187 13 6 0 0.724281 -0.771248 1.451273 14 1 0 -0.274135 -1.162969 1.728447 15 1 0 1.419515 -1.136230 2.239799 16 6 0 0.723919 0.769669 1.452067 17 1 0 -0.274535 1.160637 1.730134 18 1 0 1.419382 1.134159 2.240628 19 6 0 -2.348956 -0.000532 0.382479 20 1 0 -2.203248 -0.001140 1.469873 21 1 0 -3.390579 -0.000511 0.035119 22 8 0 -1.682231 1.166732 -0.174571 23 8 0 -1.681843 -1.166955 -0.175906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356883 0.000000 3 C 2.413684 2.757618 0.000000 4 C 1.444983 2.413664 1.356867 0.000000 5 H 1.085670 2.142075 3.376991 2.179459 0.000000 6 H 2.179448 3.376972 2.142055 1.085676 2.471539 7 C 2.742857 2.329183 3.028556 3.080007 3.354544 8 H 2.634272 2.360281 3.677602 3.332705 2.907544 9 C 3.079724 3.027825 2.330082 2.743265 3.822019 10 H 3.332116 3.676686 2.360539 2.634225 3.946803 11 H 3.413707 3.828366 1.089323 2.143641 4.288383 12 H 2.143673 1.089331 3.828408 3.413724 2.513545 13 C 2.912384 2.551415 1.503456 2.501050 3.995547 14 H 3.831947 3.327938 2.160650 3.365491 4.911288 15 H 3.512256 3.271049 2.106605 3.009100 4.542154 16 C 2.500999 1.503465 2.551390 2.912296 3.486462 17 H 3.365613 2.160690 3.328222 3.832128 4.287110 18 H 3.008688 2.106552 3.270676 3.511737 3.874987 19 C 4.571216 3.808652 3.809421 4.571510 5.421274 20 H 4.808435 3.893767 3.894391 4.808664 5.756222 21 H 5.523442 4.789410 4.790197 5.523757 6.295793 22 O 3.780832 2.903635 3.856392 4.203479 4.469621 23 O 4.203163 3.855608 2.904400 3.781118 5.073981 6 7 8 9 10 6 H 0.000000 7 C 3.822405 0.000000 8 H 3.947402 1.070493 0.000000 9 C 3.355100 1.357240 2.249132 0.000000 10 H 2.907779 2.249171 2.882870 1.070477 0.000000 11 H 2.513501 3.700293 4.437418 2.657502 2.367737 12 H 4.288405 2.656329 2.367096 3.699382 4.436449 13 C 3.486520 3.200611 3.961553 2.855258 3.353880 14 H 4.287007 3.343627 4.285110 2.833001 3.414754 15 H 3.875426 4.290733 4.988645 3.915262 4.282265 16 C 3.995462 2.855064 3.354192 3.200432 3.961027 17 H 4.911493 2.833245 3.415448 3.343757 4.284971 18 H 4.541586 3.914933 4.282348 4.290515 4.988004 19 C 5.421697 2.291017 3.247894 2.291011 3.247956 20 H 5.756552 3.007278 3.952954 3.007285 3.952899 21 H 6.296261 2.991357 3.822991 2.991327 3.823156 22 O 5.074387 1.406333 2.064331 2.268289 3.315035 23 O 4.470075 2.268272 3.314953 1.406299 2.064333 11 12 13 14 15 11 H 0.000000 12 H 4.884618 0.000000 13 C 2.196655 3.514560 0.000000 14 H 2.458421 4.170416 1.107748 0.000000 15 H 2.586358 4.216709 1.112806 1.769364 0.000000 16 C 3.514554 2.196667 1.540917 2.192621 2.176425 17 H 4.170738 2.458400 2.192618 2.323607 2.899166 18 H 4.216407 2.586406 2.176425 2.899505 2.270390 19 C 4.147127 4.146023 3.343817 2.732722 4.352106 20 H 4.260371 4.259457 3.027183 2.266756 3.873710 21 H 5.012187 5.011019 4.419457 3.732411 5.411791 22 O 4.494225 2.964926 3.491480 3.321402 4.555617 23 O 2.966126 4.493214 2.931506 2.368167 3.931284 16 17 18 19 20 16 C 0.000000 17 H 1.107740 0.000000 18 H 1.112812 1.769367 0.000000 19 C 3.343620 2.732712 4.352082 0.000000 20 H 3.027007 2.266583 3.873812 1.097113 0.000000 21 H 4.419278 3.732435 5.411790 1.098015 1.862330 22 O 2.931411 2.368448 3.931190 1.455106 2.083165 23 O 3.491203 3.321324 4.555476 1.455121 2.083165 21 22 23 21 H 0.000000 22 O 2.079634 0.000000 23 O 2.079640 2.333687 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716254 1.0761810 1.0050996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9569696555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190973350295E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.12D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.09D-09 Max=5.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621406 0.002318542 0.000826475 2 6 0.018785088 0.006275960 0.010597773 3 6 0.018753998 -0.006265898 0.010570882 4 6 0.000619681 -0.002320173 0.000823739 5 1 -0.000612952 -0.000230454 -0.000680066 6 1 -0.000612443 0.000230068 -0.000678876 7 6 -0.017271895 -0.001944313 -0.014483925 8 1 0.000489239 0.000214585 0.000731820 9 6 -0.017242252 0.001947993 -0.014456108 10 1 0.000488017 -0.000214602 0.000730861 11 1 0.001359849 -0.000475512 0.000878763 12 1 0.001359224 0.000475195 0.000878932 13 6 0.001436147 -0.000152641 0.000187598 14 1 -0.000138114 0.000012753 -0.000922388 15 1 -0.000709348 0.000179679 0.000841198 16 6 0.001437823 0.000152194 0.000193657 17 1 -0.000138935 -0.000012124 -0.000923432 18 1 -0.000710444 -0.000181613 0.000843651 19 6 -0.002272578 -0.000003181 0.001188688 20 1 -0.000129739 0.000000264 0.000080331 21 1 -0.000194514 -0.000000262 0.000112541 22 8 -0.002656690 0.000482568 0.001326367 23 8 -0.002660570 -0.000489027 0.001331520 ------------------------------------------------------------------- Cartesian Forces: Max 0.018785088 RMS 0.005496413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004019 at pt 34 Maximum DWI gradient std dev = 0.005226029 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28829 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039614 0.725024 -0.674091 2 6 0 1.209855 1.383922 0.169301 3 6 0 1.210995 -1.383906 0.168042 4 6 0 2.040178 -0.723545 -0.674753 5 1 0 2.595841 1.235008 -1.454810 6 1 0 2.596808 -1.232363 -1.455952 7 6 0 -0.694465 0.677565 -1.044343 8 1 0 -0.286036 1.444987 -1.668133 9 6 0 -0.694274 -0.676508 -1.045130 10 1 0 -0.285251 -1.443144 -1.669476 11 1 0 1.001379 -2.447230 0.059228 12 1 0 0.999467 2.447211 0.061583 13 6 0 0.725642 -0.771375 1.451554 14 1 0 -0.275697 -1.162755 1.718936 15 1 0 1.412222 -1.134619 2.248744 16 6 0 0.725281 0.769796 1.452354 17 1 0 -0.276105 1.160430 1.720613 18 1 0 1.412079 1.132528 2.249599 19 6 0 -2.350928 -0.000535 0.383483 20 1 0 -2.204587 -0.001138 1.470697 21 1 0 -3.392641 -0.000514 0.036337 22 8 0 -1.684042 1.167007 -0.173775 23 8 0 -1.683656 -1.167235 -0.175107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354237 0.000000 3 C 2.417309 2.767829 0.000000 4 C 1.448570 2.417288 1.354224 0.000000 5 H 1.085815 2.140297 3.377892 2.180179 0.000000 6 H 2.180169 3.377875 2.140280 1.085820 2.467372 7 C 2.759443 2.366073 3.057829 3.094832 3.362341 8 H 2.629660 2.370144 3.689888 3.331758 2.897380 9 C 3.094528 3.057110 2.366908 2.759823 3.827086 10 H 3.331177 3.689003 2.370387 2.629623 3.939450 11 H 3.417438 3.838398 1.089236 2.142176 4.288763 12 H 2.142206 1.089243 3.838429 3.417450 2.513422 13 C 2.912748 2.554201 1.502720 2.500295 3.996270 14 H 3.827656 3.330735 2.159730 3.359454 4.905880 15 H 3.520633 3.272321 2.105221 3.018301 4.553284 16 C 2.500249 1.502726 2.554175 2.912663 3.488125 17 H 3.359574 2.159767 3.331005 3.827834 4.282166 18 H 3.017917 2.105168 3.271965 3.520135 3.890300 19 C 4.574030 3.826456 3.827196 4.574322 5.420001 20 H 4.810475 3.907740 3.908345 4.810703 5.755932 21 H 5.526346 4.808046 4.808803 5.526658 6.293802 22 O 3.783025 2.922224 3.873660 4.206541 4.468006 23 O 4.206230 3.872909 2.922962 3.783312 5.071736 6 7 8 9 10 6 H 0.000000 7 C 3.827496 0.000000 8 H 3.940052 1.069983 0.000000 9 C 3.362882 1.354073 2.248450 0.000000 10 H 2.897634 2.248478 2.888131 1.069971 0.000000 11 H 2.513377 3.722646 4.448658 2.688922 2.377398 12 H 4.288785 2.687773 2.376739 3.721719 4.447687 13 C 3.488176 3.216463 3.958308 2.873777 3.348732 14 H 4.282061 3.346320 4.274653 2.837553 3.400006 15 H 3.890703 4.308893 4.988023 3.936597 4.281244 16 C 3.996186 2.873618 3.349042 3.216265 3.957790 17 H 4.906084 2.837810 3.400687 3.346423 4.274504 18 H 4.552736 3.936314 4.281337 4.308663 4.987400 19 C 5.420425 2.289623 3.249990 2.289623 3.250043 20 H 5.756265 3.011068 3.952767 3.011072 3.952710 21 H 6.294273 2.984596 3.826968 2.984580 3.827120 22 O 5.072143 1.405953 2.065139 2.266594 3.317624 23 O 4.468465 2.266574 3.317555 1.405927 2.065139 11 12 13 14 15 11 H 0.000000 12 H 4.894441 0.000000 13 C 2.196154 3.516575 0.000000 14 H 2.456711 4.171896 1.107858 0.000000 15 H 2.585676 4.217054 1.113036 1.769338 0.000000 16 C 3.516573 2.196166 1.541172 2.192665 2.175528 17 H 4.172215 2.456679 2.192661 2.323186 2.897692 18 H 4.216760 2.585741 2.175527 2.898019 2.267147 19 C 4.162862 4.161758 3.346677 2.727778 4.350476 20 H 4.272450 4.271531 3.029830 2.265303 3.869295 21 H 5.029349 5.028181 4.422365 3.727906 5.409958 22 O 4.508712 2.982539 3.493651 3.315658 4.555539 23 O 2.983741 4.507704 2.933845 2.360036 3.931994 16 17 18 19 20 16 C 0.000000 17 H 1.107850 0.000000 18 H 1.113043 1.769341 0.000000 19 C 3.346484 2.727755 4.350453 0.000000 20 H 3.029654 2.265114 3.869387 1.097019 0.000000 21 H 4.422190 3.727918 5.409958 1.098033 1.862488 22 O 2.933754 2.360305 3.931908 1.455482 2.083223 23 O 3.493379 3.315567 4.555402 1.455494 2.083224 21 22 23 21 H 0.000000 22 O 2.080039 0.000000 23 O 2.080042 2.334243 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643689 1.0705880 1.0006385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5494518732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000061 0.000000 0.000198 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225515498844E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834869 0.001747272 0.000607881 2 6 0.017961970 0.005785552 0.010250020 3 6 0.017934040 -0.005776612 0.010225446 4 6 0.000832576 -0.001748873 0.000605406 5 1 -0.000529536 -0.000200724 -0.000594321 6 1 -0.000529067 0.000200331 -0.000593290 7 6 -0.016571322 -0.001337615 -0.013969702 8 1 0.000212141 0.000159154 0.000460212 9 6 -0.016546237 0.001342032 -0.013945389 10 1 0.000210970 -0.000159166 0.000459338 11 1 0.001576459 -0.000506581 0.000987496 12 1 0.001576309 0.000506501 0.000987964 13 6 0.001791988 -0.000176004 0.000496212 14 1 -0.000132017 0.000035365 -0.000975646 15 1 -0.000766037 0.000156386 0.000890288 16 6 0.001793990 0.000175779 0.000502821 17 1 -0.000132773 -0.000034622 -0.000976624 18 1 -0.000767082 -0.000158421 0.000892726 19 6 -0.002381889 -0.000002992 0.001186921 20 1 -0.000135494 0.000000246 0.000080927 21 1 -0.000211520 -0.000000310 0.000129048 22 8 -0.003009987 0.000357252 0.001143124 23 8 -0.003012351 -0.000363951 0.001149143 ------------------------------------------------------------------- Cartesian Forces: Max 0.017961970 RMS 0.005274837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002419 at pt 34 Maximum DWI gradient std dev = 0.003933878 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54599 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040382 0.726421 -0.673602 2 6 0 1.225377 1.388767 0.178134 3 6 0 1.226494 -1.388744 0.176854 4 6 0 2.040945 -0.724944 -0.674266 5 1 0 2.590810 1.233135 -1.460750 6 1 0 2.591782 -1.230493 -1.461883 7 6 0 -0.708787 0.676421 -1.056362 8 1 0 -0.284721 1.446984 -1.664925 9 6 0 -0.708576 -0.675359 -1.057130 10 1 0 -0.283948 -1.445139 -1.666276 11 1 0 1.018815 -2.452572 0.070011 12 1 0 1.016903 2.452552 0.072372 13 6 0 0.727349 -0.771519 1.452100 14 1 0 -0.277247 -1.162325 1.708601 15 1 0 1.404187 -1.133243 2.258435 16 6 0 0.726991 0.769939 1.452905 17 1 0 -0.277663 1.160009 1.710269 18 1 0 1.404034 1.131131 2.259316 19 6 0 -2.353064 -0.000538 0.384518 20 1 0 -2.206003 -0.001135 1.471545 21 1 0 -3.394949 -0.000517 0.037783 22 8 0 -1.686140 1.167206 -0.173091 23 8 0 -1.685755 -1.167438 -0.174419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352180 0.000000 3 C 2.420664 2.777512 0.000000 4 C 1.451365 2.420643 1.352171 0.000000 5 H 1.085971 2.138825 3.378958 2.180592 0.000000 6 H 2.180583 3.378941 2.138811 1.085975 2.463629 7 C 2.776137 2.402583 3.087238 3.109798 3.370579 8 H 2.628315 2.383412 3.703684 3.332776 2.890692 9 C 3.109478 3.086530 2.403358 2.776492 3.832911 10 H 3.332204 3.702828 2.383641 2.628287 3.934416 11 H 3.420900 3.848408 1.089162 2.140887 4.289386 12 H 2.140915 1.089167 3.848429 3.420908 2.512892 13 C 2.913158 2.556923 1.502120 2.499827 3.996976 14 H 3.822782 3.332909 2.158414 3.353114 4.899875 15 H 3.529864 3.274166 2.104717 3.028681 4.565103 16 C 2.499785 1.502125 2.556898 2.913076 3.489665 17 H 3.353234 2.158448 3.333166 3.822957 4.276546 18 H 3.028323 2.104665 3.273826 3.529387 3.906116 19 C 4.577167 3.844217 3.844929 4.577456 5.419304 20 H 4.812773 3.921621 3.922209 4.813001 5.755971 21 H 5.529678 4.826720 4.827448 5.529986 6.292600 22 O 3.785733 2.940983 3.890859 4.209818 4.467071 23 O 4.209511 3.890137 2.941695 3.786019 5.070149 6 7 8 9 10 6 H 0.000000 7 C 3.833343 0.000000 8 H 3.935020 1.069555 0.000000 9 C 3.371107 1.351780 2.247979 0.000000 10 H 2.890964 2.247999 2.892123 1.069546 0.000000 11 H 2.512846 3.747521 4.462706 2.722647 2.393074 12 H 4.289406 2.721523 2.392404 3.746583 4.461738 13 C 3.489708 3.232862 3.957510 2.892639 3.346753 14 H 4.276440 3.348467 4.264883 2.841205 3.386713 15 H 3.906482 4.327519 4.990264 3.958079 4.283741 16 C 3.996894 2.892512 3.347061 3.232648 3.957002 17 H 4.900078 2.841473 3.387379 3.348545 4.264726 18 H 4.564574 3.957839 4.283845 4.327278 4.989662 19 C 5.419731 2.288680 3.251704 2.288684 3.251749 20 H 5.756306 3.015137 3.952951 3.015139 3.952893 21 H 6.293074 2.978400 3.829882 2.978397 3.830023 22 O 5.070558 1.405794 2.065870 2.265436 3.319652 23 O 4.467534 2.265415 3.319594 1.405773 2.065870 11 12 13 14 15 11 H 0.000000 12 H 4.905125 0.000000 13 C 2.195691 3.518824 0.000000 14 H 2.455502 4.173657 1.108033 0.000000 15 H 2.584248 4.217439 1.113162 1.769289 0.000000 16 C 3.518826 2.195702 1.541458 2.192606 2.174759 17 H 4.173972 2.455459 2.192601 2.322335 2.896223 18 H 4.217153 2.584328 2.174759 2.896538 2.264374 19 C 4.181023 4.179924 3.350088 2.722492 4.348738 20 H 4.286408 4.285487 3.032891 2.263771 3.864497 21 H 5.049249 5.048088 4.425842 3.723103 5.407963 22 O 4.525336 3.003134 3.496403 3.309451 4.555712 23 O 3.004332 4.524334 2.936901 2.351529 3.932898 16 17 18 19 20 16 C 0.000000 17 H 1.108025 0.000000 18 H 1.113169 1.769291 0.000000 19 C 3.349899 2.722457 4.348715 0.000000 20 H 3.032715 2.263568 3.864580 1.096930 0.000000 21 H 4.425671 3.723103 5.407964 1.098066 1.862596 22 O 2.936816 2.351788 3.932821 1.455795 2.083292 23 O 3.496135 3.309347 4.555577 1.455805 2.083295 21 22 23 21 H 0.000000 22 O 2.080402 0.000000 23 O 2.080403 2.334644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570222 1.0647140 0.9960372 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1194245030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000055 0.000000 0.000193 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258498368906E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951970 0.001296198 0.000434734 2 6 0.016887264 0.005130336 0.009680277 3 6 0.016862730 -0.005122690 0.009658460 4 6 0.000949390 -0.001297766 0.000432308 5 1 -0.000440417 -0.000168542 -0.000501978 6 1 -0.000440015 0.000168175 -0.000501148 7 6 -0.015598431 -0.000908206 -0.013119010 8 1 -0.000026281 0.000111552 0.000219309 9 6 -0.015578091 0.000913009 -0.013098572 10 1 -0.000027296 -0.000111555 0.000218550 11 1 0.001721448 -0.000507632 0.001056102 12 1 0.001721699 0.000507746 0.001056785 13 6 0.002064623 -0.000178822 0.000755653 14 1 -0.000115161 0.000054710 -0.000992796 15 1 -0.000789345 0.000123637 0.000895162 16 6 0.002066821 0.000178807 0.000762432 17 1 -0.000115824 -0.000053873 -0.000993686 18 1 -0.000790311 -0.000125674 0.000897490 19 6 -0.002429288 -0.000002716 0.001147806 20 1 -0.000132300 0.000000232 0.000077955 21 1 -0.000223176 -0.000000348 0.000144524 22 8 -0.003259535 0.000215591 0.000881473 23 8 -0.003260473 -0.000222167 0.000888169 ------------------------------------------------------------------- Cartesian Forces: Max 0.016887264 RMS 0.004964481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001446 at pt 34 Maximum DWI gradient std dev = 0.003086655 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80369 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041292 0.727513 -0.673243 2 6 0 1.240788 1.393272 0.186941 3 6 0 1.241884 -1.393242 0.185642 4 6 0 2.041852 -0.726038 -0.673909 5 1 0 2.586435 1.231487 -1.466022 6 1 0 2.587410 -1.228849 -1.467146 7 6 0 -0.723013 0.675584 -1.068252 8 1 0 -0.285815 1.448454 -1.663838 9 6 0 -0.722786 -0.674518 -1.069002 10 1 0 -0.285053 -1.446607 -1.665197 11 1 0 1.038590 -2.458176 0.082040 12 1 0 1.036683 2.458158 0.084410 13 6 0 0.729387 -0.771664 1.452894 14 1 0 -0.278698 -1.161695 1.697595 15 1 0 1.395572 -1.132175 2.268637 16 6 0 0.729030 0.770085 1.453706 17 1 0 -0.279122 1.159388 1.699254 18 1 0 1.395409 1.130040 2.269544 19 6 0 -2.355358 -0.000540 0.385570 20 1 0 -2.207430 -0.001132 1.472395 21 1 0 -3.397507 -0.000521 0.039488 22 8 0 -1.688519 1.167317 -0.172567 23 8 0 -1.688134 -1.167554 -0.173890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350539 0.000000 3 C 2.423703 2.786514 0.000000 4 C 1.453551 2.423682 1.350532 0.000000 5 H 1.086126 2.137574 3.380090 2.180807 0.000000 6 H 2.180798 3.380075 2.137562 1.086130 2.460337 7 C 2.792868 2.438668 3.116587 3.124825 3.379304 8 H 2.629916 2.399781 3.718827 3.335627 2.887218 9 C 3.124490 3.115890 2.439390 2.793201 3.839456 10 H 3.335064 3.717999 2.399998 2.629897 3.931578 11 H 3.424103 3.858178 1.089104 2.139696 4.290214 12 H 2.139721 1.089108 3.858191 3.424108 2.512029 13 C 2.913603 2.559515 1.501646 2.499587 3.997663 14 H 3.817372 3.334482 2.156800 3.346458 4.893340 15 H 3.539781 3.276477 2.104910 3.039935 4.577416 16 C 2.499550 1.501650 2.559490 2.913525 3.491082 17 H 3.346577 2.156831 3.334726 3.817545 4.270314 18 H 3.039603 2.104860 3.276152 3.539326 3.922154 19 C 4.580576 3.861921 3.862608 4.580862 5.419189 20 H 4.815218 3.935348 3.935921 4.815444 5.756283 21 H 5.533403 4.845429 4.846130 5.533708 6.292215 22 O 3.788877 2.959923 3.907945 4.213288 4.466808 23 O 4.212985 3.907251 2.960609 3.789162 5.069215 6 7 8 9 10 6 H 0.000000 7 C 3.839907 0.000000 8 H 3.932183 1.069202 0.000000 9 C 3.379822 1.350103 2.247617 0.000000 10 H 2.887506 2.247631 2.895061 1.069195 0.000000 11 H 2.511984 3.774503 4.479274 2.758401 2.414154 12 H 4.290233 2.757305 2.413478 3.773559 4.478314 13 C 3.491118 3.249642 3.958987 2.911735 3.347705 14 H 4.270207 3.350062 4.255838 2.844049 3.374845 15 H 3.922486 4.346404 4.995105 3.979538 4.289338 16 C 3.997585 2.911638 3.348011 3.249416 3.958490 17 H 4.893544 2.844326 3.375499 3.350118 4.255675 18 H 4.576907 3.979338 4.289453 4.346156 4.994522 19 C 5.419618 2.288076 3.253102 2.288083 3.253140 20 H 5.756621 3.019326 3.953463 3.019324 3.953405 21 H 6.292692 2.972730 3.831902 2.972735 3.832033 22 O 5.069627 1.405793 2.066520 2.264640 3.321183 23 O 4.467275 2.264619 3.321135 1.405776 2.066519 11 12 13 14 15 11 H 0.000000 12 H 4.916335 0.000000 13 C 2.195261 3.521212 0.000000 14 H 2.454818 4.175635 1.108259 0.000000 15 H 2.582038 4.217836 1.113197 1.769221 0.000000 16 C 3.521216 2.195271 1.541749 2.192435 2.174162 17 H 4.175945 2.454765 2.192429 2.321083 2.894833 18 H 4.217558 2.582130 2.174163 2.895136 2.262216 19 C 4.201308 4.200219 3.354022 2.717021 4.346955 20 H 4.301953 4.301033 3.036279 2.262217 3.859388 21 H 5.071571 5.070420 4.429857 3.718146 5.405862 22 O 4.543803 3.026389 3.499720 3.302937 4.556178 23 O 3.027578 4.542811 2.940674 2.342861 3.934009 16 17 18 19 20 16 C 0.000000 17 H 1.108252 0.000000 18 H 1.113203 1.769223 0.000000 19 C 3.353838 2.716975 4.346933 0.000000 20 H 3.036103 2.262000 3.859462 1.096846 0.000000 21 H 4.429690 3.718136 5.405864 1.098111 1.862662 22 O 2.940595 2.343112 3.933943 1.456051 2.083374 23 O 3.499456 3.302823 4.556045 1.456058 2.083378 21 22 23 21 H 0.000000 22 O 2.080734 0.000000 23 O 2.080733 2.334872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497118 1.0586032 0.9913265 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6732034779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289533147672E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.68D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005767 0.000954412 0.000297954 2 6 0.015704132 0.004417146 0.009007411 3 6 0.015682924 -0.004410817 0.008988429 4 6 0.001003086 -0.000955934 0.000295461 5 1 -0.000354818 -0.000137047 -0.000413985 6 1 -0.000354500 0.000136725 -0.000413371 7 6 -0.014498998 -0.000615424 -0.012086725 8 1 -0.000214268 0.000074736 0.000023979 9 6 -0.014483101 0.000620276 -0.012070160 10 1 -0.000215125 -0.000074713 0.000023343 11 1 0.001798762 -0.000484353 0.001088510 12 1 0.001799321 0.000484609 0.001089325 13 6 0.002257917 -0.000166405 0.000957048 14 1 -0.000090251 0.000069157 -0.000980002 15 1 -0.000783947 0.000088944 0.000866955 16 6 0.002260177 0.000166570 0.000963681 17 1 -0.000090805 -0.000068249 -0.000980784 18 1 -0.000784811 -0.000090907 0.000869103 19 6 -0.002429604 -0.000002410 0.001082823 20 1 -0.000121575 0.000000217 0.000072268 21 1 -0.000230383 -0.000000373 0.000158633 22 8 -0.003430126 0.000080798 0.000576475 23 8 -0.003429772 -0.000086958 0.000583631 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704132 RMS 0.004612922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000839 at pt 34 Maximum DWI gradient std dev = 0.002565150 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.06141 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042313 0.728370 -0.672991 2 6 0 1.256110 1.397389 0.195703 3 6 0 1.257186 -1.397353 0.194386 4 6 0 2.042870 -0.726896 -0.673660 5 1 0 2.582704 1.230068 -1.470656 6 1 0 2.583682 -1.227434 -1.471773 7 6 0 -0.737141 0.674965 -1.079937 8 1 0 -0.289028 1.449505 -1.664628 9 6 0 -0.736899 -0.673894 -1.080672 10 1 0 -0.288276 -1.447656 -1.665992 11 1 0 1.060387 -2.463879 0.095158 12 1 0 1.058488 2.463864 0.097538 13 6 0 0.731738 -0.771800 1.453920 14 1 0 -0.279963 -1.160892 1.686078 15 1 0 1.386550 -1.131438 2.279147 16 6 0 0.731384 0.770221 1.454739 17 1 0 -0.280393 1.158596 1.687728 18 1 0 1.386378 1.129281 2.280080 19 6 0 -2.357805 -0.000542 0.386627 20 1 0 -2.208797 -0.001130 1.473227 21 1 0 -3.400318 -0.000526 0.041479 22 8 0 -1.691180 1.167342 -0.172243 23 8 0 -1.690795 -1.167583 -0.173561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349195 0.000000 3 C 2.426410 2.794742 0.000000 4 C 1.455267 2.426390 1.349190 0.000000 5 H 1.086275 2.136492 3.381228 2.180902 0.000000 6 H 2.180895 3.381215 2.136481 1.086278 2.457502 7 C 2.809594 2.474309 3.145750 3.139863 3.388535 8 H 2.634109 2.418884 3.735145 3.340133 2.886628 9 C 3.139517 3.145065 2.474983 2.809909 3.846677 10 H 3.339579 3.734343 2.419089 2.634096 3.930762 11 H 3.427052 3.867532 1.089062 2.138566 4.291209 12 H 2.138589 1.089064 3.867539 3.427055 2.510920 13 C 2.914081 2.561925 1.501279 2.499536 3.998337 14 H 3.811493 3.335496 2.154968 3.339501 4.886360 15 H 3.550216 3.279134 2.105629 3.051799 4.590046 16 C 2.499504 1.501282 2.561900 2.914007 3.492389 17 H 3.339619 2.154995 3.335730 3.811665 4.263546 18 H 3.051492 2.105583 3.278824 3.549782 3.938194 19 C 4.584227 3.879568 3.880232 4.584511 5.419643 20 H 4.817712 3.948861 3.949419 4.817938 5.756802 21 H 5.537507 4.864183 4.864859 5.537809 6.292651 22 O 3.792416 2.979065 3.924913 4.216953 4.467202 23 O 4.216653 3.924243 2.979727 3.792698 5.068923 6 7 8 9 10 6 H 0.000000 7 C 3.847145 0.000000 8 H 3.931368 1.068915 0.000000 9 C 3.389045 1.348859 2.247313 0.000000 10 H 2.886930 2.247323 2.897161 1.068910 0.000000 11 H 2.510876 3.803196 4.498037 2.795865 2.439929 12 H 4.291227 2.794797 2.439252 3.802252 4.497088 13 C 3.492418 3.266676 3.962512 2.930980 3.351278 14 H 4.263439 3.351152 4.247526 2.846202 3.364324 15 H 3.938495 4.365386 5.002218 4.000846 4.297576 16 C 3.998263 2.930908 3.351584 3.266441 3.962026 17 H 4.886565 2.846487 3.364965 3.351188 4.247358 18 H 4.589558 4.000681 4.297702 4.365135 5.001655 19 C 5.420075 2.287722 3.254246 2.287729 3.254279 20 H 5.757143 3.023495 3.954236 3.023490 3.954179 21 H 6.293130 2.967553 3.833212 2.967566 3.833333 22 O 5.069337 1.405893 2.067089 2.264078 3.322295 23 O 4.467672 2.264058 3.322255 1.405880 2.067088 11 12 13 14 15 11 H 0.000000 12 H 4.927744 0.000000 13 C 2.194852 3.523643 0.000000 14 H 2.454656 4.177770 1.108525 0.000000 15 H 2.579067 4.218204 1.113156 1.769141 0.000000 16 C 3.523650 2.194862 1.542021 2.192153 2.173752 17 H 4.178074 2.454594 2.192146 2.319489 2.893568 18 H 4.217932 2.579169 2.173753 2.893859 2.260720 19 C 4.223389 4.222313 3.358457 2.711533 4.345198 20 H 4.318769 4.317854 3.039910 2.260698 3.854039 21 H 5.095966 5.094831 4.434381 3.713188 5.403722 22 O 4.563813 3.051954 3.503600 3.296296 4.556987 23 O 3.053128 4.562834 2.945166 2.334255 3.935369 16 17 18 19 20 16 C 0.000000 17 H 1.108518 0.000000 18 H 1.113162 1.769143 0.000000 19 C 3.358277 2.711477 4.345178 0.000000 20 H 3.039734 2.260468 3.854105 1.096769 0.000000 21 H 4.434220 3.713169 5.403726 1.098162 1.862692 22 O 2.945096 2.334500 3.935315 1.456255 2.083465 23 O 3.503340 3.296170 4.556855 1.456261 2.083470 21 22 23 21 H 0.000000 22 O 2.081044 0.000000 23 O 2.081041 2.334926 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425295 1.0522888 0.9865242 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2155342970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318437767179E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022119 0.000701010 0.000190964 2 6 0.014495164 0.003714012 0.008301071 3 6 0.014477030 -0.003708897 0.008284801 4 6 0.001019462 -0.000702469 0.000188347 5 1 -0.000278252 -0.000108222 -0.000335979 6 1 -0.000278031 0.000107957 -0.000335568 7 6 -0.013356729 -0.000418766 -0.010977690 8 1 -0.000351873 0.000048279 -0.000122940 9 6 -0.013344728 0.000423413 -0.010964771 10 1 -0.000352595 -0.000048221 -0.000123472 11 1 0.001817199 -0.000443183 0.001089890 12 1 0.001817982 0.000443518 0.001090771 13 6 0.002382963 -0.000144835 0.001102127 14 1 -0.000060091 0.000078171 -0.000943661 15 1 -0.000755501 0.000057612 0.000816436 16 6 0.002385177 0.000145140 0.001108385 17 1 -0.000060537 -0.000077220 -0.000944322 18 1 -0.000756246 -0.000059453 0.000818363 19 6 -0.002394508 -0.000002123 0.001000887 20 1 -0.000105167 0.000000206 0.000064643 21 1 -0.000233937 -0.000000384 0.000171178 22 8 -0.003545168 -0.000031635 0.000256555 23 8 -0.003543731 0.000026091 0.000263986 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495164 RMS 0.004249140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 34 Maximum DWI gradient std dev = 0.002305264 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.31913 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043432 0.729046 -0.672831 2 6 0 1.271364 1.401097 0.204416 3 6 0 1.272422 -1.401056 0.203082 4 6 0 2.043987 -0.727574 -0.673503 5 1 0 2.579577 1.228873 -1.474711 6 1 0 2.580558 -1.226241 -1.475824 7 6 0 -0.751168 0.674500 -1.091363 8 1 0 -0.294067 1.450236 -1.667020 9 6 0 -0.750915 -0.673425 -1.092086 10 1 0 -0.293324 -1.448385 -1.668391 11 1 0 1.083877 -2.469528 0.109198 12 1 0 1.081990 2.469517 0.111589 13 6 0 0.734391 -0.771919 1.455161 14 1 0 -0.280955 -1.159954 1.674208 15 1 0 1.377292 -1.131019 2.289798 16 6 0 0.734039 0.770341 1.455985 17 1 0 -0.281392 1.157671 1.675852 18 1 0 1.377113 1.128838 2.290755 19 6 0 -2.360400 -0.000544 0.387675 20 1 0 -2.210035 -0.001127 1.474018 21 1 0 -3.403386 -0.000531 0.043787 22 8 0 -1.694139 1.167288 -0.172155 23 8 0 -1.693752 -1.167534 -0.173466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348074 0.000000 3 C 2.428789 2.802153 0.000000 4 C 1.456620 2.428770 1.348070 0.000000 5 H 1.086412 2.135544 3.382332 2.180935 0.000000 6 H 2.180929 3.382321 2.135534 1.086415 2.455115 7 C 2.826294 2.509507 3.174656 3.154887 3.398257 8 H 2.640536 2.440340 3.752470 3.346106 2.888566 9 C 3.154533 3.173983 2.510140 2.826592 3.854519 10 H 3.345561 3.751693 2.440536 2.640530 3.931767 11 H 3.429751 3.876333 1.089035 2.137484 4.292326 12 H 2.137505 1.089037 3.876334 3.429752 2.509645 13 C 2.914590 2.564118 1.500996 2.499643 3.999004 14 H 3.805219 3.336010 2.152980 3.332275 4.879020 15 H 3.561004 3.282018 2.106727 3.064050 4.602837 16 C 2.499615 1.500999 2.564095 2.914521 3.493601 17 H 3.332392 2.153005 3.336236 3.805391 4.256320 18 H 3.063765 2.106684 3.281722 3.560591 3.954070 19 C 4.588106 3.897165 3.897807 4.588387 5.420639 20 H 4.820176 3.962104 3.962649 4.820402 5.757455 21 H 5.541991 4.882997 4.883649 5.542289 6.293896 22 O 3.796337 2.998447 3.941786 4.220834 4.468232 23 O 4.220536 3.941138 2.999085 3.796616 5.069255 6 7 8 9 10 6 H 0.000000 7 C 3.855000 0.000000 8 H 3.932372 1.068686 0.000000 9 C 3.398761 1.347925 2.247041 0.000000 10 H 2.888880 2.247048 2.898622 1.068682 0.000000 11 H 2.509604 3.833230 4.518654 2.834702 2.469664 12 H 4.292344 2.833663 2.468991 3.832291 4.517718 13 C 3.493624 3.283869 3.967835 2.950305 3.357139 14 H 4.256214 3.351821 4.239938 2.847798 3.355043 15 H 3.954342 4.384346 5.011259 4.021914 4.308009 16 C 3.998934 2.950256 3.357443 3.283628 3.967360 17 H 4.879227 2.848090 3.355674 3.351841 4.239768 18 H 4.602369 4.021782 4.308146 4.384092 5.010717 19 C 5.421072 2.287546 3.255191 2.287554 3.255220 20 H 5.757799 3.027531 3.955188 3.027524 3.955132 21 H 6.294376 2.962852 3.833987 2.962870 3.834100 22 O 5.069672 1.406050 2.067579 2.263663 3.323064 23 O 4.468703 2.263645 3.323032 1.406040 2.067577 11 12 13 14 15 11 H 0.000000 12 H 4.939046 0.000000 13 C 2.194455 3.526034 0.000000 14 H 2.454997 4.180007 1.108820 0.000000 15 H 2.575406 4.218489 1.113056 1.769059 0.000000 16 C 3.526042 2.194464 1.542260 2.191774 2.173519 17 H 4.180304 2.454927 2.191766 2.317626 2.892449 18 H 4.218225 2.575516 2.173520 2.892731 2.259857 19 C 4.246938 4.245877 3.363373 2.706194 4.343545 20 H 4.336542 4.335634 3.043702 2.259271 3.848515 21 H 5.122086 5.120970 4.439394 3.708384 5.401615 22 O 4.585082 3.079481 3.508054 3.289712 4.558192 23 O 3.080635 4.584118 2.950392 2.325930 3.937043 16 17 18 19 20 16 C 0.000000 17 H 1.108813 0.000000 18 H 1.113061 1.769061 0.000000 19 C 3.363198 2.706129 4.343526 0.000000 20 H 3.043528 2.259030 3.848573 1.096699 0.000000 21 H 4.439238 3.708357 5.401621 1.098216 1.862699 22 O 2.950332 2.326172 3.937003 1.456416 2.083561 23 O 3.507797 3.289576 4.558061 1.456421 2.083568 21 22 23 21 H 0.000000 22 O 2.081336 0.000000 23 O 2.081332 2.334823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355383 1.0457944 0.9816377 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7497531281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345153500524E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.73D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001018707 0.000515411 0.000110588 2 6 0.013307203 0.003060438 0.007599170 3 6 0.013291811 -0.003056391 0.007585379 4 6 0.001016126 -0.000516786 0.000107862 5 1 -0.000213353 -0.000083154 -0.000270158 6 1 -0.000213231 0.000082947 -0.000269931 7 6 -0.012219986 -0.000287026 -0.009860518 8 1 -0.000444906 0.000030286 -0.000225480 9 6 -0.012211232 0.000291286 -0.009850807 10 1 -0.000445529 -0.000030199 -0.000225944 11 1 0.001787620 -0.000390494 0.001065805 12 1 0.001788548 0.000390862 0.001066695 13 6 0.002453624 -0.000119568 0.001197726 14 1 -0.000027286 0.000082062 -0.000889974 15 1 -0.000709757 0.000032416 0.000752620 16 6 0.002455715 0.000119963 0.001203466 17 1 -0.000027632 -0.000081093 -0.000890510 18 1 -0.000710372 -0.000034106 0.000754307 19 6 -0.002333419 -0.000001861 0.000909123 20 1 -0.000085029 0.000000193 0.000055773 21 1 -0.000234521 -0.000000387 0.000182065 22 8 -0.003622710 -0.000114165 -0.000057377 23 8 -0.003620391 0.000109364 -0.000049879 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307203 RMS 0.003890375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 34 Maximum DWI gradient std dev = 0.002253854 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57687 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044649 0.729580 -0.672746 2 6 0 1.286571 1.404391 0.213082 3 6 0 1.287612 -1.404346 0.211733 4 6 0 2.045200 -0.728110 -0.673421 5 1 0 2.576997 1.227888 -1.478260 6 1 0 2.577978 -1.225258 -1.479370 7 6 0 -0.765095 0.674146 -1.102490 8 1 0 -0.300655 1.450731 -1.670746 9 6 0 -0.764833 -0.673066 -1.103203 10 1 0 -0.299921 -1.448878 -1.672123 11 1 0 1.108743 -2.474991 0.123991 12 1 0 1.106869 2.474984 0.126395 13 6 0 0.737340 -0.772017 1.456598 14 1 0 -0.281598 -1.158922 1.662137 15 1 0 1.367963 -1.130876 2.300462 16 6 0 0.736991 0.770438 1.457430 17 1 0 -0.282040 1.156652 1.663774 18 1 0 1.367778 1.128672 2.301443 19 6 0 -2.363141 -0.000547 0.388705 20 1 0 -2.211082 -0.001125 1.474749 21 1 0 -3.406720 -0.000537 0.046442 22 8 0 -1.697418 1.167170 -0.172332 23 8 0 -1.697028 -1.167419 -0.173637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347124 0.000000 3 C 2.430854 2.808738 0.000000 4 C 1.457691 2.430837 1.347120 0.000000 5 H 1.086535 2.134710 3.383378 2.180940 0.000000 6 H 2.180935 3.383369 2.134701 1.086537 2.453146 7 C 2.842958 2.544272 3.203267 3.169886 3.408432 8 H 2.648870 2.463786 3.770648 3.353363 2.892679 9 C 3.169526 3.202607 2.544869 2.843242 3.862916 10 H 3.352826 3.769894 2.463973 2.648869 3.934376 11 H 3.432198 3.884477 1.089024 2.136448 4.293517 12 H 2.136467 1.089025 3.884476 3.432198 2.508275 13 C 2.915126 2.566075 1.500776 2.499882 3.999669 14 H 3.798624 3.336089 2.150890 3.324819 4.871398 15 H 3.571997 3.285020 2.108087 3.076499 4.615654 16 C 2.499857 1.500779 2.566054 2.915062 3.494733 17 H 3.324936 2.150913 3.336307 3.798797 4.248711 18 H 3.076236 2.108048 3.284737 3.571604 3.969661 19 C 4.592209 3.914728 3.915351 4.592487 5.422138 20 H 4.822542 3.975029 3.975563 4.822767 5.758162 21 H 5.546866 4.901895 4.902525 5.547162 6.295920 22 O 3.800653 3.018114 3.958611 4.224969 4.469872 23 O 4.224673 3.957982 3.018728 3.800928 5.070190 6 7 8 9 10 6 H 0.000000 7 C 3.863407 0.000000 8 H 3.934980 1.068505 0.000000 9 C 3.408930 1.347212 2.246793 0.000000 10 H 2.893003 2.246797 2.899609 1.068502 0.000000 11 H 2.508237 3.864271 4.540790 2.874583 2.502653 12 H 4.293534 2.873573 2.501986 3.863340 4.539870 13 C 3.494752 3.301156 3.974711 2.969663 3.364960 14 H 4.248605 3.352174 4.233056 2.848978 3.346894 15 H 3.969909 4.403194 5.021899 4.042690 4.320231 16 C 3.999604 2.969633 3.365262 3.300912 3.974249 17 H 4.871608 2.849276 3.347515 3.352181 4.232886 18 H 4.615206 4.042585 4.320379 4.402942 5.021376 19 C 5.422572 2.287494 3.255979 2.287502 3.256003 20 H 5.758509 3.031342 3.956230 3.031333 3.956176 21 H 6.296401 2.958619 3.834391 2.958640 3.834496 22 O 5.070609 1.406233 2.067994 2.263339 3.323564 23 O 4.470343 2.263323 3.323538 1.406225 2.067992 11 12 13 14 15 11 H 0.000000 12 H 4.949976 0.000000 13 C 2.194061 3.528315 0.000000 14 H 2.455805 4.182298 1.109134 0.000000 15 H 2.571160 4.218644 1.112911 1.768982 0.000000 16 C 3.528324 2.194069 1.542455 2.191315 2.173436 17 H 4.182588 2.455728 2.191306 2.315575 2.891482 18 H 4.218386 2.571276 2.173438 2.891754 2.259548 19 C 4.271643 4.270601 3.368761 2.701164 4.342073 20 H 4.354974 4.354075 3.047589 2.257989 3.842877 21 H 5.149597 5.148503 4.444880 3.703878 5.399618 22 O 4.607351 3.108639 3.513105 3.283371 4.559856 23 O 3.109772 4.606404 2.956376 2.318098 3.939121 16 17 18 19 20 16 C 0.000000 17 H 1.109128 0.000000 18 H 1.112916 1.768984 0.000000 19 C 3.368592 2.701091 4.342057 0.000000 20 H 3.047416 2.257738 3.842929 1.096638 0.000000 21 H 4.444730 3.703845 5.399627 1.098271 1.862689 22 O 2.956326 2.318338 3.939095 1.456541 2.083660 23 O 3.512850 3.283226 4.559724 1.456546 2.083667 21 22 23 21 H 0.000000 22 O 2.081613 0.000000 23 O 2.081609 2.334589 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287789 1.0391350 0.9766659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2780240264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369696767730E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.24D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006810 0.000380441 0.000055345 2 6 0.012165269 0.002476622 0.006920629 3 6 0.012152258 -0.002473470 0.006909036 4 6 0.001004321 -0.000381710 0.000052551 5 1 -0.000160630 -0.000062284 -0.000216447 6 1 -0.000160602 0.000062129 -0.000216373 7 6 -0.011117027 -0.000198288 -0.008778095 8 1 -0.000501265 0.000018533 -0.000290869 9 6 -0.011110881 0.000202067 -0.008771087 10 1 -0.000501817 -0.000018425 -0.000291292 11 1 0.001721085 -0.000332021 0.001021732 12 1 0.001722089 0.000332383 0.001022589 13 6 0.002483675 -0.000094689 0.001252398 14 1 0.000005931 0.000081709 -0.000824562 15 1 -0.000652014 0.000014034 0.000682389 16 6 0.002485607 0.000095133 0.001257543 17 1 0.000005672 -0.000080748 -0.000824979 18 1 -0.000652503 -0.000015560 0.000683840 19 6 -0.002254099 -0.000001635 0.000813269 20 1 -0.000062974 0.000000183 0.000046232 21 1 -0.000232706 -0.000000382 0.000191254 22 8 -0.003674592 -0.000165775 -0.000351242 23 8 -0.003671610 0.000161754 -0.000343862 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165269 RMS 0.003546449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 33 Maximum DWI gradient std dev = 0.002354545 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 2.83460 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045969 0.730005 -0.672717 2 6 0 1.301750 1.407282 0.221702 3 6 0 1.302775 -1.407232 0.220340 4 6 0 2.046517 -0.728536 -0.673396 5 1 0 2.574895 1.227093 -1.481379 6 1 0 2.575875 -1.224465 -1.482489 7 6 0 -0.778918 0.673873 -1.113292 8 1 0 -0.308546 1.451054 -1.675557 9 6 0 -0.778650 -0.672788 -1.113997 10 1 0 -0.307821 -1.449199 -1.676940 11 1 0 1.134685 -2.480156 0.139370 12 1 0 1.132826 2.480154 0.141787 13 6 0 0.740589 -0.772091 1.458221 14 1 0 -0.281821 -1.157833 1.650002 15 1 0 1.358721 -1.130958 2.311042 16 6 0 0.740242 0.770513 1.459058 17 1 0 -0.282268 1.155579 1.651634 18 1 0 1.358529 1.128732 2.312045 19 6 0 -2.366029 -0.000549 0.389707 20 1 0 -2.211879 -0.001122 1.475402 21 1 0 -3.410327 -0.000542 0.049476 22 8 0 -1.701046 1.167003 -0.172801 23 8 0 -1.700653 -1.167255 -0.174098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346311 0.000000 3 C 2.432626 2.814514 0.000000 4 C 1.458540 2.432611 1.346308 0.000000 5 H 1.086643 2.133975 3.384347 2.180941 0.000000 6 H 2.180936 3.384339 2.133967 1.086645 2.451558 7 C 2.859588 2.578619 3.231566 3.184862 3.419006 8 H 2.658823 2.488887 3.789536 3.361735 2.898637 9 C 3.184498 3.230920 2.579184 2.859861 3.871792 10 H 3.361208 3.788805 2.489067 2.658828 3.938379 11 H 3.434393 3.891897 1.089025 2.135463 4.294732 12 H 2.135479 1.089026 3.891893 3.434392 2.506869 13 C 2.915682 2.567789 1.500602 2.500227 4.000332 14 H 3.791776 3.335799 2.148739 3.317173 4.863563 15 H 3.583059 3.288046 2.109619 3.088993 4.628384 16 C 2.500206 1.500604 2.567770 2.915624 3.495795 17 H 3.317289 2.148760 3.336010 3.791951 4.240785 18 H 3.088747 2.109584 3.287774 3.582684 3.984881 19 C 4.596540 3.932279 3.932883 4.596817 5.424094 20 H 4.824752 3.987600 3.988123 4.824977 5.758843 21 H 5.552156 4.920904 4.921514 5.552447 6.298689 22 O 3.805392 3.038116 3.975448 4.229408 4.472097 23 O 4.229113 3.974836 3.038709 3.805662 5.071705 6 7 8 9 10 6 H 0.000000 7 C 3.872290 0.000000 8 H 3.938980 1.068365 0.000000 9 C 3.419499 1.346660 2.246564 0.000000 10 H 2.898969 2.246567 2.900253 1.068363 0.000000 11 H 2.506834 3.896015 4.564131 2.915194 2.538243 12 H 4.294749 2.914214 2.537585 3.895096 4.563228 13 C 3.495810 3.318492 3.982916 2.989022 3.374444 14 H 4.240680 3.352320 4.226861 2.849877 3.339778 15 H 3.985108 4.421875 5.033839 4.063147 4.333895 16 C 4.000273 2.989008 3.374745 3.318247 3.982467 17 H 4.863776 2.850179 3.340389 3.352318 4.226692 18 H 4.627954 4.063067 4.334051 4.421625 5.033335 19 C 5.424529 2.287525 3.256640 2.287533 3.256661 20 H 5.759191 3.034853 3.957276 3.034843 3.957225 21 H 6.299169 2.954857 3.834569 2.954879 3.834666 22 O 5.072125 1.406421 2.068337 2.263072 3.323856 23 O 4.472567 2.263058 3.323836 1.406413 2.068335 11 12 13 14 15 11 H 0.000000 12 H 4.960312 0.000000 13 C 2.193665 3.530431 0.000000 14 H 2.457038 4.184602 1.109459 0.000000 15 H 2.566454 4.218629 1.112734 1.768919 0.000000 16 C 3.530441 2.193672 1.542604 2.190797 2.173473 17 H 4.184885 2.456955 2.190789 2.313413 2.890659 18 H 4.218376 2.566574 2.173475 2.890922 2.259690 19 C 4.297223 4.296201 3.374623 2.696586 4.340866 20 H 4.373795 4.372907 3.051517 2.256899 3.837188 21 H 5.178195 5.177125 4.450838 3.699805 5.397809 22 O 4.630398 3.139134 3.518792 3.277449 4.562047 23 O 3.140241 4.629469 2.963154 2.310956 3.941701 16 17 18 19 20 16 C 0.000000 17 H 1.109454 0.000000 18 H 1.112738 1.768920 0.000000 19 C 3.374459 2.696508 4.340852 0.000000 20 H 3.051345 2.256638 3.837233 1.096584 0.000000 21 H 4.450694 3.699768 5.397821 1.098324 1.862671 22 O 2.963116 2.311196 3.941690 1.456638 2.083756 23 O 3.518539 3.277297 4.561915 1.456642 2.083764 21 22 23 21 H 0.000000 22 O 2.081877 0.000000 23 O 2.081872 2.334258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222761 1.0323197 0.9716019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8015933646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000101 0.000000 0.000174 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) = -0.392130731327E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993251 0.000282671 0.000024000 2 6 0.011081108 0.001970323 0.006273782 3 6 0.011070127 -0.001967894 0.006264109 4 6 0.000990855 -0.000283819 0.000021191 5 1 -0.000119120 -0.000045560 -0.000173502 6 1 -0.000119181 0.000045451 -0.000173547 7 6 -0.010064468 -0.000137982 -0.007755864 8 1 -0.000528921 0.000011045 -0.000327072 9 6 -0.010060344 0.000141242 -0.007751031 10 1 -0.000529430 -0.000010924 -0.000327476 11 1 0.001627805 -0.000272484 0.000962794 12 1 0.001628833 0.000272812 0.000963592 13 6 0.002485074 -0.000072764 0.001274504 14 1 0.000037796 0.000078276 -0.000752203 15 1 -0.000586823 0.000001792 0.000610614 16 6 0.002486832 0.000073216 0.001279036 17 1 0.000037610 -0.000077343 -0.000752512 18 1 -0.000587192 -0.000003155 0.000611844 19 6 -0.002162905 -0.000001446 0.000717824 20 1 -0.000040543 0.000000171 0.000036487 21 1 -0.000228956 -0.000000371 0.000198723 22 8 -0.003707421 -0.000189778 -0.000616197 23 8 -0.003703987 0.000186520 -0.000609095 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081108 RMS 0.003222566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002553030 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.09234 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047407 0.730342 -0.672721 2 6 0 1.316912 1.409784 0.230276 3 6 0 1.317922 -1.409732 0.228901 4 6 0 2.047952 -0.728874 -0.673404 5 1 0 2.573202 1.226465 -1.484138 6 1 0 2.574181 -1.223838 -1.485250 7 6 0 -0.792638 0.673659 -1.123748 8 1 0 -0.317527 1.451254 -1.681233 9 6 0 -0.792364 -0.672570 -1.124448 10 1 0 -0.316810 -1.449396 -1.682624 11 1 0 1.161426 -2.484941 0.155170 12 1 0 1.159583 2.484944 0.157601 13 6 0 0.744149 -0.772143 1.460016 14 1 0 -0.281561 -1.156721 1.637929 15 1 0 1.349711 -1.131213 2.321466 16 6 0 0.743804 0.770565 1.460859 17 1 0 -0.282011 1.154481 1.639557 18 1 0 1.349515 1.128966 2.322490 19 6 0 -2.369067 -0.000551 0.390674 20 1 0 -2.212377 -0.001119 1.475961 21 1 0 -3.414220 -0.000549 0.052920 22 8 0 -1.705059 1.166805 -0.173584 23 8 0 -1.704662 -1.167061 -0.174874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345611 0.000000 3 C 2.434129 2.819516 0.000000 4 C 1.459217 2.434115 1.345609 0.000000 5 H 1.086736 2.133328 3.385227 2.180947 0.000000 6 H 2.180943 3.385221 2.133320 1.086738 2.450304 7 C 2.876194 2.612558 3.259546 3.199822 3.429920 8 H 2.670154 2.515348 3.809008 3.371078 2.906147 9 C 3.199456 3.258913 2.613096 2.876457 3.881075 10 H 3.370562 3.808299 2.515522 2.670164 3.943577 11 H 3.436337 3.898551 1.089037 2.134533 4.295926 12 H 2.134548 1.089038 3.898545 3.436335 2.505473 13 C 2.916249 2.569265 1.500460 2.500651 4.000989 14 H 3.784733 3.335199 2.146561 3.309372 4.855569 15 H 3.594068 3.291021 2.111259 3.101397 4.640927 16 C 2.500633 1.500463 2.569247 2.916196 3.496792 17 H 3.309489 2.146580 3.335405 3.784911 4.232599 18 H 3.101168 2.111227 3.290759 3.593712 3.999666 19 C 4.601115 3.949837 3.950424 4.601388 5.426464 20 H 4.826762 3.999782 4.000295 4.826987 5.759420 21 H 5.557889 4.940051 4.940641 5.558177 6.302169 22 O 3.810596 3.058504 3.992362 4.234208 4.474889 23 O 4.233913 3.991765 3.059075 3.810860 5.073782 6 7 8 9 10 6 H 0.000000 7 C 3.881578 0.000000 8 H 3.944173 1.068257 0.000000 9 C 3.430408 1.346229 2.246354 0.000000 10 H 2.906486 2.246356 2.900650 1.068256 0.000000 11 H 2.505441 3.928199 4.588388 2.956248 2.575853 12 H 4.295941 2.955296 2.575205 3.927294 4.587504 13 C 3.496804 3.335849 3.992254 3.008362 3.385335 14 H 4.232495 3.352365 4.221334 2.850622 3.333612 15 H 3.999874 4.440352 5.046823 4.083278 4.348709 16 C 4.000936 3.008362 3.385632 3.335605 3.991819 17 H 4.855786 2.850927 3.334214 3.352357 4.221170 18 H 4.640514 4.083219 4.348873 4.440107 5.046338 19 C 5.426898 2.287611 3.257200 2.287618 3.257219 20 H 5.759770 3.038005 3.958247 3.037994 3.958199 21 H 6.302647 2.951576 3.834649 2.951599 3.834739 22 O 5.074203 1.406598 2.068614 2.262842 3.323995 23 O 4.475356 2.262831 3.323979 1.406592 2.068612 11 12 13 14 15 11 H 0.000000 12 H 4.969886 0.000000 13 C 2.193267 3.532348 0.000000 14 H 2.458649 4.186883 1.109790 0.000000 15 H 2.561419 4.218419 1.112535 1.768876 0.000000 16 C 3.532358 2.193274 1.542708 2.190242 2.173598 17 H 4.187160 2.458561 2.190233 2.311203 2.889968 18 H 4.218172 2.561542 2.173601 2.890224 2.260179 19 C 4.323428 4.322427 3.380970 2.692593 4.340008 20 H 4.392767 4.391890 3.055450 2.256036 3.831510 21 H 5.207609 5.206564 4.457276 3.696287 5.396271 22 O 4.654037 3.170702 3.525164 3.272109 4.564842 23 O 3.171781 4.653126 2.970774 2.304686 3.944895 16 17 18 19 20 16 C 0.000000 17 H 1.109785 0.000000 18 H 1.112539 1.768877 0.000000 19 C 3.380811 2.692510 4.339996 0.000000 20 H 3.055280 2.255768 3.831550 1.096539 0.000000 21 H 4.457137 3.696247 5.396287 1.098373 1.862651 22 O 2.970747 2.304929 3.944900 1.456713 2.083846 23 O 3.524912 3.271950 4.564708 1.456717 2.083854 21 22 23 21 H 0.000000 22 O 2.082126 0.000000 23 O 2.082121 2.333866 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160439 1.0253526 0.9664347 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3210308648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000120 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412547958823E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981952 0.000212074 0.000014648 2 6 0.010058877 0.001541688 0.005661532 3 6 0.010049604 -0.001539838 0.005653498 4 6 0.000979636 -0.000213087 0.000011899 5 1 -0.000087004 -0.000032617 -0.000139391 6 1 -0.000087139 0.000032542 -0.000139527 7 6 -0.009072022 -0.000096603 -0.006807817 8 1 -0.000534966 0.000006314 -0.000341413 9 6 -0.009069425 0.000099353 -0.006804654 10 1 -0.000535444 -0.000006193 -0.000341806 11 1 0.001516582 -0.000215451 0.000893575 12 1 0.001517591 0.000215737 0.000894295 13 6 0.002467023 -0.000054992 0.001271364 14 1 0.000067026 0.000072958 -0.000676707 15 1 -0.000517875 -0.000005614 0.000540545 16 6 0.002468615 0.000055421 0.001275302 17 1 0.000066899 -0.000072067 -0.000676926 18 1 -0.000518141 0.000004411 0.000541576 19 6 -0.002064920 -0.000001280 0.000626139 20 1 -0.000018967 0.000000161 0.000026887 21 1 -0.000223638 -0.000000359 0.000204441 22 8 -0.003723981 -0.000191805 -0.000847069 23 8 -0.003720281 0.000189249 -0.000840391 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058877 RMS 0.002921126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002807164 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.35009 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048984 0.730610 -0.672731 2 6 0 1.332062 1.411922 0.238796 3 6 0 1.333059 -1.411868 0.237409 4 6 0 2.049525 -0.729144 -0.673418 5 1 0 2.571862 1.225979 -1.486597 6 1 0 2.572838 -1.223353 -1.487712 7 6 0 -0.806249 0.673490 -1.133846 8 1 0 -0.327412 1.451364 -1.687587 9 6 0 -0.805972 -0.672397 -1.134541 10 1 0 -0.326705 -1.449504 -1.688985 11 1 0 1.188711 -2.489285 0.171233 12 1 0 1.186886 2.489294 0.173677 13 6 0 0.748037 -0.772174 1.461977 14 1 0 -0.280765 -1.155607 1.626032 15 1 0 1.341072 -1.131596 2.331680 16 6 0 0.747695 0.770598 1.462826 17 1 0 -0.281218 1.153383 1.627657 18 1 0 1.340873 1.129327 2.332723 19 6 0 -2.372260 -0.000552 0.391601 20 1 0 -2.212535 -0.001116 1.476409 21 1 0 -3.418411 -0.000555 0.056809 22 8 0 -1.709495 1.166594 -0.174701 23 8 0 -1.709094 -1.166853 -0.175983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345008 0.000000 3 C 2.435388 2.823790 0.000000 4 C 1.459755 2.435376 1.345006 0.000000 5 H 1.086816 2.132759 3.386011 2.180964 0.000000 6 H 2.180961 3.386006 2.132752 1.086818 2.449333 7 C 2.892791 2.646091 3.287202 3.214781 3.441121 8 H 2.682662 2.542904 3.828952 3.381270 2.914959 9 C 3.214416 3.286583 2.646605 2.893046 3.890699 10 H 3.380764 3.828264 2.543074 2.682678 3.949793 11 H 3.438033 3.904425 1.089057 2.133666 4.297057 12 H 2.133679 1.089057 3.904419 3.438031 2.504123 13 C 2.916814 2.570512 1.500341 2.501126 4.001630 14 H 3.777546 3.334342 2.144381 3.301453 4.847462 15 H 3.604919 3.293893 2.112957 3.113598 4.653198 16 C 2.501111 1.500343 2.570496 2.916766 3.497721 17 H 3.301570 2.144399 3.334545 3.777727 4.224206 18 H 3.113383 2.112928 3.293641 3.604579 4.013961 19 C 4.605952 3.967421 3.967993 4.606223 5.429212 20 H 4.828537 4.011549 4.012054 4.828761 5.759828 21 H 5.564102 4.959355 4.959928 5.564386 6.306335 22 O 3.816318 3.079324 4.009418 4.239431 4.478239 23 O 4.239136 4.008834 3.079874 3.816576 5.076410 6 7 8 9 10 6 H 0.000000 7 C 3.891203 0.000000 8 H 3.950382 1.068177 0.000000 9 C 3.441604 1.345887 2.246161 0.000000 10 H 2.915305 2.246163 2.900869 1.068176 0.000000 11 H 2.504094 3.960586 4.613302 2.997481 2.614964 12 H 4.297072 2.996556 2.614326 3.959698 4.612439 13 C 3.497731 3.353214 4.002557 3.027673 3.397411 14 H 4.224102 3.352410 4.216461 2.851333 3.328336 15 H 4.014153 4.458609 5.060636 4.103091 4.364435 16 C 4.001582 3.027684 3.397705 3.352973 4.002136 17 H 4.847684 2.851640 3.328929 3.352399 4.216303 18 H 4.652802 4.103049 4.364604 4.458371 5.060170 19 C 5.429645 2.287730 3.257681 2.287737 3.257697 20 H 5.760180 3.040751 3.959073 3.040740 3.959028 21 H 6.306809 2.948794 3.834744 2.948817 3.834826 22 O 5.076832 1.406757 2.068834 2.262639 3.324024 23 O 4.478702 2.262630 3.324012 1.406752 2.068832 11 12 13 14 15 11 H 0.000000 12 H 4.978580 0.000000 13 C 2.192871 3.534045 0.000000 14 H 2.460589 4.189109 1.110121 0.000000 15 H 2.556182 4.218008 1.112321 1.768862 0.000000 16 C 3.534055 2.192877 1.542772 2.189664 2.173786 17 H 4.189379 2.460497 2.189655 2.308991 2.889395 18 H 4.217766 2.556306 2.173789 2.889644 2.260924 19 C 4.350042 4.349063 3.387825 2.689298 4.339585 20 H 4.411682 4.410818 3.059367 2.255431 3.825911 21 H 5.237599 5.236580 4.464211 3.693430 5.395088 22 O 4.678111 3.203112 3.532280 3.267495 4.568324 23 O 3.204163 4.677218 2.979291 2.299458 3.948814 16 17 18 19 20 16 C 0.000000 17 H 1.110116 0.000000 18 H 1.112325 1.768862 0.000000 19 C 3.387671 2.689212 4.339578 0.000000 20 H 3.059197 2.255156 3.825948 1.096504 0.000000 21 H 4.464079 3.693388 5.395109 1.098416 1.862633 22 O 2.979277 2.299705 3.948836 1.456772 2.083929 23 O 3.532028 3.267330 4.568188 1.456776 2.083937 21 22 23 21 H 0.000000 22 O 2.082361 0.000000 23 O 2.082356 2.333447 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100898 1.0182353 0.9611508 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8364292550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000141 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.431059276361E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975041 0.000161173 0.000024503 2 6 0.009098819 0.001186400 0.005084361 3 6 0.009090973 -0.001185003 0.005077716 4 6 0.000972801 -0.000162048 0.000021874 5 1 -0.000062130 -0.000022915 -0.000112115 6 1 -0.000062322 0.000022866 -0.000112312 7 6 -0.008145215 -0.000067937 -0.005940555 8 1 -0.000525261 0.000003316 -0.000339982 9 6 -0.008143722 0.000070213 -0.005938615 10 1 -0.000525715 -0.000003202 -0.000340362 11 1 0.001394618 -0.000163398 0.000817999 12 1 0.001395579 0.000163635 0.000818635 13 6 0.002435769 -0.000041555 0.001249010 14 1 0.000092756 0.000066758 -0.000600943 15 1 -0.000448056 -0.000009576 0.000474141 16 6 0.002437211 0.000041943 0.001252390 17 1 0.000092674 -0.000065922 -0.000601089 18 1 -0.000448236 0.000008524 0.000474998 19 6 -0.001964080 -0.000001139 0.000540469 20 1 0.000000819 0.000000150 0.000017670 21 1 -0.000217022 -0.000000344 0.000208370 22 8 -0.003724547 -0.000178241 -0.001041157 23 8 -0.003720754 0.000176301 -0.001035009 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098819 RMS 0.002642862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003088042 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.60783 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050726 0.730824 -0.672717 2 6 0 1.347196 1.413725 0.247249 3 6 0 1.348181 -1.413668 0.245852 4 6 0 2.051263 -0.729359 -0.673408 5 1 0 2.570837 1.225611 -1.488797 6 1 0 2.571808 -1.222985 -1.489916 7 6 0 -0.819747 0.673355 -1.143574 8 1 0 -0.338044 1.451410 -1.694455 9 6 0 -0.819469 -0.672259 -1.144267 10 1 0 -0.337346 -1.449547 -1.695861 11 1 0 1.216307 -2.493154 0.187405 12 1 0 1.214500 2.493167 0.189862 13 6 0 0.752279 -0.772189 1.464096 14 1 0 -0.279385 -1.154506 1.614417 15 1 0 1.332937 -1.132069 2.341642 16 6 0 0.751939 0.770613 1.464950 17 1 0 -0.279841 1.152299 1.616041 18 1 0 1.332735 1.129780 2.342702 19 6 0 -2.375616 -0.000554 0.392482 20 1 0 -2.212319 -0.001113 1.476733 21 1 0 -3.422913 -0.000562 0.061171 22 8 0 -1.714394 1.166385 -0.176168 23 8 0 -1.713987 -1.166646 -0.177442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344487 0.000000 3 C 2.436428 2.827393 0.000000 4 C 1.460184 2.436417 1.344486 0.000000 5 H 1.086884 2.132262 3.386692 2.180992 0.000000 6 H 2.180989 3.386689 2.132256 1.086885 2.448596 7 C 2.909403 2.679213 3.314526 3.229762 3.452568 8 H 2.696185 2.571317 3.849261 3.392208 2.924871 9 C 3.229399 3.313922 2.679706 2.909651 3.900613 10 H 3.391715 3.848595 2.571485 2.696207 3.956877 11 H 3.439491 3.909528 1.089081 2.132867 4.298094 12 H 2.132878 1.089081 3.909522 3.439489 2.502848 13 C 2.917358 2.571548 1.500237 2.501623 4.002241 14 H 3.770261 3.333275 2.142220 3.293450 4.839283 15 H 3.615516 3.296627 2.114679 3.125492 4.665117 16 C 2.501610 1.500239 2.571534 2.917317 3.498576 17 H 3.293568 2.142238 3.333475 3.770445 4.215656 18 H 3.125289 2.114653 3.296383 3.615191 4.027712 19 C 4.611080 3.985048 3.985605 4.611348 5.432319 20 H 4.830054 4.022878 4.023374 4.830278 5.760018 21 H 5.570838 4.978833 4.979388 5.571118 6.311176 22 O 3.822616 3.100611 4.026677 4.245146 4.482154 23 O 4.244850 4.026104 3.101140 3.822867 5.079593 6 7 8 9 10 6 H 0.000000 7 C 3.901117 0.000000 8 H 3.957457 1.068118 0.000000 9 C 3.453047 1.345614 2.245984 0.000000 10 H 2.925222 2.245985 2.900958 1.068118 0.000000 11 H 2.502822 3.992969 4.638640 3.038649 2.655116 12 H 4.298108 3.037751 2.654487 3.992099 4.637799 13 C 3.498584 3.370580 4.013681 3.046955 3.410487 14 H 4.215552 3.352549 4.212228 2.852120 3.323905 15 H 4.027892 4.476644 5.075098 4.122601 4.380875 16 C 4.002199 3.046975 3.410775 3.370344 4.013275 17 H 4.839509 2.852430 3.324490 3.352537 4.212078 18 H 4.664737 4.122575 4.381048 4.476413 5.074652 19 C 5.432750 2.287870 3.258098 2.287876 3.258113 20 H 5.760370 3.043053 3.959692 3.043043 3.959651 21 H 6.311646 2.946531 3.834953 2.946554 3.835028 22 O 5.080015 1.406892 2.069003 2.262458 3.323977 23 O 4.482612 2.262450 3.323968 1.406887 2.069002 11 12 13 14 15 11 H 0.000000 12 H 4.986322 0.000000 13 C 2.192483 3.535516 0.000000 14 H 2.462811 4.191249 1.110448 0.000000 15 H 2.550861 4.217408 1.112099 1.768882 0.000000 16 C 3.535524 2.192488 1.542802 2.189076 2.174016 17 H 4.191513 2.462716 2.189066 2.306805 2.888925 18 H 4.217168 2.550985 2.174020 2.889168 2.261849 19 C 4.376873 4.375915 3.395218 2.686803 4.339690 20 H 4.430362 4.429511 3.063260 2.255106 3.820467 21 H 5.267951 5.266958 4.471670 3.691331 5.394346 22 O 4.702490 3.236163 3.540199 3.263736 4.572579 23 O 3.237184 4.701615 2.988765 2.295428 3.953572 16 17 18 19 20 16 C 0.000000 17 H 1.110443 0.000000 18 H 1.112103 1.768882 0.000000 19 C 3.395068 2.686715 4.339687 0.000000 20 H 3.063092 2.254826 3.820502 1.096479 0.000000 21 H 4.471543 3.691289 5.394372 1.098453 1.862620 22 O 2.988763 2.295681 3.953611 1.456820 2.084002 23 O 3.539946 3.263566 4.572441 1.456824 2.084010 21 22 23 21 H 0.000000 22 O 2.082579 0.000000 23 O 2.082574 2.333031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044174 1.0109677 0.9557351 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3475726547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000163 0.000000 0.000176 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447786170267E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973594 0.000124475 0.000049959 2 6 0.008199493 0.000897689 0.004541853 3 6 0.008192835 -0.000896639 0.004536379 4 6 0.000971437 -0.000125211 0.000047491 5 1 -0.000042422 -0.000015863 -0.000089879 6 1 -0.000042659 0.000015832 -0.000090110 7 6 -0.007286799 -0.000047938 -0.005155961 8 1 -0.000504455 0.000001407 -0.000327543 9 6 -0.007286070 0.000049793 -0.005154878 10 1 -0.000504886 -0.000001302 -0.000327906 11 1 0.001267583 -0.000117823 0.000739311 12 1 0.001268480 0.000118008 0.000739864 13 6 0.002394802 -0.000031998 0.001212143 14 1 0.000114456 0.000060404 -0.000526938 15 1 -0.000379506 -0.000011294 0.000412564 16 6 0.002396111 0.000032337 0.001215021 17 1 0.000114410 -0.000059632 -0.000527029 18 1 -0.000379617 0.000010381 0.000413274 19 6 -0.001863286 -0.000001017 0.000462128 20 1 0.000018143 0.000000137 0.000008984 21 1 -0.000209302 -0.000000324 0.000210435 22 8 -0.003708040 -0.000155120 -0.001197360 23 8 -0.003704303 0.000153697 -0.001191800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199493 RMS 0.002387515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000017302 Current lowest Hessian eigenvalue = 0.0000034839 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003373281 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.86557 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052665 0.730994 -0.672645 2 6 0 1.362300 1.415222 0.255615 3 6 0 1.363272 -1.415163 0.254208 4 6 0 2.053198 -0.729531 -0.673341 5 1 0 2.570110 1.225336 -1.490763 6 1 0 2.571075 -1.222711 -1.491888 7 6 0 -0.833130 0.673247 -1.152926 8 1 0 -0.349284 1.451407 -1.701695 9 6 0 -0.832850 -0.672147 -1.153618 10 1 0 -0.348596 -1.449543 -1.703109 11 1 0 1.243990 -2.496532 0.203536 12 1 0 1.242203 2.496550 0.206006 13 6 0 0.756902 -0.772191 1.466368 14 1 0 -0.277385 -1.153423 1.603188 15 1 0 1.325433 -1.132605 2.351316 16 6 0 0.756564 0.770615 1.467227 17 1 0 -0.277842 1.151233 1.604810 18 1 0 1.325230 1.130296 2.352392 19 6 0 -2.379147 -0.000556 0.393316 20 1 0 -2.211710 -0.001110 1.476920 21 1 0 -3.427741 -0.000570 0.066033 22 8 0 -1.719792 1.166189 -0.177998 23 8 0 -1.719381 -1.166452 -0.179265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344038 0.000000 3 C 2.437275 2.830385 0.000000 4 C 1.460525 2.437265 1.344037 0.000000 5 H 1.086941 2.131830 3.387272 2.181027 0.000000 6 H 2.181025 3.387269 2.131825 1.086942 2.448047 7 C 2.926058 2.711904 3.341506 3.244792 3.464242 8 H 2.710590 2.600364 3.869836 3.403810 2.935722 9 C 3.244432 3.340917 2.712379 2.926300 3.910786 10 H 3.403329 3.869191 2.600532 2.710619 3.964708 11 H 3.440722 3.913888 1.089107 2.132140 4.299016 12 H 2.132150 1.089107 3.913883 3.440721 2.501669 13 C 2.917866 2.572392 1.500144 2.502111 4.002807 14 H 3.762921 3.332034 2.140096 3.285404 4.831071 15 H 3.625771 3.299204 2.116397 3.136983 4.676610 16 C 2.502099 1.500146 2.572380 2.917830 3.499347 17 H 3.285524 2.140113 3.332232 3.763109 4.207006 18 H 3.136791 2.116372 3.298967 3.625459 4.040867 19 C 4.616535 4.002725 4.003269 4.616800 5.435780 20 H 4.831304 4.033749 4.034237 4.831528 5.759958 21 H 5.578143 4.998489 4.999029 5.578418 6.316698 22 O 3.829556 3.122391 4.044189 4.251420 4.486659 23 O 4.251124 4.043626 3.122900 3.829799 5.083346 6 7 8 9 10 6 H 0.000000 7 C 3.911287 0.000000 8 H 3.965278 1.068076 0.000000 9 C 3.464716 1.345395 2.245820 0.000000 10 H 2.936077 2.245821 2.900950 1.068076 0.000000 11 H 2.501647 4.025161 4.664188 3.079531 2.695888 12 H 4.299029 3.078658 2.695270 4.024309 4.663369 13 C 3.499353 3.387948 4.025501 3.066210 3.424400 14 H 4.206901 3.352870 4.208629 2.853093 3.320294 15 H 4.041035 4.494465 5.090059 4.141832 4.397862 16 C 4.002770 3.066237 3.424682 3.387717 4.025110 17 H 4.831302 2.853406 3.320871 3.352860 4.208488 18 H 4.676244 4.141819 4.398038 4.494243 5.089632 19 C 5.436208 2.288022 3.258467 2.288028 3.258480 20 H 5.760310 3.044886 3.960054 3.044876 3.960017 21 H 6.317163 2.944809 3.835361 2.944830 3.835429 22 O 5.083768 1.406999 2.069129 2.262295 3.323882 23 O 4.487110 2.262289 3.323875 1.406996 2.069128 11 12 13 14 15 11 H 0.000000 12 H 4.993082 0.000000 13 C 2.192111 3.536763 0.000000 14 H 2.465268 4.193276 1.110768 0.000000 15 H 2.545562 4.216640 1.111873 1.768942 0.000000 16 C 3.536771 2.192116 1.542806 2.188483 2.174276 17 H 4.193534 2.465171 2.188474 2.304656 2.888542 18 H 4.216404 2.545686 2.174280 2.888781 2.262901 19 C 4.403752 4.402817 3.403184 2.685199 4.340416 20 H 4.448652 4.447813 3.067138 2.255079 3.815263 21 H 5.298472 5.297506 4.479684 3.690076 5.394135 22 O 4.727060 3.269669 3.548981 3.260945 4.577694 23 O 3.270660 4.726203 2.999254 2.292740 3.959278 16 17 18 19 20 16 C 0.000000 17 H 1.110763 0.000000 18 H 1.111876 1.768943 0.000000 19 C 3.403039 2.685111 4.340417 0.000000 20 H 3.066970 2.254794 3.815296 1.096464 0.000000 21 H 4.479562 3.690034 5.394166 1.098482 1.862614 22 O 2.999264 2.293000 3.959334 1.456861 2.084064 23 O 3.548728 3.260770 4.577553 1.456864 2.084072 21 22 23 21 H 0.000000 22 O 2.082779 0.000000 23 O 2.082774 2.332641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990283 1.0035491 0.9501726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8540615530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000187 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462855336557E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978020 0.000097945 0.000086879 2 6 0.007358985 0.000667545 0.004033527 3 6 0.007353314 -0.000666757 0.004029023 4 6 0.000975959 -0.000098554 0.000084612 5 1 -0.000026122 -0.000010891 -0.000071267 6 1 -0.000026386 0.000010872 -0.000071513 7 6 -0.006497578 -0.000033912 -0.004452794 8 1 -0.000476142 0.000000200 -0.000307724 9 6 -0.006497351 0.000035403 -0.004452275 10 1 -0.000476544 -0.000000107 -0.000308060 11 1 0.001139798 -0.000079439 0.000660107 12 1 0.001140618 0.000079578 0.000660581 13 6 0.002345462 -0.000025562 0.001164370 14 1 0.000131867 0.000054320 -0.000456085 15 1 -0.000313799 -0.000011650 0.000356370 16 6 0.002346657 0.000025852 0.001166803 17 1 0.000131848 -0.000053615 -0.000456136 18 1 -0.000313856 0.000010864 0.000356956 19 6 -0.001764562 -0.000000907 0.000391618 20 1 0.000032540 0.000000127 0.000000906 21 1 -0.000200614 -0.000000305 0.000210547 22 8 -0.003672837 -0.000127526 -0.001315687 23 8 -0.003669277 0.000126520 -0.001310757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007358985 RMS 0.002154236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003645333 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 4.12330 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054842 0.731129 -0.672481 2 6 0 1.377349 1.416446 0.263866 3 6 0 1.378310 -1.416386 0.262450 4 6 0 2.055370 -0.729667 -0.673181 5 1 0 2.569690 1.225134 -1.492502 6 1 0 2.570648 -1.222509 -1.493633 7 6 0 -0.846391 0.673160 -1.161897 8 1 0 -0.361009 1.451370 -1.709180 9 6 0 -0.846111 -0.672057 -1.162588 10 1 0 -0.360331 -1.449503 -1.710602 11 1 0 1.271551 -2.499421 0.219481 12 1 0 1.269783 2.499444 0.221963 13 6 0 0.761932 -0.772183 1.468787 14 1 0 -0.274732 -1.152359 1.592445 15 1 0 1.318686 -1.133182 2.360672 16 6 0 0.761597 0.770609 1.469651 17 1 0 -0.275190 1.150185 1.594068 18 1 0 1.318483 1.130854 2.361763 19 6 0 -2.382866 -0.000558 0.394099 20 1 0 -2.210699 -0.001107 1.476957 21 1 0 -3.432907 -0.000577 0.071415 22 8 0 -1.725725 1.166016 -0.180199 23 8 0 -1.725308 -1.166280 -0.181458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343652 0.000000 3 C 2.437952 2.832833 0.000000 4 C 1.460796 2.437944 1.343651 0.000000 5 H 1.086988 2.131456 3.387753 2.181068 0.000000 6 H 2.181066 3.387750 2.131451 1.086990 2.447643 7 C 2.942794 2.744138 3.368124 3.259906 3.476145 8 H 2.725771 2.629832 3.890576 3.416007 2.947393 9 C 3.259550 3.367550 2.744596 2.943031 3.921208 10 H 3.415540 3.889951 2.630001 2.725806 3.973194 11 H 3.441743 3.917548 1.089132 2.131490 4.299809 12 H 2.131498 1.089133 3.917543 3.441742 2.500603 13 C 2.918320 2.573067 1.500057 2.502563 4.003311 14 H 3.755573 3.330654 2.138024 3.277363 4.822873 15 H 3.635602 3.301613 2.118088 3.147983 4.687602 16 C 2.502553 1.500059 2.573056 2.918288 3.500021 17 H 3.277483 2.138040 3.330850 3.755765 4.198317 18 H 3.147799 2.118065 3.301382 3.635303 4.053365 19 C 4.622360 4.020457 4.020988 4.622621 5.439613 20 H 4.832297 4.044148 4.044630 4.832519 5.759641 21 H 5.586068 5.018322 5.018846 5.586339 6.322924 22 O 3.837207 3.144674 4.061991 4.258325 4.491795 23 O 4.258028 4.061437 3.145164 3.837441 5.087701 6 7 8 9 10 6 H 0.000000 7 C 3.921705 0.000000 8 H 3.973752 1.068047 0.000000 9 C 3.476613 1.345217 2.245669 0.000000 10 H 2.947752 2.245669 2.900874 1.068047 0.000000 11 H 2.500583 4.056989 4.689748 3.119915 2.736894 12 H 4.299820 3.119066 2.736284 4.056156 4.688951 13 C 3.500026 3.405322 4.037903 3.085443 3.439004 14 H 4.198212 3.353463 4.205660 2.854360 3.317490 15 H 4.053524 4.512087 5.105388 4.160811 4.415250 16 C 4.003279 3.085477 3.439280 3.405098 4.037528 17 H 4.823108 2.854674 3.318059 3.353456 4.205529 18 H 4.687250 4.160810 4.415427 4.511874 5.104979 19 C 5.440037 2.288182 3.258801 2.288187 3.258812 20 H 5.759992 3.046231 3.960115 3.046222 3.960081 21 H 6.323382 2.943645 3.836043 2.943664 3.836104 22 O 5.088122 1.407078 2.069217 2.262150 3.323759 23 O 4.492239 2.262144 3.323754 1.407075 2.069217 11 12 13 14 15 11 H 0.000000 12 H 4.998866 0.000000 13 C 2.191764 3.537800 0.000000 14 H 2.467914 4.195165 1.111079 0.000000 15 H 2.540381 4.215738 1.111645 1.769046 0.000000 16 C 3.537807 2.191769 1.542792 2.187889 2.174554 17 H 4.195418 2.467815 2.187880 2.302545 2.888234 18 H 4.215504 2.540503 2.174559 2.888468 2.264036 19 C 4.430528 4.429614 3.411761 2.684568 4.341859 20 H 4.466418 4.465593 3.071019 2.255368 3.810395 21 H 5.328984 5.328044 4.488284 3.689743 5.394546 22 O 4.751720 3.303457 3.558680 3.259219 4.583752 23 O 3.304419 4.750879 3.010811 2.291527 3.966034 16 17 18 19 20 16 C 0.000000 17 H 1.111074 0.000000 18 H 1.111648 1.769046 0.000000 19 C 3.411621 2.684480 4.341864 0.000000 20 H 3.070854 2.255080 3.810426 1.096459 0.000000 21 H 4.488168 3.689702 5.394584 1.098504 1.862617 22 O 3.010834 2.291795 3.966107 1.456896 2.084116 23 O 3.558426 3.259041 4.583608 1.456899 2.084124 21 22 23 21 H 0.000000 22 O 2.082959 0.000000 23 O 2.082955 2.332297 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939240 0.9959792 0.9444490 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3554153732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000212 0.000000 0.000183 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) = -0.476394658356E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988243 0.000078586 0.000130947 2 6 0.006575490 0.000487535 0.003559071 3 6 0.006570645 -0.000486945 0.003555368 4 6 0.000986296 -0.000079079 0.000128895 5 1 -0.000011902 -0.000007488 -0.000055267 6 1 -0.000012177 0.000007478 -0.000055510 7 6 -0.005776851 -0.000024035 -0.003827679 8 1 -0.000443081 -0.000000538 -0.000283255 9 6 -0.005776928 0.000025218 -0.003827506 10 1 -0.000443447 0.000000617 -0.000283557 11 1 0.001014468 -0.000048370 0.000582406 12 1 0.001015209 0.000048469 0.000582809 13 6 0.002287633 -0.000021406 0.001108387 14 1 0.000144917 0.000048683 -0.000389309 15 1 -0.000252071 -0.000011237 0.000305749 16 6 0.002288732 0.000021654 0.001110437 17 1 0.000144919 -0.000048047 -0.000389336 18 1 -0.000252090 0.000010564 0.000306233 19 6 -0.001669223 -0.000000810 0.000328816 20 1 0.000043722 0.000000117 -0.000006533 21 1 -0.000191065 -0.000000284 0.000208607 22 8 -0.003617366 -0.000099323 -0.001397038 23 8 -0.003614072 0.000098640 -0.001392736 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575490 RMS 0.001941805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003887235 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 4.38103 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057302 0.731236 -0.672189 2 6 0 1.392311 1.417432 0.271969 3 6 0 1.393261 -1.417371 0.270545 4 6 0 2.057826 -0.729775 -0.672893 5 1 0 2.569610 1.224986 -1.494006 6 1 0 2.570560 -1.222361 -1.495144 7 6 0 -0.859528 0.673089 -1.170483 8 1 0 -0.373106 1.451308 -1.716792 9 6 0 -0.859249 -0.671983 -1.171174 10 1 0 -0.372438 -1.449439 -1.718223 11 1 0 1.298782 -2.501841 0.235094 12 1 0 1.297033 2.501867 0.237588 13 6 0 0.767393 -0.772170 1.471348 14 1 0 -0.271406 -1.151311 1.582291 15 1 0 1.312815 -1.133785 2.369682 16 6 0 0.767061 0.770596 1.472217 17 1 0 -0.271865 1.149155 1.583914 18 1 0 1.312613 1.131438 2.370786 19 6 0 -2.386789 -0.000560 0.394829 20 1 0 -2.209294 -0.001104 1.476832 21 1 0 -3.438421 -0.000585 0.077323 22 8 0 -1.732222 1.165872 -0.182771 23 8 0 -1.731800 -1.166137 -0.184023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343321 0.000000 3 C 2.438485 2.834804 0.000000 4 C 1.461012 2.438478 1.343320 0.000000 5 H 1.087028 2.131135 3.388138 2.181109 0.000000 6 H 2.181108 3.388136 2.131131 1.087029 2.447347 7 C 2.959658 2.775877 3.394355 3.275146 3.488301 8 H 2.741639 2.659514 3.911378 3.428743 2.959802 9 C 3.274795 3.393794 2.776321 2.959890 3.931893 10 H 3.428290 3.910774 2.659684 2.741681 3.982269 11 H 3.442572 3.920562 1.089155 2.130916 4.300468 12 H 2.130924 1.089155 3.920557 3.442571 2.499659 13 C 2.918706 2.573595 1.499974 2.502955 4.003740 14 H 3.748272 3.329165 2.136021 3.269384 4.814744 15 H 3.644933 3.303850 2.119733 3.158406 4.698022 16 C 2.502947 1.499976 2.573585 2.918679 3.500589 17 H 3.269506 2.136037 3.329360 3.748468 4.189668 18 H 3.158230 2.119712 3.303626 3.644645 4.065145 19 C 4.628607 4.038241 4.038760 4.628865 5.443854 20 H 4.833058 4.054071 4.054546 4.833280 5.759088 21 H 5.594668 5.038317 5.038827 5.594933 6.329892 22 O 3.845638 3.167456 4.080109 4.265931 4.497621 23 O 4.265633 4.079562 3.167926 3.845864 5.092705 6 7 8 9 10 6 H 0.000000 7 C 3.932384 0.000000 8 H 3.982814 1.068029 0.000000 9 C 3.488763 1.345073 2.245529 0.000000 10 H 2.960163 2.245529 2.900748 1.068029 0.000000 11 H 2.499642 4.088292 4.715131 3.159599 2.777764 12 H 4.300477 3.158773 2.777164 4.087479 4.714356 13 C 3.500594 3.422706 4.050782 3.104661 3.454167 14 H 4.189562 3.354413 4.203323 2.856025 3.315491 15 H 4.065297 4.529529 5.120967 4.179567 4.432909 16 C 4.003713 3.104700 3.454436 3.422489 4.050422 17 H 4.814983 2.856342 3.316053 3.354410 4.203202 18 H 4.697682 4.179577 4.433087 4.529325 5.120578 19 C 5.444273 2.288347 3.259108 2.288352 3.259118 20 H 5.759437 3.047078 3.959839 3.047070 3.959810 21 H 6.330344 2.943051 3.837057 2.943068 3.837111 22 O 5.093125 1.407127 2.069274 2.262020 3.323625 23 O 4.498055 2.262016 3.323620 1.407125 2.069274 11 12 13 14 15 11 H 0.000000 12 H 5.003708 0.000000 13 C 2.191451 3.538643 0.000000 14 H 2.470701 4.196896 1.111378 0.000000 15 H 2.535397 4.214740 1.111420 1.769195 0.000000 16 C 3.538649 2.191455 1.542766 2.187295 2.174847 17 H 4.197143 2.470599 2.187285 2.300466 2.887985 18 H 4.214508 2.535517 2.174851 2.888215 2.265223 19 C 4.457057 4.456165 3.420985 2.684984 4.344113 20 H 4.483547 4.482735 3.074937 2.255993 3.805969 21 H 5.359316 5.358402 4.497502 3.690404 5.395674 22 O 4.776371 3.337360 3.569341 3.258644 4.590827 23 O 3.338292 4.775545 3.023479 2.291906 3.973932 16 17 18 19 20 16 C 0.000000 17 H 1.111373 0.000000 18 H 1.111423 1.769195 0.000000 19 C 3.420850 2.684896 4.344122 0.000000 20 H 3.074773 2.255702 3.805999 1.096465 0.000000 21 H 4.497391 3.690365 5.395718 1.098518 1.862628 22 O 3.023515 2.292182 3.974023 1.456929 2.084157 23 O 3.569085 3.258463 4.590680 1.456932 2.084164 21 22 23 21 H 0.000000 22 O 2.083119 0.000000 23 O 2.083115 2.332010 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891060 0.9882587 0.9385516 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8511547968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000239 0.000000 0.000188 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488530227448E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003733 0.000064157 0.000177980 2 6 0.005847477 0.000349381 0.003118366 3 6 0.005843320 -0.000348936 0.003115313 4 6 0.001001923 -0.000064551 0.000176163 5 1 0.000001122 -0.000005230 -0.000041231 6 1 0.000000848 0.000005224 -0.000041463 7 6 -0.005122709 -0.000017060 -0.003275798 8 1 -0.000407390 -0.000000952 -0.000256209 9 6 -0.005122936 0.000017979 -0.003275804 10 1 -0.000407715 0.000001018 -0.000256471 11 1 0.000893952 -0.000024317 0.000507762 12 1 0.000894615 0.000024384 0.000508100 13 6 0.002220460 -0.000018744 0.001046199 14 1 0.000153683 0.000043499 -0.000327239 15 1 -0.000195152 -0.000010418 0.000260657 16 6 0.002221469 0.000018957 0.001047919 17 1 0.000153700 -0.000042932 -0.000327245 18 1 -0.000195141 0.000009850 0.000261055 19 6 -0.001578045 -0.000000714 0.000273160 20 1 0.000051546 0.000000106 -0.000013320 21 1 -0.000180749 -0.000000262 0.000204518 22 8 -0.003540488 -0.000073133 -0.001443046 23 8 -0.003537522 0.000072694 -0.001439364 ------------------------------------------------------------------- Cartesian Forces: Max 0.005847477 RMS 0.001748780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004082353 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 4.63876 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060100 0.731321 -0.671736 2 6 0 1.407145 1.418212 0.279885 3 6 0 1.408085 -1.418150 0.278454 4 6 0 2.060619 -0.729861 -0.672445 5 1 0 2.569925 1.224876 -1.495256 6 1 0 2.570867 -1.222252 -1.496401 7 6 0 -0.872539 0.673031 -1.178683 8 1 0 -0.385472 1.451229 -1.724427 9 6 0 -0.872261 -0.671923 -1.179373 10 1 0 -0.384814 -1.449359 -1.725865 11 1 0 1.325482 -2.503818 0.250237 12 1 0 1.323751 2.503847 0.252742 13 6 0 0.773305 -0.772154 1.474042 14 1 0 -0.267397 -1.150277 1.572825 15 1 0 1.307934 -1.134399 2.378317 16 6 0 0.772975 0.770581 1.474914 17 1 0 -0.267856 1.148137 1.574449 18 1 0 1.307733 1.132035 2.379434 19 6 0 -2.390934 -0.000562 0.395504 20 1 0 -2.207519 -0.001101 1.476535 21 1 0 -3.444292 -0.000593 0.083751 22 8 0 -1.739306 1.165760 -0.185708 23 8 0 -1.738878 -1.166026 -0.186953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343038 0.000000 3 C 2.438895 2.836363 0.000000 4 C 1.461183 2.438889 1.343038 0.000000 5 H 1.087062 2.130860 3.388437 2.181149 0.000000 6 H 2.181148 3.388435 2.130856 1.087063 2.447129 7 C 2.976704 2.807076 3.420165 3.290562 3.500759 8 H 2.758124 2.689207 3.932139 3.441974 2.972899 9 C 3.290217 3.419618 2.807506 2.976931 3.942876 10 H 3.441534 3.931554 2.689378 2.758172 3.991892 11 H 3.443229 3.922992 1.089172 2.130420 4.300993 12 H 2.130427 1.089172 3.922988 3.443228 2.498842 13 C 2.919013 2.573998 1.499895 2.503272 4.004085 14 H 3.741084 3.327600 2.134102 3.261540 4.806753 15 H 3.653695 3.305916 2.121313 3.168175 4.707798 16 C 2.503265 1.499897 2.573990 2.918990 3.501046 17 H 3.261664 2.134118 3.327793 3.741283 4.181145 18 H 3.168006 2.121293 3.305696 3.653417 4.076146 19 C 4.635338 4.056068 4.056575 4.635593 5.448559 20 H 4.833640 4.063522 4.063990 4.833860 5.758344 21 H 5.603997 5.058450 5.058946 5.604258 6.337653 22 O 3.854925 3.190715 4.098549 4.274309 4.504207 23 O 4.274011 4.098009 3.191166 3.855142 5.098416 6 7 8 9 10 6 H 0.000000 7 C 3.943360 0.000000 8 H 3.992423 1.068018 0.000000 9 C 3.501214 1.344954 2.245400 0.000000 10 H 2.973262 2.245400 2.900589 1.068019 0.000000 11 H 2.498828 4.118917 4.740154 3.198390 2.818152 12 H 4.301002 3.197586 2.817561 4.118124 4.739401 13 C 3.501049 3.440103 4.064037 3.123867 3.469762 14 H 4.181038 3.355808 4.201624 2.858195 3.314302 15 H 4.076292 4.546814 5.136692 4.198130 4.450720 16 C 4.004062 3.123909 3.470024 3.439892 4.063693 17 H 4.806996 2.858514 3.314857 3.355810 4.201516 18 H 4.707469 4.198150 4.450899 4.546619 5.136320 19 C 5.448973 2.288518 3.259399 2.288522 3.259407 20 H 5.758692 3.047426 3.959201 3.047419 3.959175 21 H 6.338097 2.943029 3.838447 2.943045 3.838494 22 O 5.098834 1.407148 2.069303 2.261906 3.323489 23 O 4.504633 2.261902 3.323485 1.407146 2.069303 11 12 13 14 15 11 H 0.000000 12 H 5.007667 0.000000 13 C 2.191177 3.539315 0.000000 14 H 2.473576 4.198452 1.111664 0.000000 15 H 2.530680 4.213687 1.111199 1.769389 0.000000 16 C 3.539320 2.191181 1.542735 2.186700 2.175147 17 H 4.198695 2.473474 2.186690 2.298415 2.887782 18 H 4.213457 2.530799 2.175152 2.888010 2.266434 19 C 4.483207 4.482336 3.430890 2.686511 4.347271 20 H 4.499944 4.499145 3.078935 2.256978 3.802103 21 H 5.389304 5.388415 4.507365 3.692123 5.397611 22 O 4.800914 3.371207 3.580990 3.259291 4.598981 23 O 3.372110 4.800104 3.037285 2.293975 3.983049 16 17 18 19 20 16 C 0.000000 17 H 1.111658 0.000000 18 H 1.111202 1.769390 0.000000 19 C 3.430760 2.686426 4.347286 0.000000 20 H 3.078772 2.256685 3.802133 1.096481 0.000000 21 H 4.507259 3.692087 5.397661 1.098523 1.862647 22 O 3.037333 2.294260 3.983157 1.456960 2.084188 23 O 3.580734 3.259109 4.598833 1.456962 2.084194 21 22 23 21 H 0.000000 22 O 2.083258 0.000000 23 O 2.083255 2.331786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845768 0.9803901 0.9324701 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3408725337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499384188050E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023426 0.000053021 0.000224195 2 6 0.005173778 0.000245341 0.002711437 3 6 0.005170212 -0.000245006 0.002708919 4 6 0.001021766 -0.000053329 0.000222603 5 1 0.000013454 -0.000003761 -0.000028785 6 1 0.000013193 0.000003758 -0.000028997 7 6 -0.004532214 -0.000012126 -0.002791392 8 1 -0.000370707 -0.000001142 -0.000228169 9 6 -0.004532489 0.000012827 -0.002791472 10 1 -0.000370987 0.000001195 -0.000228387 11 1 0.000779937 -0.000006693 0.000437330 12 1 0.000780526 0.000006733 0.000437615 13 6 0.002142932 -0.000016916 0.000979285 14 1 0.000158362 0.000038699 -0.000270318 15 1 -0.000143653 -0.000009414 0.000220896 16 6 0.002143871 0.000017107 0.000980726 17 1 0.000158392 -0.000038198 -0.000270311 18 1 -0.000143620 0.000008938 0.000221223 19 6 -0.001491450 -0.000000631 0.000223824 20 1 0.000056001 0.000000097 -0.000019448 21 1 -0.000169788 -0.000000238 0.000198228 22 8 -0.003441774 -0.000050485 -0.001456053 23 8 -0.003439168 0.000050221 -0.001452949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173778 RMS 0.001573610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004214087 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.89649 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063294 0.731389 -0.671091 2 6 0 1.421804 1.418818 0.287573 3 6 0 1.422734 -1.418755 0.286135 4 6 0 2.063809 -0.729930 -0.671804 5 1 0 2.570711 1.224793 -1.496224 6 1 0 2.571644 -1.222169 -1.497377 7 6 0 -0.885422 0.672983 -1.186494 8 1 0 -0.398015 1.451141 -1.731984 9 6 0 -0.885145 -0.671873 -1.187184 10 1 0 -0.397366 -1.449268 -1.733430 11 1 0 1.351454 -2.505393 0.264773 12 1 0 1.349742 2.505425 0.267289 13 6 0 0.779676 -0.772138 1.476857 14 1 0 -0.262706 -1.149255 1.564144 15 1 0 1.304144 -1.135012 2.386553 16 6 0 0.779349 0.770565 1.477734 17 1 0 -0.263163 1.147131 1.565769 18 1 0 1.303945 1.132632 2.387681 19 6 0 -2.395322 -0.000564 0.396117 20 1 0 -2.205421 -0.001098 1.476054 21 1 0 -3.450522 -0.000602 0.090672 22 8 0 -1.746989 1.165680 -0.188996 23 8 0 -1.746555 -1.165946 -0.190234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342797 0.000000 3 C 2.439204 2.837573 0.000000 4 C 1.461319 2.439199 1.342797 0.000000 5 H 1.087090 2.130626 3.388658 2.181184 0.000000 6 H 2.181183 3.388656 2.130623 1.087091 2.446963 7 C 2.993991 2.837681 3.445517 3.306211 3.513586 8 H 2.775172 2.718712 3.952749 3.455666 2.986662 9 C 3.305872 3.444983 2.838099 2.994213 3.954211 10 H 3.455240 3.952183 2.718885 2.775226 4.002044 11 H 3.443735 3.924907 1.089183 2.129999 4.301394 12 H 2.130004 1.089183 3.924904 3.443734 2.498152 13 C 2.919238 2.574299 1.499819 2.503502 4.004342 14 H 3.734083 3.325989 2.132287 3.253916 4.798980 15 H 3.661823 3.307810 2.122812 3.177221 4.716867 16 C 2.503497 1.499821 2.574291 2.919218 3.501390 17 H 3.254042 2.132302 3.326182 3.734286 4.172850 18 H 3.177057 2.122792 3.307595 3.661554 4.086308 19 C 4.642622 4.073926 4.074422 4.642873 5.453800 20 H 4.834118 4.072519 4.072980 4.834337 5.757490 21 H 5.614113 5.078689 5.079172 5.614369 6.346265 22 O 3.865137 3.214412 4.117304 4.283529 4.511638 23 O 4.283230 4.116771 3.214846 3.865345 5.104903 6 7 8 9 10 6 H 0.000000 7 C 3.954688 0.000000 8 H 4.002562 1.068014 0.000000 9 C 3.514034 1.344857 2.245282 0.000000 10 H 2.987025 2.245282 2.900409 1.068014 0.000000 11 H 2.498139 4.148718 4.764644 3.236100 2.857724 12 H 4.301401 3.235318 2.857142 4.147943 4.763912 13 C 3.501392 3.457508 4.077571 3.143055 3.485667 14 H 4.172741 3.357728 4.200574 2.860967 3.313931 15 H 4.086449 4.563958 5.152463 4.216525 4.468574 16 C 4.004322 3.143102 3.485922 3.457305 4.077241 17 H 4.799227 2.861288 3.314480 3.357736 4.200478 18 H 4.716548 4.216554 4.468753 4.563772 5.152109 19 C 5.454208 2.288693 3.259676 2.288697 3.259684 20 H 5.757835 3.047284 3.958184 3.047279 3.958162 21 H 6.346701 2.943571 3.840238 2.943584 3.840279 22 O 5.105319 1.407142 2.069307 2.261805 3.323359 23 O 4.512054 2.261801 3.323356 1.407141 2.069308 11 12 13 14 15 11 H 0.000000 12 H 5.010818 0.000000 13 C 2.190947 3.539837 0.000000 14 H 2.476487 4.199822 1.111933 0.000000 15 H 2.526288 4.212617 1.110987 1.769626 0.000000 16 C 3.539841 2.190950 1.542704 2.186105 2.175451 17 H 4.200061 2.476383 2.186096 2.296387 2.887615 18 H 4.212389 2.526405 2.175456 2.887839 2.267645 19 C 4.508852 4.508001 3.441502 2.689206 4.351420 20 H 4.515535 4.514748 3.083068 2.258355 3.798923 21 H 5.418788 5.417924 4.517892 3.694956 5.400445 22 O 4.825249 3.404828 3.593639 3.261215 4.608259 23 O 3.405703 4.824453 3.052232 2.297810 3.993439 16 17 18 19 20 16 C 0.000000 17 H 1.111928 0.000000 18 H 1.110990 1.769627 0.000000 19 C 3.441376 2.689124 4.351440 0.000000 20 H 3.082907 2.258062 3.798955 1.096507 0.000000 21 H 4.517792 3.694923 5.400502 1.098519 1.862675 22 O 3.052292 2.298104 3.993564 1.456989 2.084208 23 O 3.593381 3.261032 4.608108 1.456991 2.084214 21 22 23 21 H 0.000000 22 O 2.083375 0.000000 23 O 2.083372 2.331627 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803400 0.9723780 0.9261973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8242970783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000297 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509073250016E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045715 0.000043983 0.000266401 2 6 0.004553492 0.000168533 0.002338350 3 6 0.004550422 -0.000168269 0.002336270 4 6 0.001044227 -0.000044220 0.000265025 5 1 0.000025300 -0.000002814 -0.000017749 6 1 0.000025058 0.000002814 -0.000017935 7 6 -0.004001683 -0.000008598 -0.002368191 8 1 -0.000334281 -0.000001181 -0.000200328 9 6 -0.004001947 0.000009116 -0.002368292 10 1 -0.000334514 0.000001224 -0.000200503 11 1 0.000673654 0.000005273 0.000371970 12 1 0.000674171 -0.000005253 0.000372211 13 6 0.002054357 -0.000015423 0.000908745 14 1 0.000159257 0.000034191 -0.000218879 15 1 -0.000098018 -0.000008355 0.000186159 16 6 0.002055235 0.000015601 0.000909961 17 1 0.000159296 -0.000033754 -0.000218862 18 1 -0.000097972 0.000007958 0.000186429 19 6 -0.001409635 -0.000000559 0.000179884 20 1 0.000057199 0.000000087 -0.000024887 21 1 -0.000158338 -0.000000215 0.000189736 22 8 -0.003321615 -0.000032085 -0.001439051 23 8 -0.003319380 0.000031946 -0.001436464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553492 RMS 0.001414718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267585 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 5.15421 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066950 0.731442 -0.670227 2 6 0 1.436238 1.419278 0.294987 3 6 0 1.437159 -1.419215 0.293542 4 6 0 2.067460 -0.729984 -0.670945 5 1 0 2.572057 1.224728 -1.496880 6 1 0 2.572981 -1.222103 -1.498040 7 6 0 -0.898176 0.672944 -1.193913 8 1 0 -0.410650 1.451047 -1.739375 9 6 0 -0.897900 -0.671833 -1.194604 10 1 0 -0.410010 -1.449173 -1.740828 11 1 0 1.376509 -2.506609 0.278575 12 1 0 1.374815 2.506644 0.281101 13 6 0 0.786503 -0.772124 1.479779 14 1 0 -0.257348 -1.148246 1.556333 15 1 0 1.301528 -1.135614 2.394365 16 6 0 0.786179 0.770551 1.480659 17 1 0 -0.257804 1.146139 1.557959 18 1 0 1.301331 1.133219 2.395504 19 6 0 -2.399974 -0.000565 0.396662 20 1 0 -2.203072 -0.001095 1.475380 21 1 0 -3.457113 -0.000610 0.098038 22 8 0 -1.755274 1.165632 -0.192610 23 8 0 -1.754836 -1.165898 -0.193843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439429 2.838493 0.000000 4 C 1.461427 2.439425 1.342592 0.000000 5 H 1.087115 2.130428 3.388811 2.181212 0.000000 6 H 2.181211 3.388809 2.130426 1.087116 2.446832 7 C 3.011585 2.867635 3.470366 3.322153 3.526865 8 H 2.792743 2.747842 3.973104 3.469794 3.001094 9 C 3.321820 3.469846 2.868041 3.011803 3.965969 10 H 3.469381 3.972555 2.748016 2.792801 4.012727 11 H 3.444113 3.926376 1.089187 2.129647 4.301680 12 H 2.129652 1.089187 3.926373 3.444112 2.497582 13 C 2.919380 2.574515 1.499745 2.503645 4.004512 14 H 3.727353 3.324366 2.130591 3.246605 4.791519 15 H 3.669264 3.309533 2.124213 3.185484 4.725172 16 C 2.503641 1.499747 2.574509 2.919364 3.501625 17 H 3.246732 2.130606 3.324558 3.727560 4.164893 18 H 3.185326 2.124194 3.309321 3.669003 4.095579 19 C 4.650538 4.091799 4.092284 4.650785 5.459665 20 H 4.834597 4.081099 4.081554 4.834814 5.756633 21 H 5.625069 5.098996 5.099466 5.625320 6.355793 22 O 3.876344 3.238494 4.136351 4.293653 4.520001 23 O 4.293354 4.135825 3.238910 3.876543 5.112240 6 7 8 9 10 6 H 0.000000 7 C 3.966438 0.000000 8 H 4.013232 1.068015 0.000000 9 C 3.527305 1.344777 2.245174 0.000000 10 H 3.001456 2.245174 2.900221 1.068015 0.000000 11 H 2.497571 4.177556 4.788434 3.272552 2.896171 12 H 4.301686 3.271790 2.895599 4.176799 4.787722 13 C 3.501627 3.474909 4.091285 3.162214 3.501763 14 H 4.164783 3.360246 4.200181 2.864426 3.314383 15 H 4.095716 4.580974 5.168189 4.234769 4.486368 16 C 4.004495 3.162265 3.502013 3.474712 4.090969 17 H 4.791769 2.864750 3.314928 3.360260 4.200096 18 H 4.724862 4.234808 4.486549 4.580797 5.167850 19 C 5.460067 2.288873 3.259945 2.288876 3.259952 20 H 5.756976 3.046671 3.956784 3.046667 3.956766 21 H 6.356221 2.944650 3.842438 2.944662 3.842473 22 O 5.112653 1.407112 2.069289 2.261716 3.323239 23 O 4.520408 2.261713 3.323237 1.407112 2.069291 11 12 13 14 15 11 H 0.000000 12 H 5.013254 0.000000 13 C 2.190762 3.540234 0.000000 14 H 2.479376 4.200999 1.112184 0.000000 15 H 2.522264 4.211567 1.110785 1.769901 0.000000 16 C 3.540236 2.190764 1.542675 2.185511 2.175755 17 H 4.201234 2.479271 2.185502 2.294386 2.887471 18 H 4.211340 2.522379 2.175759 2.887693 2.268833 19 C 4.533875 4.533043 3.452837 2.693113 4.356635 20 H 4.530270 4.529495 3.087404 2.260166 3.796562 21 H 5.447617 5.446775 4.529097 3.698945 5.404259 22 O 4.849272 3.438048 3.607272 3.264448 4.618681 23 O 3.438896 4.848489 3.068301 2.303454 4.005133 16 17 18 19 20 16 C 0.000000 17 H 1.112179 0.000000 18 H 1.110788 1.769901 0.000000 19 C 3.452715 2.693034 4.356661 0.000000 20 H 3.087246 2.259874 3.796595 1.096542 0.000000 21 H 4.529002 3.698916 5.404323 1.098508 1.862711 22 O 3.068372 2.303756 4.005274 1.457016 2.084218 23 O 3.607014 3.264265 4.618529 1.457018 2.084224 21 22 23 21 H 0.000000 22 O 2.083471 0.000000 23 O 2.083468 2.331530 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764006 0.9642302 0.9197299 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3013523433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000327 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517707736008E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068493 0.000036265 0.000302145 2 6 0.003985931 0.000113024 0.001999131 3 6 0.003983278 -0.000112818 0.001997395 4 6 0.001067184 -0.000036435 0.000300982 5 1 0.000036643 -0.000002191 -0.000008052 6 1 0.000036427 0.000002191 -0.000008214 7 6 -0.003526879 -0.000006071 -0.001999864 8 1 -0.000299050 -0.000001123 -0.000173558 9 6 -0.003527108 0.000006436 -0.001999943 10 1 -0.000299235 0.000001153 -0.000173692 11 1 0.000575976 0.000012471 0.000312292 12 1 0.000576427 -0.000012464 0.000312493 13 6 0.001954602 -0.000013959 0.000835431 14 1 0.000156781 0.000029909 -0.000173176 15 1 -0.000058548 -0.000007304 0.000156064 16 6 0.001955426 0.000014129 0.000836460 17 1 0.000156828 -0.000029528 -0.000173153 18 1 -0.000058490 0.000006978 0.000156287 19 6 -0.001332671 -0.000000482 0.000140447 20 1 0.000055353 0.000000079 -0.000029585 21 1 -0.000146605 -0.000000192 0.000179123 22 8 -0.003181325 -0.000018000 -0.001395564 23 8 -0.003179437 0.000017934 -0.001393446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985931 RMS 0.001270586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233767 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 5.41192 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071134 0.731485 -0.669124 2 6 0 1.450397 1.419621 0.302083 3 6 0 1.451308 -1.419556 0.300632 4 6 0 2.071639 -0.730027 -0.669846 5 1 0 2.574063 1.224673 -1.497190 6 1 0 2.574978 -1.222048 -1.498357 7 6 0 -0.910800 0.672912 -1.200936 8 1 0 -0.423302 1.450952 -1.746521 9 6 0 -0.910524 -0.671799 -1.201628 10 1 0 -0.422669 -1.449078 -1.747979 11 1 0 1.400474 -2.507517 0.291527 12 1 0 1.398798 2.507554 0.294063 13 6 0 0.793773 -0.772111 1.482786 14 1 0 -0.251353 -1.147255 1.549462 15 1 0 1.300145 -1.136194 2.401730 16 6 0 0.793452 0.770540 1.483670 17 1 0 -0.251808 1.145163 1.551090 18 1 0 1.299952 1.133784 2.402878 19 6 0 -2.404916 -0.000567 0.397130 20 1 0 -2.200566 -0.001092 1.474505 21 1 0 -3.464061 -0.000618 0.105772 22 8 0 -1.764153 1.165611 -0.196518 23 8 0 -1.763709 -1.165878 -0.197745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342419 0.000000 3 C 2.439588 2.839178 0.000000 4 C 1.461512 2.439584 1.342419 0.000000 5 H 1.087136 2.130261 3.388907 2.181234 0.000000 6 H 2.181233 3.388906 2.130259 1.087137 2.446722 7 C 3.029552 2.896877 3.494665 3.338448 3.540689 8 H 2.810806 2.776420 3.993096 3.484340 3.016217 9 C 3.338121 3.494157 2.897271 3.029765 3.978229 10 H 3.483940 3.992564 2.776593 2.810868 4.023959 11 H 3.444382 3.927469 1.089186 2.129359 4.301868 12 H 2.129364 1.089186 3.927467 3.444382 2.497123 13 C 2.919447 2.574666 1.499675 2.503704 4.004602 14 H 3.720986 3.322764 2.129033 3.239706 4.784466 15 H 3.675975 3.311084 2.125502 3.192922 4.732667 16 C 2.503701 1.499677 2.574660 2.919433 3.501763 17 H 3.239836 2.129048 3.322956 3.721195 4.157388 18 H 3.192768 2.125483 3.310875 3.675721 4.103920 19 C 4.659165 4.109672 4.110147 4.659409 5.466250 20 H 4.835208 4.089319 4.089769 4.835424 5.755915 21 H 5.636916 5.119327 5.119786 5.637161 6.366299 22 O 3.888605 3.262891 4.155652 4.304739 4.529388 23 O 4.304440 4.155131 3.263291 3.888797 5.120504 6 7 8 9 10 6 H 0.000000 7 C 3.978691 0.000000 8 H 4.024450 1.068019 0.000000 9 C 3.541122 1.344711 2.245076 0.000000 10 H 3.016578 2.245076 2.900030 1.068019 0.000000 11 H 2.497113 4.205302 4.811370 3.307580 2.933212 12 H 4.301872 3.306839 2.932651 4.204563 4.810677 13 C 3.501764 3.492281 4.105083 3.181316 3.517934 14 H 4.157276 3.363417 4.200447 2.868634 3.315654 15 H 4.104053 4.597863 5.183780 4.252870 4.504006 16 C 4.004588 3.181371 3.518179 3.492091 4.104779 17 H 4.784719 2.868962 3.316196 3.363438 4.200373 18 H 4.732365 4.252918 4.504188 4.597695 5.183456 19 C 5.466647 2.289055 3.260205 2.289058 3.260211 20 H 5.756254 3.045614 3.955010 3.045611 3.954995 21 H 6.366719 2.946229 3.845030 2.946239 3.845060 22 O 5.120914 1.407061 2.069253 2.261638 3.323132 23 O 4.529785 2.261635 3.323130 1.407061 2.069255 11 12 13 14 15 11 H 0.000000 12 H 5.015072 0.000000 13 C 2.190621 3.540526 0.000000 14 H 2.482186 4.201982 1.112415 0.000000 15 H 2.518640 4.210569 1.110597 1.770206 0.000000 16 C 3.540528 2.190623 1.542651 2.184922 2.176052 17 H 4.202215 2.482080 2.184913 2.292419 2.887340 18 H 4.210342 2.518753 2.176057 2.887560 2.269978 19 C 4.558174 4.557360 3.464901 2.698258 4.362974 20 H 4.544128 4.543365 3.092023 2.262464 3.795152 21 H 5.475650 5.474831 4.540982 3.704120 5.409122 22 O 4.872877 3.470697 3.621853 3.269000 4.630240 23 O 3.471519 4.872107 3.085442 2.310909 4.018128 16 17 18 19 20 16 C 0.000000 17 H 1.112410 0.000000 18 H 1.110600 1.770206 0.000000 19 C 3.464785 2.698184 4.363006 0.000000 20 H 3.091867 2.262173 3.795187 1.096584 0.000000 21 H 4.540892 3.704096 5.409194 1.098488 1.862752 22 O 3.085524 2.311221 4.018285 1.457040 2.084219 23 O 3.621594 3.268820 4.630087 1.457042 2.084224 21 22 23 21 H 0.000000 22 O 2.083544 0.000000 23 O 2.083542 2.331490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727654 0.9559578 0.9130690 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7722088583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525391031495E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089287 0.000029389 0.000329783 2 6 0.003470511 0.000073901 0.001693622 3 6 0.003468229 -0.000073732 0.001692178 4 6 0.001088147 -0.000029507 0.000328804 5 1 0.000047328 -0.000001756 0.000000320 6 1 0.000047140 0.000001758 0.000000184 7 6 -0.003103301 -0.000004245 -0.001680231 8 1 -0.000265677 -0.000001006 -0.000148466 9 6 -0.003103470 0.000004483 -0.001680267 10 1 -0.000265819 0.000001026 -0.000148564 11 1 0.000487498 0.000015851 0.000258688 12 1 0.000487889 -0.000015853 0.000258858 13 6 0.001844227 -0.000012363 0.000760044 14 1 0.000151429 0.000025820 -0.000133385 15 1 -0.000025401 -0.000006305 0.000130175 16 6 0.001845008 0.000012533 0.000760923 17 1 0.000151482 -0.000025492 -0.000133355 18 1 -0.000025334 0.000006037 0.000130358 19 6 -0.001260561 -0.000000415 0.000104726 20 1 0.000050781 0.000000073 -0.000033457 21 1 -0.000134851 -0.000000172 0.000166550 22 8 -0.003023050 -0.000007912 -0.001329601 23 8 -0.003021493 0.000007887 -0.001327888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470511 RMS 0.001139812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112244 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.66963 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075910 0.731518 -0.667767 2 6 0 1.464233 1.419869 0.308817 3 6 0 1.465135 -1.419804 0.307360 4 6 0 2.076410 -0.730060 -0.668492 5 1 0 2.576833 1.224626 -1.497122 6 1 0 2.577739 -1.222000 -1.498296 7 6 0 -0.923291 0.672885 -1.207557 8 1 0 -0.435906 1.450859 -1.753349 9 6 0 -0.923016 -0.671771 -1.208248 10 1 0 -0.435279 -1.448984 -1.754812 11 1 0 1.423201 -2.508169 0.303532 12 1 0 1.421541 2.508208 0.306078 13 6 0 0.801456 -0.772102 1.485851 14 1 0 -0.244767 -1.146289 1.543574 15 1 0 1.300022 -1.136741 2.408627 16 6 0 0.801138 0.770531 1.486739 17 1 0 -0.245219 1.144211 1.545204 18 1 0 1.299833 1.134317 2.409785 19 6 0 -2.410176 -0.000569 0.397508 20 1 0 -2.198028 -0.001089 1.473424 21 1 0 -3.471360 -0.000627 0.113775 22 8 0 -1.773604 1.165615 -0.200675 23 8 0 -1.773156 -1.165882 -0.201898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439694 2.839674 0.000000 4 C 1.461579 2.439691 1.342272 0.000000 5 H 1.087156 2.130121 3.388958 2.181249 0.000000 6 H 2.181248 3.388957 2.130119 1.087156 2.446626 7 C 3.047954 2.925346 3.518366 3.355154 3.555156 8 H 2.829339 2.804286 4.012629 3.499294 3.032066 9 C 3.354832 3.517869 2.925728 3.048162 3.991078 10 H 3.498904 4.012111 2.804457 2.829404 4.035766 11 H 3.444565 3.928256 1.089179 2.129128 4.301974 12 H 2.129132 1.089179 3.928254 3.444564 2.496761 13 C 2.919449 2.574766 1.499610 2.503692 4.004624 14 H 3.715068 3.321215 2.127628 3.233318 4.777917 15 H 3.681928 3.312464 2.126666 3.199505 4.739322 16 C 2.503690 1.499611 2.574761 2.919438 3.501817 17 H 3.233450 2.127643 3.321407 3.715280 4.150445 18 H 3.199355 2.126648 3.312258 3.681680 4.111302 19 C 4.668590 4.127536 4.128001 4.668830 5.473662 20 H 4.836110 4.097266 4.097709 4.836324 5.755503 21 H 5.649695 5.139643 5.140090 5.649936 6.377842 22 O 3.901971 3.287524 4.175156 4.316833 4.539885 23 O 4.316535 4.174641 3.287909 3.902155 5.129769 6 7 8 9 10 6 H 0.000000 7 C 3.991532 0.000000 8 H 4.036246 1.068025 0.000000 9 C 3.555582 1.344656 2.244988 0.000000 10 H 3.032425 2.244988 2.899844 1.068025 0.000000 11 H 2.496753 4.231846 4.833316 3.341043 2.968603 12 H 4.301978 3.340320 2.968053 4.231123 4.832641 13 C 3.501817 3.509585 4.118864 3.200319 3.534060 14 H 4.150331 3.367270 4.201358 2.873624 3.317720 15 H 4.111432 4.614613 5.199150 4.270818 4.521393 16 C 4.004613 3.200378 3.534302 3.509401 4.118571 17 H 4.778173 2.873956 3.318260 3.367299 4.201296 18 H 4.739026 4.270874 4.521578 4.614453 5.198839 19 C 5.474053 2.289235 3.260456 2.289238 3.260461 20 H 5.755840 3.044151 3.952884 3.044149 3.952871 21 H 6.378254 2.948253 3.847980 2.948261 3.848005 22 O 5.130177 1.406992 2.069202 2.261569 3.323038 23 O 4.540273 2.261567 3.323037 1.406992 2.069203 11 12 13 14 15 11 H 0.000000 12 H 5.016378 0.000000 13 C 2.190519 3.540735 0.000000 14 H 2.484862 4.202776 1.112623 0.000000 15 H 2.515435 4.209647 1.110426 1.770532 0.000000 16 C 3.540737 2.190521 1.542634 2.184341 2.176338 17 H 4.203006 2.484756 2.184332 2.290500 2.887215 18 H 4.209421 2.515546 2.176343 2.887434 2.271058 19 C 4.581666 4.580871 3.477691 2.704651 4.370476 20 H 4.557126 4.556375 3.097018 2.265310 3.794821 21 H 5.502773 5.501974 4.553540 3.710494 5.415090 22 O 4.895965 3.502614 3.637314 3.274850 4.642896 23 O 3.503411 4.895208 3.103576 2.320135 4.032383 16 17 18 19 20 16 C 0.000000 17 H 1.112618 0.000000 18 H 1.110428 1.770532 0.000000 19 C 3.477579 2.704582 4.370514 0.000000 20 H 3.096865 2.265022 3.794858 1.096632 0.000000 21 H 4.553455 3.710476 5.415168 1.098461 1.862799 22 O 3.103668 2.320455 4.032555 1.457063 2.084213 23 O 3.637056 3.274673 4.642743 1.457064 2.084218 21 22 23 21 H 0.000000 22 O 2.083597 0.000000 23 O 2.083595 2.331498 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694430 0.9475759 0.9062200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2373250581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000385 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532219305408E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105478 0.000023132 0.000348461 2 6 0.003006642 0.000047146 0.001421430 3 6 0.003004682 -0.000047001 0.001420223 4 6 0.001104504 -0.000023200 0.000347652 5 1 0.000057105 -0.000001431 0.000007362 6 1 0.000056946 0.000001434 0.000007250 7 6 -0.002726345 -0.000002904 -0.001403495 8 1 -0.000234599 -0.000000859 -0.000125418 9 6 -0.002726457 0.000003037 -0.001403491 10 1 -0.000234708 0.000000869 -0.000125489 11 1 0.000408576 0.000016379 0.000211349 12 1 0.000408911 -0.000016386 0.000211493 13 6 0.001724475 -0.000010623 0.000683266 14 1 0.000143767 0.000021932 -0.000099595 15 1 0.000001414 -0.000005374 0.000108022 16 6 0.001725224 0.000010795 0.000684025 17 1 0.000143824 -0.000021651 -0.000099556 18 1 0.000001490 0.000005155 0.000108174 19 6 -0.001193277 -0.000000357 0.000072122 20 1 0.000043881 0.000000062 -0.000036398 21 1 -0.000123371 -0.000000147 0.000152274 22 8 -0.002849721 -0.000001275 -0.001245527 23 8 -0.002848441 0.000001267 -0.001244133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006642 RMS 0.001021146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003915632 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.92734 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081338 0.731544 -0.666150 2 6 0 1.477705 1.420045 0.315152 3 6 0 1.478599 -1.419979 0.313690 4 6 0 2.081834 -0.730086 -0.666878 5 1 0 2.580467 1.224583 -1.496649 6 1 0 2.581366 -1.221957 -1.497829 7 6 0 -0.935645 0.672863 -1.213765 8 1 0 -0.448403 1.450770 -1.759797 9 6 0 -0.935369 -0.671749 -1.214456 10 1 0 -0.447782 -1.448895 -1.761264 11 1 0 1.444572 -2.508617 0.314516 12 1 0 1.442929 2.508657 0.317070 13 6 0 0.809508 -0.772096 1.488939 14 1 0 -0.237651 -1.145354 1.538677 15 1 0 1.301148 -1.137246 2.415039 16 6 0 0.809194 0.770526 1.489830 17 1 0 -0.238100 1.143292 1.540310 18 1 0 1.300963 1.134811 2.416205 19 6 0 -2.415785 -0.000570 0.397781 20 1 0 -2.195608 -0.001086 1.472136 21 1 0 -3.479008 -0.000635 0.121916 22 8 0 -1.783594 1.165639 -0.205031 23 8 0 -1.783142 -1.165905 -0.206248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342147 0.000000 3 C 2.439761 2.840025 0.000000 4 C 1.461630 2.439758 1.342147 0.000000 5 H 1.087174 2.130003 3.388975 2.181258 0.000000 6 H 2.181257 3.388973 2.130002 1.087174 2.446540 7 C 3.066840 2.952986 3.541423 3.372318 3.570359 8 H 2.848323 2.831299 4.031611 3.514642 3.048683 9 C 3.372002 3.540937 2.953357 3.067044 4.004599 10 H 3.514262 4.031107 2.831468 2.848390 4.048185 11 H 3.444679 3.928801 1.089169 2.128945 4.302017 12 H 2.128948 1.089169 3.928800 3.444679 2.496481 13 C 2.919399 2.574829 1.499549 2.503623 4.004592 14 H 3.709679 3.319749 2.126388 3.227527 4.771960 15 H 3.687113 3.313674 2.127698 3.205225 4.745124 16 C 2.503621 1.499550 2.574825 2.919390 3.501805 17 H 3.227661 2.126404 3.319941 3.709895 4.144159 18 H 3.205078 2.127680 3.313470 3.686869 4.117720 19 C 4.678895 4.145388 4.145844 4.679131 5.482007 20 H 4.837487 4.105052 4.105490 4.837699 5.755592 21 H 5.663442 5.159910 5.160346 5.663678 6.390473 22 O 3.916474 3.312309 4.194806 4.329967 4.551570 23 O 4.329668 4.194296 3.312679 3.916651 5.140103 6 7 8 9 10 6 H 0.000000 7 C 4.005046 0.000000 8 H 4.048654 1.068033 0.000000 9 C 3.570778 1.344612 2.244910 0.000000 10 H 3.049038 2.244910 2.899666 1.068034 0.000000 11 H 2.496474 4.257098 4.854161 3.372827 3.002145 12 H 4.302020 3.372122 3.001607 4.256391 4.853502 13 C 3.501805 3.526765 4.132525 3.219163 3.550022 14 H 4.144043 3.371801 4.202882 2.879384 3.320527 15 H 4.117848 4.631194 5.214213 4.288582 4.538435 16 C 4.004583 3.219227 3.550262 3.526588 4.132243 17 H 4.772219 2.879722 3.321066 3.371838 4.202831 18 H 4.744834 4.288647 4.538624 4.631041 5.213914 19 C 5.482394 2.289412 3.260694 2.289415 3.260699 20 H 5.755927 3.042331 3.950444 3.042330 3.950433 21 H 6.390878 2.950651 3.851232 2.950658 3.851253 22 O 5.140507 1.406909 2.069139 2.261508 3.322957 23 O 4.551950 2.261506 3.322956 1.406909 2.069140 11 12 13 14 15 11 H 0.000000 12 H 5.017275 0.000000 13 C 2.190452 3.540881 0.000000 14 H 2.487354 4.203389 1.112807 0.000000 15 H 2.512654 4.208823 1.110273 1.770870 0.000000 16 C 3.540882 2.190453 1.542622 2.183774 2.176609 17 H 4.203617 2.487247 2.183766 2.288647 2.887090 18 H 4.208597 2.512763 2.176613 2.887308 2.272057 19 C 4.604301 4.603522 3.491188 2.712276 4.379150 20 H 4.569322 4.568582 3.102493 2.268782 3.795685 21 H 5.528897 5.528118 4.566757 3.718062 5.422194 22 O 4.918449 3.533658 3.653564 3.281942 4.656574 23 O 3.534432 4.917703 3.122592 2.331036 4.047816 16 17 18 19 20 16 C 0.000000 17 H 1.112802 0.000000 18 H 1.110276 1.770870 0.000000 19 C 3.491082 2.712214 4.379195 0.000000 20 H 3.102343 2.268498 3.795726 1.096685 0.000000 21 H 4.566678 3.718049 5.422280 1.098427 1.862850 22 O 3.122694 2.331366 4.048002 1.457083 2.084200 23 O 3.653307 3.281769 4.656422 1.457084 2.084204 21 22 23 21 H 0.000000 22 O 2.083630 0.000000 23 O 2.083629 2.331544 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664438 0.9391029 0.8991931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6974695870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000411 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538281394124E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114605 0.000017470 0.000358028 2 6 0.002593459 0.000029526 0.001181802 3 6 0.002591781 -0.000029397 0.001180795 4 6 0.001113785 -0.000017495 0.000357364 5 1 0.000065711 -0.000001158 0.000013095 6 1 0.000065580 0.000001162 0.000013005 7 6 -0.002391511 -0.000001923 -0.001164356 8 1 -0.000206056 -0.000000700 -0.000104602 9 6 -0.002391579 0.000001966 -0.001164322 10 1 -0.000206132 0.000000703 -0.000104645 11 1 0.000339341 0.000014986 0.000170299 12 1 0.000339625 -0.000014995 0.000170420 13 6 0.001597202 -0.000008813 0.000605787 14 1 0.000134384 0.000018298 -0.000071758 15 1 0.000022056 -0.000004508 0.000089135 16 6 0.001597926 0.000008988 0.000606451 17 1 0.000134445 -0.000018057 -0.000071710 18 1 0.000022140 0.000004330 0.000089260 19 6 -0.001130737 -0.000000303 0.000042182 20 1 0.000035127 0.000000059 -0.000038300 21 1 -0.000112474 -0.000000131 0.000136634 22 8 -0.002664853 0.000002584 -0.001147841 23 8 -0.002663824 -0.000002592 -0.001146722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664853 RMS 0.000913491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670142 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.18505 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087467 0.731564 -0.664273 2 6 0 1.490787 1.420167 0.321056 3 6 0 1.491671 -1.420101 0.319589 4 6 0 2.087958 -0.730106 -0.665005 5 1 0 2.585059 1.224543 -1.495752 6 1 0 2.585950 -1.221917 -1.496937 7 6 0 -0.947853 0.672845 -1.219547 8 1 0 -0.460745 1.450687 -1.765810 9 6 0 -0.947578 -0.671731 -1.220238 10 1 0 -0.460128 -1.448812 -1.767278 11 1 0 1.464519 -2.508908 0.324431 12 1 0 1.462892 2.508950 0.326994 13 6 0 0.817873 -0.772093 1.492006 14 1 0 -0.230080 -1.144462 1.534738 15 1 0 1.303464 -1.137703 2.420953 16 6 0 0.817563 0.770523 1.492900 17 1 0 -0.230525 1.142414 1.536375 18 1 0 1.303285 1.135257 2.422126 19 6 0 -2.421779 -0.000572 0.397930 20 1 0 -2.193481 -0.001083 1.470645 21 1 0 -3.486999 -0.000643 0.130042 22 8 0 -1.794080 1.165676 -0.209524 23 8 0 -1.793624 -1.165943 -0.210737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439798 2.840268 0.000000 4 C 1.461670 2.439796 1.342041 0.000000 5 H 1.087191 2.129904 3.388967 2.181262 0.000000 6 H 2.181262 3.388966 2.129903 1.087191 2.446461 7 C 3.086251 2.979750 3.563796 3.389976 3.586381 8 H 2.867735 2.857344 4.049968 3.530371 3.066104 9 C 3.389665 3.563320 2.980111 3.086450 4.018867 10 H 3.530000 4.049475 2.857510 2.867802 4.061246 11 H 3.444743 3.929164 1.089157 2.128801 4.302015 12 H 2.128804 1.089157 3.929163 3.444743 2.496269 13 C 2.919313 2.574866 1.499493 2.503512 4.004522 14 H 3.704882 3.318393 2.125322 3.222400 4.766662 15 H 3.691536 3.314718 2.128592 3.210094 4.750081 16 C 2.503511 1.499495 2.574862 2.919306 3.501745 17 H 3.222535 2.125337 3.318585 3.705100 4.138605 18 H 3.209949 2.128574 3.314514 3.691296 4.123189 19 C 4.690160 4.163242 4.163688 4.690393 5.491390 20 H 4.839541 4.112825 4.113258 4.839751 5.756397 21 H 5.678180 5.180109 5.180535 5.678412 6.404231 22 O 3.932131 3.337159 4.214542 4.344154 4.564505 23 O 4.343857 4.214039 3.337515 3.932301 5.151558 6 7 8 9 10 6 H 0.000000 7 C 4.019307 0.000000 8 H 4.061706 1.068043 0.000000 9 C 3.586793 1.344576 2.244842 0.000000 10 H 3.066456 2.244842 2.899500 1.068043 0.000000 11 H 2.496263 4.281000 4.873822 3.402857 3.033697 12 H 4.302017 3.402171 3.033171 4.280307 4.873178 13 C 3.501744 3.543748 4.145959 3.237770 3.565693 14 H 4.138487 3.376965 4.204952 2.885857 3.323983 15 H 4.123314 4.647553 5.228879 4.306111 4.555033 16 C 4.004514 3.237839 3.565933 3.543577 4.145685 17 H 4.766924 2.886202 3.324524 3.377011 4.204913 18 H 4.749795 4.306185 4.555228 4.647409 5.228590 19 C 5.491772 2.289581 3.260917 2.289584 3.260921 20 H 5.756729 3.040214 3.947740 3.040213 3.947731 21 H 6.404629 2.953343 3.854714 2.953349 3.854733 22 O 5.151961 1.406816 2.069068 2.261454 3.322887 23 O 4.564878 2.261453 3.322886 1.406816 2.069069 11 12 13 14 15 11 H 0.000000 12 H 5.017859 0.000000 13 C 2.190413 3.540981 0.000000 14 H 2.489623 4.203835 1.112965 0.000000 15 H 2.510288 4.208107 1.110141 1.771208 0.000000 16 C 3.540981 2.190414 1.542617 2.183226 2.176858 17 H 4.204062 2.489515 2.183218 2.286877 2.886959 18 H 4.207881 2.510396 2.176863 2.887176 2.272960 19 C 4.626064 4.625301 3.505366 2.721096 4.388978 20 H 4.580825 4.580095 3.108563 2.272964 3.797843 21 H 5.553982 5.553221 4.580611 3.726797 5.430443 22 O 4.940258 3.563721 3.670484 3.290180 4.671161 23 O 3.564472 4.939524 3.142351 2.343462 4.064301 16 17 18 19 20 16 C 0.000000 17 H 1.112960 0.000000 18 H 1.110143 1.771208 0.000000 19 C 3.505265 2.721042 4.389030 0.000000 20 H 3.108417 2.272686 3.797888 1.096740 0.000000 21 H 4.580538 3.726791 5.430537 1.098388 1.862902 22 O 3.142462 2.343802 4.064502 1.457100 2.084182 23 O 3.670229 3.290014 4.671010 1.457102 2.084186 21 22 23 21 H 0.000000 22 O 2.083645 0.000000 23 O 2.083644 2.331620 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637803 0.9305610 0.8920026 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1537181628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000434 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543658783491E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114660 0.000012463 0.000358973 2 6 0.002229677 0.000018439 0.000973506 3 6 0.002228249 -0.000018316 0.000972668 4 6 0.001113983 -0.000012451 0.000358441 5 1 0.000072887 -0.000000922 0.000017560 6 1 0.000072782 0.000000928 0.000017489 7 6 -0.002094514 -0.000001188 -0.000958039 8 1 -0.000180129 -0.000000546 -0.000086050 9 6 -0.002094535 0.000001159 -0.000957971 10 1 -0.000180183 0.000000542 -0.000086077 11 1 0.000279677 0.000012512 0.000135359 12 1 0.000279914 -0.000012520 0.000135462 13 6 0.001464694 -0.000007052 0.000528436 14 1 0.000123865 0.000014974 -0.000049699 15 1 0.000036845 -0.000003713 0.000073060 16 6 0.001465401 0.000007228 0.000529030 17 1 0.000123929 -0.000014766 -0.000049641 18 1 0.000036940 0.000003566 0.000073163 19 6 -0.001072780 -0.000000258 0.000014658 20 1 0.000025036 0.000000051 -0.000039076 21 1 -0.000102450 -0.000000111 0.000120030 22 8 -0.002472389 0.000004355 -0.001041095 23 8 -0.002471561 -0.000004374 -0.001040185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472389 RMS 0.000815902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412425 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.44276 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094332 0.731579 -0.662147 2 6 0 1.503465 1.420250 0.326509 3 6 0 1.504342 -1.420184 0.325037 4 6 0 2.094820 -0.730121 -0.662882 5 1 0 2.590683 1.224508 -1.494419 6 1 0 2.591567 -1.221881 -1.495609 7 6 0 -0.959907 0.672831 -1.224887 8 1 0 -0.472886 1.450611 -1.771335 9 6 0 -0.959632 -0.671717 -1.225577 10 1 0 -0.472272 -1.448737 -1.772806 11 1 0 1.483026 -2.509087 0.333264 12 1 0 1.481414 2.509131 0.335835 13 6 0 0.826481 -0.772092 1.495000 14 1 0 -0.222140 -1.143621 1.531676 15 1 0 1.306865 -1.138107 2.426359 16 6 0 0.826175 0.770523 1.495897 17 1 0 -0.222579 1.141586 1.533318 18 1 0 1.306694 1.135650 2.427539 19 6 0 -2.428197 -0.000573 0.397936 20 1 0 -2.191844 -0.001080 1.468960 21 1 0 -3.495334 -0.000650 0.137977 22 8 0 -1.805009 1.165723 -0.214089 23 8 0 -1.804549 -1.165990 -0.215299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439816 2.840434 0.000000 4 C 1.461700 2.439814 1.341952 0.000000 5 H 1.087207 2.129821 3.388945 2.181263 0.000000 6 H 2.181262 3.388943 2.129820 1.087207 2.446389 7 C 3.106204 3.005606 3.585456 3.408149 3.603288 8 H 2.887544 2.882331 4.067636 3.546459 3.084357 9 C 3.407842 3.584989 3.005957 3.106399 4.033941 10 H 3.546096 4.067155 2.882492 2.887612 4.074976 11 H 3.444772 3.929397 1.089143 2.128690 4.301983 12 H 2.128692 1.089144 3.929396 3.444772 2.496110 13 C 2.919204 2.574887 1.499444 2.503377 4.004428 14 H 3.700713 3.317164 2.124431 3.217976 4.762064 15 H 3.695227 3.315601 2.129347 3.214146 4.754223 16 C 2.503377 1.499445 2.574883 2.919198 3.501654 17 H 3.218113 2.124446 3.317358 3.700935 4.133825 18 H 3.214002 2.129330 3.315398 3.694989 4.127745 19 C 4.702457 4.181126 4.181564 4.702686 5.501908 20 H 4.842490 4.120762 4.121190 4.842699 5.758145 21 H 5.693920 5.200240 5.200656 5.694148 6.419138 22 O 3.948937 3.361998 4.234309 4.359393 4.578734 23 O 4.359096 4.233811 3.362341 3.949100 5.164174 6 7 8 9 10 6 H 0.000000 7 C 4.034376 0.000000 8 H 4.075427 1.068053 0.000000 9 C 3.603694 1.344548 2.244782 0.000000 10 H 3.084706 2.244783 2.899348 1.068053 0.000000 11 H 2.496105 4.303529 4.892253 3.431107 3.063179 12 H 4.301985 3.430437 3.062665 4.302849 4.891622 13 C 3.501653 3.560445 4.159051 3.256043 3.580944 14 H 4.133706 3.382667 4.207469 2.892928 3.327951 15 H 4.127870 4.663620 5.243053 4.323329 4.571084 16 C 4.004421 3.256117 3.581185 3.560280 4.158786 17 H 4.762330 2.893281 3.328495 3.382723 4.207442 18 H 4.753939 4.323413 4.571285 4.663483 5.242773 19 C 5.502285 2.289738 3.261122 2.289741 3.261125 20 H 5.758475 3.037867 3.944836 3.037866 3.944829 21 H 6.419530 2.956242 3.858345 2.956247 3.858361 22 O 5.164574 1.406717 2.068992 2.261406 3.322828 23 O 4.579100 2.261405 3.322827 1.406718 2.068994 11 12 13 14 15 11 H 0.000000 12 H 5.018219 0.000000 13 C 2.190396 3.541048 0.000000 14 H 2.491642 4.204132 1.113097 0.000000 15 H 2.508320 4.207505 1.110030 1.771538 0.000000 16 C 3.541047 2.190397 1.542615 2.182703 2.177083 17 H 4.204359 2.491533 2.182695 2.285207 2.886818 18 H 4.207278 2.508427 2.177088 2.887036 2.273757 19 C 4.646988 4.646239 3.520188 2.731046 4.399907 20 H 4.591794 4.591073 3.115353 2.277952 3.801369 21 H 5.578034 5.577291 4.595076 3.736653 5.439818 22 O 4.961351 3.592734 3.687933 3.299430 4.686508 23 O 3.593464 4.960627 3.162689 2.357210 4.081671 16 17 18 19 20 16 C 0.000000 17 H 1.113092 0.000000 18 H 1.110033 1.771537 0.000000 19 C 3.520093 2.731002 4.399967 0.000000 20 H 3.115210 2.277680 3.801420 1.096794 0.000000 21 H 4.595008 3.736656 5.439922 1.098344 1.862956 22 O 3.162810 2.357561 4.081887 1.457116 2.084160 23 O 3.687681 3.299272 4.686360 1.457117 2.084164 21 22 23 21 H 0.000000 22 O 2.083645 0.000000 23 O 2.083644 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614672 0.9219745 0.8846663 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6074227743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548425681810E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104362 0.000008241 0.000352259 2 6 0.001913302 0.000011817 0.000794812 3 6 0.001912094 -0.000011696 0.000794113 4 6 0.001103815 -0.000008196 0.000351843 5 1 0.000078443 -0.000000715 0.000020835 6 1 0.000078362 0.000000722 0.000020782 7 6 -0.001831331 -0.000000633 -0.000780272 8 1 -0.000156779 -0.000000404 -0.000069691 9 6 -0.001831335 0.000000542 -0.000780196 10 1 -0.000156814 0.000000394 -0.000069703 11 1 0.000229228 0.000009656 0.000106203 12 1 0.000229424 -0.000009662 0.000106288 13 6 0.001329512 -0.000005458 0.000452115 14 1 0.000112740 0.000012017 -0.000033076 15 1 0.000046283 -0.000002987 0.000059386 16 6 0.001330209 0.000005635 0.000452654 17 1 0.000112805 -0.000011836 -0.000033005 18 1 0.000046389 0.000002864 0.000059473 19 6 -0.001019161 -0.000000218 -0.000010568 20 1 0.000014152 0.000000045 -0.000038686 21 1 -0.000093533 -0.000000093 0.000102915 22 8 -0.002276417 0.000004706 -0.000929616 23 8 -0.002275750 -0.000004740 -0.000928866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276417 RMS 0.000727555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003177528 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.70046 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101956 0.731589 -0.659791 2 6 0 1.515749 1.420308 0.331500 3 6 0 1.516618 -1.420240 0.330023 4 6 0 2.102440 -0.730131 -0.660527 5 1 0 2.597395 1.224476 -1.492651 6 1 0 2.598273 -1.221848 -1.493845 7 6 0 -0.971793 0.672819 -1.229765 8 1 0 -0.484785 1.450542 -1.776326 9 6 0 -0.971518 -0.671706 -1.230455 10 1 0 -0.484174 -1.448669 -1.777798 11 1 0 1.500134 -2.509191 0.341035 12 1 0 1.498536 2.509235 0.343613 13 6 0 0.835254 -0.772092 1.497862 14 1 0 -0.213928 -1.142836 1.529359 15 1 0 1.311200 -1.138454 2.431254 16 6 0 0.834953 0.770525 1.498763 17 1 0 -0.214361 1.140815 1.531007 18 1 0 1.311038 1.135987 2.432440 19 6 0 -2.435083 -0.000575 0.397774 20 1 0 -2.190909 -0.001077 1.467096 21 1 0 -3.504020 -0.000658 0.145530 22 8 0 -1.816322 1.165775 -0.218658 23 8 0 -1.815860 -1.166042 -0.219865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439820 2.840549 0.000000 4 C 1.461721 2.439818 1.341875 0.000000 5 H 1.087223 2.129750 3.388915 2.181261 0.000000 6 H 2.181260 3.388913 2.129749 1.087223 2.446324 7 C 3.126700 3.030537 3.606387 3.426836 3.621124 8 H 2.907709 2.906197 4.084570 3.562874 3.103451 9 C 3.426534 3.605929 3.030877 3.126891 4.049863 10 H 3.562518 4.084098 2.906353 2.907776 4.089386 11 H 3.444778 3.929541 1.089131 2.128603 4.301936 12 H 2.128605 1.089131 3.929541 3.444778 2.495990 13 C 2.919085 2.574897 1.499400 2.503231 4.004322 14 H 3.697183 3.316075 2.123711 3.214263 4.758177 15 H 3.698231 3.316334 2.129969 3.217437 4.757601 16 C 2.503232 1.499402 2.574893 2.919081 3.501548 17 H 3.214402 2.123726 3.316271 3.697408 4.129828 18 H 3.217294 2.129952 3.316130 3.697995 4.131451 19 C 4.715848 4.199092 4.199522 4.716075 5.513646 20 H 4.846559 4.129071 4.129493 4.846766 5.761071 21 H 5.710665 5.220327 5.220734 5.710889 6.435205 22 O 3.966865 3.386762 4.254059 4.375660 4.594279 23 O 4.375364 4.253566 3.387093 3.967023 5.177970 6 7 8 9 10 6 H 0.000000 7 C 4.050293 0.000000 8 H 4.089830 1.068064 0.000000 9 C 3.621525 1.344525 2.244732 0.000000 10 H 3.103797 2.244732 2.899211 1.068064 0.000000 11 H 2.495986 4.324699 4.909440 3.457600 3.090573 12 H 4.301937 3.456945 3.090071 4.324031 4.908822 13 C 3.501547 3.576749 4.171680 3.273868 3.595635 14 H 4.129707 3.388765 4.210288 2.900427 3.332244 15 H 4.131575 4.679298 5.256634 4.340134 4.586471 16 C 4.004317 3.273949 3.595878 3.576590 4.171423 17 H 4.758447 2.900790 3.332794 3.388833 4.210275 18 H 4.757319 4.340229 4.586681 4.679169 5.256362 19 C 5.514019 2.289881 3.261306 2.289884 3.261309 20 H 5.761399 3.035364 3.941807 3.035364 3.941802 21 H 6.435592 2.959253 3.862033 2.959258 3.862046 22 O 5.178368 1.406617 2.068916 2.261362 3.322778 23 O 4.594639 2.261361 3.322776 1.406617 2.068918 11 12 13 14 15 11 H 0.000000 12 H 5.018427 0.000000 13 C 2.190394 3.541094 0.000000 14 H 2.493400 4.204302 1.113205 0.000000 15 H 2.506717 4.207015 1.109940 1.771849 0.000000 16 C 3.541093 2.190395 1.542618 2.182209 2.177281 17 H 4.204529 2.493290 2.182201 2.283652 2.886667 18 H 4.206787 2.506824 2.177286 2.886886 2.274442 19 C 4.667152 4.666416 3.535610 2.742039 4.411853 20 H 4.602439 4.601727 3.122991 2.283845 3.806310 21 H 5.601118 5.600391 4.610121 3.747568 5.450272 22 O 4.981718 3.620680 3.705756 3.309519 4.702436 23 O 3.621391 4.981003 3.183423 2.372026 4.099719 16 17 18 19 20 16 C 0.000000 17 H 1.113199 0.000000 18 H 1.109943 1.771849 0.000000 19 C 3.535520 2.742005 4.411923 0.000000 20 H 3.122853 2.283581 3.806368 1.096846 0.000000 21 H 4.610060 3.747581 5.450386 1.098296 1.863008 22 O 3.183554 2.372390 4.099951 1.457129 2.084137 23 O 3.705506 3.309371 4.702292 1.457130 2.084140 21 22 23 21 H 0.000000 22 O 2.083632 0.000000 23 O 2.083631 2.331817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595214 0.9133692 0.8772041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0601591634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552649226364E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083312 0.000004872 0.000339165 2 6 0.001641529 0.000008056 0.000643469 3 6 0.001640525 -0.000007935 0.000642897 4 6 0.001082878 -0.000004801 0.000338844 5 1 0.000082283 -0.000000544 0.000023045 6 1 0.000082224 0.000000552 0.000023005 7 6 -0.001598259 -0.000000212 -0.000627288 8 1 -0.000135888 -0.000000281 -0.000055383 9 6 -0.001598246 0.000000074 -0.000627201 10 1 -0.000135912 0.000000267 -0.000055386 11 1 0.000187385 0.000006923 0.000082345 12 1 0.000187543 -0.000006926 0.000082416 13 6 0.001194289 -0.000004122 0.000377798 14 1 0.000101454 0.000009471 -0.000021382 15 1 0.000051015 -0.000002326 0.000047764 16 6 0.001194982 0.000004299 0.000378300 17 1 0.000101521 -0.000009312 -0.000021298 18 1 0.000051134 0.000002221 0.000047837 19 6 -0.000969498 -0.000000182 -0.000033474 20 1 0.000003011 0.000000039 -0.000037154 21 1 -0.000085867 -0.000000077 0.000085756 22 8 -0.002080976 0.000004213 -0.000817350 23 8 -0.002080440 -0.000004269 -0.000816724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080976 RMS 0.000647733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002981765 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.95817 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110342 0.731597 -0.657227 2 6 0 1.527664 1.420349 0.336030 3 6 0 1.528526 -1.420280 0.334549 4 6 0 2.110823 -0.730139 -0.657966 5 1 0 2.605229 1.224447 -1.490459 6 1 0 2.606103 -1.221819 -1.491655 7 6 0 -0.983495 0.672809 -1.234156 8 1 0 -0.496402 1.450481 -1.780738 9 6 0 -0.983220 -0.671698 -1.234846 10 1 0 -0.495793 -1.448610 -1.782209 11 1 0 1.515942 -2.509247 0.347794 12 1 0 1.514357 2.509293 0.350379 13 6 0 0.844104 -0.772094 1.500529 14 1 0 -0.205545 -1.142113 1.527609 15 1 0 1.316274 -1.138747 2.435639 16 6 0 0.843808 0.770528 1.501434 17 1 0 -0.205971 1.140106 1.529266 18 1 0 1.316123 1.136270 2.436831 19 6 0 -2.442482 -0.000576 0.397421 20 1 0 -2.190897 -0.001074 1.465073 21 1 0 -3.513071 -0.000665 0.152502 22 8 0 -1.827959 1.165826 -0.223163 23 8 0 -1.827493 -1.166093 -0.224366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341809 0.000000 3 C 2.439817 2.840630 0.000000 4 C 1.461736 2.439815 1.341809 0.000000 5 H 1.087239 2.129691 3.388883 2.181258 0.000000 6 H 2.181257 3.388881 2.129690 1.087239 2.446266 7 C 3.147718 3.054541 3.626584 3.446022 3.639909 8 H 2.928171 2.928900 4.100737 3.579573 3.123375 9 C 3.445723 3.626134 3.054872 3.147905 4.066654 10 H 3.579222 4.100273 2.929051 2.928237 4.104472 11 H 3.444771 3.929631 1.089119 2.128535 4.301882 12 H 2.128537 1.089119 3.929630 3.444771 2.495899 13 C 2.918965 2.574902 1.499363 2.503086 4.004216 14 H 3.694270 3.315130 2.123151 3.211234 4.754975 15 H 3.700615 3.316929 2.130468 3.220041 4.760287 16 C 2.503086 1.499364 2.574898 2.918962 3.501438 17 H 3.211376 2.123167 3.315329 3.694500 4.126584 18 H 3.219898 2.130450 3.316723 3.700378 4.134389 19 C 4.730388 4.217210 4.217632 4.730613 5.526678 20 H 4.851971 4.137981 4.138398 4.852178 5.765405 21 H 5.728407 5.240417 5.240816 5.728628 6.452427 22 O 3.985873 3.411405 4.273755 4.392919 4.611142 23 O 4.392624 4.273267 3.411725 3.986026 5.192948 6 7 8 9 10 6 H 0.000000 7 C 4.067080 0.000000 8 H 4.104911 1.068075 0.000000 9 C 3.640306 1.344508 2.244690 0.000000 10 H 3.123718 2.244690 2.899091 1.068075 0.000000 11 H 2.495896 4.344564 4.925405 3.482405 3.115918 12 H 4.301882 3.481765 3.115428 4.343907 4.924797 13 C 3.501437 3.592543 4.183719 3.291119 3.609621 14 H 4.126460 3.395070 4.213229 2.908130 3.336627 15 H 4.134514 4.694473 5.269509 4.356405 4.601071 16 C 4.004212 3.291206 3.609868 3.592391 4.183469 17 H 4.755251 2.908506 3.337185 3.395152 4.213230 18 H 4.760004 4.356511 4.601290 4.694352 5.269245 19 C 5.527048 2.290008 3.261468 2.290010 3.261471 20 H 5.765732 3.032784 3.938732 3.032784 3.938728 21 H 6.452811 2.962287 3.865686 2.962291 3.865698 22 O 5.193345 1.406518 2.068843 2.261323 3.322735 23 O 4.611497 2.261321 3.322734 1.406519 2.068845 11 12 13 14 15 11 H 0.000000 12 H 5.018540 0.000000 13 C 2.190402 3.541127 0.000000 14 H 2.494902 4.204367 1.113288 0.000000 15 H 2.505441 4.206630 1.109870 1.772136 0.000000 16 C 3.541126 2.190403 1.542623 2.181748 2.177452 17 H 4.204596 2.494790 2.181740 2.282220 2.886505 18 H 4.206399 2.505548 2.177457 2.886726 2.275017 19 C 4.686685 4.685961 3.551582 2.753964 4.424705 20 H 4.613014 4.612309 3.131607 2.290743 3.812683 21 H 5.623353 5.622640 4.625716 3.759462 5.461733 22 O 5.001382 3.647592 3.723784 3.320243 4.718738 23 O 3.648286 5.000676 3.204361 2.387615 4.118209 16 17 18 19 20 16 C 0.000000 17 H 1.113283 0.000000 18 H 1.109873 1.772135 0.000000 19 C 3.551500 2.753944 4.424786 0.000000 20 H 3.131474 2.290490 3.812750 1.096893 0.000000 21 H 4.625662 3.759487 5.461859 1.098247 1.863058 22 O 3.204502 2.387993 4.118458 1.457140 2.084112 23 O 3.723538 3.320107 4.718599 1.457141 2.084114 21 22 23 21 H 0.000000 22 O 2.083610 0.000000 23 O 2.083609 2.331920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579619 0.9047712 0.8696374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5136676794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556389874307E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052037 0.000002389 0.000321127 2 6 0.001410678 0.000005979 0.000516814 3 6 0.001409853 -0.000005855 0.000516352 4 6 0.001051708 -0.000002297 0.000320891 5 1 0.000084428 -0.000000409 0.000024340 6 1 0.000084388 0.000000418 0.000024314 7 6 -0.001391928 0.000000109 -0.000495738 8 1 -0.000117274 -0.000000183 -0.000042933 9 6 -0.001391899 -0.000000287 -0.000495642 10 1 -0.000117288 0.000000164 -0.000042929 11 1 0.000153332 0.000004626 0.000063202 12 1 0.000153457 -0.000004625 0.000063258 13 6 0.001061559 -0.000003082 0.000306454 14 1 0.000090353 0.000007354 -0.000013971 15 1 0.000051819 -0.000001753 0.000037894 16 6 0.001062250 0.000003258 0.000306933 17 1 0.000090421 -0.000007210 -0.000013874 18 1 0.000051950 0.000001661 0.000037955 19 6 -0.000923291 -0.000000150 -0.000053947 20 1 -0.000007890 0.000000034 -0.000034592 21 1 -0.000079483 -0.000000064 0.000069020 22 8 -0.001889807 0.000003340 -0.000707730 23 8 -0.001889372 -0.000003414 -0.000707198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889807 RMS 0.000575802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002810703 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.21589 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119484 0.731603 -0.654487 2 6 0 1.539254 1.420380 0.340108 3 6 0 1.540109 -1.420310 0.338623 4 6 0 2.119962 -0.730143 -0.655228 5 1 0 2.614200 1.224422 -1.487859 6 1 0 2.615070 -1.221793 -1.489058 7 6 0 -0.994992 0.672802 -1.238034 8 1 0 -0.507696 1.450428 -1.784520 9 6 0 -0.994717 -0.671692 -1.238722 10 1 0 -0.507088 -1.448559 -1.785992 11 1 0 1.530595 -2.509275 0.353617 12 1 0 1.529021 2.509323 0.356207 13 6 0 0.852940 -0.772096 1.502930 14 1 0 -0.197099 -1.141453 1.526209 15 1 0 1.321859 -1.138987 2.439520 16 6 0 0.852651 0.770532 1.503839 17 1 0 -0.197517 1.139459 1.527877 18 1 0 1.321722 1.136500 2.440718 19 6 0 -2.450445 -0.000577 0.396854 20 1 0 -2.192029 -0.001072 1.462916 21 1 0 -3.522507 -0.000671 0.158696 22 8 0 -1.839859 1.165875 -0.227536 23 8 0 -1.839391 -1.166142 -0.228735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439810 2.840691 0.000000 4 C 1.461746 2.439809 1.341753 0.000000 5 H 1.087255 2.129641 3.388852 2.181254 0.000000 6 H 2.181254 3.388850 2.129641 1.087255 2.446215 7 C 3.169218 3.077630 3.646054 3.465669 3.659640 8 H 2.948857 2.950416 4.116113 3.596495 3.144093 9 C 3.465373 3.645611 3.077953 3.169402 4.084311 10 H 3.596149 4.115656 2.950560 2.948922 4.120212 11 H 3.444757 3.929688 1.089109 2.128481 4.301828 12 H 2.128482 1.089110 3.929688 3.444757 2.495829 13 C 2.918851 2.574904 1.499330 2.502948 4.004115 14 H 3.691928 3.314324 2.122738 3.208834 4.752407 15 H 3.702458 3.317401 2.130855 3.222047 4.762368 16 C 2.502949 1.499332 2.574902 2.918848 3.501332 17 H 3.208980 2.122754 3.314527 3.692163 4.124031 18 H 3.221903 2.130838 3.317193 3.702218 4.136658 19 C 4.746120 4.235568 4.235983 4.746342 5.541064 20 H 4.858945 4.147733 4.148147 4.859150 5.771373 21 H 5.747134 5.260582 5.260973 5.747352 6.470793 22 O 4.005905 3.435898 4.293376 4.411121 4.629307 23 O 4.410826 4.292892 3.436207 4.006054 5.209094 6 7 8 9 10 6 H 0.000000 7 C 4.084734 0.000000 8 H 4.120647 1.068086 0.000000 9 C 3.660033 1.344494 2.244655 0.000000 10 H 3.144434 2.244656 2.898987 1.068086 0.000000 11 H 2.495826 4.363205 4.940193 3.505632 3.139299 12 H 4.301828 3.505004 3.138820 4.362557 4.939593 13 C 3.501331 3.607695 4.195029 3.307653 3.622745 14 H 4.123904 3.401352 4.216070 2.915770 3.340821 15 H 4.136784 4.709011 5.281559 4.371997 4.614741 16 C 4.004112 3.307748 3.622997 3.607550 4.194787 17 H 4.752689 2.916162 3.341391 3.401451 4.216088 18 H 4.762082 4.372115 4.614971 4.708898 5.281302 19 C 5.541433 2.290118 3.261608 2.290120 3.261610 20 H 5.771699 3.030203 3.935692 3.030204 3.935689 21 H 6.471174 2.965257 3.869220 2.965261 3.869230 22 O 5.209490 1.406423 2.068775 2.261286 3.322698 23 O 4.629658 2.261285 3.322697 1.406424 2.068777 11 12 13 14 15 11 H 0.000000 12 H 5.018598 0.000000 13 C 2.190417 3.541153 0.000000 14 H 2.496165 4.204350 1.113350 0.000000 15 H 2.504447 4.206337 1.109818 1.772393 0.000000 16 C 3.541152 2.190417 1.542629 2.181321 2.177595 17 H 4.204583 2.496051 2.181313 2.280912 2.886332 18 H 4.206102 2.504555 2.177600 2.886557 2.275487 19 C 4.705753 4.705040 3.568052 2.766696 4.438326 20 H 4.623803 4.623105 3.141324 2.298743 3.820473 21 H 5.644903 5.644202 4.641831 3.772243 5.474103 22 O 5.020401 3.673549 3.741846 3.331373 4.735191 23 O 3.674227 5.019701 3.225304 2.403656 4.136886 16 17 18 19 20 16 C 0.000000 17 H 1.113345 0.000000 18 H 1.109821 1.772392 0.000000 19 C 3.567978 2.766691 4.438419 0.000000 20 H 3.141197 2.298501 3.820551 1.096935 0.000000 21 H 4.641785 3.772282 5.474243 1.098197 1.863105 22 O 3.225455 2.404051 4.137153 1.457151 2.084086 23 O 3.741605 3.331251 4.735058 1.457152 2.084089 21 22 23 21 H 0.000000 22 O 2.083581 0.000000 23 O 2.083580 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568108 0.8962063 0.8619877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9698109107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559701991723E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011901 0.000000745 0.000299636 2 6 0.001216327 0.000004765 0.000411873 3 6 0.001215668 -0.000004639 0.000411506 4 6 0.001011666 -0.000000638 0.000299475 5 1 0.000085007 -0.000000313 0.000024897 6 1 0.000084984 0.000000322 0.000024882 7 6 -0.001209288 0.000000363 -0.000382672 8 1 -0.000100737 -0.000000113 -0.000032136 9 6 -0.001209251 -0.000000570 -0.000382573 10 1 -0.000100744 0.000000091 -0.000032128 11 1 0.000126084 0.000002889 0.000048116 12 1 0.000126180 -0.000002884 0.000048160 13 6 0.000933601 -0.000002334 0.000238986 14 1 0.000079686 0.000005654 -0.000010095 15 1 0.000049532 -0.000001265 0.000029528 16 6 0.000934296 0.000002505 0.000239450 17 1 0.000079754 -0.000005521 -0.000009984 18 1 0.000049675 0.000001181 0.000029581 19 6 -0.000879933 -0.000000122 -0.000071818 20 1 -0.000018110 0.000000028 -0.000031195 21 1 -0.000074293 -0.000000052 0.000053143 22 8 -0.001706181 0.000002410 -0.000603548 23 8 -0.001705823 -0.000002504 -0.000603085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706181 RMS 0.000511205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002628129 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.47360 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129361 0.731606 -0.651604 2 6 0 1.550572 1.420405 0.343750 3 6 0 1.551421 -1.420334 0.342262 4 6 0 2.129838 -0.730146 -0.652345 5 1 0 2.624305 1.224400 -1.484877 6 1 0 2.625173 -1.221769 -1.486077 7 6 0 -1.006258 0.672796 -1.241363 8 1 0 -0.518618 1.450382 -1.787623 9 6 0 -1.005982 -0.671688 -1.242050 10 1 0 -0.518011 -1.448516 -1.789093 11 1 0 1.544269 -2.509290 0.358594 12 1 0 1.542704 2.509339 0.361189 13 6 0 0.861670 -0.772099 1.504993 14 1 0 -0.188696 -1.140853 1.524919 15 1 0 1.327706 -1.139181 2.442904 16 6 0 0.861388 0.770537 1.505907 17 1 0 -0.189105 1.138874 1.526600 18 1 0 1.327587 1.136683 2.444106 19 6 0 -2.459017 -0.000578 0.396051 20 1 0 -2.194510 -0.001069 1.460654 21 1 0 -3.532352 -0.000677 0.163925 22 8 0 -1.851965 1.165918 -0.231715 23 8 0 -1.851494 -1.166186 -0.232912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439802 2.840740 0.000000 4 C 1.461752 2.439800 1.341704 0.000000 5 H 1.087271 2.129600 3.388824 2.181250 0.000000 6 H 2.181250 3.388823 2.129599 1.087271 2.446169 7 C 3.191141 3.099819 3.664803 3.485726 3.680292 8 H 2.969676 2.970723 4.130676 3.613569 3.165547 9 C 3.485432 3.664366 3.100133 3.191322 4.102815 10 H 3.613225 4.130225 2.970862 2.969740 4.136566 11 H 3.444741 3.929728 1.089101 2.128437 4.301778 12 H 2.128438 1.089101 3.929728 3.444741 2.495774 13 C 2.918746 2.574907 1.499303 2.502822 4.004024 14 H 3.690087 3.313647 2.122451 3.206986 4.750396 15 H 3.703845 3.317770 2.131148 3.223553 4.763941 16 C 2.502824 1.499304 2.574904 2.918744 3.501236 17 H 3.207136 2.122468 3.313855 3.690330 4.122084 18 H 3.223406 2.131130 3.317557 3.703602 4.138366 19 C 4.763076 4.254260 4.254670 4.763297 5.556853 20 H 4.867681 4.158570 4.158980 4.867886 5.779178 21 H 5.766830 5.280902 5.281286 5.767046 6.490284 22 O 4.026896 3.460228 4.312910 4.430208 4.648744 23 O 4.429913 4.312429 3.460528 4.027042 5.226384 6 7 8 9 10 6 H 0.000000 7 C 4.103237 0.000000 8 H 4.136998 1.068097 0.000000 9 C 3.680683 1.344484 2.244628 0.000000 10 H 3.165887 2.244629 2.898899 1.068098 0.000000 11 H 2.495771 4.380721 4.953862 3.527410 3.160823 12 H 4.301778 3.526793 3.160353 4.380081 4.953269 13 C 3.501235 3.622064 4.205465 3.323320 3.634841 14 H 4.121954 3.407351 4.218563 2.923044 3.344515 15 H 4.138493 4.722760 5.292646 4.386745 4.627327 16 C 4.004022 3.323424 3.635099 3.621926 4.205230 17 H 4.750686 2.923454 3.345099 3.407469 4.218600 18 H 4.763650 4.386878 4.627570 4.722657 5.292396 19 C 5.557221 2.290211 3.261727 2.290213 3.261730 20 H 5.779505 3.027695 3.932763 3.027696 3.932761 21 H 6.490662 2.968089 3.872558 2.968092 3.872566 22 O 5.226781 1.406335 2.068715 2.261252 3.322668 23 O 4.649093 2.261251 3.322667 1.406336 2.068716 11 12 13 14 15 11 H 0.000000 12 H 5.018629 0.000000 13 C 2.190434 3.541176 0.000000 14 H 2.497219 4.204273 1.113394 0.000000 15 H 2.503686 4.206121 1.109781 1.772619 0.000000 16 C 3.541174 2.190434 1.542636 2.180928 2.177713 17 H 4.204511 2.497102 2.180920 2.279727 2.886149 18 H 4.205880 2.503797 2.177718 2.886380 2.275864 19 C 4.724546 4.723841 3.584963 2.780094 4.452560 20 H 4.635102 4.634409 3.152252 2.307926 3.829637 21 H 5.665961 5.665270 4.658432 3.785807 5.487267 22 O 5.038851 3.698661 3.759772 3.342666 4.751566 23 O 3.699326 5.038157 3.246056 2.419815 4.155482 16 17 18 19 20 16 C 0.000000 17 H 1.113389 0.000000 18 H 1.109784 1.772618 0.000000 19 C 3.584897 2.780107 4.452669 0.000000 20 H 3.152132 2.307698 3.829729 1.096970 0.000000 21 H 4.658394 3.785863 5.487423 1.098149 1.863150 22 O 3.246220 2.420229 4.155770 1.457160 2.084061 23 O 3.759537 3.342562 4.751440 1.457162 2.084064 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560926 0.8877001 0.8542772 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4305622836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562634587192E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964869 -0.000000172 0.000276122 2 6 0.001053597 0.000003900 0.000325553 3 6 0.001053086 -0.000003770 0.000325272 4 6 0.000964722 0.000000286 0.000276027 5 1 0.000084236 -0.000000258 0.000024902 6 1 0.000084228 0.000000268 0.000024898 7 6 -0.001047638 0.000000557 -0.000285527 8 1 -0.000086070 -0.000000073 -0.000022785 9 6 -0.001047599 -0.000000786 -0.000285428 10 1 -0.000086073 0.000000049 -0.000022775 11 1 0.000104564 0.000001699 0.000036404 12 1 0.000104633 -0.000001691 0.000036435 13 6 0.000812332 -0.000001842 0.000176164 14 1 0.000069626 0.000004338 -0.000008962 15 1 0.000045003 -0.000000859 0.000022447 16 6 0.000813033 0.000002009 0.000176624 17 1 0.000069693 -0.000004211 -0.000008838 18 1 0.000045157 0.000000781 0.000022494 19 6 -0.000838753 -0.000000099 -0.000086897 20 1 -0.000027297 0.000000024 -0.000027232 21 1 -0.000070100 -0.000000041 0.000038505 22 8 -0.001532776 0.000001617 -0.000506908 23 8 -0.001532475 -0.000001725 -0.000506497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532776 RMS 0.000453445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002398391 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.73131 # 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 2.139949 0.731609 -0.648610 2 6 0 1.561674 1.420427 0.346973 3 6 0 1.562519 -1.420354 0.345482 4 6 0 2.140425 -0.730147 -0.649352 5 1 0 2.635530 1.224380 -1.481537 6 1 0 2.636399 -1.221749 -1.482737 7 6 0 -1.017257 0.672791 -1.244104 8 1 0 -0.529113 1.450343 -1.789985 9 6 0 -1.016981 -0.671686 -1.244790 10 1 0 -0.528507 -1.448481 -1.791454 11 1 0 1.557150 -2.509298 0.362822 12 1 0 1.555593 2.509348 0.365421 13 6 0 0.870200 -0.772101 1.506647 14 1 0 -0.180445 -1.140308 1.523483 15 1 0 1.333559 -1.139334 2.445795 16 6 0 0.869925 0.770541 1.507566 17 1 0 -0.180842 1.138345 1.525182 18 1 0 1.333460 1.136825 2.447001 19 6 0 -2.468241 -0.000579 0.394994 20 1 0 -2.198526 -0.001067 1.458319 21 1 0 -3.542632 -0.000682 0.168024 22 8 0 -1.864223 1.165954 -0.235645 23 8 0 -1.863751 -1.166224 -0.236838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439793 2.840782 0.000000 4 C 1.461756 2.439792 1.341662 0.000000 5 H 1.087287 2.129566 3.388801 2.181247 0.000000 6 H 2.181247 3.388800 2.129565 1.087287 2.446130 7 C 3.213413 3.121117 3.682837 3.506126 3.701821 8 H 2.990520 2.989795 4.144400 3.630704 3.187658 9 C 3.505834 3.682405 3.121424 3.213592 4.122129 10 H 3.630364 4.143954 2.989929 2.990584 4.153476 11 H 3.444724 3.929759 1.089094 2.128399 4.301734 12 H 2.128400 1.089095 3.929759 3.444724 2.495729 13 C 2.918653 2.574910 1.499280 2.502711 4.003944 14 H 3.688670 3.313083 2.122271 3.205601 4.748854 15 H 3.704866 3.318052 2.131363 3.224655 4.765104 16 C 2.502712 1.499281 2.574907 2.918652 3.501152 17 H 3.205756 2.122288 3.313297 3.688921 4.120644 18 H 3.224505 2.131345 3.317833 3.704616 4.139621 19 C 4.781279 4.273380 4.273785 4.781499 5.574081 20 H 4.878353 4.170712 4.171120 4.878558 5.789005 21 H 5.787475 5.301463 5.301842 5.787690 6.510877 22 O 4.048777 3.484389 4.332351 4.450119 4.669415 23 O 4.449824 4.331873 3.484681 4.048920 5.244787 6 7 8 9 10 6 H 0.000000 7 C 4.122551 0.000000 8 H 4.153907 1.068109 0.000000 9 C 3.702211 1.344477 2.244607 0.000000 10 H 3.187999 2.244607 2.898824 1.068110 0.000000 11 H 2.495726 4.397212 4.966470 3.547870 3.180597 12 H 4.301734 3.547263 3.180136 4.396578 4.965883 13 C 3.501151 3.635497 4.214869 3.337955 3.645729 14 H 4.120509 3.412788 4.220440 2.929631 3.347376 15 H 4.139752 4.735556 5.302623 4.400472 4.638657 16 C 4.003943 3.338069 3.645995 3.635368 4.214641 17 H 4.749154 2.930064 3.347979 3.412929 4.220499 18 H 4.764804 4.400620 4.638914 4.735463 5.302379 19 C 5.574449 2.290290 3.261829 2.290291 3.261831 20 H 5.789333 3.025322 3.930014 3.025323 3.930012 21 H 6.511255 2.970722 3.875638 2.970725 3.875645 22 O 5.245185 1.406254 2.068663 2.261220 3.322642 23 O 4.669763 2.261219 3.322641 1.406256 2.068665 11 12 13 14 15 11 H 0.000000 12 H 5.018647 0.000000 13 C 2.190453 3.541196 0.000000 14 H 2.498099 4.204156 1.113424 0.000000 15 H 2.503112 4.205965 1.109757 1.772813 0.000000 16 C 3.541194 2.190453 1.542643 2.180568 2.177809 17 H 4.204401 2.497979 2.180559 2.278654 2.885959 18 H 4.205716 2.503225 2.177815 2.886197 2.276160 19 C 4.743256 4.742558 3.602251 2.794008 4.467240 20 H 4.647197 4.646506 3.164477 2.318355 3.840102 21 H 5.686728 5.686046 4.675477 3.800042 5.501091 22 O 5.056821 3.723054 3.777395 3.353877 4.767629 23 O 3.723708 5.056130 3.266429 2.435759 4.173731 16 17 18 19 20 16 C 0.000000 17 H 1.113419 0.000000 18 H 1.109760 1.772812 0.000000 19 C 3.602194 2.794042 4.467366 0.000000 20 H 3.164364 2.318142 3.840211 1.096999 0.000000 21 H 4.675449 3.800118 5.501267 1.098103 1.863191 22 O 3.266605 2.436195 4.174041 1.457170 2.084037 23 O 3.777167 3.353794 4.767513 1.457171 2.084040 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083517 2.332179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558346 0.8792784 0.8465286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8980281069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565232074701E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913211 -0.000000503 0.000251889 2 6 0.000917486 0.000003089 0.000254827 3 6 0.000917119 -0.000002957 0.000254631 4 6 0.000913139 0.000000621 0.000251846 5 1 0.000082383 -0.000000243 0.000024538 6 1 0.000082389 0.000000253 0.000024544 7 6 -0.000904633 0.000000711 -0.000202100 8 1 -0.000073080 -0.000000069 -0.000014683 9 6 -0.000904598 -0.000000954 -0.000202014 10 1 -0.000073081 0.000000044 -0.000014670 11 1 0.000087685 0.000000961 0.000027406 12 1 0.000087729 -0.000000951 0.000027424 13 6 0.000699243 -0.000001567 0.000118582 14 1 0.000060299 0.000003357 -0.000009795 15 1 0.000039022 -0.000000530 0.000016447 16 6 0.000699951 0.000001728 0.000119044 17 1 0.000060365 -0.000003235 -0.000009658 18 1 0.000039189 0.000000455 0.000016491 19 6 -0.000799061 -0.000000081 -0.000099017 20 1 -0.000035194 0.000000021 -0.000023019 21 1 -0.000066625 -0.000000034 0.000025406 22 8 -0.001371589 0.000001025 -0.000419242 23 8 -0.001371349 -0.000001142 -0.000418879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371589 RMS 0.000402076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112013 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.98901 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151215 0.731610 -0.645539 2 6 0 1.572610 1.420446 0.349791 3 6 0 1.573451 -1.420372 0.348299 4 6 0 2.151690 -0.730147 -0.646281 5 1 0 2.647855 1.224364 -1.477866 6 1 0 2.648726 -1.221731 -1.479065 7 6 0 -1.027948 0.672787 -1.246213 8 1 0 -0.539114 1.450310 -1.791542 9 6 0 -1.027672 -0.671685 -1.246898 10 1 0 -0.538508 -1.448452 -1.793009 11 1 0 1.569415 -2.509303 0.366391 12 1 0 1.567863 2.509356 0.368992 13 6 0 0.878436 -0.772104 1.507817 14 1 0 -0.172448 -1.139814 1.521653 15 1 0 1.339164 -1.139456 2.448194 16 6 0 0.878170 0.770546 1.508742 17 1 0 -0.172832 1.137868 1.523374 18 1 0 1.339091 1.136934 2.449404 19 6 0 -2.478149 -0.000580 0.393672 20 1 0 -2.204224 -0.001065 1.455942 21 1 0 -3.553367 -0.000686 0.170857 22 8 0 -1.876585 1.165984 -0.239276 23 8 0 -1.876110 -1.166254 -0.240466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439785 2.840819 0.000000 4 C 1.461758 2.439784 1.341626 0.000000 5 H 1.087303 2.129538 3.388783 2.181244 0.000000 6 H 2.181244 3.388781 2.129538 1.087303 2.446095 7 C 3.235946 3.141517 3.700143 3.526789 3.724168 8 H 3.011266 3.007587 4.157243 3.647800 3.210329 9 C 3.526498 3.699715 3.141819 3.236124 4.142202 10 H 3.647461 4.156800 3.007717 3.011331 4.170871 11 H 3.444708 3.929786 1.089089 2.128367 4.301696 12 H 2.128368 1.089089 3.929786 3.444708 2.495690 13 C 2.918572 2.574913 1.499260 2.502614 4.003877 14 H 3.687595 3.312615 2.122178 3.204588 4.747690 15 H 3.705603 3.318266 2.131517 3.225447 4.765949 16 C 2.502615 1.499261 2.574911 2.918571 3.501081 17 H 3.204750 2.122196 3.312838 3.687857 4.119611 18 H 3.225291 2.131498 3.318039 3.705345 4.140527 19 C 4.800737 4.293005 4.293406 4.800956 5.592768 20 H 4.891102 4.184345 4.184751 4.891308 5.800998 21 H 5.809046 5.322338 5.322712 5.809261 6.532549 22 O 4.071474 3.508376 4.351693 4.470790 4.691276 23 O 4.470494 4.351217 3.508660 4.071615 5.264264 6 7 8 9 10 6 H 0.000000 7 C 4.142626 0.000000 8 H 4.171303 1.068122 0.000000 9 C 3.724560 1.344471 2.244591 0.000000 10 H 3.210673 2.244592 2.898763 1.068123 0.000000 11 H 2.495688 4.412764 4.978063 3.567128 3.198711 12 H 4.301695 3.566526 3.198255 4.412133 4.977478 13 C 3.501079 3.647834 4.223073 3.351386 3.655220 14 H 4.119471 3.417380 4.221427 2.935205 3.349066 15 H 4.140662 4.747219 5.311326 4.412984 4.648541 16 C 4.003876 3.351511 3.655496 3.647714 4.222853 17 H 4.748003 2.935666 3.349694 3.417549 4.221512 18 H 4.765639 4.413151 4.648816 4.747138 5.311090 19 C 5.593138 2.290356 3.261916 2.290357 3.261919 20 H 5.801328 3.023135 3.927497 3.023136 3.927496 21 H 6.532928 2.973112 3.878417 2.973114 3.878424 22 O 5.264664 1.406183 2.068622 2.261190 3.322621 23 O 4.691625 2.261189 3.322620 1.406184 2.068624 11 12 13 14 15 11 H 0.000000 12 H 5.018660 0.000000 13 C 2.190472 3.541216 0.000000 14 H 2.498844 4.204016 1.113445 0.000000 15 H 2.502679 4.205854 1.109742 1.772978 0.000000 16 C 3.541214 2.190472 1.542650 2.180238 2.177887 17 H 4.204271 2.498719 2.180229 2.277682 2.885763 18 H 4.205596 2.502797 2.177893 2.886010 2.276390 19 C 4.762059 4.761366 3.619839 2.808283 4.482185 20 H 4.660336 4.659648 3.178048 2.330060 3.851766 21 H 5.707389 5.706713 4.692912 3.814823 5.515426 22 O 5.074395 3.746847 3.794557 3.364767 4.783157 23 O 3.747492 5.073707 3.286240 2.451169 4.191372 16 17 18 19 20 16 C 0.000000 17 H 1.113439 0.000000 18 H 1.109745 1.772977 0.000000 19 C 3.619792 2.808340 4.482332 0.000000 20 H 3.177944 2.329865 3.851895 1.097020 0.000000 21 H 4.692894 3.814921 5.515624 1.098062 1.863231 22 O 3.286429 2.451632 4.191709 1.457180 2.084014 23 O 3.794336 3.364709 4.783053 1.457182 2.084016 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560665 0.8709687 0.8387661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3744867109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567534936851E-01 A.U. after 9 cycles NFock= 8 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859223 -0.000000385 0.000228070 2 6 0.000803232 0.000002186 0.000196894 3 6 0.000802974 -0.000002054 0.000196761 4 6 0.000859247 0.000000507 0.000228092 5 1 0.000079737 -0.000000272 0.000023979 6 1 0.000079755 0.000000281 0.000023995 7 6 -0.000778292 0.000000818 -0.000130569 8 1 -0.000061610 -0.000000101 -0.000007662 9 6 -0.000778255 -0.000001071 -0.000130474 10 1 -0.000061607 0.000000075 -0.000007649 11 1 0.000074422 0.000000558 0.000020519 12 1 0.000074450 -0.000000546 0.000020529 13 6 0.000595364 -0.000001474 0.000066624 14 1 0.000051799 0.000002655 -0.000011890 15 1 0.000032271 -0.000000261 0.000011329 16 6 0.000596076 0.000001623 0.000067091 17 1 0.000051862 -0.000002533 -0.000011738 18 1 0.000032454 0.000000187 0.000011372 19 6 -0.000760271 -0.000000060 -0.000108118 20 1 -0.000041651 0.000000015 -0.000018891 21 1 -0.000063551 -0.000000023 0.000014058 22 8 -0.001223925 0.000000612 -0.000341330 23 8 -0.001223703 -0.000000736 -0.000340991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223925 RMS 0.000356676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812849 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 8.24671 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163124 0.731611 -0.642419 2 6 0 1.583417 1.420464 0.352217 3 6 0 1.584256 -1.420388 0.350723 4 6 0 2.163600 -0.730146 -0.643161 5 1 0 2.661255 1.224349 -1.473885 6 1 0 2.662130 -1.221715 -1.475080 7 6 0 -1.038279 0.672783 -1.247642 8 1 0 -0.548545 1.450282 -1.792225 9 6 0 -1.038002 -0.671684 -1.248326 10 1 0 -0.547938 -1.448429 -1.793690 11 1 0 1.581213 -2.509308 0.369376 12 1 0 1.579663 2.509362 0.371978 13 6 0 0.886286 -0.772106 1.508435 14 1 0 -0.164808 -1.139362 1.519200 15 1 0 1.344288 -1.139552 2.450097 16 6 0 0.886030 0.770550 1.509367 17 1 0 -0.165177 1.137436 1.520947 18 1 0 1.344246 1.137016 2.451311 19 6 0 -2.488754 -0.000581 0.392080 20 1 0 -2.211702 -0.001063 1.453554 21 1 0 -3.564566 -0.000690 0.172330 22 8 0 -1.889003 1.166006 -0.242570 23 8 0 -1.888526 -1.166278 -0.243756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439778 2.840852 0.000000 4 C 1.461758 2.439777 1.341595 0.000000 5 H 1.087318 2.129517 3.388769 2.181242 0.000000 6 H 2.181242 3.388767 2.129517 1.087319 2.446064 7 C 3.258640 3.160992 3.716695 3.547624 3.747261 8 H 3.031779 3.024034 4.169149 3.664743 3.233450 9 C 3.547332 3.716270 3.161289 3.258818 4.162970 10 H 3.664404 4.168709 3.024160 3.031845 4.188668 11 H 3.444693 3.929810 1.089084 2.128338 4.301662 12 H 2.128339 1.089085 3.929810 3.444692 2.495658 13 C 2.918502 2.574916 1.499243 2.502530 4.003821 14 H 3.686788 3.312227 2.122154 3.203864 4.746822 15 H 3.706130 3.318428 2.131626 3.226009 4.766557 16 C 2.502532 1.499244 2.574914 2.918502 3.501021 17 H 3.204034 2.122173 3.312461 3.687062 4.118895 18 H 3.225846 2.131606 3.318191 3.705859 4.141172 19 C 4.821437 4.313182 4.313580 4.821658 5.612920 20 H 4.906018 4.199597 4.200002 4.906225 5.815260 21 H 5.831510 5.343573 5.343943 5.831725 6.555272 22 O 4.094913 3.532170 4.370922 4.492155 4.714275 23 O 4.491857 4.370447 3.532448 4.095053 5.284773 6 7 8 9 10 6 H 0.000000 7 C 4.163398 0.000000 8 H 4.189103 1.068136 0.000000 9 C 3.747657 1.344467 2.244579 0.000000 10 H 3.233798 2.244580 2.898711 1.068137 0.000000 11 H 2.495656 4.427436 4.988661 3.585262 3.215214 12 H 4.301662 3.584665 3.214762 4.426807 4.988077 13 C 3.501019 3.658909 4.229906 3.363436 3.663119 14 H 4.118747 3.420854 4.221261 2.939455 3.349261 15 H 4.141314 4.757569 5.318585 4.424086 4.656785 16 C 4.003820 3.363574 3.663407 3.658799 4.229695 17 H 4.747151 2.939949 3.349918 3.421055 4.221376 18 H 4.766233 4.424273 4.657079 4.757501 5.318356 19 C 5.613293 2.290412 3.261994 2.290413 3.261996 20 H 5.815594 3.021168 3.925249 3.021169 3.925248 21 H 6.555655 2.975233 3.880873 2.975235 3.880879 22 O 5.285178 1.406120 2.068592 2.261163 3.322604 23 O 4.714627 2.261162 3.322603 1.406121 2.068594 11 12 13 14 15 11 H 0.000000 12 H 5.018671 0.000000 13 C 2.190491 3.541235 0.000000 14 H 2.499487 4.203866 1.113459 0.000000 15 H 2.502352 4.205776 1.109734 1.773115 0.000000 16 C 3.541233 2.190490 1.542657 2.179936 2.177949 17 H 4.204133 2.499356 2.179927 2.276798 2.885563 18 H 4.205506 2.502475 2.177955 2.885822 2.276568 19 C 4.781093 4.780402 3.637636 2.822756 4.497210 20 H 4.674713 4.674024 3.192969 2.343035 3.864495 21 H 5.728091 5.727418 4.710662 3.830012 5.530106 22 O 5.091641 3.770136 3.811106 3.375116 4.797939 23 O 3.770775 5.090953 3.305318 2.465754 4.208164 16 17 18 19 20 16 C 0.000000 17 H 1.113452 0.000000 18 H 1.109737 1.773114 0.000000 19 C 3.637601 2.822841 4.497382 0.000000 20 H 3.192875 2.342859 3.864649 1.097035 0.000000 21 H 4.710656 3.830136 5.530331 1.098026 1.863270 22 O 3.305522 2.466249 4.208531 1.457192 2.083992 23 O 3.810893 3.375086 4.797850 1.457193 2.083994 21 22 23 21 H 0.000000 22 O 2.083466 0.000000 23 O 2.083466 2.332285 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568187 0.8628003 0.8310164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8624142828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569580195300E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804872 0.000000051 0.000205548 2 6 0.000706690 0.000001118 0.000149357 3 6 0.000706542 -0.000000985 0.000149289 4 6 0.000804964 0.000000063 0.000205618 5 1 0.000076537 -0.000000339 0.000023365 6 1 0.000076572 0.000000350 0.000023392 7 6 -0.000666979 0.000000900 -0.000069416 8 1 -0.000051523 -0.000000178 -0.000001580 9 6 -0.000666925 -0.000001157 -0.000069305 10 1 -0.000051519 0.000000148 -0.000001564 11 1 0.000063915 0.000000379 0.000015239 12 1 0.000063918 -0.000000365 0.000015236 13 6 0.000501286 -0.000001537 0.000020476 14 1 0.000044203 0.000002178 -0.000014663 15 1 0.000025297 -0.000000033 0.000006911 16 6 0.000502020 0.000001671 0.000020956 17 1 0.000044260 -0.000002054 -0.000014496 18 1 0.000025493 -0.000000040 0.000006958 19 6 -0.000721900 -0.000000040 -0.000114239 20 1 -0.000046629 0.000000011 -0.000015161 21 1 -0.000060564 -0.000000016 0.000004562 22 8 -0.001090371 0.000000285 -0.000273403 23 8 -0.001090160 -0.000000410 -0.000273082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090371 RMS 0.000316833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614715 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.50440 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175635 0.731612 -0.639275 2 6 0 1.594114 1.420479 0.354255 3 6 0 1.594951 -1.420401 0.352760 4 6 0 2.176113 -0.730145 -0.640016 5 1 0 2.675698 1.224336 -1.469609 6 1 0 2.676582 -1.221700 -1.470799 7 6 0 -1.048192 0.672779 -1.248345 8 1 0 -0.557323 1.450258 -1.791964 9 6 0 -1.047914 -0.671685 -1.249027 10 1 0 -0.556716 -1.448410 -1.793426 11 1 0 1.592654 -2.509312 0.371839 12 1 0 1.591104 2.509369 0.374440 13 6 0 0.893661 -0.772108 1.508439 14 1 0 -0.157618 -1.138947 1.515926 15 1 0 1.348720 -1.139629 2.451494 16 6 0 0.893418 0.770555 1.509379 17 1 0 -0.157971 1.137043 1.517706 18 1 0 1.348715 1.137076 2.452711 19 6 0 -2.500048 -0.000582 0.390225 20 1 0 -2.221000 -0.001061 1.451186 21 1 0 -3.576219 -0.000693 0.172397 22 8 0 -1.901433 1.166022 -0.245494 23 8 0 -1.900953 -1.166296 -0.246676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 2.840881 0.000000 4 C 1.461758 2.439771 1.341569 0.000000 5 H 1.087334 2.129501 3.388758 2.181240 0.000000 6 H 2.181240 3.388756 2.129501 1.087334 2.446037 7 C 3.281385 3.179491 3.732445 3.568530 3.771012 8 H 3.051918 3.039050 4.180049 3.681415 3.256898 9 C 3.568236 3.732020 3.179785 3.281564 4.184357 10 H 3.681073 4.179608 3.039173 3.051985 4.206772 11 H 3.444679 3.929831 1.089081 2.128312 4.301633 12 H 2.128312 1.089081 3.929832 3.444678 2.495630 13 C 2.918443 2.574920 1.499228 2.502459 4.003775 14 H 3.686184 3.311904 2.122185 3.203359 4.746179 15 H 3.706506 3.318551 2.131701 3.226405 4.766996 16 C 2.502461 1.499230 2.574918 2.918443 3.500973 17 H 3.203538 2.122205 3.312152 3.686475 4.118416 18 H 3.226233 2.131680 3.318301 3.706220 4.141630 19 C 4.843345 4.333921 4.334318 4.843567 5.634515 20 H 4.923133 4.216531 4.216936 4.923342 5.831835 21 H 5.854819 5.365180 5.365548 5.855036 6.579009 22 O 4.119012 3.555741 4.390011 4.514142 4.738353 23 O 4.513841 4.389535 3.556015 4.119152 5.306263 6 7 8 9 10 6 H 0.000000 7 C 4.184791 0.000000 8 H 4.207214 1.068152 0.000000 9 C 3.771415 1.344464 2.244571 0.000000 10 H 3.257253 2.244572 2.898668 1.068152 0.000000 11 H 2.495629 4.441258 4.998264 3.602316 3.230121 12 H 4.301633 3.601719 3.229669 4.440626 4.997678 13 C 3.500971 3.668563 4.235201 3.373932 3.669236 14 H 4.118260 3.422962 4.219702 2.942096 3.347665 15 H 4.141779 4.766426 5.324232 4.433586 4.663194 16 C 4.003775 3.374085 3.669539 3.668464 4.234999 17 H 4.746527 2.942630 3.348358 3.423201 4.219853 18 H 4.766654 4.433797 4.663511 4.766373 5.324011 19 C 5.634895 2.290461 3.262064 2.290462 3.262067 20 H 5.832175 3.019438 3.923286 3.019440 3.923286 21 H 6.579398 2.977078 3.883002 2.977079 3.883007 22 O 5.306676 1.406065 2.068572 2.261137 3.322592 23 O 4.738710 2.261136 3.322591 1.406067 2.068574 11 12 13 14 15 11 H 0.000000 12 H 5.018682 0.000000 13 C 2.190509 3.541252 0.000000 14 H 2.500057 4.203716 1.113470 0.000000 15 H 2.502099 4.205721 1.109731 1.773229 0.000000 16 C 3.541250 2.190508 1.542663 2.179660 2.177999 17 H 4.203998 2.499919 2.179649 2.275990 2.885361 18 H 4.205435 2.502229 2.178006 2.885635 2.276705 19 C 4.800446 4.799752 3.655533 2.837263 4.512125 20 H 4.690445 4.689752 3.209191 2.357228 3.878125 21 H 5.748930 5.748257 4.728628 3.845456 5.544952 22 O 5.108604 3.792982 3.826902 3.384727 4.811784 23 O 3.793619 5.107911 3.323505 2.479261 4.223886 16 17 18 19 20 16 C 0.000000 17 H 1.113463 0.000000 18 H 1.109734 1.773228 0.000000 19 C 3.655512 2.837381 4.512327 0.000000 20 H 3.209108 2.357073 3.878308 1.097045 0.000000 21 H 4.728636 3.845611 5.545208 1.097995 1.863309 22 O 3.323727 2.479793 4.224289 1.457204 2.083970 23 O 3.826699 3.384730 4.811711 1.457205 2.083972 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581206 0.8548052 0.8233095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3644561000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000418 0.000000 0.000090 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) = -0.571401650631E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751746 0.000000747 0.000185011 2 6 0.000624341 -0.000000146 0.000110168 3 6 0.000624304 0.000000275 0.000110174 4 6 0.000751909 -0.000000638 0.000185122 5 1 0.000073016 -0.000000452 0.000022824 6 1 0.000073059 0.000000463 0.000022861 7 6 -0.000569329 0.000000949 -0.000017431 8 1 -0.000042718 -0.000000299 0.000003680 9 6 -0.000569276 -0.000001204 -0.000017329 10 1 -0.000042713 0.000000271 0.000003696 11 1 0.000055436 0.000000342 0.000011150 12 1 0.000055422 -0.000000329 0.000011137 13 6 0.000417238 -0.000001745 -0.000019854 14 1 0.000037570 0.000001884 -0.000017645 15 1 0.000018504 0.000000173 0.000003025 16 6 0.000417985 0.000001860 -0.000019354 17 1 0.000037619 -0.000001757 -0.000017464 18 1 0.000018718 -0.000000246 0.000003077 19 6 -0.000683629 -0.000000029 -0.000117548 20 1 -0.000050188 0.000000011 -0.000012068 21 1 -0.000057400 -0.000000012 -0.000003095 22 8 -0.000970904 -0.000000050 -0.000215227 23 8 -0.000970709 -0.000000069 -0.000214910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970904 RMS 0.000282118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001691227 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.76208 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188703 0.731613 -0.636127 2 6 0 1.604699 1.420493 0.355906 3 6 0 1.605537 -1.420413 0.354411 4 6 0 2.189185 -0.730144 -0.636866 5 1 0 2.691147 1.224325 -1.465051 6 1 0 2.692042 -1.221686 -1.466233 7 6 0 -1.057627 0.672775 -1.248281 8 1 0 -0.565370 1.450236 -1.790703 9 6 0 -1.057348 -0.671685 -1.248961 10 1 0 -0.564761 -1.448394 -1.792161 11 1 0 1.603807 -2.509316 0.373821 12 1 0 1.602251 2.509375 0.376418 13 6 0 0.900483 -0.772110 1.507776 14 1 0 -0.150963 -1.138564 1.511675 15 1 0 1.352290 -1.139691 2.452369 16 6 0 0.900253 0.770559 1.508725 17 1 0 -0.151296 1.136684 1.513494 18 1 0 1.352329 1.137120 2.453590 19 6 0 -2.511997 -0.000582 0.388122 20 1 0 -2.232090 -0.001059 1.448863 21 1 0 -3.588297 -0.000695 0.171060 22 8 0 -1.913829 1.166033 -0.248028 23 8 0 -1.913347 -1.166308 -0.249206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.439768 2.840907 0.000000 4 C 1.461757 2.439767 1.341547 0.000000 5 H 1.087350 2.129492 3.388751 2.181240 0.000000 6 H 2.181239 3.388749 2.129491 1.087350 2.446012 7 C 3.304067 3.196949 3.747333 3.589402 3.795327 8 H 3.071544 3.052542 4.189865 3.697698 3.280547 9 C 3.589104 3.746906 3.197241 3.304249 4.206277 10 H 3.697352 4.189422 3.052662 3.071613 4.225087 11 H 3.444665 3.929850 1.089077 2.128287 4.301608 12 H 2.128288 1.089077 3.929851 3.444665 2.495607 13 C 2.918392 2.574924 1.499216 2.502399 4.003739 14 H 3.685736 3.311635 2.122260 3.203018 4.745706 15 H 3.706774 3.318647 2.131752 3.226685 4.767315 16 C 2.502401 1.499217 2.574922 2.918393 3.500935 17 H 3.203210 2.122282 3.311900 3.686048 4.118118 18 H 3.226501 2.131729 3.318379 3.706470 4.141954 19 C 4.866393 4.355190 4.355587 4.866618 5.657504 20 H 4.942410 4.235129 4.235537 4.942622 5.850703 21 H 5.878908 5.387129 5.387497 5.879128 6.603708 22 O 4.143684 3.579040 4.408920 4.536674 4.763439 23 O 4.536367 4.408441 3.579311 4.143825 5.328674 6 7 8 9 10 6 H 0.000000 7 C 4.206722 0.000000 8 H 4.225539 1.068168 0.000000 9 C 3.795739 1.344461 2.244566 0.000000 10 H 3.280913 2.244567 2.898630 1.068169 0.000000 11 H 2.495605 4.454228 5.006849 3.618294 3.243412 12 H 4.301607 3.617693 3.242956 4.453591 5.006257 13 C 3.500933 3.676647 4.238809 3.382719 3.673402 14 H 4.117952 3.423499 4.216552 2.942894 3.344033 15 H 4.142113 4.773630 5.328114 4.441309 4.667592 16 C 4.003739 3.382889 3.673722 3.676561 4.238616 17 H 4.746078 2.943476 3.344770 3.423783 4.216745 18 H 4.766950 4.441549 4.667936 4.773595 5.327900 19 C 5.657893 2.290505 3.262132 2.290507 3.262134 20 H 5.851051 3.017947 3.921607 3.017949 3.921608 21 H 6.604106 2.978654 3.884817 2.978656 3.884822 22 O 5.329097 1.406019 2.068564 2.261114 3.322583 23 O 4.763804 2.261113 3.322582 1.406021 2.068566 11 12 13 14 15 11 H 0.000000 12 H 5.018692 0.000000 13 C 2.190526 3.541270 0.000000 14 H 2.500578 4.203573 1.113481 0.000000 15 H 2.501898 4.205680 1.109731 1.773323 0.000000 16 C 3.541267 2.190526 1.542669 2.179406 2.178040 17 H 4.203874 2.500431 2.179395 2.275248 2.885159 18 H 4.205375 2.502037 2.178047 2.885451 2.276812 19 C 4.820144 4.819446 3.673404 2.851641 4.526742 20 H 4.707566 4.706867 3.226609 2.372542 3.892466 21 H 5.769942 5.769265 4.746686 3.860992 5.559773 22 O 5.125295 3.815406 3.841822 3.393438 4.824525 23 O 3.816046 5.124596 3.340661 2.491480 4.238349 16 17 18 19 20 16 C 0.000000 17 H 1.113474 0.000000 18 H 1.109734 1.773322 0.000000 19 C 3.673398 2.851796 4.526979 0.000000 20 H 3.226538 2.372412 3.892684 1.097051 0.000000 21 H 4.746710 3.861183 5.560068 1.097970 1.863351 22 O 3.340904 2.492056 4.238793 1.457217 2.083947 23 O 3.841629 3.393480 4.824472 1.457219 2.083949 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599969 0.8470164 0.8156775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8833280912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000395 0.000000 0.000057 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573029936912E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700889 0.000001641 0.000166862 2 6 0.000553515 -0.000001618 0.000077779 3 6 0.000553584 0.000001741 0.000077854 4 6 0.000701121 -0.000001541 0.000167017 5 1 0.000069312 -0.000000608 0.000022432 6 1 0.000069365 0.000000620 0.000022482 7 6 -0.000484248 0.000000974 0.000026300 8 1 -0.000035127 -0.000000469 0.000008193 9 6 -0.000484195 -0.000001223 0.000026399 10 1 -0.000035121 0.000000442 0.000008210 11 1 0.000048464 0.000000397 0.000007950 12 1 0.000048432 -0.000000382 0.000007926 13 6 0.000343108 -0.000002087 -0.000054504 14 1 0.000031924 0.000001724 -0.000020516 15 1 0.000012158 0.000000376 -0.000000459 16 6 0.000343873 0.000002178 -0.000053983 17 1 0.000031961 -0.000001593 -0.000020320 18 1 0.000012389 -0.000000448 -0.000000396 19 6 -0.000645392 -0.000000015 -0.000118392 20 1 -0.000052457 0.000000009 -0.000009770 21 1 -0.000053891 -0.000000008 -0.000009009 22 8 -0.000864926 -0.000000488 -0.000166182 23 8 -0.000864738 0.000000379 -0.000165872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864926 RMS 0.000252073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002214190 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.01976 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202277 0.731614 -0.632987 2 6 0 1.615154 1.420506 0.357171 3 6 0 1.615994 -1.420424 0.355678 4 6 0 2.202765 -0.730143 -0.633722 5 1 0 2.707550 1.224315 -1.460216 6 1 0 2.708461 -1.221674 -1.461388 7 6 0 -1.066531 0.672771 -1.247425 8 1 0 -0.572618 1.450215 -1.788400 9 6 0 -1.066251 -0.671686 -1.248103 10 1 0 -0.572007 -1.448379 -1.789855 11 1 0 1.614702 -2.509319 0.375350 12 1 0 1.613136 2.509381 0.377940 13 6 0 0.906680 -0.772111 1.506408 14 1 0 -0.144911 -1.138208 1.506339 15 1 0 1.354864 -1.139744 2.452709 16 6 0 0.906466 0.770563 1.507368 17 1 0 -0.145224 1.136355 1.508206 18 1 0 1.354956 1.137150 2.453933 19 6 0 -2.524540 -0.000582 0.385797 20 1 0 -2.244884 -0.001057 1.446608 21 1 0 -3.600747 -0.000697 0.168374 22 8 0 -1.926146 1.166039 -0.250163 23 8 0 -1.925661 -1.166316 -0.251337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 2.840930 0.000000 4 C 1.461757 2.439763 1.341528 0.000000 5 H 1.087365 2.129487 3.388747 2.181240 0.000000 6 H 2.181239 3.388745 2.129487 1.087365 2.445989 7 C 3.326575 3.213296 3.761296 3.610138 3.820100 8 H 3.090535 3.064426 4.198531 3.713487 3.304275 9 C 3.609833 3.760865 3.213590 3.326762 4.228638 10 H 3.713134 4.198083 3.064546 3.090609 4.243518 11 H 3.444653 3.929868 1.089074 2.128265 4.301586 12 H 2.128266 1.089075 3.929868 3.444653 2.495587 13 C 2.918351 2.574927 1.499205 2.502349 4.003711 14 H 3.685409 3.311410 2.122370 3.202805 4.745366 15 H 3.706967 3.318721 2.131785 3.226881 4.767548 16 C 2.502351 1.499206 2.574926 2.918351 3.500907 17 H 3.203011 2.122393 3.311695 3.685745 4.117958 18 H 3.226684 2.131761 3.318433 3.706639 4.142182 19 C 4.890484 4.376914 4.377315 4.890714 5.681804 20 H 4.963745 4.255304 4.255716 4.963962 5.871777 21 H 5.903689 5.409352 5.409723 5.903914 6.629296 22 O 4.168832 3.602001 4.427594 4.559663 4.789442 23 O 4.559349 4.427109 3.602271 4.168976 5.351929 6 7 8 9 10 6 H 0.000000 7 C 4.229098 0.000000 8 H 4.243984 1.068187 0.000000 9 C 3.820527 1.344458 2.244562 0.000000 10 H 3.304657 2.244563 2.898594 1.068187 0.000000 11 H 2.495585 4.466331 5.014389 3.633181 3.255058 12 H 4.301585 3.632570 3.254594 4.465682 5.013786 13 C 3.500905 3.683048 4.240615 3.389672 3.675487 14 H 4.117779 3.422316 4.211671 2.941677 3.338190 15 H 4.142354 4.779054 5.330110 4.447121 4.669843 16 C 4.003712 3.389862 3.675827 3.682976 4.240432 17 H 4.745767 2.942315 3.338980 3.422652 4.211912 18 H 4.767155 4.447392 4.670219 4.779038 5.329905 19 C 5.682205 2.290548 3.262200 2.290550 3.262202 20 H 5.872136 3.016683 3.920197 3.016686 3.920198 21 H 6.629707 2.979983 3.886345 2.979984 3.886349 22 O 5.352366 1.405981 2.068567 2.261092 3.322578 23 O 4.789820 2.261092 3.322577 1.405983 2.068569 11 12 13 14 15 11 H 0.000000 12 H 5.018701 0.000000 13 C 2.190543 3.541286 0.000000 14 H 2.501064 4.203441 1.113495 0.000000 15 H 2.501734 4.205649 1.109733 1.773399 0.000000 16 C 3.541284 2.190543 1.542674 2.179174 2.178073 17 H 4.203765 2.500906 2.179162 2.274563 2.884956 18 H 4.205320 2.501884 2.178080 2.885271 2.276895 19 C 4.840165 4.839457 3.691111 2.865735 4.540879 20 H 4.726032 4.725322 3.245067 2.388842 3.907305 21 H 5.791108 5.790422 4.764695 3.876452 5.574378 22 O 5.141705 3.837395 3.855758 3.401125 4.836029 23 O 3.838042 5.140994 3.356668 2.502256 4.251401 16 17 18 19 20 16 C 0.000000 17 H 1.113488 0.000000 18 H 1.109737 1.773398 0.000000 19 C 3.691123 2.865933 4.541157 0.000000 20 H 3.245011 2.388739 3.907566 1.097054 0.000000 21 H 4.764736 3.876684 5.574717 1.097950 1.863397 22 O 3.356934 2.502884 4.251894 1.457233 2.083925 23 O 3.855578 3.401211 4.835999 1.457234 2.083926 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083444 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624647 0.8394665 0.8081540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4216272187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000370 0.000000 0.000024 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574492446166E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652868 0.000002702 0.000151285 2 6 0.000492196 -0.000003298 0.000050999 3 6 0.000492361 0.000003414 0.000051146 4 6 0.000653176 -0.000002617 0.000151482 5 1 0.000065525 -0.000000805 0.000022235 6 1 0.000065587 0.000000819 0.000022299 7 6 -0.000410784 0.000000985 0.000062495 8 1 -0.000028685 -0.000000687 0.000012013 9 6 -0.000410728 -0.000001220 0.000062591 10 1 -0.000028679 0.000000660 0.000012031 11 1 0.000042620 0.000000509 0.000005420 12 1 0.000042573 -0.000000496 0.000005384 13 6 0.000278561 -0.000002555 -0.000083703 14 1 0.000027257 0.000001667 -0.000023062 15 1 0.000006418 0.000000590 -0.000003632 16 6 0.000279342 0.000002614 -0.000083157 17 1 0.000027276 -0.000001530 -0.000022851 18 1 0.000006670 -0.000000660 -0.000003553 19 6 -0.000607255 -0.000000003 -0.000117181 20 1 -0.000053609 0.000000008 -0.000008308 21 1 -0.000049976 -0.000000005 -0.000013358 22 8 -0.000771449 -0.000001082 -0.000125441 23 8 -0.000771265 0.000000988 -0.000125134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771449 RMS 0.000226211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003049688 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.27743 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216296 0.731615 -0.629862 2 6 0 1.625451 1.420517 0.358053 3 6 0 1.626297 -1.420432 0.356563 4 6 0 2.216791 -0.730142 -0.630592 5 1 0 2.724840 1.224305 -1.455110 6 1 0 2.725772 -1.221663 -1.456269 7 6 0 -1.074863 0.672767 -1.245773 8 1 0 -0.579025 1.450194 -1.785049 9 6 0 -1.074581 -0.671687 -1.246449 10 1 0 -0.578413 -1.448366 -1.786499 11 1 0 1.625343 -2.509322 0.376448 12 1 0 1.623761 2.509386 0.379028 13 6 0 0.912203 -0.772112 1.504317 14 1 0 -0.139513 -1.137876 1.499860 15 1 0 1.356355 -1.139789 2.452503 16 6 0 0.912006 0.770566 1.505289 17 1 0 -0.139801 1.136054 1.501784 18 1 0 1.356510 1.137169 2.453731 19 6 0 -2.537595 -0.000582 0.383282 20 1 0 -2.259236 -0.001055 1.444436 21 1 0 -3.613496 -0.000698 0.164432 22 8 0 -1.938337 1.166042 -0.251899 23 8 0 -1.937849 -1.166320 -0.253067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341513 0.000000 3 C 2.439762 2.840950 0.000000 4 C 1.461757 2.439761 1.341514 0.000000 5 H 1.087381 2.129487 3.388745 2.181240 0.000000 6 H 2.181240 3.388743 2.129487 1.087381 2.445968 7 C 3.348811 3.228480 3.774285 3.630645 3.845225 8 H 3.108799 3.074652 4.206001 3.728703 3.327974 9 C 3.630332 3.773847 3.228779 3.349004 4.251344 10 H 3.728340 4.205545 3.074775 3.108879 4.261979 11 H 3.444642 3.929883 1.089072 2.128244 4.301567 12 H 2.128245 1.089072 3.929883 3.444642 2.495570 13 C 2.918316 2.574931 1.499195 2.502308 4.003691 14 H 3.685179 3.311223 2.122511 3.202693 4.745131 15 H 3.707104 3.318780 2.131805 3.227016 4.767718 16 C 2.502310 1.499196 2.574929 2.918317 3.500887 17 H 3.202917 2.122535 3.311534 3.685544 4.117909 18 H 3.226802 2.131779 3.318467 3.706748 4.142338 19 C 4.915490 4.398990 4.399396 4.915728 5.707298 20 H 4.986973 4.276902 4.277320 4.987196 5.894904 21 H 5.929052 5.431751 5.432126 5.929283 6.655679 22 O 4.194349 3.624554 4.445975 4.583013 4.816257 23 O 4.582690 4.445481 3.624826 4.194497 5.375934 6 7 8 9 10 6 H 0.000000 7 C 4.251823 0.000000 8 H 4.262464 1.068207 0.000000 9 C 3.845671 1.344454 2.244559 0.000000 10 H 3.328375 2.244560 2.898560 1.068207 0.000000 11 H 2.495569 4.477544 5.020864 3.646956 3.265043 12 H 4.301566 3.646330 3.264565 4.476880 5.020246 13 C 3.500884 3.687696 4.240558 3.394718 3.675421 14 H 4.117715 3.419329 4.204986 2.938350 3.330044 15 H 4.142524 4.782617 5.330155 4.450935 4.669870 16 C 4.003692 3.394931 3.675784 3.687640 4.240386 17 H 4.745568 2.939055 3.330896 3.419726 4.205283 18 H 4.767291 4.451244 4.670282 4.782625 5.329959 19 C 5.707715 2.290590 3.262270 2.290592 3.262272 20 H 5.895276 3.015626 3.919031 3.015629 3.919033 21 H 6.656106 2.981089 3.887619 2.981091 3.887622 22 O 5.376389 1.405950 2.068579 2.261073 3.322577 23 O 4.816650 2.261073 3.322576 1.405952 2.068582 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.190560 3.541302 0.000000 14 H 2.501526 4.203323 1.113513 0.000000 15 H 2.501596 4.205625 1.109737 1.773459 0.000000 16 C 3.541299 2.190559 1.542679 2.178962 2.178100 17 H 4.203675 2.501354 2.178949 2.273931 2.884755 18 H 4.205268 2.501758 2.178108 2.885097 2.276958 19 C 4.860439 4.859716 3.708515 2.879406 4.554373 20 H 4.745731 4.745005 3.264375 2.405964 3.922425 21 H 5.812365 5.811664 4.782502 3.891671 5.588580 22 O 5.157803 3.858910 3.868632 3.407707 4.846199 23 O 3.859570 5.157075 3.371438 2.511489 4.262933 16 17 18 19 20 16 C 0.000000 17 H 1.113505 0.000000 18 H 1.109741 1.773458 0.000000 19 C 3.708546 2.879653 4.554700 0.000000 20 H 3.264335 2.405890 3.922735 1.097056 0.000000 21 H 4.782564 3.891950 5.588971 1.097934 1.863446 22 O 3.371731 2.512177 4.263483 1.457249 2.083901 23 O 3.868465 3.407844 4.846196 1.457250 2.083903 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655298 0.8321836 0.8007712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9815803716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575813205145E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607870 0.000003911 0.000138261 2 6 0.000438878 -0.000005171 0.000028941 3 6 0.000439136 0.000005275 0.000029163 4 6 0.000608247 -0.000003839 0.000138505 5 1 0.000061708 -0.000001040 0.000022241 6 1 0.000061778 0.000001057 0.000022321 7 6 -0.000348041 0.000000979 0.000091712 8 1 -0.000023328 -0.000000944 0.000015173 9 6 -0.000347982 -0.000001195 0.000091808 10 1 -0.000023321 0.000000919 0.000015191 11 1 0.000037651 0.000000662 0.000003410 12 1 0.000037585 -0.000000647 0.000003360 13 6 0.000223101 -0.000003123 -0.000107722 14 1 0.000023523 0.000001680 -0.000025156 15 1 0.000001371 0.000000817 -0.000006541 16 6 0.000223899 0.000003142 -0.000107149 17 1 0.000023520 -0.000001535 -0.000024932 18 1 0.000001645 -0.000000884 -0.000006441 19 6 -0.000569398 0.000000008 -0.000114354 20 1 -0.000053829 0.000000008 -0.000007623 21 1 -0.000045692 -0.000000003 -0.000016358 22 8 -0.000689252 -0.000001836 -0.000092055 23 8 -0.000689068 0.000001763 -0.000091754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689252 RMS 0.000204015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004200492 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.53510 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230693 0.731616 -0.626752 2 6 0 1.635559 1.420527 0.358562 3 6 0 1.636413 -1.420440 0.357078 4 6 0 2.231199 -0.730141 -0.627475 5 1 0 2.742935 1.224297 -1.449737 6 1 0 2.743894 -1.221652 -1.450878 7 6 0 -1.082604 0.672763 -1.243345 8 1 0 -0.584585 1.450173 -1.780674 9 6 0 -1.082321 -0.671688 -1.244019 10 1 0 -0.583969 -1.448352 -1.782119 11 1 0 1.635718 -2.509325 0.377137 12 1 0 1.634114 2.509391 0.379704 13 6 0 0.917024 -0.772114 1.501504 14 1 0 -0.134792 -1.137569 1.492232 15 1 0 1.356727 -1.139827 2.451754 16 6 0 0.916846 0.770570 1.502491 17 1 0 -0.135053 1.135780 1.494222 18 1 0 1.356954 1.137177 2.452985 19 6 0 -2.551061 -0.000582 0.380613 20 1 0 -2.274956 -0.001052 1.442358 21 1 0 -3.626459 -0.000698 0.159364 22 8 0 -1.950361 1.166042 -0.253245 23 8 0 -1.949869 -1.166321 -0.254408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439761 2.840967 0.000000 4 C 1.461757 2.439760 1.341502 0.000000 5 H 1.087396 2.129491 3.388746 2.181241 0.000000 6 H 2.181241 3.388744 2.129491 1.087396 2.445949 7 C 3.370696 3.242479 3.786279 3.650852 3.870599 8 H 3.126284 3.083221 4.212272 3.743297 3.351556 9 C 3.650527 3.785829 3.242785 3.370898 4.274302 10 H 3.742921 4.211803 3.083349 3.126372 4.280400 11 H 3.444632 3.929895 1.089070 2.128225 4.301550 12 H 2.128225 1.089070 3.929896 3.444631 2.495556 13 C 2.918288 2.574933 1.499187 2.502274 4.003677 14 H 3.685032 3.311072 2.122677 3.202665 4.744986 15 H 3.707197 3.318826 2.131815 3.227103 4.767838 16 C 2.502276 1.499188 2.574932 2.918289 3.500874 17 H 3.202910 2.122704 3.311412 3.685432 4.117954 18 H 3.226868 2.131787 3.318483 3.706807 4.142435 19 C 4.941262 4.421292 4.421707 4.941508 5.733838 20 H 5.011876 4.299724 4.300152 5.012107 5.919875 21 H 5.954872 5.454209 5.454593 5.955112 6.682739 22 O 4.220124 3.646627 4.464003 4.606625 4.843760 23 O 4.606289 4.463497 3.646904 4.220279 5.400580 6 7 8 9 10 6 H 0.000000 7 C 4.274805 0.000000 8 H 4.280909 1.068229 0.000000 9 C 3.871068 1.344451 2.244557 0.000000 10 H 3.351982 2.244558 2.898526 1.068229 0.000000 11 H 2.495555 4.487863 5.026283 3.659616 3.273387 12 H 4.301548 3.658968 3.272888 4.487176 5.025644 13 C 3.500871 3.690580 4.238642 3.397847 3.673209 14 H 4.117741 3.414532 4.196503 2.932904 3.319596 15 H 4.142639 4.784305 5.328249 4.452734 4.667673 16 C 4.003678 3.398085 3.673599 3.690541 4.238481 17 H 4.745464 2.933686 3.320522 3.414999 4.196865 18 H 4.767371 4.453087 4.668127 4.784338 5.328063 19 C 5.734275 2.290633 3.262342 2.290635 3.262345 20 H 5.920264 3.014752 3.918079 3.014756 3.918082 21 H 6.683188 2.982003 3.888673 2.982004 3.888676 22 O 5.401058 1.405925 2.068602 2.261056 3.322579 23 O 4.844172 2.261056 3.322579 1.405927 2.068604 11 12 13 14 15 11 H 0.000000 12 H 5.018716 0.000000 13 C 2.190576 3.541317 0.000000 14 H 2.501970 4.203220 1.113534 0.000000 15 H 2.501478 4.205606 1.109741 1.773504 0.000000 16 C 3.541314 2.190576 1.542684 2.178770 2.178121 17 H 4.203605 2.501781 2.178756 2.273349 2.884555 18 H 4.205215 2.501656 2.178129 2.884930 2.277004 19 C 4.880873 4.880128 3.725489 2.892541 4.567090 20 H 4.766497 4.765751 3.284322 2.423729 3.937615 21 H 5.833622 5.832900 4.799965 3.906502 5.602215 22 O 5.173554 3.879905 3.880397 3.413151 4.854984 23 O 3.880585 5.172802 3.384922 2.519143 4.272890 16 17 18 19 20 16 C 0.000000 17 H 1.113525 0.000000 18 H 1.109745 1.773503 0.000000 19 C 3.725542 2.892842 4.567472 0.000000 20 H 3.284299 2.423688 3.937983 1.097058 0.000000 21 H 4.800049 3.906833 5.602666 1.097922 1.863501 22 O 3.385244 2.519900 4.273505 1.457267 2.083876 23 O 3.880244 3.413345 4.855013 1.457268 2.083877 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083468 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691839 0.8251889 0.7935569 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5647708713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000317 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577012773103E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565793 0.000005230 0.000127623 2 6 0.000392403 -0.000007193 0.000010939 3 6 0.000392752 0.000007286 0.000011249 4 6 0.000566242 -0.000005178 0.000127905 5 1 0.000057889 -0.000001305 0.000022423 6 1 0.000057966 0.000001325 0.000022522 7 6 -0.000295127 0.000000968 0.000114424 8 1 -0.000018977 -0.000001226 0.000017685 9 6 -0.000295069 -0.000001159 0.000114512 10 1 -0.000018970 0.000001204 0.000017704 11 1 0.000033379 0.000000839 0.000001815 12 1 0.000033299 -0.000000826 0.000001752 13 6 0.000176142 -0.000003768 -0.000126842 14 1 0.000020642 0.000001736 -0.000026729 15 1 -0.000002943 0.000001056 -0.000009199 16 6 0.000176952 0.000003739 -0.000126239 17 1 0.000020611 -0.000001584 -0.000026491 18 1 -0.000002646 -0.000001120 -0.000009072 19 6 -0.000532044 0.000000017 -0.000110322 20 1 -0.000053287 0.000000008 -0.000007578 21 1 -0.000041152 -0.000000001 -0.000018235 22 8 -0.000617022 -0.000002715 -0.000065073 23 8 -0.000616833 0.000002665 -0.000064771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617022 RMS 0.000184955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005697295 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.79278 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245402 0.731617 -0.623653 2 6 0 1.645450 1.420535 0.358718 3 6 0 1.646316 -1.420446 0.357240 4 6 0 2.245920 -0.730140 -0.624368 5 1 0 2.761739 1.224289 -1.444099 6 1 0 2.762731 -1.221642 -1.445219 7 6 0 -1.089762 0.672758 -1.240189 8 1 0 -0.589327 1.450152 -1.775341 9 6 0 -1.089477 -0.671688 -1.240861 10 1 0 -0.588709 -1.448337 -1.776781 11 1 0 1.645812 -2.509327 0.377443 12 1 0 1.644177 2.509395 0.379991 13 6 0 0.921140 -0.772115 1.497997 14 1 0 -0.130743 -1.137284 1.483494 15 1 0 1.355990 -1.139859 2.450471 16 6 0 0.920984 0.770573 1.498999 17 1 0 -0.130975 1.135531 1.485562 18 1 0 1.356300 1.137176 2.451706 19 6 0 -2.564832 -0.000581 0.377827 20 1 0 -2.291830 -0.001050 1.440376 21 1 0 -3.639545 -0.000698 0.153318 22 8 0 -1.962179 1.166039 -0.254222 23 8 0 -1.961683 -1.166319 -0.255379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439761 2.840982 0.000000 4 C 1.461758 2.439760 1.341493 0.000000 5 H 1.087411 2.129499 3.388749 2.181244 0.000000 6 H 2.181243 3.388747 2.129499 1.087411 2.445932 7 C 3.392182 3.255312 3.797290 3.670713 3.896129 8 H 3.142987 3.090196 4.217385 3.757265 3.374964 9 C 3.670372 3.796824 3.255630 3.392397 4.297430 10 H 3.756872 4.216900 3.090334 3.143085 4.298733 11 H 3.444622 3.929906 1.089068 2.128206 4.301535 12 H 2.128207 1.089068 3.929908 3.444622 2.495545 13 C 2.918266 2.574936 1.499179 2.502246 4.003669 14 H 3.684959 3.310954 2.122867 3.202714 4.744922 15 H 3.707251 3.318860 2.131815 3.227148 4.767914 16 C 2.502249 1.499181 2.574934 2.918267 3.500867 17 H 3.202983 2.122897 3.311328 3.685399 4.118081 18 H 3.226889 2.131783 3.318483 3.706822 4.142481 19 C 4.967638 4.443693 4.444121 4.967896 5.761257 20 H 5.038202 4.323546 4.323987 5.038444 5.946445 21 H 5.981018 5.476611 5.477006 5.981270 6.710349 22 O 4.246050 3.668167 4.481632 4.630400 4.871817 23 O 4.630049 4.481109 3.668452 4.246214 5.425752 6 7 8 9 10 6 H 0.000000 7 C 4.297964 0.000000 8 H 4.299274 1.068252 0.000000 9 C 3.896629 1.344447 2.244554 0.000000 10 H 3.375422 2.244556 2.898489 1.068252 0.000000 11 H 2.495544 4.497306 5.030686 3.671189 3.280162 12 H 4.301533 3.670509 3.279633 4.496589 5.030018 13 C 3.500864 3.691754 4.234940 3.399118 3.668935 14 H 4.117847 3.407994 4.186302 2.925416 3.306944 15 H 4.142706 4.784167 5.324462 4.452575 4.663333 16 C 4.003670 3.399385 3.669356 3.691735 4.234793 17 H 4.745448 2.926286 3.307954 3.408540 4.186738 18 H 4.767400 4.452976 4.663834 4.784231 5.324288 19 C 5.761720 2.290676 3.262419 2.290679 3.262422 20 H 5.946855 3.014036 3.917312 3.014040 3.917315 21 H 6.710825 2.982751 3.889540 2.982752 3.889543 22 O 5.426258 1.405905 2.068633 2.261041 3.322585 23 O 4.872255 2.261041 3.322584 1.405908 2.068636 11 12 13 14 15 11 H 0.000000 12 H 5.018723 0.000000 13 C 2.190592 3.541332 0.000000 14 H 2.502398 4.203133 1.113560 0.000000 15 H 2.501377 4.205591 1.109747 1.773535 0.000000 16 C 3.541328 2.190591 1.542689 2.178598 2.178136 17 H 4.203557 2.502190 2.178581 2.272816 2.884357 18 H 4.205160 2.501573 2.178146 2.884770 2.277035 19 C 4.901360 4.900586 3.741931 2.905062 4.578936 20 H 4.788142 4.787368 3.304699 2.441963 3.952691 21 H 5.854780 5.854030 4.816959 3.920828 5.615155 22 O 5.188922 3.900337 3.891046 3.417471 4.862383 23 O 3.901045 5.188140 3.397115 2.525245 4.281271 16 17 18 19 20 16 C 0.000000 17 H 1.113550 0.000000 18 H 1.109751 1.773535 0.000000 19 C 3.742008 2.905424 4.579382 0.000000 20 H 3.304695 2.441956 3.953125 1.097060 0.000000 21 H 4.817068 3.921218 5.615676 1.097913 1.863560 22 O 3.397471 2.526081 4.281960 1.457285 2.083849 23 O 3.890908 3.417730 4.862449 1.457287 2.083851 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7734042 0.8184927 0.7865313 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1719039195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578108218355E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526363 0.000006616 0.000119077 2 6 0.000351838 -0.000009303 -0.000003512 3 6 0.000352272 0.000009379 -0.000003111 4 6 0.000526889 -0.000006585 0.000119406 5 1 0.000054077 -0.000001586 0.000022732 6 1 0.000054158 0.000001611 0.000022851 7 6 -0.000251114 0.000000958 0.000131043 8 1 -0.000015536 -0.000001513 0.000019559 9 6 -0.000251054 -0.000001115 0.000131121 10 1 -0.000015529 0.000001495 0.000019577 11 1 0.000029682 0.000001033 0.000000564 12 1 0.000029586 -0.000001019 0.000000485 13 6 0.000137050 -0.000004448 -0.000141323 14 1 0.000018508 0.000001810 -0.000027750 15 1 -0.000006511 0.000001300 -0.000011588 16 6 0.000137866 0.000004368 -0.000140694 17 1 0.000018442 -0.000001653 -0.000027500 18 1 -0.000006191 -0.000001358 -0.000011430 19 6 -0.000495388 0.000000026 -0.000105411 20 1 -0.000052114 0.000000008 -0.000007991 21 1 -0.000036512 0.000000001 -0.000019199 22 8 -0.000553486 -0.000003650 -0.000043597 23 8 -0.000553295 0.000003627 -0.000043305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553486 RMS 0.000168501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007534325 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.05047 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260356 0.731618 -0.620554 2 6 0 1.655105 1.420542 0.358548 3 6 0 1.655988 -1.420452 0.357080 4 6 0 2.260890 -0.730140 -0.621259 5 1 0 2.781151 1.224282 -1.438203 6 1 0 2.782184 -1.221633 -1.439296 7 6 0 -1.096371 0.672754 -1.236378 8 1 0 -0.593323 1.450130 -1.769149 9 6 0 -1.096085 -0.671688 -1.237047 10 1 0 -0.592702 -1.448320 -1.770584 11 1 0 1.655614 -2.509329 0.377396 12 1 0 1.653940 2.509398 0.379919 13 6 0 0.924579 -0.772117 1.493839 14 1 0 -0.127333 -1.137022 1.473728 15 1 0 1.354199 -1.139885 2.448681 16 6 0 0.924447 0.770575 1.494860 17 1 0 -0.127535 1.135308 1.475884 18 1 0 1.354604 1.137164 2.449921 19 6 0 -2.578804 -0.000580 0.374960 20 1 0 -2.309629 -0.001047 1.438487 21 1 0 -3.652668 -0.000698 0.146460 22 8 0 -1.973767 1.166036 -0.254859 23 8 0 -1.973266 -1.166316 -0.256011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439761 2.840994 0.000000 4 C 1.461759 2.439760 1.341486 0.000000 5 H 1.087426 2.129510 3.388754 2.181246 0.000000 6 H 2.181246 3.388751 2.129510 1.087426 2.445916 7 C 3.413257 3.267047 3.807375 3.690216 3.921747 8 H 3.158958 3.095707 4.221432 3.770645 3.398178 9 C 3.689855 3.806888 3.267383 3.413487 4.320663 10 H 3.770230 4.220925 3.095858 3.159069 4.316962 11 H 3.444613 3.929916 1.089067 2.128188 4.301521 12 H 2.128189 1.089067 3.929917 3.444612 2.495535 13 C 2.918249 2.574938 1.499172 2.502225 4.003666 14 H 3.684955 3.310868 2.123080 3.202832 4.744932 15 H 3.707270 3.318883 2.131805 3.227153 4.767950 16 C 2.502228 1.499174 2.574936 2.918251 3.500865 17 H 3.203130 2.123112 3.311282 3.685442 4.118286 18 H 3.226867 2.131770 3.318466 3.706794 4.142479 19 C 4.994461 4.466077 4.466522 4.994733 5.789385 20 H 5.065690 4.348138 4.348594 5.065943 5.974347 21 H 6.007366 5.498851 5.499263 6.007633 6.738380 22 O 4.272030 3.689140 4.498834 4.654251 4.900300 23 O 4.653880 4.498288 3.689438 4.272205 5.451332 6 7 8 9 10 6 H 0.000000 7 C 4.321235 0.000000 8 H 4.317542 1.068276 0.000000 9 C 3.922284 1.344443 2.244551 0.000000 10 H 3.398675 2.244553 2.898450 1.068276 0.000000 11 H 2.495534 4.505923 5.034152 3.681739 3.285496 12 H 4.301520 3.681018 3.284925 4.505167 5.033448 13 C 3.500862 3.691338 4.229598 3.398663 3.662765 14 H 4.118028 3.399853 4.174536 2.916045 3.292269 15 H 4.142727 4.782324 5.318939 4.450584 4.657012 16 C 4.003667 3.398961 3.663219 3.691340 4.229464 17 H 4.745515 2.917014 3.293374 3.400489 4.175054 18 H 4.767380 4.451040 4.657565 4.782421 5.318777 19 C 5.789878 2.290720 3.262499 2.290723 3.262502 20 H 5.974782 3.013454 3.916701 3.013459 3.916705 21 H 6.738889 2.983359 3.890250 2.983360 3.890252 22 O 5.451873 1.405890 2.068672 2.261028 3.322592 23 O 4.900768 2.261027 3.322591 1.405893 2.068675 11 12 13 14 15 11 H 0.000000 12 H 5.018728 0.000000 13 C 2.190607 3.541345 0.000000 14 H 2.502812 4.203063 1.113589 0.000000 15 H 2.501290 4.205578 1.109753 1.773551 0.000000 16 C 3.541342 2.190606 1.542693 2.178444 2.178146 17 H 4.203532 2.502582 2.178426 2.272332 2.884159 18 H 4.205101 2.501507 2.178157 2.884617 2.277049 19 C 4.921801 4.920990 3.757772 2.916933 4.589864 20 H 4.810462 4.809655 3.325314 2.460507 3.967504 21 H 5.875749 5.874962 4.833395 3.934572 5.627317 22 O 5.203888 3.920181 3.900614 3.420732 4.868445 23 O 3.920926 5.203067 3.408060 2.529886 4.288133 16 17 18 19 20 16 C 0.000000 17 H 1.113578 0.000000 18 H 1.109758 1.773551 0.000000 19 C 3.757875 2.917362 4.590383 0.000000 20 H 3.325331 2.460536 3.968012 1.097062 0.000000 21 H 4.833532 3.935028 5.627915 1.097905 1.863623 22 O 3.408453 2.530808 4.288906 1.457304 2.083821 23 O 3.900492 3.421061 4.868552 1.457306 2.083822 21 22 23 21 H 0.000000 22 O 2.083515 0.000000 23 O 2.083516 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781538 0.8120925 0.7797052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8026617054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000267 0.000000 -0.000096 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579113214803E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489213 0.000008025 0.000112284 2 6 0.000316371 -0.000011424 -0.000014826 3 6 0.000316895 0.000011478 -0.000014322 4 6 0.000489811 -0.000008017 0.000112656 5 1 0.000050273 -0.000001873 0.000023098 6 1 0.000050356 0.000001904 0.000023240 7 6 -0.000215038 0.000000945 0.000141964 8 1 -0.000012896 -0.000001783 0.000020799 9 6 -0.000214971 -0.000001063 0.000142037 10 1 -0.000012889 0.000001768 0.000020815 11 1 0.000026464 0.000001228 -0.000000402 12 1 0.000026355 -0.000001216 -0.000000497 13 6 0.000105172 -0.000005124 -0.000151408 14 1 0.000016998 0.000001885 -0.000028212 15 1 -0.000009337 0.000001539 -0.000013676 16 6 0.000105985 0.000004982 -0.000150758 17 1 0.000016894 -0.000001720 -0.000027953 18 1 -0.000008995 -0.000001589 -0.000013484 19 6 -0.000459571 0.000000034 -0.000099861 20 1 -0.000050415 0.000000008 -0.000008669 21 1 -0.000031934 0.000000001 -0.000019432 22 8 -0.000497465 -0.000004560 -0.000026833 23 8 -0.000497273 0.000004571 -0.000026561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497465 RMS 0.000154146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009652110 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.30817 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275497 0.731619 -0.617442 2 6 0 1.664522 1.420547 0.358088 3 6 0 1.665425 -1.420457 0.356633 4 6 0 2.276051 -0.730141 -0.618134 5 1 0 2.801069 1.224276 -1.432053 6 1 0 2.802150 -1.221626 -1.433113 7 6 0 -1.102496 0.672751 -1.232004 8 1 0 -0.596678 1.450107 -1.762225 9 6 0 -1.102208 -0.671687 -1.232671 10 1 0 -0.596053 -1.448302 -1.763656 11 1 0 1.665124 -2.509331 0.377034 12 1 0 1.663401 2.509401 0.379526 13 6 0 0.927395 -0.772119 1.489094 14 1 0 -0.124503 -1.136785 1.463046 15 1 0 1.351453 -1.139904 2.446422 16 6 0 0.927289 0.770577 1.490135 17 1 0 -0.124672 1.135112 1.465303 18 1 0 1.351962 1.137141 2.447665 19 6 0 -2.592883 -0.000579 0.372046 20 1 0 -2.328132 -0.001044 1.436685 21 1 0 -3.665754 -0.000697 0.138955 22 8 0 -1.985113 1.166031 -0.255194 23 8 0 -1.984608 -1.166311 -0.256340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439762 2.841004 0.000000 4 C 1.461760 2.439761 1.341481 0.000000 5 H 1.087441 2.129522 3.388760 2.181250 0.000000 6 H 2.181249 3.388757 2.129523 1.087441 2.445902 7 C 3.433947 3.277801 3.816631 3.709383 3.947407 8 H 3.174294 3.099940 4.224548 3.783517 3.421213 9 C 3.708998 3.816117 3.278160 3.434197 4.343961 10 H 3.783075 4.224013 3.100110 3.174422 4.335097 11 H 3.444604 3.929924 1.089065 2.128171 4.301510 12 H 2.128171 1.089066 3.929925 3.444604 2.495527 13 C 2.918236 2.574940 1.499166 2.502208 4.003666 14 H 3.685019 3.310814 2.123315 3.203019 4.745016 15 H 3.707253 3.318895 2.131785 3.227118 4.767945 16 C 2.502211 1.499167 2.574938 2.918238 3.500868 17 H 3.203349 2.123349 3.311273 3.685559 4.118566 18 H 3.226801 2.131747 3.318431 3.706725 4.142429 19 C 5.021586 4.488351 4.488818 5.021876 5.818055 20 H 5.094078 4.373280 4.373757 5.094347 6.003313 21 H 6.033812 5.520851 5.521284 6.034097 6.766714 22 O 4.297992 3.709546 4.515604 4.678110 4.929090 23 O 4.677716 4.515031 3.709861 4.298181 5.477217 6 7 8 9 10 6 H 0.000000 7 C 4.344579 0.000000 8 H 4.335724 1.068301 0.000000 9 C 3.947989 1.344438 2.244548 0.000000 10 H 3.421757 2.244549 2.898409 1.068301 0.000000 11 H 2.495525 4.513798 5.036797 3.691370 3.289568 12 H 4.301508 3.690597 3.288945 4.512992 5.036047 13 C 3.500865 3.689510 4.222815 3.396672 3.654928 14 H 4.118281 3.390308 4.161410 2.905015 3.275822 15 H 4.142704 4.778954 5.311881 4.446955 4.648940 16 C 4.003668 3.397005 3.655418 3.689534 4.222695 17 H 4.745663 2.906095 3.277034 3.391042 4.162019 18 H 4.767312 4.447470 4.649551 4.779089 5.311733 19 C 5.818586 2.290765 3.262581 2.290768 3.262585 20 H 6.003778 3.012986 3.916222 3.012991 3.916227 21 H 6.767263 2.983848 3.890827 2.983849 3.890829 22 O 5.477799 1.405879 2.068717 2.261016 3.322602 23 O 4.929595 2.261015 3.322601 1.405882 2.068721 11 12 13 14 15 11 H 0.000000 12 H 5.018733 0.000000 13 C 2.190622 3.541359 0.000000 14 H 2.503212 4.203009 1.113620 0.000000 15 H 2.501217 4.205568 1.109760 1.773551 0.000000 16 C 3.541355 2.190621 1.542697 2.178309 2.178151 17 H 4.203530 2.502956 2.178289 2.271898 2.883962 18 H 4.205038 2.501458 2.178163 2.884470 2.277046 19 C 4.942114 4.941256 3.772987 2.928164 4.599879 20 H 4.833266 4.832417 3.346007 2.479230 3.981949 21 H 5.896456 5.895622 4.849226 3.947704 5.638667 22 O 5.218451 3.939438 3.909178 3.423036 4.873268 23 O 3.940230 5.217581 3.417849 2.533209 4.293591 16 17 18 19 20 16 C 0.000000 17 H 1.113609 0.000000 18 H 1.109766 1.773552 0.000000 19 C 3.773118 2.928664 4.600479 0.000000 20 H 3.346046 2.479295 3.982542 1.097064 0.000000 21 H 4.849392 3.948230 5.639352 1.097899 1.863689 22 O 3.418281 2.534227 4.294456 1.457324 2.083790 23 O 3.909074 3.423443 4.873421 1.457326 2.083792 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083546 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833836 0.8059732 0.7730783 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4556755010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580038276294E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453920 0.000009396 0.000106856 2 6 0.000285298 -0.000013471 -0.000023338 3 6 0.000285904 0.000013504 -0.000022727 4 6 0.000454594 -0.000009417 0.000107275 5 1 0.000046477 -0.000002150 0.000023452 6 1 0.000046559 0.000002187 0.000023617 7 6 -0.000185919 0.000000937 0.000147609 8 1 -0.000010940 -0.000002014 0.000021418 9 6 -0.000185852 -0.000001002 0.000147663 10 1 -0.000010934 0.000002004 0.000021431 11 1 0.000023653 0.000001419 -0.000001119 12 1 0.000023530 -0.000001407 -0.000001231 13 6 0.000079849 -0.000005758 -0.000157329 14 1 0.000015989 0.000001947 -0.000028126 15 1 -0.000011436 0.000001762 -0.000015423 16 6 0.000080645 0.000005550 -0.000156668 17 1 0.000015841 -0.000001776 -0.000027862 18 1 -0.000011076 -0.000001803 -0.000015193 19 6 -0.000424664 0.000000038 -0.000093831 20 1 -0.000048261 0.000000008 -0.000009430 21 1 -0.000027568 0.000000002 -0.000019083 22 8 -0.000447902 -0.000005370 -0.000014102 23 8 -0.000447710 0.000005412 -0.000013856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454594 RMS 0.000141423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 63 Maximum DWI gradient std dev = 0.011984287 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 10.56589 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290778 0.731620 -0.614299 2 6 0 1.673711 1.420551 0.357381 3 6 0 1.674641 -1.420461 0.355942 4 6 0 2.291357 -0.730142 -0.614975 5 1 0 2.821397 1.224270 -1.425655 6 1 0 2.822535 -1.221620 -1.426676 7 6 0 -1.108221 0.672748 -1.227174 8 1 0 -0.599524 1.450083 -1.754717 9 6 0 -1.107930 -0.671685 -1.227840 10 1 0 -0.598894 -1.448281 -1.756144 11 1 0 1.674356 -2.509333 0.376400 12 1 0 1.672573 2.509403 0.378853 13 6 0 0.929666 -0.772122 1.483838 14 1 0 -0.122169 -1.136571 1.451584 15 1 0 1.347878 -1.139916 2.443741 16 6 0 0.929587 0.770579 1.484901 17 1 0 -0.122304 1.134941 1.453953 18 1 0 1.348504 1.137107 2.444988 19 6 0 -2.606991 -0.000577 0.369113 20 1 0 -2.347128 -0.001041 1.434958 21 1 0 -3.678745 -0.000695 0.130967 22 8 0 -1.996223 1.166026 -0.255269 23 8 0 -1.995713 -1.166304 -0.256410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439764 2.841013 0.000000 4 C 1.461762 2.439763 1.341477 0.000000 5 H 1.087455 2.129537 3.388767 2.181254 0.000000 6 H 2.181254 3.388764 2.129537 1.087455 2.445890 7 C 3.454313 3.287730 3.825193 3.728272 3.973093 8 H 3.189137 3.103132 4.226906 3.795996 3.444122 9 C 3.727857 3.824644 3.288120 3.454587 4.367309 10 H 3.795522 4.226336 3.103328 3.189285 4.353176 11 H 3.444596 3.929930 1.089064 2.128153 4.301499 12 H 2.128154 1.089064 3.929932 3.444596 2.495519 13 C 2.918227 2.574941 1.499160 2.502195 4.003670 14 H 3.685150 3.310792 2.123571 3.203273 4.745172 15 H 3.707198 3.318894 2.131756 3.227044 4.767899 16 C 2.502199 1.499162 2.574938 2.918228 3.500874 17 H 3.203638 2.123608 3.311302 3.685750 4.118919 18 H 3.226691 2.131713 3.318378 3.706611 4.142329 19 C 5.048896 4.510449 4.510943 5.049208 5.847122 20 H 5.123126 4.398777 4.399279 5.123412 6.033087 21 H 6.060274 5.542562 5.543022 6.060581 6.795253 22 O 4.323886 3.729415 4.531969 4.701934 4.958090 23 O 4.701511 4.531361 3.729754 4.324092 5.503319 6 7 8 9 10 6 H 0.000000 7 C 4.367982 0.000000 8 H 4.353860 1.068327 0.000000 9 C 3.973728 1.344433 2.244544 0.000000 10 H 3.444721 2.244546 2.898365 1.068327 0.000000 11 H 2.495517 4.521043 5.038767 3.700223 3.292605 12 H 4.301497 3.699384 3.291915 4.520175 5.037960 13 C 3.500870 3.686492 4.214838 3.393388 3.645706 14 H 4.118604 3.379598 4.147170 2.892604 3.257906 15 H 4.142634 4.774285 5.303539 4.441930 4.639402 16 C 4.003672 3.393757 3.646236 3.686538 4.214732 17 H 4.745890 2.893803 3.259235 3.380439 4.147878 18 H 4.767194 4.442511 4.640074 4.774459 5.303405 19 C 5.847696 2.290810 3.262666 2.290813 3.262669 20 H 6.033587 3.012612 3.915853 3.012618 3.915859 21 H 6.795848 2.984237 3.891293 2.984238 3.891295 22 O 5.503951 1.405871 2.068767 2.261005 3.322613 23 O 4.958638 2.261004 3.322612 1.405874 2.068771 11 12 13 14 15 11 H 0.000000 12 H 5.018737 0.000000 13 C 2.190636 3.541371 0.000000 14 H 2.503598 4.202973 1.113653 0.000000 15 H 2.501158 4.205558 1.109769 1.773535 0.000000 16 C 3.541367 2.190635 1.542701 2.178193 2.178149 17 H 4.203551 2.503312 2.178170 2.271514 2.883764 18 H 4.204969 2.501426 2.178162 2.884328 2.277024 19 C 4.962242 4.961327 3.787590 2.938803 4.609031 20 H 4.856378 4.855480 3.366651 2.498029 3.995967 21 H 5.916857 5.915966 4.864444 3.960237 5.649221 22 O 5.232631 3.958136 3.916854 3.424527 4.876991 23 O 3.958988 5.231702 3.426614 2.535408 4.297803 16 17 18 19 20 16 C 0.000000 17 H 1.113640 0.000000 18 H 1.109775 1.773537 0.000000 19 C 3.787750 2.939379 4.609721 0.000000 20 H 3.366713 2.498131 3.996654 1.097067 0.000000 21 H 4.864641 3.960837 5.650002 1.097894 1.863758 22 O 3.427089 2.536529 4.298770 1.457345 2.083758 23 O 3.916767 3.425015 4.877196 1.457346 2.083760 21 22 23 21 H 0.000000 22 O 2.083578 0.000000 23 O 2.083580 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890353 0.8001071 0.7666398 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1286073384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000225 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580891118333E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420089 0.000010677 0.000102429 2 6 0.000257977 -0.000015370 -0.000029357 3 6 0.000258658 0.000015376 -0.000028624 4 6 0.000420826 -0.000010727 0.000102884 5 1 0.000042680 -0.000002405 0.000023721 6 1 0.000042763 0.000002450 0.000023913 7 6 -0.000162799 0.000000933 0.000148415 8 1 -0.000009553 -0.000002187 0.000021440 9 6 -0.000162729 -0.000000936 0.000148444 10 1 -0.000009547 0.000002183 0.000021449 11 1 0.000021187 0.000001595 -0.000001624 12 1 0.000021052 -0.000001586 -0.000001756 13 6 0.000060418 -0.000006316 -0.000159318 14 1 0.000015364 0.000001982 -0.000027519 15 1 -0.000012838 0.000001960 -0.000016797 16 6 0.000061177 0.000006039 -0.000158657 17 1 0.000015169 -0.000001809 -0.000027256 18 1 -0.000012464 -0.000001989 -0.000016529 19 6 -0.000390682 0.000000040 -0.000087413 20 1 -0.000045710 0.000000007 -0.000010124 21 1 -0.000023528 0.000000003 -0.000018275 22 8 -0.000403850 -0.000006020 -0.000004825 23 8 -0.000403662 0.000006096 -0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420826 RMS 0.000129924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014440497 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 10.82362 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306165 0.731621 -0.611105 2 6 0 1.682697 1.420554 0.356475 3 6 0 1.683660 -1.420466 0.355058 4 6 0 2.306772 -0.730144 -0.611762 5 1 0 2.842049 1.224264 -1.419015 6 1 0 2.843253 -1.221615 -1.419990 7 6 0 -1.113648 0.672746 -1.222004 8 1 0 -0.602013 1.450060 -1.746782 9 6 0 -1.113355 -0.671682 -1.222668 10 1 0 -0.601379 -1.448257 -1.748207 11 1 0 1.683338 -2.509336 0.375541 12 1 0 1.681482 2.509405 0.377946 13 6 0 0.931488 -0.772125 1.478158 14 1 0 -0.120232 -1.136384 1.439492 15 1 0 1.343628 -1.139920 2.440695 16 6 0 0.931437 0.770579 1.479244 17 1 0 -0.120334 1.134795 1.441981 18 1 0 1.344379 1.137062 2.441945 19 6 0 -2.621065 -0.000576 0.366185 20 1 0 -2.366427 -0.001039 1.433293 21 1 0 -3.691605 -0.000694 0.122657 22 8 0 -2.007118 1.166021 -0.255131 23 8 0 -2.006602 -1.166297 -0.256268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439766 2.841020 0.000000 4 C 1.461765 2.439764 1.341474 0.000000 5 H 1.087469 2.129552 3.388775 2.181259 0.000000 6 H 2.181259 3.388772 2.129552 1.087469 2.445880 7 C 3.474448 3.297023 3.833222 3.746967 3.998816 8 H 3.203657 3.105554 4.228706 3.808227 3.466985 9 C 3.746517 3.832630 3.297451 3.474750 4.390716 10 H 3.807714 4.228093 3.105784 3.203831 4.371263 11 H 3.444588 3.929936 1.089063 2.128136 4.301490 12 H 2.128137 1.089063 3.929938 3.444587 2.495510 13 C 2.918220 2.574942 1.499154 2.502185 4.003677 14 H 3.685348 3.310802 2.123847 3.203595 4.745401 15 H 3.707104 3.318880 2.131715 3.226926 4.767808 16 C 2.502189 1.499156 2.574939 2.918222 3.500882 17 H 3.203998 2.123888 3.311367 3.686014 4.119346 18 H 3.226535 2.131669 3.318307 3.706451 4.142177 19 C 5.076298 4.532336 4.532865 5.076635 5.876461 20 H 5.152618 4.424462 4.424993 5.152924 6.063436 21 H 6.086702 5.563968 5.564461 6.087034 6.823922 22 O 4.349693 3.748811 4.547976 4.725703 4.987228 23 O 4.725247 4.547326 3.749180 4.349919 5.529573 6 7 8 9 10 6 H 0.000000 7 C 4.391454 0.000000 8 H 4.372013 1.068353 0.000000 9 C 3.999513 1.344429 2.244539 0.000000 10 H 3.467647 2.244541 2.898318 1.068354 0.000000 11 H 2.495508 4.527795 5.040229 3.708468 3.294863 12 H 4.301488 3.707547 3.294090 4.526852 5.039352 13 C 3.500878 3.682541 4.205945 3.389090 3.635418 14 H 4.118998 3.367994 4.132087 2.879121 3.238857 15 H 4.142516 4.768577 5.294193 4.435791 4.628717 16 C 4.003678 3.389496 3.635988 3.682610 4.205853 17 H 4.746198 2.880447 3.240311 3.368948 4.132900 18 H 4.767025 4.436441 4.629454 4.768795 5.294075 19 C 5.877085 2.290854 3.262751 2.290858 3.262755 20 H 6.063975 3.012315 3.915574 3.012322 3.915582 21 H 6.824571 2.984543 3.891666 2.984544 3.891667 22 O 5.530262 1.405864 2.068821 2.260995 3.322624 23 O 4.987825 2.260994 3.322624 1.405868 2.068825 11 12 13 14 15 11 H 0.000000 12 H 5.018742 0.000000 13 C 2.190650 3.541383 0.000000 14 H 2.503968 4.202954 1.113685 0.000000 15 H 2.501113 4.205550 1.109779 1.773501 0.000000 16 C 3.541378 2.190648 1.542704 2.178094 2.178140 17 H 4.203596 2.503649 2.178068 2.271180 2.883564 18 H 4.204895 2.501411 2.178155 2.884190 2.276982 19 C 4.982153 4.981170 3.801631 2.948934 4.617411 20 H 4.879650 4.878693 3.387156 2.516831 4.009540 21 H 5.936939 5.935977 4.879085 3.972222 5.659037 22 O 5.246471 3.976334 3.923787 3.425369 4.879789 23 O 3.977259 5.245471 3.434526 2.536707 4.300970 16 17 18 19 20 16 C 0.000000 17 H 1.113671 0.000000 18 H 1.109786 1.773504 0.000000 19 C 3.801822 2.949587 4.618197 0.000000 20 H 3.387242 2.516968 4.010328 1.097069 0.000000 21 H 4.879313 3.972899 5.659922 1.097889 1.863830 22 O 3.435045 2.537936 4.302045 1.457365 2.083724 23 O 3.923717 3.425942 4.880050 1.457367 2.083726 21 22 23 21 H 0.000000 22 O 2.083613 0.000000 23 O 2.083615 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950431 0.7944567 0.7603703 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8183098574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581677119469E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387338 0.000011834 0.000098635 2 6 0.000233830 -0.000017063 -0.000033149 3 6 0.000234589 0.000017036 -0.000032292 4 6 0.000388140 -0.000011917 0.000099129 5 1 0.000038885 -0.000002628 0.000023849 6 1 0.000038961 0.000002682 0.000024066 7 6 -0.000144733 0.000000934 0.000144865 8 1 -0.000008626 -0.000002292 0.000020903 9 6 -0.000144667 -0.000000867 0.000144863 10 1 -0.000008620 0.000002296 0.000020905 11 1 0.000019016 0.000001752 -0.000001946 12 1 0.000018869 -0.000001745 -0.000002097 13 6 0.000046197 -0.000006770 -0.000157639 14 1 0.000015014 0.000001987 -0.000026434 15 1 -0.000013586 0.000002123 -0.000017772 16 6 0.000046901 0.000006432 -0.000156993 17 1 0.000014774 -0.000001816 -0.000026179 18 1 -0.000013207 -0.000002139 -0.000017471 19 6 -0.000357597 0.000000043 -0.000080673 20 1 -0.000042806 0.000000005 -0.000010634 21 1 -0.000019899 0.000000004 -0.000017106 22 8 -0.000364477 -0.000006462 0.000001515 23 8 -0.000364296 0.000006572 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388140 RMS 0.000119307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.017019671 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.08136 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321635 0.731621 -0.607839 2 6 0 1.691520 1.420555 0.355420 3 6 0 1.692522 -1.420470 0.354029 4 6 0 2.322274 -0.730147 -0.608473 5 1 0 2.862952 1.224259 -1.412140 6 1 0 2.864231 -1.221613 -1.413062 7 6 0 -1.118892 0.672746 -1.216613 8 1 0 -0.604308 1.450038 -1.738587 9 6 0 -1.118597 -0.671678 -1.217278 10 1 0 -0.603669 -1.448231 -1.740013 11 1 0 1.692108 -2.509340 0.374506 12 1 0 1.690167 2.509406 0.376853 13 6 0 0.932968 -0.772129 1.472142 14 1 0 -0.118580 -1.136222 1.426922 15 1 0 1.338866 -1.139913 2.437346 16 6 0 0.932945 0.770579 1.473252 17 1 0 -0.118650 1.134674 1.429540 18 1 0 1.339750 1.137005 2.438598 19 6 0 -2.635062 -0.000574 0.363285 20 1 0 -2.385856 -0.001038 1.431677 21 1 0 -3.704312 -0.000692 0.114177 22 8 0 -2.017831 1.166017 -0.254829 23 8 0 -2.017309 -1.166289 -0.255963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439768 2.841025 0.000000 4 C 1.461768 2.439766 1.341471 0.000000 5 H 1.087482 2.129567 3.388784 2.181265 0.000000 6 H 2.181265 3.388780 2.129567 1.087483 2.445873 7 C 3.494467 3.305892 3.840901 3.765577 4.024610 8 H 3.218052 3.107501 4.230164 3.820373 3.489906 9 C 3.765084 3.840257 3.306370 3.494803 4.414214 10 H 3.819814 4.229499 3.107777 3.218256 4.389438 11 H 3.444580 3.929941 1.089062 2.128118 4.301481 12 H 2.128119 1.089063 3.929943 3.444580 2.495501 13 C 2.918215 2.574943 1.499148 2.502178 4.003685 14 H 3.685612 3.310843 2.124143 3.203982 4.745701 15 H 3.706970 3.318851 2.131664 3.226765 4.767672 16 C 2.502183 1.499150 2.574939 2.918217 3.500891 17 H 3.204427 2.124188 3.311469 3.686348 4.119845 18 H 3.226332 2.131613 3.318216 3.706246 4.141974 19 C 5.103728 4.554007 4.554577 5.104093 5.905973 20 H 5.182363 4.450196 4.450762 5.182693 6.094148 21 H 6.113070 5.585082 5.585617 6.113433 6.852672 22 O 4.375418 3.767821 4.563698 4.749422 5.016454 23 O 4.748927 4.562999 3.768228 4.375667 5.555935 6 7 8 9 10 6 H 0.000000 7 C 4.415026 0.000000 8 H 4.390268 1.068380 0.000000 9 C 4.025379 1.344425 2.244535 0.000000 10 H 3.490642 2.244537 2.898269 1.068380 0.000000 11 H 2.495498 4.534210 5.041366 3.716294 3.296625 12 H 4.301479 3.715274 3.295749 4.533178 5.040406 13 C 3.500888 3.677934 4.196430 3.384079 3.624405 14 H 4.119461 3.355781 4.116445 2.864896 3.219027 15 H 4.142349 4.762114 5.284145 4.428843 4.617232 16 C 4.003686 3.384521 3.625013 3.678026 4.196352 17 H 4.746583 2.866354 3.220612 3.356851 4.117366 18 H 4.766803 4.429563 4.618033 4.762377 5.284044 19 C 5.906654 2.290897 3.262837 2.290901 3.262841 20 H 6.094732 3.012080 3.915368 3.012087 3.915377 21 H 6.853383 2.984781 3.891963 2.984781 3.891963 22 O 5.556690 1.405858 2.068877 2.260985 3.322637 23 O 5.017107 2.260984 3.322636 1.405863 2.068882 11 12 13 14 15 11 H 0.000000 12 H 5.018746 0.000000 13 C 2.190662 3.541395 0.000000 14 H 2.504321 4.202952 1.113715 0.000000 15 H 2.501083 4.205541 1.109792 1.773449 0.000000 16 C 3.541389 2.190661 1.542708 2.178012 2.178125 17 H 4.203663 2.503967 2.177984 2.270898 2.883362 18 H 4.204814 2.501414 2.178142 2.884056 2.276919 19 C 5.001843 5.000778 3.815193 2.958665 4.625141 20 H 4.902957 4.901932 3.407464 2.535588 4.022681 21 H 5.956714 5.955669 4.893215 3.983742 5.668209 22 O 5.260034 3.994116 3.930146 3.425747 4.881858 23 O 3.995129 5.258950 3.441779 2.537356 4.303315 16 17 18 19 20 16 C 0.000000 17 H 1.113700 0.000000 18 H 1.109799 1.773453 0.000000 19 C 3.815413 2.959395 4.626029 0.000000 20 H 3.407574 2.535758 4.023577 1.097071 0.000000 21 H 4.893475 3.984496 5.669202 1.097885 1.863903 22 O 3.442341 2.538694 4.304502 1.457386 2.083689 23 O 3.930094 3.426406 4.882179 1.457387 2.083691 21 22 23 21 H 0.000000 22 O 2.083649 0.000000 23 O 2.083651 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8013364 0.7889774 0.7542434 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5210295694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582399842589E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355369 0.000012830 0.000095158 2 6 0.000212348 -0.000018495 -0.000034986 3 6 0.000213163 0.000018437 -0.000033993 4 6 0.000356232 -0.000012945 0.000095684 5 1 0.000035092 -0.000002813 0.000023788 6 1 0.000035162 0.000002875 0.000024029 7 6 -0.000130826 0.000000941 0.000137507 8 1 -0.000008055 -0.000002323 0.000019860 9 6 -0.000130763 -0.000000794 0.000137469 10 1 -0.000008049 0.000002335 0.000019852 11 1 0.000017093 0.000001883 -0.000002106 12 1 0.000016938 -0.000001881 -0.000002279 13 6 0.000036485 -0.000007109 -0.000152615 14 1 0.000014851 0.000001962 -0.000024930 15 1 -0.000013745 0.000002247 -0.000018345 16 6 0.000037101 0.000006708 -0.000152003 17 1 0.000014566 -0.000001798 -0.000024687 18 1 -0.000013368 -0.000002249 -0.000018012 19 6 -0.000325385 0.000000041 -0.000073644 20 1 -0.000039600 0.000000002 -0.000010879 21 1 -0.000016729 0.000000004 -0.000015660 22 8 -0.000329025 -0.000006679 0.000005371 23 8 -0.000328855 0.000006821 0.000005421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356232 RMS 0.000109311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019764143 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.33912 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337174 0.731620 -0.604482 2 6 0 1.700225 1.420555 0.354269 3 6 0 1.701274 -1.420475 0.352911 4 6 0 2.337850 -0.730151 -0.605090 5 1 0 2.884042 1.224254 -1.405039 6 1 0 2.885404 -1.221613 -1.405899 7 6 0 -1.124076 0.672749 -1.211124 8 1 0 -0.606580 1.450019 -1.730297 9 6 0 -1.123778 -0.671672 -1.211791 10 1 0 -0.605937 -1.448201 -1.731729 11 1 0 1.700719 -2.509344 0.373349 12 1 0 1.698676 2.509406 0.375625 13 6 0 0.934223 -0.772133 1.465885 14 1 0 -0.117096 -1.136086 1.414029 15 1 0 1.333765 -1.139896 2.433761 16 6 0 0.934226 0.770577 1.467018 17 1 0 -0.117138 1.134576 1.416781 18 1 0 1.334787 1.136938 2.435014 19 6 0 -2.648951 -0.000573 0.360435 20 1 0 -2.405260 -0.001038 1.430101 21 1 0 -3.716863 -0.000689 0.105673 22 8 0 -2.028406 1.166013 -0.254412 23 8 0 -2.027878 -1.166280 -0.255548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439771 2.841030 0.000000 4 C 1.461772 2.439769 1.341469 0.000000 5 H 1.087495 2.129582 3.388793 2.181272 0.000000 6 H 2.181271 3.388789 2.129582 1.087495 2.445868 7 C 3.514503 3.314566 3.848428 3.784222 4.050527 8 H 3.232529 3.109282 4.231510 3.832610 3.513005 9 C 3.783681 3.847720 3.315105 3.514879 4.437849 10 H 3.831997 4.230783 3.109616 3.232768 4.407799 11 H 3.444572 3.929945 1.089061 2.128099 4.301474 12 H 2.128100 1.089062 3.929947 3.444572 2.495490 13 C 2.918213 2.574943 1.499142 2.502173 4.003694 14 H 3.685940 3.310915 2.124458 3.204432 4.746070 15 H 3.706794 3.318809 2.131602 3.226560 4.767489 16 C 2.502177 1.499145 2.574938 2.918214 3.500902 17 H 3.204922 2.124505 3.311605 3.686751 4.120411 18 H 3.226081 2.131545 3.318106 3.705994 4.141718 19 C 5.131141 4.575475 4.576094 5.131540 5.935579 20 H 5.212197 4.475863 4.476468 5.212552 6.125037 21 H 6.139378 5.605941 5.606526 6.139776 6.881474 22 O 4.401083 3.786551 4.579222 4.773112 5.045738 23 O 4.772573 4.578465 3.787006 4.401359 5.582377 6 7 8 9 10 6 H 0.000000 7 C 4.438747 0.000000 8 H 4.408719 1.068406 0.000000 9 C 4.051377 1.344421 2.244530 0.000000 10 H 3.513825 2.244532 2.898220 1.068406 0.000000 11 H 2.495487 4.540456 5.042372 3.723908 3.298187 12 H 4.301471 3.722769 3.297183 4.539316 5.041312 13 C 3.500898 3.672963 4.186599 3.378670 3.613017 14 H 4.119990 3.343250 4.100526 2.850266 3.198776 15 H 4.142132 4.755193 5.273707 4.421403 4.605302 16 C 4.003694 3.379145 3.613661 3.673075 4.186532 17 H 4.747042 2.851858 3.200493 3.344435 4.101557 18 H 4.766528 4.422194 4.606164 4.755502 5.273623 19 C 5.936325 2.290939 3.262921 2.290943 3.262925 20 H 6.125670 3.011891 3.915218 3.011899 3.915228 21 H 6.882255 2.984965 3.892197 2.984965 3.892197 22 O 5.583208 1.405852 2.068933 2.260976 3.322649 23 O 5.046455 2.260975 3.322648 1.405857 2.068939 11 12 13 14 15 11 H 0.000000 12 H 5.018751 0.000000 13 C 2.190675 3.541406 0.000000 14 H 2.504657 4.202966 1.113742 0.000000 15 H 2.501068 4.205531 1.109806 1.773378 0.000000 16 C 3.541399 2.190673 1.542710 2.177946 2.178103 17 H 4.203750 2.504265 2.177914 2.270664 2.883157 18 H 4.204729 2.501434 2.178121 2.883923 2.276834 19 C 5.021327 5.020167 3.828375 2.968120 4.632361 20 H 4.926194 4.925093 3.427538 2.554269 4.035424 21 H 5.976219 5.975075 4.906924 3.994902 5.676851 22 O 5.273396 4.011582 3.936115 3.425851 4.883410 23 O 4.012701 5.272215 3.448583 2.537614 4.305081 16 17 18 19 20 16 C 0.000000 17 H 1.113726 0.000000 18 H 1.109814 1.773384 0.000000 19 C 3.828623 2.968923 4.633354 0.000000 20 H 3.427670 2.554467 4.036433 1.097073 0.000000 21 H 4.907213 3.995729 5.677957 1.097880 1.863977 22 O 3.449185 2.539059 4.306382 1.457406 2.083653 23 O 3.936078 3.426594 4.883794 1.457408 2.083655 21 22 23 21 H 0.000000 22 O 2.083685 0.000000 23 O 2.083687 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078400 0.7836204 0.7482289 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2326305634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583061579052E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323985 0.000013632 0.000091707 2 6 0.000193046 -0.000019639 -0.000035126 3 6 0.000193915 0.000019539 -0.000033996 4 6 0.000324896 -0.000013780 0.000092257 5 1 0.000031315 -0.000002953 0.000023505 6 1 0.000031376 0.000003024 0.000023769 7 6 -0.000120197 0.000000948 0.000126958 8 1 -0.000007742 -0.000002279 0.000018378 9 6 -0.000120138 -0.000000717 0.000126880 10 1 -0.000007737 0.000002297 0.000018360 11 1 0.000015381 0.000001986 -0.000002128 12 1 0.000015220 -0.000001989 -0.000002321 13 6 0.000030513 -0.000007326 -0.000144649 14 1 0.000014793 0.000001910 -0.000023083 15 1 -0.000013395 0.000002332 -0.000018526 16 6 0.000031031 0.000006872 -0.000144095 17 1 0.000014469 -0.000001755 -0.000022859 18 1 -0.000013027 -0.000002317 -0.000018169 19 6 -0.000294022 0.000000035 -0.000066363 20 1 -0.000036147 0.000000000 -0.000010812 21 1 -0.000014040 0.000000005 -0.000014017 22 8 -0.000296827 -0.000006657 0.000007195 23 8 -0.000296668 0.000006834 0.000007133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324896 RMS 0.000099748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022540833 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.59688 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352773 0.731618 -0.601016 2 6 0 1.708866 1.420553 0.353072 3 6 0 1.709972 -1.420481 0.351755 4 6 0 2.353492 -0.730158 -0.601591 5 1 0 2.905260 1.224249 -1.397724 6 1 0 2.906716 -1.221616 -1.398513 7 6 0 -1.129324 0.672754 -1.205658 8 1 0 -0.608999 1.450002 -1.722083 9 6 0 -1.129024 -0.671664 -1.206330 10 1 0 -0.608352 -1.448167 -1.723524 11 1 0 1.709227 -2.509350 0.372122 12 1 0 1.707067 2.509405 0.374312 13 6 0 0.935369 -0.772138 1.459479 14 1 0 -0.115664 -1.135975 1.400960 15 1 0 1.328494 -1.139868 2.430011 16 6 0 0.935397 0.770575 1.460633 17 1 0 -0.115683 1.134499 1.403850 18 1 0 1.329655 1.136860 2.431262 19 6 0 -2.662708 -0.000571 0.357654 20 1 0 -2.424496 -0.001040 1.428555 21 1 0 -3.729263 -0.000687 0.097288 22 8 0 -2.038891 1.166010 -0.253930 23 8 0 -2.038358 -1.166270 -0.255071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341466 0.000000 3 C 2.439773 2.841035 0.000000 4 C 1.461776 2.439771 1.341467 0.000000 5 H 1.087507 2.129597 3.388803 2.181279 0.000000 6 H 2.181279 3.388798 2.129597 1.087507 2.445865 7 C 3.534694 3.323277 3.856004 3.803034 4.076629 8 H 3.247301 3.111211 4.232977 3.845120 3.536409 9 C 3.802436 3.855221 3.323890 3.535116 4.461677 10 H 3.844444 4.232175 3.111619 3.247582 4.426445 11 H 3.444564 3.929950 1.089060 2.128080 4.301466 12 H 2.128081 1.089060 3.929952 3.444564 2.495477 13 C 2.918211 2.574942 1.499136 2.502168 4.003703 14 H 3.686325 3.311014 2.124788 3.204939 4.746501 15 H 3.706579 3.318752 2.131529 3.226313 4.767263 16 C 2.502173 1.499139 2.574937 2.918212 3.500912 17 H 3.205476 2.124838 3.311773 3.687216 4.121039 18 H 3.225786 2.131467 3.317979 3.705697 4.141413 19 C 5.158507 4.596768 4.597445 5.158944 5.965216 20 H 5.241970 4.501364 4.502014 5.242354 6.155931 21 H 6.165636 5.626597 5.627241 6.166074 6.910313 22 O 4.426724 3.805119 4.594645 4.796807 5.075065 23 O 4.796216 4.593820 3.805631 4.427032 5.608885 6 7 8 9 10 6 H 0.000000 7 C 4.462673 0.000000 8 H 4.427471 1.068432 0.000000 9 C 4.077570 1.344419 2.244525 0.000000 10 H 3.537324 2.244528 2.898169 1.068432 0.000000 11 H 2.495474 4.546708 5.043445 3.731523 3.299851 12 H 4.301463 3.730242 3.298692 4.545442 5.042267 13 C 3.500908 3.667918 4.176758 3.373180 3.601610 14 H 4.120579 3.330685 4.084611 2.835567 3.178460 15 H 4.141867 4.748110 5.263191 4.413794 4.593286 16 C 4.003703 3.373685 3.602285 3.668048 4.176701 17 H 4.747569 2.837288 3.180307 3.331985 4.085750 18 H 4.766204 4.414652 4.594204 4.748466 5.263125 19 C 5.966033 2.290977 3.263003 2.290982 3.263007 20 H 6.156618 3.011735 3.915108 3.011744 3.915120 21 H 6.911173 2.985109 3.892384 2.985109 3.892383 22 O 5.609801 1.405845 2.068989 2.260967 3.322661 23 O 5.075852 2.260966 3.322660 1.405851 2.068995 11 12 13 14 15 11 H 0.000000 12 H 5.018756 0.000000 13 C 2.190686 3.541416 0.000000 14 H 2.504974 4.202993 1.113765 0.000000 15 H 2.501069 4.205521 1.109822 1.773289 0.000000 16 C 3.541409 2.190684 1.542713 2.177894 2.178074 17 H 4.203855 2.504542 2.177859 2.270476 2.882950 18 H 4.204638 2.501471 2.178095 2.883791 2.276728 19 C 5.040634 5.039364 3.841287 2.977425 4.639218 20 H 4.949276 4.948088 3.447353 2.572847 4.047811 21 H 5.995506 5.994246 4.920314 4.005812 5.685088 22 O 5.286644 4.028846 3.941879 3.425872 4.884659 23 O 4.030090 5.285349 3.455151 2.537736 4.306512 16 17 18 19 20 16 C 0.000000 17 H 1.113748 0.000000 18 H 1.109831 1.773297 0.000000 19 C 3.841560 2.978296 4.640319 0.000000 20 H 3.447506 2.573068 4.048937 1.097075 0.000000 21 H 4.920631 4.006708 5.686308 1.097875 1.864052 22 O 3.455790 2.539283 4.307924 1.457427 2.083616 23 O 3.941856 3.426695 4.885110 1.457429 2.083617 21 22 23 21 H 0.000000 22 O 2.083721 0.000000 23 O 2.083723 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144756 0.7783361 0.7422956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9488331373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583663877210E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293097 0.000014213 0.000088054 2 6 0.000175497 -0.000020461 -0.000033860 3 6 0.000176406 0.000020323 -0.000032589 4 6 0.000294053 -0.000014397 0.000088619 5 1 0.000027579 -0.000003047 0.000022982 6 1 0.000027628 0.000003127 0.000023268 7 6 -0.000111974 0.000000949 0.000113920 8 1 -0.000007593 -0.000002159 0.000016543 9 6 -0.000111937 -0.000000627 0.000113776 10 1 -0.000007585 0.000002186 0.000016516 11 1 0.000013843 0.000002056 -0.000002032 12 1 0.000013679 -0.000002065 -0.000002248 13 6 0.000027472 -0.000007426 -0.000134261 14 1 0.000014773 0.000001840 -0.000020983 15 1 -0.000012636 0.000002375 -0.000018348 16 6 0.000027877 0.000006926 -0.000133769 17 1 0.000014415 -0.000001699 -0.000020783 18 1 -0.000012287 -0.000002345 -0.000017975 19 6 -0.000263535 0.000000018 -0.000058888 20 1 -0.000032511 -0.000000005 -0.000010407 21 1 -0.000011822 0.000000006 -0.000012242 22 8 -0.000267290 -0.000006405 0.000007448 23 8 -0.000267149 0.000006615 0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294053 RMS 0.000090509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025351733 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 11.85465 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368429 0.731614 -0.597424 2 6 0 1.717498 1.420550 0.351882 3 6 0 1.718669 -1.420488 0.350614 4 6 0 2.369196 -0.730166 -0.597962 5 1 0 2.926554 1.224242 -1.390210 6 1 0 2.928115 -1.221622 -1.390916 7 6 0 -1.134757 0.672764 -1.200333 8 1 0 -0.611732 1.449990 -1.714108 9 6 0 -1.134454 -0.671653 -1.201014 10 1 0 -0.611081 -1.448129 -1.715568 11 1 0 1.717694 -2.509358 0.370881 12 1 0 1.715398 2.509403 0.372969 13 6 0 0.936519 -0.772143 1.453013 14 1 0 -0.114175 -1.135888 1.387851 15 1 0 1.323209 -1.139828 2.426165 16 6 0 0.936569 0.770571 1.454187 17 1 0 -0.114175 1.134440 1.390881 18 1 0 1.324513 1.136774 2.427409 19 6 0 -2.676314 -0.000571 0.354968 20 1 0 -2.443424 -0.001046 1.427041 21 1 0 -3.741522 -0.000685 0.089166 22 8 0 -2.049335 1.166009 -0.253428 23 8 0 -2.048796 -1.166261 -0.254580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439776 2.841039 0.000000 4 C 1.461780 2.439773 1.341464 0.000000 5 H 1.087518 2.129610 3.388813 2.181287 0.000000 6 H 2.181287 3.388808 2.129610 1.087519 2.445865 7 C 3.555176 3.332254 3.863830 3.822139 4.102978 8 H 3.262577 3.113598 4.234795 3.858082 3.560245 9 C 3.821475 3.862957 3.332959 3.555652 4.485756 10 H 3.857331 4.233905 3.114098 3.262907 4.445479 11 H 3.444557 3.929954 1.089059 2.128059 4.301459 12 H 2.128061 1.089059 3.929956 3.444556 2.495463 13 C 2.918209 2.574941 1.499130 2.502164 4.003712 14 H 3.686760 3.311138 2.125129 3.205494 4.746985 15 H 3.706328 3.318682 2.131447 3.226027 4.766997 16 C 2.502169 1.499133 2.574936 2.918210 3.500922 17 H 3.206080 2.125183 3.311968 3.687734 4.121719 18 H 3.225450 2.131380 3.317835 3.705361 4.141063 19 C 5.185805 4.617919 4.618664 5.186285 5.994826 20 H 5.271544 4.526608 4.527309 5.271960 6.186671 21 H 6.191863 5.647108 5.647821 6.192347 6.939181 22 O 4.452378 3.823640 4.610064 4.820540 5.104424 23 O 4.819891 4.609160 3.824223 4.452723 5.635447 6 7 8 9 10 6 H 0.000000 7 C 4.486864 0.000000 8 H 4.446627 1.068457 0.000000 9 C 4.104023 1.344417 2.244521 0.000000 10 H 3.561266 2.244524 2.898120 1.068457 0.000000 11 H 2.495459 4.553140 5.044783 3.739353 3.301919 12 H 4.301456 3.737902 3.300573 4.551725 5.043467 13 C 3.500917 3.663084 4.167207 3.367920 3.590533 14 H 4.121217 3.318359 4.068966 2.821118 3.158421 15 H 4.141560 4.741158 5.252905 4.406328 4.581537 16 C 4.003712 3.368447 3.591231 3.663228 4.167157 17 H 4.748153 2.822963 3.160393 3.319768 4.070209 18 H 4.765836 4.407247 4.582501 4.741559 5.252857 19 C 5.995724 2.291012 3.263081 2.291017 3.263086 20 H 6.187417 3.011598 3.915024 3.011608 3.915038 21 H 6.940129 2.985224 3.892536 2.985224 3.892534 22 O 5.636460 1.405836 2.069042 2.260958 3.322672 23 O 5.105289 2.260957 3.322671 1.405843 2.069048 11 12 13 14 15 11 H 0.000000 12 H 5.018762 0.000000 13 C 2.190698 3.541426 0.000000 14 H 2.505272 4.203031 1.113783 0.000000 15 H 2.501083 4.205510 1.109841 1.773184 0.000000 16 C 3.541418 2.190695 1.542715 2.177854 2.178040 17 H 4.203975 2.504797 2.177816 2.270330 2.882739 18 H 4.204543 2.501525 2.178062 2.883660 2.276603 19 C 5.059799 5.058402 3.854035 2.986696 4.645853 20 H 4.972122 4.970838 3.466883 2.591294 4.059877 21 H 6.014635 6.013241 4.933487 4.016581 5.693041 22 O 5.299867 4.046023 3.947620 3.425985 4.885812 23 O 4.047413 5.298442 3.461691 2.537965 4.307843 16 17 18 19 20 16 C 0.000000 17 H 1.113765 0.000000 18 H 1.109850 1.773195 0.000000 19 C 3.854330 2.987627 4.647061 0.000000 20 H 3.467057 2.591532 4.061123 1.097077 0.000000 21 H 4.933827 4.017538 5.694375 1.097870 1.864126 22 O 3.462361 2.539604 4.309361 1.457448 2.083578 23 O 3.947607 3.426882 4.886333 1.457450 2.083580 21 22 23 21 H 0.000000 22 O 2.083756 0.000000 23 O 2.083759 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211627 0.7730779 0.7364145 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6654767182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584208019478E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262751 0.000014574 0.000084027 2 6 0.000159292 -0.000020960 -0.000031494 3 6 0.000160220 0.000020778 -0.000030080 4 6 0.000263751 -0.000014784 0.000084607 5 1 0.000023924 -0.000003091 0.000022219 6 1 0.000023957 0.000003181 0.000022524 7 6 -0.000105359 0.000000961 0.000099186 8 1 -0.000007521 -0.000001977 0.000014450 9 6 -0.000105317 -0.000000546 0.000098995 10 1 -0.000007515 0.000002011 0.000014407 11 1 0.000012450 0.000002099 -0.000001848 12 1 0.000012285 -0.000002114 -0.000002085 13 6 0.000026496 -0.000007422 -0.000122072 14 1 0.000014739 0.000001760 -0.000018735 15 1 -0.000011584 0.000002381 -0.000017868 16 6 0.000026785 0.000006885 -0.000121658 17 1 0.000014351 -0.000001634 -0.000018558 18 1 -0.000011255 -0.000002335 -0.000017481 19 6 -0.000233996 0.000000005 -0.000051259 20 1 -0.000028769 -0.000000009 -0.000009672 21 1 -0.000010065 0.000000008 -0.000010420 22 8 -0.000239871 -0.000005942 0.000006576 23 8 -0.000239747 0.000006173 0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263751 RMS 0.000081548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028217606 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 12.11242 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384134 0.731609 -0.593694 2 6 0 1.726170 1.420546 0.350746 3 6 0 1.727418 -1.420496 0.349539 4 6 0 2.384955 -0.730176 -0.594188 5 1 0 2.947876 1.224234 -1.382512 6 1 0 2.949554 -1.221632 -1.383124 7 6 0 -1.140487 0.672778 -1.195266 8 1 0 -0.614935 1.449985 -1.706534 9 6 0 -1.140183 -0.671639 -1.195959 10 1 0 -0.614281 -1.448086 -1.708023 11 1 0 1.726179 -2.509367 0.369680 12 1 0 1.723728 2.509400 0.371644 13 6 0 0.937772 -0.772150 1.446570 14 1 0 -0.112530 -1.135822 1.374822 15 1 0 1.318048 -1.139778 2.422291 16 6 0 0.937840 0.770567 1.447762 17 1 0 -0.112521 1.134396 1.377992 18 1 0 1.319495 1.136683 2.423524 19 6 0 -2.689746 -0.000571 0.352404 20 1 0 -2.461908 -0.001057 1.425563 21 1 0 -3.753649 -0.000682 0.081447 22 8 0 -2.059780 1.166010 -0.252945 23 8 0 -2.059235 -1.166251 -0.254117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439779 2.841043 0.000000 4 C 1.461785 2.439776 1.341461 0.000000 5 H 1.087529 2.129621 3.388822 2.181296 0.000000 6 H 2.181296 3.388817 2.129621 1.087530 2.445867 7 C 3.576073 3.341710 3.872092 3.841656 4.129634 8 H 3.278550 3.116735 4.237183 3.871661 3.584630 9 C 3.840916 3.871112 3.342526 3.576612 4.510140 10 H 3.870825 4.236188 3.117351 3.278939 4.464998 11 H 3.444549 3.929958 1.089057 2.128038 4.301453 12 H 2.128041 1.089058 3.929961 3.444548 2.495447 13 C 2.918206 2.574940 1.499124 2.502159 4.003720 14 H 3.687232 3.311279 2.125477 3.206085 4.747509 15 H 3.706048 3.318602 2.131358 3.225711 4.766699 16 C 2.502164 1.499127 2.574934 2.918207 3.500929 17 H 3.206722 2.125535 3.312184 3.688294 4.122436 18 H 3.225080 2.131284 3.317677 3.704991 4.140676 19 C 5.213007 4.638953 4.639777 5.213536 6.024355 20 H 5.300784 4.551503 4.552261 5.301235 6.217104 21 H 6.218074 5.667523 5.668319 6.218610 6.968072 22 O 4.478078 3.842218 4.625566 4.844341 5.133802 23 O 4.843626 4.624572 3.842887 4.478464 5.662054 6 7 8 9 10 6 H 0.000000 7 C 4.511376 0.000000 8 H 4.466286 1.068481 0.000000 9 C 4.130795 1.344417 2.244518 0.000000 10 H 3.585771 2.244522 2.898072 1.068481 0.000000 11 H 2.495442 4.559920 5.046578 3.747599 3.304681 12 H 4.301450 3.745947 3.303109 4.558331 5.045097 13 C 3.500925 3.658725 4.158227 3.363177 3.580114 14 H 4.121891 3.306520 4.053833 2.807214 3.138980 15 H 4.141219 4.734604 5.243138 4.399294 4.570388 16 C 4.003719 3.363718 3.580824 3.658879 4.158182 17 H 4.748783 2.809175 3.141070 3.308033 4.055178 18 H 4.765429 4.400268 4.571385 4.735050 5.243110 19 C 6.025342 2.291044 3.263155 2.291049 3.263160 20 H 6.217913 3.011470 3.914954 3.011481 3.914969 21 H 6.969119 2.985324 3.892665 2.985323 3.892662 22 O 5.663176 1.405825 2.069091 2.260948 3.322682 23 O 5.134753 2.260948 3.322681 1.405832 2.069098 11 12 13 14 15 11 H 0.000000 12 H 5.018768 0.000000 13 C 2.190708 3.541435 0.000000 14 H 2.505551 4.203077 1.113795 0.000000 15 H 2.501111 4.205500 1.109861 1.773066 0.000000 16 C 3.541427 2.190706 1.542717 2.177824 2.178000 17 H 4.204108 2.505031 2.177782 2.270221 2.882526 18 H 4.204443 2.501594 2.178025 2.883531 2.276462 19 C 5.078853 5.077310 3.866706 2.996026 4.652380 20 H 4.994655 4.993264 3.486093 2.609567 4.071636 21 H 6.033663 6.032113 4.946529 4.027295 5.700807 22 O 5.313148 4.063218 3.953496 3.426344 4.887051 23 O 4.064781 5.311572 3.468386 2.538509 4.309281 16 17 18 19 20 16 C 0.000000 17 H 1.113776 0.000000 18 H 1.109871 1.773079 0.000000 19 C 3.867019 2.997011 4.653697 0.000000 20 H 3.486284 2.609815 4.073007 1.097078 0.000000 21 H 4.946888 4.028306 5.702255 1.097865 1.864200 22 O 3.469078 2.540231 4.310898 1.457469 2.083541 23 O 3.953493 3.427310 4.887646 1.457471 2.083542 21 22 23 21 H 0.000000 22 O 2.083790 0.000000 23 O 2.083793 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8278212 0.7678056 0.7305614 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3788136096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584695407333E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233110 0.000014704 0.000079541 2 6 0.000144079 -0.000021145 -0.000028381 3 6 0.000145021 0.000020917 -0.000026816 4 6 0.000234144 -0.000014937 0.000080119 5 1 0.000020392 -0.000003091 0.000021236 6 1 0.000020412 0.000003192 0.000021563 7 6 -0.000099538 0.000000968 0.000083595 8 1 -0.000007447 -0.000001739 0.000012209 9 6 -0.000099515 -0.000000465 0.000083352 10 1 -0.000007437 0.000001778 0.000012154 11 1 0.000011166 0.000002111 -0.000001595 12 1 0.000011004 -0.000002132 -0.000001855 13 6 0.000026700 -0.000007334 -0.000108811 14 1 0.000014646 0.000001681 -0.000016446 15 1 -0.000010367 0.000002357 -0.000017157 16 6 0.000026892 0.000006762 -0.000108468 17 1 0.000014230 -0.000001567 -0.000016291 18 1 -0.000010057 -0.000002296 -0.000016758 19 6 -0.000205537 -0.000000005 -0.000043588 20 1 -0.000025008 -0.000000014 -0.000008636 21 1 -0.000008718 0.000000008 -0.000008616 22 8 -0.000214147 -0.000005298 0.000005073 23 8 -0.000214026 0.000005544 0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234144 RMS 0.000072871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.031191944 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.37018 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399879 0.731601 -0.589817 2 6 0 1.734922 1.420540 0.349705 3 6 0 1.736261 -1.420507 0.348574 4 6 0 2.400763 -0.730190 -0.590259 5 1 0 2.969178 1.224224 -1.374649 6 1 0 2.970989 -1.221647 -1.375152 7 6 0 -1.146611 0.672797 -1.190560 8 1 0 -0.618745 1.449988 -1.699513 9 6 0 -1.146305 -0.671621 -1.191272 10 1 0 -0.618089 -1.448038 -1.701042 11 1 0 1.734737 -2.509378 0.368570 12 1 0 1.732104 2.509396 0.370384 13 6 0 0.939205 -0.772156 1.440222 14 1 0 -0.110658 -1.135774 1.361961 15 1 0 1.313113 -1.139720 2.418450 16 6 0 0.939288 0.770561 1.441427 17 1 0 -0.110644 1.134364 1.365279 18 1 0 1.314709 1.136586 2.419665 19 6 0 -2.702975 -0.000573 0.349996 20 1 0 -2.479809 -0.001074 1.424138 21 1 0 -3.765646 -0.000680 0.074272 22 8 0 -2.070253 1.166012 -0.252515 23 8 0 -2.069704 -1.166241 -0.253716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439781 2.841047 0.000000 4 C 1.461791 2.439778 1.341458 0.000000 5 H 1.087539 2.129631 3.388832 2.181306 0.000000 6 H 2.181305 3.388826 2.129631 1.087540 2.445871 7 C 3.597491 3.351831 3.880954 3.861683 4.156643 8 H 3.295390 3.120884 4.240337 3.886007 3.609668 9 C 3.860855 3.879848 3.352781 3.598102 4.534871 10 H 3.885071 4.239217 3.121641 3.295848 4.485086 11 H 3.444541 3.929963 1.089056 2.128017 4.301446 12 H 2.128019 1.089056 3.929965 3.444540 2.495428 13 C 2.918203 2.574939 1.499117 2.502152 4.003726 14 H 3.687726 3.311430 2.125826 3.206696 4.748054 15 H 3.705748 3.318517 2.131263 3.225372 4.766380 16 C 2.502158 1.499120 2.574931 2.918203 3.500935 17 H 3.207389 2.125888 3.312418 3.688883 4.123176 18 H 3.224685 2.131183 3.317507 3.704593 4.140262 19 C 5.240080 4.659881 4.660797 5.240664 6.053747 20 H 5.329557 4.575953 4.576775 5.330046 6.247081 21 H 6.244273 5.687880 5.688772 6.244869 6.996972 22 O 4.503839 3.860934 4.641221 4.868228 5.163182 23 O 4.867436 4.640122 3.861705 4.504273 5.688686 6 7 8 9 10 6 H 0.000000 7 C 4.536256 0.000000 8 H 4.486539 1.068504 0.000000 9 C 4.157938 1.344419 2.244517 0.000000 10 H 3.610946 2.244520 2.898027 1.068504 0.000000 11 H 2.495423 4.567197 5.049003 3.756442 3.308402 12 H 4.301443 3.754550 3.306556 4.565400 5.047326 13 C 3.500930 3.655069 4.150069 3.359199 3.570647 14 H 4.122585 3.295375 4.039424 2.794101 3.120415 15 H 4.140854 4.728680 5.234146 4.392943 4.560134 16 C 4.003725 3.359745 3.571358 3.655228 4.150026 17 H 4.749442 2.796173 3.122617 3.296988 4.040870 18 H 4.764993 4.393964 4.561151 4.729172 5.234140 19 C 6.054834 2.291071 3.263223 2.291077 3.263229 20 H 6.247961 3.011339 3.914886 3.011351 3.914902 21 H 6.998131 2.985417 3.892780 2.985417 3.892776 22 O 5.689934 1.405811 2.069135 2.260938 3.322691 23 O 5.164230 2.260938 3.322690 1.405818 2.069142 11 12 13 14 15 11 H 0.000000 12 H 5.018775 0.000000 13 C 2.190718 3.541444 0.000000 14 H 2.505813 4.203125 1.113802 0.000000 15 H 2.501147 4.205493 1.109883 1.772938 0.000000 16 C 3.541435 2.190716 1.542718 2.177801 2.177956 17 H 4.204250 2.505244 2.177756 2.270141 2.882310 18 H 4.204339 2.501675 2.177983 2.883406 2.276307 19 C 5.097816 5.096105 3.879357 3.005472 4.658876 20 H 5.016793 5.015283 3.504923 2.627601 4.083066 21 H 6.052635 6.050902 4.959498 4.038010 5.708448 22 O 5.326555 4.080515 3.959633 3.427064 4.888519 23 O 4.082282 5.324805 3.475379 2.539528 4.310989 16 17 18 19 20 16 C 0.000000 17 H 1.113781 0.000000 18 H 1.109894 1.772954 0.000000 19 C 3.879684 3.006503 4.660305 0.000000 20 H 3.505131 2.627856 4.084569 1.097080 0.000000 21 H 4.959872 4.039067 5.710013 1.097859 1.864274 22 O 3.476084 2.541324 4.312700 1.457490 2.083504 23 O 3.959639 3.428096 4.889195 1.457492 2.083505 21 22 23 21 H 0.000000 22 O 2.083823 0.000000 23 O 2.083826 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343752 0.7624892 0.7247197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0858277066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585127817197E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204416 0.000014626 0.000074588 2 6 0.000129566 -0.000021049 -0.000024885 3 6 0.000130503 0.000020782 -0.000023156 4 6 0.000205495 -0.000014878 0.000075173 5 1 0.000017032 -0.000003052 0.000020080 6 1 0.000017037 0.000003168 0.000020431 7 6 -0.000093856 0.000000969 0.000068010 8 1 -0.000007300 -0.000001457 0.000009938 9 6 -0.000093837 -0.000000377 0.000067697 10 1 -0.000007289 0.000001505 0.000009868 11 1 0.000009968 0.000002096 -0.000001307 12 1 0.000009808 -0.000002124 -0.000001592 13 6 0.000027264 -0.000007196 -0.000095246 14 1 0.000014475 0.000001614 -0.000014221 15 1 -0.000009116 0.000002310 -0.000016309 16 6 0.000027382 0.000006588 -0.000094954 17 1 0.000014026 -0.000001508 -0.000014078 18 1 -0.000008811 -0.000002236 -0.000015887 19 6 -0.000178330 -0.000000029 -0.000035998 20 1 -0.000021322 -0.000000019 -0.000007364 21 1 -0.000007713 0.000000010 -0.000006897 22 8 -0.000189751 -0.000004512 0.000003374 23 8 -0.000189644 0.000004772 0.000002734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205495 RMS 0.000064515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034380194 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.62793 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415652 0.731589 -0.585788 2 6 0 1.743781 1.420532 0.348793 3 6 0 1.745227 -1.420520 0.347754 4 6 0 2.416611 -0.730207 -0.586167 5 1 0 2.990424 1.224210 -1.366637 6 1 0 2.992388 -1.221667 -1.367007 7 6 0 -1.153204 0.672824 -1.186307 8 1 0 -0.623276 1.450002 -1.693178 9 6 0 -1.152896 -0.671598 -1.187044 10 1 0 -0.622618 -1.447984 -1.694764 11 1 0 1.743408 -2.509391 0.367595 12 1 0 1.740561 2.509390 0.369226 13 6 0 0.940865 -0.772164 1.434017 14 1 0 -0.108514 -1.135739 1.349322 15 1 0 1.308458 -1.139656 2.414689 16 6 0 0.940964 0.770555 1.435234 17 1 0 -0.108499 1.134342 1.352802 18 1 0 1.310220 1.136486 2.415878 19 6 0 -2.715960 -0.000577 0.347784 20 1 0 -2.496990 -0.001098 1.422791 21 1 0 -3.777505 -0.000678 0.067776 22 8 0 -2.080768 1.166017 -0.252155 23 8 0 -2.080214 -1.166231 -0.253397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439784 2.841052 0.000000 4 C 1.461796 2.439780 1.341453 0.000000 5 H 1.087548 2.129639 3.388841 2.181316 0.000000 6 H 2.181315 3.388835 2.129638 1.087549 2.445877 7 C 3.619504 3.362754 3.890544 3.882298 4.184041 8 H 3.313234 3.126256 4.244421 3.901243 3.635442 9 C 3.881363 3.889285 3.363868 3.620203 4.559983 10 H 3.900186 4.243153 3.127191 3.313774 4.505813 11 H 3.444533 3.929968 1.089054 2.127995 4.301440 12 H 2.127998 1.089054 3.929971 3.444532 2.495408 13 C 2.918199 2.574937 1.499110 2.502145 4.003731 14 H 3.688223 3.311582 2.126169 3.207309 4.748601 15 H 3.705442 3.318433 2.131166 3.225025 4.766056 16 C 2.502151 1.499113 2.574929 2.918198 3.500939 17 H 3.208065 2.126236 3.312664 3.689488 4.123924 18 H 3.224271 2.131079 3.317325 3.704176 4.139831 19 C 5.266980 4.680688 4.681713 5.267629 6.082940 20 H 5.357731 4.599852 4.600747 5.358264 6.276464 21 H 6.270451 5.708187 5.709195 6.271118 7.025863 22 O 4.529662 3.879831 4.657070 4.892203 5.192537 23 O 4.891321 4.655847 3.880728 4.530153 5.715320 6 7 8 9 10 6 H 0.000000 7 C 4.561544 0.000000 8 H 4.507464 1.068526 0.000000 9 C 4.185492 1.344422 2.244517 0.000000 10 H 3.636882 2.244521 2.897986 1.068526 0.000000 11 H 2.495402 4.575092 5.052206 3.766028 3.313305 12 H 4.301437 3.763845 3.311124 4.573047 5.050294 13 C 3.500934 3.652289 4.142935 3.356175 3.562370 14 H 4.123279 3.285071 4.025897 2.781962 3.102943 15 H 4.140479 4.723562 5.226137 4.387462 4.551013 16 C 4.003729 3.356720 3.563069 3.652451 4.142896 17 H 4.750120 2.784148 3.105259 3.286793 4.027453 18 H 4.764535 4.388528 4.552037 4.724104 5.226157 19 C 6.084144 2.291094 3.263286 2.291100 3.263291 20 H 6.277423 3.011200 3.914813 3.011213 3.914831 21 H 7.027152 2.985512 3.892889 2.985511 3.892884 22 O 5.716716 1.405793 2.069173 2.260928 3.322698 23 O 5.193697 2.260927 3.322697 1.405801 2.069180 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190728 3.541452 0.000000 14 H 2.506058 4.203169 1.113803 0.000000 15 H 2.501189 4.205493 1.109906 1.772804 0.000000 16 C 3.541442 2.190725 1.542719 2.177783 2.177909 17 H 4.204401 2.505434 2.177734 2.270084 2.882090 18 H 4.204229 2.501767 2.177939 2.883289 2.276144 19 C 5.116690 5.114780 3.891995 3.015037 4.665356 20 H 5.038448 5.036803 3.523282 2.645302 4.094095 21 H 6.071574 6.069626 4.972406 4.048730 5.715968 22 O 5.340135 4.097965 3.966105 3.428206 4.890301 23 O 4.099976 5.338180 3.482754 2.541110 4.313060 16 17 18 19 20 16 C 0.000000 17 H 1.113781 0.000000 18 H 1.109918 1.772822 0.000000 19 C 3.892337 3.016116 4.666910 0.000000 20 H 3.523511 2.645565 4.095750 1.097082 0.000000 21 H 4.972795 4.049835 5.717663 1.097853 1.864345 22 O 3.483466 2.542978 4.314867 1.457511 2.083469 23 O 3.966123 3.429311 4.891072 1.457512 2.083470 21 22 23 21 H 0.000000 22 O 2.083854 0.000000 23 O 2.083857 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407593 0.7571118 0.7188827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7845289147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_IRC_pm6.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585507506737E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176941 0.000014392 0.000069272 2 6 0.000115549 -0.000020757 -0.000021380 3 6 0.000116467 0.000020450 -0.000019454 4 6 0.000178092 -0.000014657 0.000069871 5 1 0.000013882 -0.000002981 0.000018813 6 1 0.000013868 0.000003121 0.000019204 7 6 -0.000087790 0.000000965 0.000053193 8 1 -0.000007035 -0.000001154 0.000007745 9 6 -0.000087775 -0.000000290 0.000052824 10 1 -0.000007022 0.000001209 0.000007661 11 1 0.000008828 0.000002062 -0.000001006 12 1 0.000008672 -0.000002098 -0.000001323 13 6 0.000027490 -0.000007054 -0.000082111 14 1 0.000014235 0.000001571 -0.000012143 15 1 -0.000007946 0.000002256 -0.000015438 16 6 0.000027580 0.000006382 -0.000081838 17 1 0.000013728 -0.000001459 -0.000012002 18 1 -0.000007626 -0.000002164 -0.000014961 19 6 -0.000152573 -0.000000048 -0.000028638 20 1 -0.000017801 -0.000000026 -0.000005945 21 1 -0.000006964 0.000000011 -0.000005318 22 8 -0.000166452 -0.000003642 0.000001882 23 8 -0.000166347 0.000003910 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178092 RMS 0.000056535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037993613 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.88568 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001374 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88568 2 -0.05308 -12.62793 3 -0.05304 -12.37018 4 -0.05299 -12.11242 5 -0.05293 -11.85465 6 -0.05287 -11.59688 7 -0.05281 -11.33912 8 -0.05273 -11.08136 9 -0.05266 -10.82362 10 -0.05257 -10.56589 11 -0.05248 -10.30817 12 -0.05238 -10.05047 13 -0.05227 -9.79278 14 -0.05215 -9.53510 15 -0.05202 -9.27743 16 -0.05187 -9.01976 17 -0.05171 -8.76208 18 -0.05152 -8.50440 19 -0.05132 -8.24671 20 -0.05109 -7.98901 21 -0.05083 -7.73131 22 -0.05054 -7.47360 23 -0.05021 -7.21589 24 -0.04983 -6.95817 25 -0.04941 -6.70046 26 -0.04893 -6.44276 27 -0.04840 -6.18505 28 -0.04779 -5.92734 29 -0.04711 -5.66963 30 -0.04634 -5.41192 31 -0.04547 -5.15421 32 -0.04451 -4.89649 33 -0.04342 -4.63876 34 -0.04221 -4.38103 35 -0.04085 -4.12330 36 -0.03935 -3.86557 37 -0.03767 -3.60783 38 -0.03582 -3.35009 39 -0.03378 -3.09234 40 -0.03154 -2.83460 41 -0.02908 -2.57687 42 -0.02641 -2.31913 43 -0.02352 -2.06141 44 -0.02042 -1.80369 45 -0.01712 -1.54599 46 -0.01366 -1.28829 47 -0.01013 -1.03062 48 -0.00665 -0.77295 49 -0.00347 -0.51530 50 -0.00102 -0.25767 51 0.00000 0.00000 52 -0.00125 0.25777 53 -0.00518 0.51548 54 -0.01137 0.77319 55 -0.01910 1.03090 56 -0.02777 1.28861 57 -0.03695 1.54632 58 -0.04635 1.80404 59 -0.05575 2.06177 60 -0.06494 2.31950 61 -0.07373 2.57723 62 -0.08192 2.83496 63 -0.08930 3.09268 64 -0.09565 3.35037 65 -0.10074 3.60797 66 -0.10439 3.86521 67 -0.10658 4.12073 68 -0.10763 4.37214 69 -0.10809 4.62593 70 -0.10821 4.85215 71 -0.10824 5.10646 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415652 0.731589 -0.585788 2 6 0 1.743781 1.420532 0.348793 3 6 0 1.745227 -1.420520 0.347754 4 6 0 2.416611 -0.730207 -0.586167 5 1 0 2.990424 1.224210 -1.366637 6 1 0 2.992388 -1.221667 -1.367007 7 6 0 -1.153204 0.672824 -1.186307 8 1 0 -0.623276 1.450002 -1.693178 9 6 0 -1.152896 -0.671598 -1.187044 10 1 0 -0.622618 -1.447984 -1.694764 11 1 0 1.743408 -2.509391 0.367595 12 1 0 1.740561 2.509390 0.369226 13 6 0 0.940865 -0.772164 1.434017 14 1 0 -0.108514 -1.135739 1.349322 15 1 0 1.308458 -1.139656 2.414689 16 6 0 0.940964 0.770555 1.435234 17 1 0 -0.108499 1.134342 1.352802 18 1 0 1.310220 1.136486 2.415878 19 6 0 -2.715960 -0.000577 0.347784 20 1 0 -2.496990 -0.001098 1.422791 21 1 0 -3.777505 -0.000678 0.067776 22 8 0 -2.080768 1.166017 -0.252155 23 8 0 -2.080214 -1.166231 -0.253397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439784 2.841052 0.000000 4 C 1.461796 2.439780 1.341453 0.000000 5 H 1.087548 2.129639 3.388841 2.181316 0.000000 6 H 2.181315 3.388835 2.129638 1.087549 2.445877 7 C 3.619504 3.362754 3.890544 3.882298 4.184041 8 H 3.313234 3.126256 4.244421 3.901243 3.635442 9 C 3.881363 3.889285 3.363868 3.620203 4.559983 10 H 3.900186 4.243153 3.127191 3.313774 4.505813 11 H 3.444533 3.929968 1.089054 2.127995 4.301440 12 H 2.127998 1.089054 3.929971 3.444532 2.495408 13 C 2.918199 2.574937 1.499110 2.502145 4.003731 14 H 3.688223 3.311582 2.126169 3.207309 4.748601 15 H 3.705442 3.318433 2.131166 3.225025 4.766056 16 C 2.502151 1.499113 2.574929 2.918198 3.500939 17 H 3.208065 2.126236 3.312664 3.689488 4.123924 18 H 3.224271 2.131079 3.317325 3.704176 4.139831 19 C 5.266980 4.680688 4.681713 5.267629 6.082940 20 H 5.357731 4.599852 4.600747 5.358264 6.276464 21 H 6.270451 5.708187 5.709195 6.271118 7.025863 22 O 4.529662 3.879831 4.657070 4.892203 5.192537 23 O 4.891321 4.655847 3.880728 4.530153 5.715320 6 7 8 9 10 6 H 0.000000 7 C 4.561544 0.000000 8 H 4.507464 1.068526 0.000000 9 C 4.185492 1.344422 2.244517 0.000000 10 H 3.636882 2.244521 2.897986 1.068526 0.000000 11 H 2.495402 4.575092 5.052206 3.766028 3.313305 12 H 4.301437 3.763845 3.311124 4.573047 5.050294 13 C 3.500934 3.652289 4.142935 3.356175 3.562370 14 H 4.123279 3.285071 4.025897 2.781962 3.102943 15 H 4.140479 4.723562 5.226137 4.387462 4.551013 16 C 4.003729 3.356720 3.563069 3.652451 4.142896 17 H 4.750120 2.784148 3.105259 3.286793 4.027453 18 H 4.764535 4.388528 4.552037 4.724104 5.226157 19 C 6.084144 2.291094 3.263286 2.291100 3.263291 20 H 6.277423 3.011200 3.914813 3.011213 3.914831 21 H 7.027152 2.985512 3.892889 2.985511 3.892884 22 O 5.716716 1.405793 2.069173 2.260928 3.322698 23 O 5.193697 2.260927 3.322697 1.405801 2.069180 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190728 3.541452 0.000000 14 H 2.506058 4.203169 1.113803 0.000000 15 H 2.501189 4.205493 1.109906 1.772804 0.000000 16 C 3.541442 2.190725 1.542719 2.177783 2.177909 17 H 4.204401 2.505434 2.177734 2.270084 2.882090 18 H 4.204229 2.501767 2.177939 2.883289 2.276144 19 C 5.116690 5.114780 3.891995 3.015037 4.665356 20 H 5.038448 5.036803 3.523282 2.645302 4.094095 21 H 6.071574 6.069626 4.972406 4.048730 5.715968 22 O 5.340135 4.097965 3.966105 3.428206 4.890301 23 O 4.099976 5.338180 3.482754 2.541110 4.313060 16 17 18 19 20 16 C 0.000000 17 H 1.113781 0.000000 18 H 1.109918 1.772822 0.000000 19 C 3.892337 3.016116 4.666910 0.000000 20 H 3.523511 2.645565 4.095750 1.097082 0.000000 21 H 4.972795 4.049835 5.717663 1.097853 1.864345 22 O 3.483466 2.542978 4.314867 1.457511 2.083469 23 O 3.966123 3.429311 4.891072 1.457512 2.083470 21 22 23 21 H 0.000000 22 O 2.083854 0.000000 23 O 2.083857 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407593 0.7571118 0.7188827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50745 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20447 0.20603 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120634 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177682 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859818 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859814 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.017760 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.808444 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.017799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.808437 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867348 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851363 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862485 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.260993 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851425 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862467 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801859 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870986 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868003 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.402987 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.403000 Mulliken charges: 1 1 C -0.177680 2 C -0.120634 3 C -0.120623 4 C -0.177682 5 H 0.140182 6 H 0.140186 7 C -0.017760 8 H 0.191556 9 C -0.017799 10 H 0.191563 11 H 0.132651 12 H 0.132652 13 C -0.261043 14 H 0.148637 15 H 0.137515 16 C -0.260993 17 H 0.148575 18 H 0.137533 19 C 0.198141 20 H 0.129014 21 H 0.131997 22 O -0.402987 23 O -0.403000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037498 2 C 0.012018 3 C 0.012028 4 C -0.037496 7 C 0.173796 9 C 0.173764 13 C 0.025108 16 C 0.025115 19 C 0.459152 22 O -0.402987 23 O -0.403000 APT charges: 1 1 C -0.177680 2 C -0.120634 3 C -0.120623 4 C -0.177682 5 H 0.140182 6 H 0.140186 7 C -0.017760 8 H 0.191556 9 C -0.017799 10 H 0.191563 11 H 0.132651 12 H 0.132652 13 C -0.261043 14 H 0.148637 15 H 0.137515 16 C -0.260993 17 H 0.148575 18 H 0.137533 19 C 0.198141 20 H 0.129014 21 H 0.131997 22 O -0.402987 23 O -0.403000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037498 2 C 0.012018 3 C 0.012028 4 C -0.037496 7 C 0.173796 9 C 0.173764 13 C 0.025108 16 C 0.025115 19 C 0.459152 22 O -0.402987 23 O -0.403000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= -0.0002 Z= 0.3675 Tot= 0.4612 N-N= 3.617845289147D+02 E-N=-6.474772229466D+02 KE=-3.714466609282D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.005 -0.001 77.619 -24.843 0.004 50.931 This type of calculation cannot be archived. IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:36:24 2018.