Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6184. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=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=1/23(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=1/23(-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 -0.6283 0.69986 -0.9968 C 1.0949 1.35486 0.1005 C 1.09358 -1.35484 0.10159 C -0.62831 -0.70093 -0.99585 H -0.36766 1.41565 -1.75304 H -0.36844 -1.41745 -1.75174 C 0.70336 0.77124 1.43407 H 1.42186 1.14323 2.19418 H -0.28805 1.16146 1.74033 C 0.70301 -0.76971 1.43484 H 1.42181 -1.14126 2.19488 H -0.28839 -1.1592 1.74208 H 0.93401 -2.42875 0.00944 H 0.93578 2.4287 0.00707 C 2.02305 -0.70393 -0.7023 H 2.6175 -1.24955 -1.42818 C 2.0236 0.70245 -0.70291 H 2.61843 1.24692 -1.42936 C -2.36138 0.00051 0.35905 H -3.40324 0.00049 0.01184 H -2.21876 0.00115 1.44733 O -1.69745 -1.16494 -0.19795 O -1.69704 1.16513 -0.19929 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= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 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 -0.628295 0.699856 -0.996802 2 6 0 1.094897 1.354864 0.100499 3 6 0 1.093584 -1.354842 0.101591 4 6 0 -0.628309 -0.700925 -0.995850 5 1 0 -0.367662 1.415647 -1.753041 6 1 0 -0.368442 -1.417452 -1.751735 7 6 0 0.703356 0.771242 1.434071 8 1 0 1.421856 1.143229 2.194181 9 1 0 -0.288054 1.161464 1.740331 10 6 0 0.703006 -0.769712 1.434839 11 1 0 1.421808 -1.141262 2.194876 12 1 0 -0.288386 -1.159201 1.742082 13 1 0 0.934013 -2.428752 0.009442 14 1 0 0.935783 2.428702 0.007069 15 6 0 2.023052 -0.703927 -0.702297 16 1 0 2.617496 -1.249548 -1.428176 17 6 0 2.023601 0.702447 -0.702914 18 1 0 2.618426 1.246924 -1.429364 19 6 0 -2.361383 0.000512 0.359051 20 1 0 -3.403243 0.000489 0.011837 21 1 0 -2.218764 0.001152 1.447331 22 8 0 -1.697448 -1.164941 -0.197952 23 8 0 -1.697037 1.165131 -0.199293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145343 0.000000 3 C 2.897088 2.709707 0.000000 4 C 1.400781 2.897877 2.144038 0.000000 5 H 1.073398 2.361860 3.640125 2.262996 0.000000 6 H 2.262839 3.641136 2.361410 1.073454 2.833099 7 C 2.772640 1.507426 2.539294 3.137694 3.423452 8 H 3.818648 2.129600 3.275218 4.216679 4.342482 9 H 2.796559 2.153835 3.305479 3.327304 3.503512 10 C 3.137654 2.539265 1.507474 2.772252 4.010574 11 H 4.216568 3.274741 2.129598 3.818063 5.032498 12 H 3.327629 3.305872 2.153910 2.796755 4.341890 13 H 3.638890 3.788129 1.089604 2.537094 4.424942 14 H 2.538308 1.089575 3.788013 3.639615 2.413138 15 C 3.014462 2.396784 1.390625 2.667564 3.363357 16 H 3.810698 3.382029 2.161847 3.320112 4.014968 17 C 2.668132 1.390544 2.396789 3.014613 2.707316 18 H 3.320782 2.161775 3.382034 3.810950 3.008314 19 C 2.308899 3.721154 3.720224 2.308964 3.230861 20 H 3.034271 4.698453 4.697492 3.034415 3.785792 21 H 2.998594 3.824505 3.823792 2.998598 3.958504 22 O 2.293189 3.773020 2.813476 1.412448 3.293337 23 O 1.412342 2.814386 3.772050 2.293218 2.060128 6 7 8 9 10 6 H 0.000000 7 C 4.011046 0.000000 8 H 5.033141 1.110128 0.000000 9 H 4.341865 1.108586 1.769210 0.000000 10 C 3.423715 1.540954 2.180066 2.192023 0.000000 11 H 4.342466 2.180062 2.284491 2.903926 1.110127 12 H 3.504263 2.192039 2.903533 2.320666 1.108584 13 H 2.412646 3.510375 4.215462 4.168822 2.199440 14 H 4.425754 2.199439 2.583054 2.471410 3.510351 15 C 2.707338 2.912351 3.487550 3.845429 2.512807 16 H 3.008107 3.992491 4.502933 4.928959 3.477408 17 C 3.363907 2.512864 2.991579 3.394686 2.912252 18 H 4.015495 3.477503 3.817409 4.301383 3.992407 19 C 3.230767 3.338011 4.357339 2.748534 3.337820 20 H 3.785599 4.413725 5.417570 3.746993 4.413550 21 H 3.958554 3.021920 3.887961 2.271522 3.021776 22 O 2.060160 3.489436 4.558509 3.339984 2.929913 23 O 3.293171 2.930002 3.931500 2.397371 3.489156 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.582963 2.471449 0.000000 14 H 4.215135 4.169162 4.857455 0.000000 15 C 2.991048 3.394850 2.160463 3.390976 0.000000 16 H 3.816792 4.301494 2.508263 4.291574 1.085342 17 C 3.486919 3.845650 3.391026 2.160412 1.406374 18 H 4.502271 4.929205 4.291620 2.508232 2.165391 19 C 4.357343 2.748641 4.108915 4.109903 4.565738 20 H 5.417598 3.747127 4.971218 4.972262 5.518230 21 H 3.888148 2.271488 4.232252 4.233027 4.807394 22 O 3.931405 2.397753 2.926571 4.459844 3.782726 23 O 4.558365 3.340023 4.458922 2.927616 4.193501 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 H 2.496472 1.085358 0.000000 19 C 5.435629 4.566023 5.436034 0.000000 20 H 6.315499 5.518537 6.315945 1.098194 0.000000 21 H 5.763870 4.807601 5.764176 1.097586 1.861084 22 O 4.487689 4.193844 5.095119 1.452358 2.076530 23 O 5.094705 3.782969 4.488094 1.452391 2.076561 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082887 2.330072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999626 1.0978167 1.0232044 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3643574272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543301769056E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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 -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -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 3.993170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823218 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823255 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.258231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862205 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857443 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870173 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.201531 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857857 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201264 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871867 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876205 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425892 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425767 Mulliken charges: 1 1 C 0.006830 2 C -0.080894 3 C -0.080632 4 C 0.006913 5 H 0.176782 6 H 0.176745 7 C -0.258231 8 H 0.137795 9 H 0.142557 10 C -0.258279 11 H 0.137799 12 H 0.142548 13 H 0.129817 14 H 0.129827 15 C -0.201531 16 H 0.142143 17 C -0.201264 18 H 0.142125 19 C 0.208680 20 H 0.128133 21 H 0.123795 22 O -0.425892 23 O -0.425767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183612 2 C 0.048933 3 C 0.049185 4 C 0.183658 7 C 0.022121 10 C 0.022068 15 C -0.059388 17 C -0.059139 19 C 0.460609 22 O -0.425892 23 O -0.425767 APT charges: 1 1 C 0.006830 2 C -0.080894 3 C -0.080632 4 C 0.006913 5 H 0.176782 6 H 0.176745 7 C -0.258231 8 H 0.137795 9 H 0.142557 10 C -0.258279 11 H 0.137799 12 H 0.142548 13 H 0.129817 14 H 0.129827 15 C -0.201531 16 H 0.142143 17 C -0.201264 18 H 0.142125 19 C 0.208680 20 H 0.128133 21 H 0.123795 22 O -0.425892 23 O -0.425767 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183612 2 C 0.048933 3 C 0.049185 4 C 0.183658 7 C 0.022121 10 C 0.022068 15 C -0.059388 17 C -0.059139 19 C 0.460609 22 O -0.425892 23 O -0.425767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0684 Y= 0.0006 Z= 0.2344 Tot= 0.2442 N-N= 3.833643574272D+02 E-N=-6.904626600591D+02 KE=-3.754906803227D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.476 -0.019 83.844 -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 -0.000061695 -0.000018633 -0.000019018 2 6 0.000049277 0.000022249 0.000041819 3 6 0.000069598 -0.000021031 0.000045938 4 6 -0.000073808 0.000020516 -0.000036334 5 1 0.000012651 0.000004584 0.000012286 6 1 0.000004951 -0.000004551 0.000015480 7 6 -0.000002575 0.000003192 -0.000017103 8 1 0.000000525 0.000001529 -0.000002284 9 1 -0.000006283 0.000003272 0.000004979 10 6 -0.000005138 -0.000004878 -0.000017787 11 1 0.000000543 -0.000001624 -0.000001379 12 1 -0.000002669 0.000000076 0.000001354 13 1 -0.000006825 0.000008020 -0.000005326 14 1 -0.000004724 -0.000005037 -0.000002469 15 6 0.000007892 -0.000032772 0.000006589 16 1 -0.000004562 -0.000000386 -0.000005309 17 6 0.000016590 0.000027047 -0.000001225 18 1 -0.000004289 -0.000000097 -0.000005038 19 6 -0.000002932 -0.000001630 0.000008401 20 1 -0.000001424 0.000000576 0.000001302 21 1 0.000004261 -0.000000865 -0.000012942 22 8 0.000009755 0.000004325 -0.000004553 23 8 0.000000880 -0.000003885 -0.000007380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073808 RMS 0.000020185 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 -0.595063 0.707045 -0.967373 2 6 0 1.097813 1.351124 0.113471 3 6 0 1.096478 -1.351077 0.114547 4 6 0 -0.595058 -0.708095 -0.966401 5 1 0 -0.364081 1.408903 -1.748234 6 1 0 -0.364866 -1.410685 -1.746927 7 6 0 0.723378 0.771371 1.454367 8 1 0 1.443636 1.144054 2.211457 9 1 0 -0.267811 1.160970 1.763535 10 6 0 0.723028 -0.769823 1.455134 11 1 0 1.443590 -1.142075 2.212143 12 1 0 -0.268139 -1.158687 1.765288 13 1 0 0.953127 -2.427855 0.027645 14 1 0 0.954872 2.427816 0.025258 15 6 0 2.044752 -0.698229 -0.685489 16 1 0 2.644916 -1.252198 -1.400409 17 6 0 2.045296 0.696763 -0.686099 18 1 0 2.645847 1.249592 -1.401605 19 6 0 -2.340824 0.000519 0.377910 20 1 0 -3.382721 0.000498 0.030645 21 1 0 -2.198882 0.001162 1.466353 22 8 0 -1.677691 -1.164586 -0.179105 23 8 0 -1.677277 1.164792 -0.180448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109240 0.000000 3 C 2.875366 2.702201 0.000000 4 C 1.415140 2.876164 2.107883 0.000000 5 H 1.075035 2.367787 3.636024 2.268544 0.000000 6 H 2.268364 3.637045 2.367312 1.075101 2.819588 7 C 2.758125 1.508083 2.537539 3.128452 3.441753 8 H 3.801610 2.136356 3.277686 4.205415 4.360864 9 H 2.787652 2.150302 3.300125 3.324613 3.521826 10 C 3.128425 2.537506 1.508142 2.757715 4.023706 11 H 4.205315 3.277197 2.136370 3.800996 5.045765 12 H 3.324947 3.300526 2.150381 2.787837 4.352764 13 H 3.635183 3.782722 1.089750 2.518448 4.428261 14 H 2.519657 1.089715 3.782599 3.635878 2.433741 15 C 3.003810 2.394761 1.401960 2.654733 3.372225 16 H 3.810987 3.385653 2.168532 3.313887 4.031936 17 C 2.655319 1.401865 2.394773 3.003942 2.727704 18 H 3.314576 2.168450 3.385667 3.811221 3.034007 19 C 2.314444 3.703820 3.702866 2.314521 3.226693 20 H 3.044058 4.680410 4.679425 3.044219 3.776269 21 H 2.998921 3.810627 3.809898 2.998932 3.960025 22 O 2.301402 3.757368 2.795894 1.414324 3.287944 23 O 1.414203 2.796825 3.756373 2.301440 2.059618 6 7 8 9 10 6 H 0.000000 7 C 4.024168 0.000000 8 H 5.046402 1.109437 0.000000 9 H 4.352721 1.108977 1.769173 0.000000 10 C 3.442007 1.541194 2.180419 2.191994 0.000000 11 H 4.360837 2.180413 2.286129 2.904163 1.109434 12 H 3.522572 2.192008 2.903766 2.319658 1.108974 13 H 2.433279 3.510465 4.215231 4.169374 2.199941 14 H 4.429044 2.199944 2.581937 2.474158 3.510440 15 C 2.727729 2.912857 3.485347 3.847375 2.516812 16 H 3.033807 3.992103 4.497852 4.931319 3.475696 17 C 3.372770 2.516869 2.992974 3.400980 2.912755 18 H 4.032457 3.475796 3.809287 4.302949 3.992020 19 C 3.226584 3.338010 4.357947 2.750270 3.337818 20 H 3.776063 4.413761 5.418246 3.748636 4.413586 21 H 3.960063 3.022080 3.889642 2.272114 3.021937 22 O 2.059645 3.490171 4.559308 3.342129 2.930875 23 O 3.287759 2.930964 3.932142 2.401184 3.489890 11 12 13 14 15 11 H 0.000000 12 H 1.769173 0.000000 13 H 2.581824 2.474203 0.000000 14 H 4.214905 4.169707 4.855672 0.000000 15 C 2.992434 3.401146 2.166059 3.386023 0.000000 16 H 3.808653 4.303054 2.506723 4.293167 1.085445 17 C 3.484707 3.847593 3.386075 2.166009 1.394992 18 H 4.497184 4.931565 4.293213 2.506700 2.160588 19 C 4.357950 2.750381 4.107287 4.108253 4.566437 20 H 5.418274 3.748775 4.969556 4.970575 5.518925 21 H 3.889832 2.272086 4.231450 4.232205 4.809158 22 O 3.932044 2.401569 2.925713 4.458419 3.785564 23 O 4.559160 3.342172 4.457516 2.926731 4.192781 16 17 18 19 20 16 H 0.000000 17 C 2.160610 0.000000 18 H 2.501790 1.085463 0.000000 19 C 5.439608 4.566719 5.440014 0.000000 20 H 6.320568 5.519229 6.321014 1.098245 0.000000 21 H 5.766421 4.809361 5.766728 1.097660 1.860843 22 O 4.492682 4.193125 5.100563 1.451717 2.075703 23 O 5.100148 3.785801 4.493086 1.451755 2.075737 21 22 23 21 H 0.000000 22 O 2.082821 0.000000 23 O 2.082801 2.329378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036704 1.1009626 1.0258834 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5219442545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.036839 0.000017 0.036622 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) = -0.668395079845E-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=8.90D-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 0.011814933 0.007572418 0.008232949 2 6 -0.014969143 -0.002716558 -0.005137813 3 6 -0.014965299 0.002723973 -0.005146778 4 6 0.011815902 -0.007569223 0.008232590 5 1 -0.001230019 -0.000750832 -0.000845285 6 1 -0.001237252 0.000751376 -0.000841381 7 6 0.000556799 0.000127350 0.000729938 8 1 0.000129010 0.000050428 -0.000125765 9 1 0.000052973 -0.000036082 0.000227387 10 6 0.000554107 -0.000129293 0.000727985 11 1 0.000129194 -0.000050876 -0.000125547 12 1 0.000056853 0.000039589 0.000223871 13 1 0.000060564 0.000079189 -0.000035087 14 1 0.000060821 -0.000076441 -0.000033264 15 6 0.002455841 0.005203011 -0.002764885 16 1 0.000571293 -0.000175676 0.000657274 17 6 0.002461320 -0.005213353 -0.002767041 18 1 0.000571773 0.000175193 0.000657074 19 6 0.000794671 -0.000002979 -0.000457746 20 1 0.000076015 0.000000523 -0.000053134 21 1 0.000016926 -0.000000771 -0.000040758 22 8 0.000114755 0.000434553 -0.000654885 23 8 0.000107964 -0.000435518 -0.000659698 ------------------------------------------------------------------- Cartesian Forces: Max 0.014969143 RMS 0.004061073 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 = 0.024429622 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.581731 0.715268 -0.957851 2 6 0 1.080963 1.347964 0.107505 3 6 0 1.079633 -1.347913 0.108576 4 6 0 -0.581732 -0.716310 -0.956881 5 1 0 -0.380196 1.401039 -1.762373 6 1 0 -0.381042 -1.402835 -1.761059 7 6 0 0.724045 0.771512 1.455234 8 1 0 1.445330 1.144755 2.209986 9 1 0 -0.267210 1.160368 1.766628 10 6 0 0.723696 -0.769964 1.455998 11 1 0 1.445275 -1.142781 2.210675 12 1 0 -0.267538 -1.158066 1.768351 13 1 0 0.954222 -2.427473 0.027389 14 1 0 0.955965 2.427439 0.025014 15 6 0 2.047444 -0.692410 -0.688518 16 1 0 2.653169 -1.255020 -1.391786 17 6 0 2.047989 0.690936 -0.689125 18 1 0 2.654111 1.252408 -1.392985 19 6 0 -2.339920 0.000516 0.377370 20 1 0 -3.381790 0.000501 0.029910 21 1 0 -2.198692 0.001155 1.465959 22 8 0 -1.677660 -1.164235 -0.179646 23 8 0 -1.677252 1.164442 -0.180994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.073606 0.000000 3 C 2.855540 2.695877 0.000000 4 C 1.431579 2.856344 2.072258 0.000000 5 H 1.076175 2.373657 3.631568 2.274336 0.000000 6 H 2.274154 3.632614 2.373209 1.076241 2.803874 7 C 2.744302 1.508662 2.536117 3.120411 3.459573 8 H 3.785318 2.143475 3.280709 4.195425 4.379254 9 H 2.778458 2.146032 3.294631 3.322401 3.539003 10 C 3.120372 2.536078 1.508728 2.743903 4.036055 11 H 4.195314 3.280222 2.143500 3.784712 5.058505 12 H 3.322691 3.295004 2.146104 2.778625 4.362078 13 H 3.634098 3.778413 1.089849 2.501204 4.431865 14 H 2.502411 1.089814 3.778300 3.634802 2.456333 15 C 2.994438 2.393922 1.414815 2.642945 3.380700 16 H 3.812467 3.390461 2.176173 3.308161 4.048862 17 C 2.643526 1.414723 2.393939 2.994572 2.748125 18 H 3.308856 2.176096 3.390477 3.812704 3.060319 19 C 2.320542 3.686582 3.685628 2.320623 3.221876 20 H 3.053996 4.662386 4.661405 3.054161 3.766079 21 H 2.999897 3.796766 3.796036 2.999912 3.960901 22 O 2.310671 3.742139 2.778394 1.416260 3.281627 23 O 1.416133 2.779328 3.741148 2.310713 2.058906 6 7 8 9 10 6 H 0.000000 7 C 4.036526 0.000000 8 H 5.059155 1.108699 0.000000 9 H 4.362057 1.109397 1.769068 0.000000 10 C 3.459830 1.541477 2.180689 2.191932 0.000000 11 H 4.379238 2.180684 2.287536 2.904182 1.108696 12 H 3.539707 2.191928 2.903781 2.318434 1.109383 13 H 2.455882 3.510730 4.214941 4.170066 2.200318 14 H 4.432678 2.200320 2.580476 2.476862 3.510705 15 C 2.748198 2.913782 3.484113 3.849435 2.521363 16 H 3.060171 3.991725 4.493390 4.933385 3.473905 17 C 3.381288 2.521427 2.995663 3.407526 2.913680 18 H 4.049437 3.474013 3.801860 4.304154 3.991641 19 C 3.221719 3.338279 4.358426 2.751621 3.338086 20 H 3.765821 4.414055 5.418776 3.749945 4.413882 21 H 3.960895 3.022575 3.891053 2.272620 3.022429 22 O 2.058887 3.491151 4.560137 3.343820 2.932113 23 O 3.281413 2.932212 3.932899 2.404469 3.490877 11 12 13 14 15 11 H 0.000000 12 H 1.769071 0.000000 13 H 2.580369 2.476901 0.000000 14 H 4.214618 4.170374 4.854912 0.000000 15 C 2.995123 3.407665 2.172119 3.381407 0.000000 16 H 3.801227 4.304229 2.505020 4.295151 1.085365 17 C 3.483478 3.849631 3.381448 2.172085 1.383347 18 H 4.492725 4.933605 4.295184 2.505018 2.155606 19 C 4.358421 2.751709 4.107187 4.108158 4.567847 20 H 5.418799 3.750069 4.969513 4.970529 5.520222 21 H 3.891232 2.272573 4.231854 4.232616 4.811702 22 O 3.932788 2.404823 2.926677 4.458474 3.789192 23 O 4.559993 3.343842 4.457570 2.927701 4.192713 16 17 18 19 20 16 H 0.000000 17 C 2.155625 0.000000 18 H 2.507428 1.085382 0.000000 19 C 5.444007 4.568132 5.444422 0.000000 20 H 6.326000 5.520526 6.326452 1.098281 0.000000 21 H 5.769336 4.811911 5.769653 1.097712 1.860634 22 O 4.498178 4.193053 5.106525 1.451034 2.074749 23 O 5.106110 3.789436 4.498596 1.451076 2.074774 21 22 23 21 H 0.000000 22 O 2.082696 0.000000 23 O 2.082689 2.328677 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065847 1.1037402 1.0281683 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6423095083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= -0.000089 0.000000 -0.000109 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106111627589E-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 0.023856494 0.014260554 0.016954746 2 6 -0.029840054 -0.005817598 -0.011126785 3 6 -0.029854224 0.005824550 -0.011144455 4 6 0.023864179 -0.014251827 0.016972942 5 1 -0.002379939 -0.001388261 -0.001830053 6 1 -0.002380192 0.001388499 -0.001828391 7 6 0.001100028 0.000215993 0.001504697 8 1 0.000277272 0.000127619 -0.000271711 9 1 0.000106018 -0.000106909 0.000497743 10 6 0.001099467 -0.000215876 0.001500740 11 1 0.000276815 -0.000128450 -0.000272368 12 1 0.000106044 0.000107629 0.000496724 13 1 0.000148490 0.000120759 -0.000051165 14 1 0.000145332 -0.000121528 -0.000052664 15 6 0.004412231 0.008961665 -0.005135384 16 1 0.001228912 -0.000414603 0.001367673 17 6 0.004408363 -0.008971871 -0.005126533 18 1 0.001229735 0.000414417 0.001367130 19 6 0.001703883 -0.000002819 -0.001015203 20 1 0.000151795 -0.000000075 -0.000119755 21 1 0.000021565 -0.000000077 -0.000054982 22 8 0.000159840 0.000854455 -0.001313149 23 8 0.000157943 -0.000856245 -0.001319798 ------------------------------------------------------------------- Cartesian Forces: Max 0.029854224 RMS 0.008090440 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 = 0.011088353 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.568229 0.723200 -0.948127 2 6 0 1.064046 1.344657 0.101108 3 6 0 1.062708 -1.344603 0.102170 4 6 0 -0.568226 -0.724237 -0.947147 5 1 0 -0.395679 1.392248 -1.775264 6 1 0 -0.396520 -1.394045 -1.773936 7 6 0 0.724660 0.771622 1.456056 8 1 0 1.447295 1.145699 2.208004 9 1 0 -0.266492 1.159613 1.770093 10 6 0 0.724310 -0.770074 1.456817 11 1 0 1.447238 -1.143730 2.208687 12 1 0 -0.266820 -1.157307 1.771809 13 1 0 0.955139 -2.426868 0.027078 14 1 0 0.956859 2.426828 0.024691 15 6 0 2.049883 -0.687510 -0.691373 16 1 0 2.661746 -1.258052 -1.382529 17 6 0 2.050425 0.686031 -0.691975 18 1 0 2.662694 1.255439 -1.383732 19 6 0 -2.338929 0.000515 0.376782 20 1 0 -3.380752 0.000501 0.029050 21 1 0 -2.198568 0.001155 1.465580 22 8 0 -1.677586 -1.163867 -0.180201 23 8 0 -1.677179 1.164073 -0.181553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.037504 0.000000 3 C 2.835293 2.689261 0.000000 4 C 1.447437 2.836102 2.036140 0.000000 5 H 1.077754 2.377779 3.625190 2.279267 0.000000 6 H 2.279073 3.626229 2.377302 1.077825 2.786294 7 C 2.730202 1.509780 2.534894 3.111998 3.475883 8 H 3.768555 2.150691 3.283907 4.184968 4.395880 9 H 2.769516 2.142448 3.289353 3.320139 3.555328 10 C 3.111958 2.534848 1.509857 2.729798 4.046772 11 H 4.184855 3.283412 2.150728 3.767938 5.069457 12 H 3.320423 3.289722 2.142527 2.769678 4.370190 13 H 3.632438 3.773824 1.090188 2.483689 4.433824 14 H 2.484878 1.090148 3.773712 3.633121 2.477812 15 C 2.985052 2.393660 1.426883 2.630830 3.388361 16 H 3.814027 3.395279 2.183745 3.302610 4.065240 17 C 2.631415 1.426785 2.393684 2.985181 2.766891 18 H 3.303315 2.183663 3.395302 3.814258 3.086366 19 C 2.326594 3.669190 3.668227 2.326680 3.216278 20 H 3.063895 4.644155 4.643166 3.064067 3.755418 21 H 3.000890 3.783046 3.782311 3.000910 3.960886 22 O 2.319786 3.726711 2.760727 1.418506 3.274330 23 O 1.418371 2.761670 3.725713 2.319833 2.057722 6 7 8 9 10 6 H 0.000000 7 C 4.047222 0.000000 8 H 5.070089 1.107953 0.000000 9 H 4.370151 1.109748 1.768906 0.000000 10 C 3.476114 1.541695 2.181094 2.191694 0.000000 11 H 4.395838 2.181087 2.289428 2.904243 1.107949 12 H 3.556006 2.191688 2.903840 2.316921 1.109733 13 H 2.477369 3.510760 4.214486 4.170532 2.200547 14 H 4.434610 2.200553 2.578503 2.479687 3.510733 15 C 2.766952 2.914915 3.482837 3.851788 2.525605 16 H 3.086209 3.991170 4.488299 4.935454 3.471839 17 C 3.388938 2.525672 2.997488 3.413820 2.914812 18 H 4.065810 3.471952 3.793389 4.305337 3.991084 19 C 3.216106 3.338415 4.358934 2.753146 3.338220 20 H 3.755150 4.414225 5.419350 3.751451 4.414050 21 H 3.960862 3.023074 3.892749 2.273251 3.022927 22 O 2.057694 3.492026 4.560976 3.345653 2.933260 23 O 3.274101 2.933362 3.933530 2.408106 3.491752 11 12 13 14 15 11 H 0.000000 12 H 1.768909 0.000000 13 H 2.578377 2.479729 0.000000 14 H 4.214166 4.170832 4.853698 0.000000 15 C 2.996943 3.413955 2.177155 3.377359 0.000000 16 H 3.792747 4.305403 2.503124 4.297121 1.085168 17 C 3.482197 3.851980 3.377400 2.177125 1.373541 18 H 4.487629 4.935669 4.297152 2.503134 2.151732 19 C 4.358925 2.753232 4.106746 4.107698 4.569026 20 H 5.419370 3.751573 4.969112 4.970106 5.521246 21 H 3.892926 2.273205 4.232074 4.232821 4.814150 22 O 3.933411 2.408454 2.927351 4.458181 3.792393 23 O 4.560831 3.345675 4.457296 2.928352 4.192764 16 17 18 19 20 16 H 0.000000 17 C 2.151751 0.000000 18 H 2.513491 1.085185 0.000000 19 C 5.448478 4.569311 5.448896 0.000000 20 H 6.331531 5.521550 6.331987 1.098323 0.000000 21 H 5.772346 4.814358 5.772666 1.097808 1.860424 22 O 4.503806 4.193102 5.112686 1.450306 2.073719 23 O 5.112269 3.792636 4.504229 1.450351 2.073744 21 22 23 21 H 0.000000 22 O 2.082617 0.000000 23 O 2.082611 2.327940 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096752 1.1066431 1.0304778 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7780428335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.168034464849E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=9.12D-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 0.032999616 0.018538874 0.023797706 2 6 -0.040915039 -0.008409332 -0.016309293 3 6 -0.040930069 0.008414999 -0.016331498 4 6 0.033005648 -0.018523752 0.023822022 5 1 -0.003056570 -0.001979535 -0.002303701 6 1 -0.003054088 0.001979291 -0.002300703 7 6 0.001358622 0.000226566 0.001894951 8 1 0.000444451 0.000223525 -0.000488035 9 1 0.000163179 -0.000169715 0.000772445 10 6 0.001357198 -0.000226938 0.001888511 11 1 0.000443979 -0.000224866 -0.000489261 12 1 0.000163468 0.000170451 0.000771450 13 1 0.000136408 0.000188128 -0.000091119 14 1 0.000131521 -0.000189026 -0.000093716 15 6 0.005345125 0.010189771 -0.006522534 16 1 0.001745864 -0.000624596 0.001978919 17 6 0.005342381 -0.010202692 -0.006511661 18 1 0.001747186 0.000624490 0.001978217 19 6 0.002563059 -0.000002806 -0.001511566 20 1 0.000222678 -0.000000243 -0.000186222 21 1 0.000025751 0.000000059 -0.000079357 22 8 0.000380914 0.001217882 -0.001839578 23 8 0.000378719 -0.001220535 -0.001845978 ------------------------------------------------------------------- Cartesian Forces: Max 0.040930069 RMS 0.011070710 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 = 0.000017991 at pt 19 Maximum DWI gradient std dev = 0.006550497 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.554510 0.730633 -0.938112 2 6 0 1.047081 1.341088 0.094156 3 6 0 1.045739 -1.341032 0.095209 4 6 0 -0.554507 -0.731662 -0.937122 5 1 0 -0.410039 1.382652 -1.786464 6 1 0 -0.410864 -1.384452 -1.785120 7 6 0 0.725181 0.771698 1.456783 8 1 0 1.449700 1.146925 2.205237 9 1 0 -0.265613 1.158752 1.774133 10 6 0 0.724830 -0.770150 1.457542 11 1 0 1.449640 -1.144964 2.205914 12 1 0 -0.265938 -1.156442 1.775845 13 1 0 0.955504 -2.425930 0.026526 14 1 0 0.957199 2.425885 0.024126 15 6 0 2.051949 -0.683607 -0.693964 16 1 0 2.670544 -1.261313 -1.372597 17 6 0 2.052491 0.682122 -0.694562 18 1 0 2.671499 1.258700 -1.373803 19 6 0 -2.337816 0.000514 0.376132 20 1 0 -3.379598 0.000499 0.028077 21 1 0 -2.198440 0.001155 1.465170 22 8 0 -1.677427 -1.163478 -0.180780 23 8 0 -1.677020 1.163683 -0.182133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000832 0.000000 3 C 2.814311 2.682121 0.000000 4 C 1.462296 2.815123 1.999457 0.000000 5 H 1.079677 2.379424 3.616413 2.283108 0.000000 6 H 2.282902 3.617437 2.378911 1.079754 2.767105 7 C 2.715662 1.511482 2.533825 3.102979 3.490078 8 H 3.751107 2.157884 3.287147 4.173770 4.409975 9 H 2.760981 2.139798 3.284410 3.317835 3.570552 10 C 3.102937 2.533771 1.511568 2.715253 4.055375 11 H 4.173654 3.286644 2.157928 3.750480 5.078025 12 H 3.318115 3.284776 2.139885 2.761141 4.376963 13 H 3.629678 3.768738 1.090809 2.465622 4.433615 14 H 2.466789 1.090765 3.768628 3.630339 2.497180 15 C 2.975453 2.393802 1.437866 2.618215 3.394757 16 H 3.815443 3.399925 2.191073 3.297138 4.080665 17 C 2.618803 1.437762 2.393834 2.975578 2.783352 18 H 3.297851 2.190987 3.399955 3.815671 3.111515 19 C 2.332486 3.651600 3.650631 2.332576 3.209900 20 H 3.073717 4.625693 4.624697 3.073892 3.744488 21 H 3.001734 3.769418 3.768681 3.001757 3.959803 22 O 2.328551 3.710982 2.742869 1.421080 3.266080 23 O 1.420938 2.743818 3.709978 2.328601 2.055984 6 7 8 9 10 6 H 0.000000 7 C 4.055801 0.000000 8 H 5.078634 1.107207 0.000000 9 H 4.376901 1.110042 1.768697 0.000000 10 C 3.490276 1.541849 2.181665 2.191317 0.000000 11 H 4.409897 2.181658 2.291889 2.904416 1.107202 12 H 3.571199 2.191310 2.904013 2.315194 1.110027 13 H 2.496738 3.510486 4.213824 4.170755 2.200596 14 H 4.434370 2.200608 2.575955 2.482624 3.510459 15 C 2.783389 2.916152 3.481224 3.854463 2.529370 16 H 3.111336 3.990359 4.482295 4.937574 3.469399 17 C 3.395315 2.529439 2.998038 3.419830 2.916047 18 H 4.081224 3.469517 3.783492 4.306520 3.990272 19 C 3.209717 3.338335 4.359491 2.754986 3.338138 20 H 3.744217 4.414200 5.420004 3.753287 4.414023 21 H 3.959763 3.023469 3.894794 2.274051 3.023323 22 O 2.055947 3.492713 4.561794 3.347783 2.934219 23 O 3.265841 2.934326 3.933980 2.412275 3.492439 11 12 13 14 15 11 H 0.000000 12 H 1.768701 0.000000 13 H 2.575807 2.482667 0.000000 14 H 4.213509 4.171049 4.851816 0.000000 15 C 2.997485 3.419960 2.181052 3.373881 0.000000 16 H 3.782841 4.306577 2.501048 4.299048 1.084871 17 C 3.480580 3.854652 3.373921 2.181029 1.365730 18 H 4.481619 4.937785 4.299077 2.501070 2.149088 19 C 4.359477 2.755071 4.105582 4.106514 4.569810 20 H 5.420019 3.753409 4.967964 4.968936 5.521871 21 H 3.894969 2.274008 4.231761 4.232491 4.816282 22 O 3.933853 2.412618 2.927300 4.457216 3.794981 23 O 4.561647 3.347806 4.456349 2.928277 4.192812 16 17 18 19 20 16 H 0.000000 17 C 2.149107 0.000000 18 H 2.520013 1.084887 0.000000 19 C 5.452882 4.570095 5.453305 0.000000 20 H 6.337056 5.522175 6.337516 1.098387 0.000000 21 H 5.775271 4.816490 5.775595 1.097920 1.860207 22 O 4.509418 4.193149 5.118926 1.449532 2.072644 23 O 5.118508 3.795226 4.509848 1.449577 2.072669 21 22 23 21 H 0.000000 22 O 2.082541 0.000000 23 O 2.082536 2.327162 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131454 1.1097614 1.0328851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9398124528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.245339720413E-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 0.039055652 0.020281395 0.028613800 2 6 -0.047945405 -0.010483305 -0.020472027 3 6 -0.047952519 0.010484922 -0.020493241 4 6 0.039053180 -0.020258652 0.028637091 5 1 -0.003256310 -0.002446926 -0.002311490 6 1 -0.003251441 0.002446031 -0.002307346 7 6 0.001310288 0.000175076 0.001888652 8 1 0.000628072 0.000324563 -0.000764744 9 1 0.000232857 -0.000214613 0.001035647 10 6 0.001308055 -0.000176079 0.001879704 11 1 0.000627484 -0.000326455 -0.000766355 12 1 0.000233371 0.000215387 0.001034465 13 1 0.000010272 0.000290425 -0.000164756 14 1 0.000004345 -0.000291419 -0.000167913 15 6 0.005249064 0.009497561 -0.006921660 16 1 0.002085058 -0.000783618 0.002461495 17 6 0.005249556 -0.009511851 -0.006911052 18 1 0.002086887 0.000783597 0.002460808 19 6 0.003340055 -0.000002498 -0.001931278 20 1 0.000287240 -0.000000369 -0.000243691 21 1 0.000032702 0.000000117 -0.000101214 22 8 0.000807532 0.001494767 -0.002224712 23 8 0.000804006 -0.001498057 -0.002230182 ------------------------------------------------------------------- Cartesian Forces: Max 0.047952519 RMS 0.012972424 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 = 0.000015303 at pt 45 Maximum DWI gradient std dev = 0.004548079 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.540636 0.737526 -0.927825 2 6 0 1.030108 1.337269 0.086693 3 6 0 1.028766 -1.337213 0.087740 4 6 0 -0.540635 -0.738546 -0.926828 5 1 0 -0.422932 1.372426 -1.795773 6 1 0 -0.423734 -1.374230 -1.794410 7 6 0 0.725589 0.771743 1.457377 8 1 0 1.452608 1.148418 2.201577 9 1 0 -0.264530 1.157843 1.778770 10 6 0 0.725238 -0.770196 1.458132 11 1 0 1.452546 -1.146465 2.202248 12 1 0 -0.264853 -1.155530 1.780476 13 1 0 0.955148 -2.424627 0.025677 14 1 0 0.956818 2.424577 0.023264 15 6 0 2.053625 -0.680573 -0.696282 16 1 0 2.679451 -1.264766 -1.362003 17 6 0 2.054168 0.679083 -0.696877 18 1 0 2.680414 1.262152 -1.363212 19 6 0 -2.336572 0.000513 0.375422 20 1 0 -3.378321 0.000497 0.026999 21 1 0 -2.198289 0.001156 1.464723 22 8 0 -1.677154 -1.163072 -0.181378 23 8 0 -1.676748 1.163276 -0.182732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.963715 0.000000 3 C 2.792657 2.674482 0.000000 4 C 1.476072 2.793469 1.962338 0.000000 5 H 1.081797 2.378285 3.605161 2.285852 0.000000 6 H 2.285640 3.606166 2.377733 1.081877 2.746656 7 C 2.700683 1.513713 2.532887 3.093337 3.501843 8 H 3.732963 2.164926 3.290336 4.161800 4.421158 9 H 2.752918 2.138084 3.279863 3.315537 3.584479 10 C 3.093292 2.532824 1.513807 2.700273 4.061652 11 H 4.161676 3.289826 2.164975 3.732330 5.083935 12 H 3.315812 3.280224 2.138180 2.753076 4.382363 13 H 3.625706 3.763137 1.091669 2.446937 4.431071 14 H 2.448077 1.091620 3.763030 3.626347 2.513886 15 C 2.965604 2.394227 1.447827 2.605130 3.399561 16 H 3.816627 3.404355 2.198127 3.291692 4.094840 17 C 2.605717 1.447719 2.394268 2.965730 2.797199 18 H 3.292409 2.198039 3.404394 3.816855 3.135287 19 C 2.338167 3.633843 3.632873 2.338258 3.202850 20 H 3.083400 4.607035 4.606037 3.083575 3.733498 21 H 3.002389 3.755890 3.755156 3.002414 3.957664 22 O 2.336906 3.694974 2.724840 1.423936 3.257007 23 O 1.423790 2.725791 3.693969 2.336956 2.053703 6 7 8 9 10 6 H 0.000000 7 C 4.062052 0.000000 8 H 5.084518 1.106469 0.000000 9 H 4.382277 1.110271 1.768451 0.000000 10 C 3.502003 1.541939 2.182397 2.190841 0.000000 11 H 4.421038 2.182389 2.294883 2.904740 1.106464 12 H 3.585092 2.190833 2.904337 2.313373 1.110256 13 H 2.513437 3.509878 4.212916 4.170736 2.200438 14 H 4.431794 2.200457 2.572827 2.485580 3.509851 15 C 2.797205 2.917388 3.479083 3.857395 2.532617 16 H 3.135078 3.989216 4.475232 4.939687 3.466513 17 C 3.400098 2.532690 2.997196 3.425551 2.917281 18 H 4.095385 3.466636 3.772024 4.307624 3.989127 19 C 3.202661 3.338001 4.360093 2.757200 3.337803 20 H 3.733228 4.413942 5.420737 3.755509 4.413763 21 H 3.957610 3.023727 3.897206 2.275077 3.023580 22 O 2.053660 3.493166 4.562552 3.350274 2.934933 23 O 3.256760 2.935044 3.934212 2.416998 3.492891 11 12 13 14 15 11 H 0.000000 12 H 1.768455 0.000000 13 H 2.572656 2.485624 0.000000 14 H 4.212607 4.171024 4.849205 0.000000 15 C 2.996636 3.425676 2.183942 3.370859 0.000000 16 H 3.771362 4.307671 2.498831 4.300892 1.084492 17 C 3.478433 3.857582 3.370896 2.183925 1.359655 18 H 4.474550 4.939895 4.300918 2.498866 2.147519 19 C 4.360076 2.757287 4.103540 4.104451 4.570149 20 H 5.420748 3.755631 4.965902 4.966851 5.522050 21 H 3.897380 2.275037 4.230773 4.231486 4.818036 22 O 3.934078 2.417338 2.926329 4.455437 3.796926 23 O 4.562403 3.350298 4.454589 2.927283 4.192756 16 17 18 19 20 16 H 0.000000 17 C 2.147537 0.000000 18 H 2.526918 1.084508 0.000000 19 C 5.457110 4.570435 5.457539 0.000000 20 H 6.342461 5.522355 6.342927 1.098472 0.000000 21 H 5.778000 4.818245 5.778328 1.098044 1.859981 22 O 4.514889 4.193094 5.125119 1.448720 2.071542 23 O 5.124699 3.797173 4.515326 1.448766 2.071567 21 22 23 21 H 0.000000 22 O 2.082465 0.000000 23 O 2.082460 2.326349 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170588 1.1131174 1.0354107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1311717517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000009 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) = -0.331992851471E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.042713883 0.020324665 0.031842711 2 6 -0.051990900 -0.012074274 -0.023641193 3 6 -0.051984081 0.012069576 -0.023656745 4 6 0.042698704 -0.020293461 0.031860159 5 1 -0.003112845 -0.002769547 -0.002035858 6 1 -0.003106165 0.002767990 -0.002031228 7 6 0.001066365 0.000095861 0.001582490 8 1 0.000815850 0.000416637 -0.001069993 9 1 0.000310776 -0.000236640 0.001273914 10 6 0.001063574 -0.000097644 0.001571516 11 1 0.000815027 -0.000419053 -0.001071764 12 1 0.000311438 0.000237411 0.001272387 13 1 -0.000192294 0.000404697 -0.000260620 14 1 -0.000198841 -0.000405758 -0.000264046 15 6 0.004513473 0.007971403 -0.006689208 16 1 0.002279113 -0.000895604 0.002835927 17 6 0.004517327 -0.007985958 -0.006679623 18 1 0.002281386 0.000895693 0.002835381 19 6 0.004030194 -0.000002045 -0.002270978 20 1 0.000344830 -0.000000448 -0.000291375 21 1 0.000043544 0.000000131 -0.000120104 22 8 0.001392293 0.001692391 -0.002493741 23 8 0.001387349 -0.001696023 -0.002498008 ------------------------------------------------------------------- Cartesian Forces: Max 0.051990900 RMS 0.014093117 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 = 0.003263226 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.526672 0.743871 -0.917292 2 6 0 1.013155 1.333227 0.078784 3 6 0 1.011818 -1.333174 0.079827 4 6 0 -0.526679 -0.744880 -0.916291 5 1 0 -0.434119 1.361760 -1.803146 6 1 0 -0.434894 -1.363571 -1.801764 7 6 0 0.725879 0.771759 1.457805 8 1 0 1.456060 1.150147 2.196955 9 1 0 -0.263207 1.156944 1.783994 10 6 0 0.725526 -0.770213 1.458557 11 1 0 1.455993 -1.148204 2.197618 12 1 0 -0.263527 -1.154629 1.785693 13 1 0 0.953963 -2.422959 0.024489 14 1 0 0.955608 2.422905 0.022062 15 6 0 2.054910 -0.678251 -0.698332 16 1 0 2.688374 -1.268371 -1.350746 17 6 0 2.055454 0.676756 -0.698924 18 1 0 2.689347 1.265759 -1.351957 19 6 0 -2.335191 0.000512 0.374655 20 1 0 -3.376910 0.000496 0.025816 21 1 0 -2.198097 0.001156 1.464237 22 8 0 -1.676743 -1.162650 -0.181996 23 8 0 -1.676339 1.162854 -0.183351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.926286 0.000000 3 C 2.770435 2.666401 0.000000 4 C 1.488751 2.771243 1.924919 0.000000 5 H 1.084016 2.374252 3.591516 2.287577 0.000000 6 H 2.287362 3.592496 2.373665 1.084097 2.725332 7 C 2.685284 1.516402 2.532060 3.083087 3.511053 8 H 3.714138 2.171712 3.293397 4.149057 4.429262 9 H 2.745358 2.137269 3.275753 3.313290 3.597045 10 C 3.083035 2.531988 1.516504 2.684876 4.065561 11 H 4.148925 3.292881 2.171761 3.713501 5.087097 12 H 3.313559 3.276108 2.137373 2.745517 4.386466 13 H 3.620503 3.757045 1.092722 2.427616 4.426186 14 H 2.428723 1.092669 3.756943 3.621124 2.527598 15 C 2.955493 2.394828 1.456879 2.591629 3.402576 16 H 3.817528 3.408552 2.204899 3.286238 4.107581 17 C 2.592212 1.456767 2.394879 2.955622 2.808293 18 H 3.286956 2.204811 3.408601 3.817760 3.157345 19 C 2.343598 3.615949 3.614984 2.343687 3.195291 20 H 3.092881 4.588208 4.587213 3.093052 3.722655 21 H 3.002826 3.742464 3.741735 3.002852 3.954573 22 O 2.344812 3.678717 2.706656 1.427014 3.247289 23 O 1.426867 2.707604 3.677717 2.344859 2.050953 6 7 8 9 10 6 H 0.000000 7 C 4.065935 0.000000 8 H 5.087656 1.105750 0.000000 9 H 4.386358 1.110431 1.768180 0.000000 10 C 3.511174 1.541972 2.183275 2.190305 0.000000 11 H 4.429097 2.183266 2.298351 2.905244 1.105745 12 H 3.597621 2.190298 2.904842 2.311574 1.110415 13 H 2.527139 3.508937 4.211744 4.170500 2.200069 14 H 4.426877 2.200094 2.569148 2.488487 3.508910 15 C 2.808264 2.918523 3.476254 3.860511 2.535327 16 H 3.157101 3.987666 4.466991 4.941719 3.463108 17 C 3.403090 2.535404 2.994909 3.430983 2.918415 18 H 4.108112 3.463236 3.758874 4.308550 3.987575 19 C 3.195099 3.337392 4.360736 2.759835 3.337192 20 H 3.722390 4.413424 5.421544 3.758152 4.413244 21 H 3.954507 3.023823 3.899989 2.276377 3.023676 22 O 2.050904 3.493348 4.563210 3.353166 2.935357 23 O 3.247040 2.935472 3.934201 2.422276 3.493074 11 12 13 14 15 11 H 0.000000 12 H 1.768184 0.000000 13 H 2.568954 2.488531 0.000000 14 H 4.211442 4.170783 4.845864 0.000000 15 C 2.994342 3.431103 2.185992 3.368174 0.000000 16 H 3.758203 4.308586 2.496503 4.302627 1.084050 17 C 3.475599 3.860695 3.368210 2.185982 1.355007 18 H 4.466303 4.941922 4.302650 2.496551 2.146837 19 C 4.360713 2.759922 4.100532 4.101422 4.570011 20 H 5.421549 3.758275 4.962822 4.963748 5.521752 21 H 3.900161 2.276342 4.229030 4.229727 4.819374 22 O 3.934058 2.422611 2.924317 4.452765 3.798220 23 O 4.563059 3.353192 4.451936 2.925246 4.192503 16 17 18 19 20 16 H 0.000000 17 C 2.146854 0.000000 18 H 2.534130 1.084065 0.000000 19 C 5.461070 4.570299 5.461503 0.000000 20 H 6.347647 5.522060 6.348120 1.098575 0.000000 21 H 5.780435 4.819584 5.780768 1.098172 1.859745 22 O 4.520111 4.192842 5.131152 1.447882 2.070426 23 O 5.130729 3.798471 4.520557 1.447928 2.070452 21 22 23 21 H 0.000000 22 O 2.082388 0.000000 23 O 2.082383 2.325504 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214490 1.1167225 1.0380672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3540750924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.423822686105E-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= 5 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 0.044571515 0.019400665 0.033857045 2 6 -0.053959066 -0.013193309 -0.025866359 3 6 -0.053933885 0.013180694 -0.025872486 4 6 0.044541078 -0.019360498 0.033865353 5 1 -0.002754519 -0.002957759 -0.001624613 6 1 -0.002746785 0.002955707 -0.001620186 7 6 0.000727609 0.000012020 0.001072733 8 1 0.000996352 0.000490967 -0.001377237 9 1 0.000393041 -0.000235803 0.001476777 10 6 0.000724607 -0.000014721 0.001060516 11 1 0.000995185 -0.000493826 -0.001378917 12 1 0.000393775 0.000236527 0.001474781 13 1 -0.000432075 0.000512031 -0.000365696 14 1 -0.000439007 -0.000513227 -0.000369241 15 6 0.003467963 0.006322962 -0.006123036 16 1 0.002364673 -0.000967998 0.003125820 17 6 0.003474329 -0.006337156 -0.006114558 18 1 0.002367285 0.000968235 0.003125513 19 6 0.004633122 -0.000001522 -0.002532565 20 1 0.000396045 -0.000000473 -0.000330624 21 1 0.000058050 0.000000112 -0.000135967 22 8 0.002083348 0.001824436 -0.002672052 23 8 0.002077361 -0.001828065 -0.002675002 ------------------------------------------------------------------- Cartesian Forces: Max 0.053959066 RMS 0.014667593 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 = 0.000007976 at pt 45 Maximum DWI gradient std dev = 0.002428759 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.512687 0.749688 -0.906542 2 6 0 0.996241 1.329002 0.070504 3 6 0 0.994915 -1.328954 0.071547 4 6 0 -0.512705 -0.750683 -0.905541 5 1 0 -0.443475 1.350828 -1.808667 6 1 0 -0.444220 -1.352647 -1.807270 7 6 0 0.726050 0.771750 1.458043 8 1 0 1.460076 1.152072 2.191331 9 1 0 -0.261611 1.156108 1.789776 10 6 0 0.725696 -0.770204 1.458790 11 1 0 1.460004 -1.150140 2.191989 12 1 0 -0.261929 -1.153790 1.791467 13 1 0 0.951899 -2.420955 0.022938 14 1 0 0.953518 2.420896 0.020497 15 6 0 2.055813 -0.676485 -0.700126 16 1 0 2.697246 -1.272099 -1.338811 17 6 0 2.056359 0.674986 -0.700716 18 1 0 2.698229 1.269487 -1.340022 19 6 0 -2.333668 0.000512 0.373837 20 1 0 -3.375354 0.000494 0.024530 21 1 0 -2.197850 0.001156 1.463709 22 8 0 -1.676172 -1.162215 -0.182633 23 8 0 -1.675769 1.162417 -0.183988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.888673 0.000000 3 C 2.747776 2.657956 0.000000 4 C 1.500371 2.748576 1.887330 0.000000 5 H 1.086273 2.367391 3.575668 2.288401 0.000000 6 H 2.288189 3.576619 2.366775 1.086355 2.703476 7 C 2.669498 1.519473 2.531327 3.072270 3.517743 8 H 3.694662 2.178154 3.296263 4.135572 4.434298 9 H 2.738312 2.137284 3.272110 3.311138 3.608294 10 C 3.072208 2.531245 1.519580 2.669097 4.067188 11 H 4.135427 3.295743 2.178201 3.694028 5.087566 12 H 3.311399 3.272455 2.137397 2.738474 4.389424 13 H 3.614128 3.750521 1.093929 2.407685 4.419072 14 H 2.408754 1.093873 3.750425 3.614729 2.538203 15 C 2.945126 2.395525 1.465162 2.577787 3.403718 16 H 3.818134 3.412523 2.211396 3.280760 4.118815 17 C 2.578360 1.465048 2.395585 2.945263 2.816645 18 H 3.281475 2.211309 3.412580 3.818371 3.177506 19 C 2.348746 3.597943 3.596988 2.348831 3.187398 20 H 3.102104 4.569233 4.568248 3.102266 3.712133 21 H 3.003026 3.729130 3.728412 3.003052 3.950683 22 O 2.352257 3.662244 2.688329 1.430248 3.237115 23 O 1.430102 2.689267 3.661254 2.352298 2.047836 6 7 8 9 10 6 H 0.000000 7 C 4.067538 0.000000 8 H 5.088101 1.105057 0.000000 9 H 4.389298 1.110519 1.767900 0.000000 10 C 3.517825 1.541955 2.184279 2.189751 0.000000 11 H 4.434090 2.184269 2.302213 2.905945 1.105052 12 H 3.608834 2.189744 2.905545 2.309899 1.110503 13 H 2.537734 3.507691 4.210308 4.170097 2.199504 14 H 4.419732 2.199536 2.564962 2.491299 3.507664 15 C 2.816581 2.919477 3.472614 3.863737 2.537501 16 H 3.177224 3.985639 4.457476 4.943590 3.459115 17 C 3.404212 2.537582 2.991170 3.436134 2.919367 18 H 4.119332 3.459249 3.743964 4.309193 3.985546 19 C 3.187205 3.336493 4.361407 2.762916 3.336291 20 H 3.711876 4.412630 5.422411 3.761241 4.412447 21 H 3.950608 3.023745 3.903135 2.277993 3.023598 22 O 2.047783 3.493237 4.563735 3.356486 2.935458 23 O 3.236867 2.935578 3.933926 2.428091 3.492962 11 12 13 14 15 11 H 0.000000 12 H 1.767904 0.000000 13 H 2.564746 2.491342 0.000000 14 H 4.210012 4.170374 4.841851 0.000000 15 C 2.990597 3.436246 2.187378 3.365727 0.000000 16 H 3.743286 4.309218 2.494086 4.304244 1.083564 17 C 3.471954 3.863917 3.365763 2.187374 1.351472 18 H 4.456781 4.943787 4.304264 2.494148 2.146852 19 C 4.361379 2.763004 4.096533 4.097401 4.569383 20 H 5.422410 3.761363 4.958683 4.959586 5.520960 21 H 3.903303 2.277963 4.226508 4.227188 4.820273 22 O 3.933774 2.428420 2.921206 4.449181 3.798874 23 O 4.563580 3.356514 4.448372 2.922111 4.191976 16 17 18 19 20 16 H 0.000000 17 C 2.146868 0.000000 18 H 2.541586 1.083578 0.000000 19 C 5.464686 4.569673 5.465126 0.000000 20 H 6.352532 5.521270 6.353011 1.098692 0.000000 21 H 5.782496 4.820485 5.782833 1.098303 1.859503 22 O 4.524998 4.192315 5.136936 1.447029 2.069306 23 O 5.136511 3.799129 4.525455 1.447074 2.069331 21 22 23 21 H 0.000000 22 O 2.082311 0.000000 23 O 2.082306 2.324632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263207 1.1205794 1.0408596 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6090345662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.517880966040E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.045012335 0.017953145 0.034884705 2 6 -0.054399055 -0.013851764 -0.027200641 3 6 -0.054352117 0.013830049 -0.027194328 4 6 0.044965095 -0.017903797 0.034881489 5 1 -0.002279312 -0.003031822 -0.001174829 6 1 -0.002271315 0.003029571 -0.001171206 7 6 0.000361620 -0.000064391 0.000438418 8 1 0.001161155 0.000543351 -0.001668189 9 1 0.000476404 -0.000215111 0.001638766 10 6 0.000358815 0.000060658 0.000425915 11 1 0.001159557 -0.000546544 -0.001669511 12 1 0.000477130 0.000215752 0.001636209 13 1 -0.000679052 0.000600051 -0.000470158 14 1 -0.000686251 -0.000601490 -0.000473761 15 6 0.002306939 0.004860118 -0.005397218 16 1 0.002369202 -0.001007731 0.003347509 17 6 0.002314521 -0.004873646 -0.005389705 18 1 0.002372013 0.001008156 0.003347522 19 6 0.005151143 -0.000000953 -0.002721762 20 1 0.000441639 -0.000000441 -0.000362856 21 1 0.000075590 0.000000067 -0.000148945 22 8 0.002835196 0.001900873 -0.002777918 23 8 0.002828748 -0.001904102 -0.002779506 ------------------------------------------------------------------- Cartesian Forces: Max 0.054399055 RMS 0.014829644 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 = 0.001907251 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.498742 0.755010 -0.895605 2 6 0 0.979376 1.324638 0.061932 3 6 0 0.978068 -1.324598 0.062979 4 6 0 -0.498778 -0.755988 -0.894606 5 1 0 -0.450972 1.339760 -1.812499 6 1 0 -0.451689 -1.341587 -1.811089 7 6 0 0.726108 0.771719 1.458071 8 1 0 1.464672 1.154152 2.184679 9 1 0 -0.259712 1.155380 1.796088 10 6 0 0.725754 -0.770174 1.458815 11 1 0 1.464594 -1.152233 2.185334 12 1 0 -0.260027 -1.153059 1.797768 13 1 0 0.948940 -2.418662 0.021011 14 1 0 0.950531 2.418596 0.018557 15 6 0 2.056348 -0.675141 -0.701682 16 1 0 2.706023 -1.275926 -1.326157 17 6 0 2.056897 0.673638 -0.702269 18 1 0 2.707016 1.273316 -1.327368 19 6 0 -2.331996 0.000512 0.372969 20 1 0 -3.373638 0.000492 0.023134 21 1 0 -2.197533 0.001157 1.463138 22 8 0 -1.675422 -1.161767 -0.183287 23 8 0 -1.675021 1.161969 -0.184642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.850996 0.000000 3 C 2.724816 2.649236 0.000000 4 C 1.510998 2.725603 1.849692 0.000000 5 H 1.088536 2.357884 3.557861 2.288444 0.000000 6 H 2.288240 3.558779 2.357250 1.088616 2.681348 7 C 2.653362 1.522849 2.530673 3.060935 3.522047 8 H 3.674570 2.184178 3.298878 4.121380 4.436392 9 H 2.731783 2.138056 3.268953 3.309126 3.618352 10 C 3.060861 2.530582 1.522959 2.652974 4.066694 11 H 4.121219 3.298357 2.184217 3.673945 5.085478 12 H 3.309376 3.269285 2.138176 2.731950 4.391428 13 H 3.606683 3.743647 1.095256 2.387201 4.409904 14 H 2.388222 1.095198 3.743559 3.607264 2.545754 15 C 2.934523 2.396266 1.472817 2.563675 3.402998 16 H 3.818455 3.416290 2.217633 3.275259 4.128554 17 C 2.564233 1.472704 2.396335 2.934672 2.822364 18 H 3.275965 2.217550 3.416356 3.818701 3.195725 19 C 2.353585 3.579837 3.578901 2.353662 3.179325 20 H 3.111014 4.550121 4.549154 3.111162 3.702049 21 H 3.002974 3.715876 3.715173 3.002998 3.946155 22 O 2.359238 3.645585 2.669863 1.433570 3.226647 23 O 1.433428 2.670783 3.644614 2.359270 2.044462 6 7 8 9 10 6 H 0.000000 7 C 4.067023 0.000000 8 H 5.085993 1.104397 0.000000 9 H 4.391290 1.110537 1.767627 0.000000 10 C 3.522096 1.541893 2.185386 2.189213 0.000000 11 H 4.436146 2.185374 2.306385 2.906857 1.104392 12 H 3.618858 2.189206 2.906460 2.308439 1.110520 13 H 2.545279 3.506184 4.208615 4.169593 2.198773 14 H 4.410534 2.198812 2.560322 2.493997 3.506156 15 C 2.822266 2.920184 3.468065 3.867013 2.539145 16 H 3.195405 3.983069 4.446595 4.945224 3.454464 17 C 3.403471 2.539230 2.985983 3.441008 2.920072 18 H 4.129059 3.454601 3.727210 4.309450 3.982973 19 C 3.179134 3.335297 4.362095 2.766468 3.335094 20 H 3.701803 4.411548 5.423325 3.764793 4.411363 21 H 3.946074 3.023486 3.906631 2.279964 3.023338 22 O 2.044407 3.492816 4.564092 3.360257 2.935215 23 O 3.226401 2.935340 3.933372 2.434427 3.492542 11 12 13 14 15 11 H 0.000000 12 H 1.767633 0.000000 13 H 2.560085 2.494037 0.000000 14 H 4.208325 4.169864 4.837259 0.000000 15 C 2.985406 3.441112 2.188265 3.363449 0.000000 16 H 3.726528 4.309462 2.491595 4.305753 1.083046 17 C 3.467401 3.867188 3.363483 2.188268 1.348779 18 H 4.445894 4.945414 4.305771 2.491670 2.147402 19 C 4.362061 2.766556 4.091554 4.092398 4.568254 20 H 5.423318 3.764915 4.953483 4.954360 5.519655 21 H 3.906795 2.279938 4.223215 4.223877 4.820719 22 O 3.933212 2.434748 2.916985 4.444701 3.798901 23 O 4.563934 3.360284 4.443915 2.917863 4.191112 16 17 18 19 20 16 H 0.000000 17 C 2.147417 0.000000 18 H 2.549243 1.083060 0.000000 19 C 5.467902 4.568546 5.468347 0.000000 20 H 6.357052 5.519968 6.357539 1.098819 0.000000 21 H 5.784114 4.820933 5.784455 1.098431 1.859257 22 O 4.529486 4.191451 5.142404 1.446167 2.068186 23 O 5.141977 3.799160 4.529953 1.446211 2.068211 21 22 23 21 H 0.000000 22 O 2.082236 0.000000 23 O 2.082231 2.323736 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316604 1.1246875 1.0437889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8957636974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.611868090141E-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 0.044254836 0.016218295 0.035039978 2 6 -0.053597226 -0.014056325 -0.027684417 3 6 -0.053526077 0.014024655 -0.027663374 4 6 0.044189989 -0.016159847 0.035023477 5 1 -0.001758240 -0.003013532 -0.000745577 6 1 -0.001750693 0.003011435 -0.000743210 7 6 0.000011428 -0.000127949 -0.000257651 8 1 0.001304433 0.000572317 -0.001929803 9 1 0.000558034 -0.000178672 0.001757680 10 6 0.000009284 0.000123083 -0.000269405 11 1 0.001302336 -0.000575709 -0.001930487 12 1 0.000558672 0.000179201 0.001754503 13 1 -0.000911767 0.000661032 -0.000566550 14 1 -0.000919195 -0.000662843 -0.000570206 15 6 0.001134410 0.003666244 -0.004601553 16 1 0.002311530 -0.001020292 0.003509864 17 6 0.001141719 -0.003678994 -0.004594869 18 1 0.002314372 0.001020961 0.003510264 19 6 0.005586301 -0.000000321 -0.002845245 20 1 0.000481916 -0.000000359 -0.000389026 21 1 0.000095485 -0.000000001 -0.000159206 22 8 0.003607354 0.001927233 -0.002822509 23 8 0.003601098 -0.001929610 -0.002822680 ------------------------------------------------------------------- Cartesian Forces: Max 0.053597226 RMS 0.014645089 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= -0.0010724423 Current lowest Hessian eigenvalue = 0.0006210562 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005347 at pt 67 Maximum DWI gradient std dev = 0.001580763 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.06176 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484898 0.759871 -0.884506 2 6 0 0.962565 1.320181 0.053142 3 6 0 0.961284 -1.320153 0.054199 4 6 0 -0.484957 -0.760830 -0.883515 5 1 0 -0.456656 1.328631 -1.814844 6 1 0 -0.457347 -1.330465 -1.813427 7 6 0 0.726062 0.771669 1.457875 8 1 0 1.469873 1.156346 2.176962 9 1 0 -0.257472 1.154797 1.802912 10 6 0 0.725707 -0.770126 1.458615 11 1 0 1.469786 -1.154439 2.177616 12 1 0 -0.257785 -1.152474 1.804580 13 1 0 0.945084 -2.416137 0.018700 14 1 0 0.946646 2.416063 0.016232 15 6 0 2.056527 -0.674110 -0.703012 16 1 0 2.714685 -1.279846 -1.312712 17 6 0 2.057078 0.672603 -0.703597 18 1 0 2.715690 1.277239 -1.313920 19 6 0 -2.330160 0.000512 0.372052 20 1 0 -3.371742 0.000491 0.021619 21 1 0 -2.197129 0.001156 1.462522 22 8 0 -1.674472 -1.161309 -0.183959 23 8 0 -1.674072 1.161510 -0.185315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.813362 0.000000 3 C 2.701686 2.640334 0.000000 4 C 1.520702 2.702453 1.812115 0.000000 5 H 1.090786 2.345983 3.538351 2.287798 0.000000 6 H 2.287610 3.539231 2.345345 1.090863 2.659096 7 C 2.636913 1.526458 2.530089 3.049135 3.524162 8 H 3.653890 2.189706 3.301187 4.106513 4.435732 9 H 2.725786 2.139518 3.266304 3.307305 3.627403 10 C 3.049045 2.529988 1.526568 2.636545 4.064271 11 H 4.106332 3.300667 2.189734 3.653282 5.080999 12 H 3.307542 3.266621 2.139644 2.725958 4.392683 13 H 3.598285 3.736517 1.096678 2.366231 4.398868 14 H 2.367196 1.096619 3.736437 3.598844 2.550413 15 C 2.923710 2.397023 1.479965 2.549361 3.400475 16 H 3.818526 3.419887 2.223620 3.269755 4.136871 17 C 2.549899 1.479855 2.397101 2.923874 2.825615 18 H 3.270447 2.223544 3.419961 3.818784 3.212062 19 C 2.358083 3.561639 3.560729 2.358148 3.171187 20 H 3.119550 4.530872 4.529931 3.119681 3.692462 21 H 3.002653 3.702681 3.702000 3.002673 3.941137 22 O 2.365752 3.628770 2.651256 1.436909 3.216000 23 O 1.436773 2.652149 3.627825 2.365770 2.040930 6 7 8 9 10 6 H 0.000000 7 C 4.064583 0.000000 8 H 5.081497 1.103775 0.000000 9 H 4.392538 1.110485 1.767381 0.000000 10 C 3.524182 1.541795 2.186573 2.188724 0.000000 11 H 4.435453 2.186560 2.310785 2.907988 1.103771 12 H 3.627875 2.188718 2.907597 2.307272 1.110468 13 H 2.549938 3.504468 4.206677 4.169067 2.197915 14 H 4.399468 2.197959 2.555271 2.496582 3.504438 15 C 2.825488 2.920590 3.462511 3.870291 2.540262 16 H 3.211707 3.979885 4.434232 4.946546 3.449073 17 C 3.400931 2.540350 2.979335 3.445612 2.920475 18 H 4.137365 3.449213 3.708495 4.309214 3.979785 19 C 3.171001 3.333795 4.362787 2.770519 3.333591 20 H 3.692227 4.410164 5.424274 3.768834 4.409978 21 H 3.941053 3.023038 3.910473 2.282329 3.022891 22 O 2.040876 3.492074 4.564250 3.364505 2.934610 23 O 3.215759 2.934739 3.932527 2.441280 3.491800 11 12 13 14 15 11 H 0.000000 12 H 1.767388 0.000000 13 H 2.555016 2.496618 0.000000 14 H 4.206393 4.169329 4.832201 0.000000 15 C 2.978758 3.445706 2.188797 3.361297 0.000000 16 H 3.707814 4.309212 2.489037 4.307180 1.082507 17 C 3.461847 3.870458 3.361333 2.188805 1.346713 18 H 4.433527 4.946726 4.307197 2.489124 2.148364 19 C 4.362747 2.770605 4.085617 4.086435 4.566607 20 H 5.424259 3.768954 4.947230 4.948080 5.517815 21 H 3.910630 2.282307 4.219174 4.219817 4.820697 22 O 3.932358 2.441591 2.911655 4.439361 3.798306 23 O 4.564089 3.364532 4.438598 2.912506 4.189854 16 17 18 19 20 16 H 0.000000 17 C 2.148377 0.000000 18 H 2.557086 1.082520 0.000000 19 C 5.470668 4.566901 5.471118 0.000000 20 H 6.361156 5.518130 6.361649 1.098953 0.000000 21 H 5.785224 4.820912 5.785569 1.098555 1.859010 22 O 4.533523 4.190193 5.147509 1.445303 2.067068 23 O 5.147080 3.798569 4.533999 1.445346 2.067092 21 22 23 21 H 0.000000 22 O 2.082161 0.000000 23 O 2.082156 2.322819 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374463 1.1290484 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 385.2137641929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.703774253089E-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=2.96D-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 0.042404508 0.014309200 0.034358572 2 6 -0.051675273 -0.013803543 -0.027337259 3 6 -0.051578590 0.013761430 -0.027300046 4 6 0.042322145 -0.014242136 0.034327692 5 1 -0.001241944 -0.002922096 -0.000371377 6 1 -0.001235428 0.002920522 -0.000370563 7 6 -0.000293981 -0.000176111 -0.000964517 8 1 0.001421680 0.000577436 -0.002151913 9 1 0.000635451 -0.000130676 0.001832632 10 6 -0.000294975 0.000170016 -0.000974462 11 1 0.001419036 -0.000580882 -0.002151670 12 1 0.000635923 0.000131075 0.001828810 13 1 -0.001114955 0.000689857 -0.000648757 14 1 -0.001122619 -0.000692157 -0.000652491 15 6 0.000006579 0.002728103 -0.003778553 16 1 0.002204173 -0.001009321 0.003615869 17 6 0.000012061 -0.002740069 -0.003772645 18 1 0.002206847 0.001010294 0.003616707 19 6 0.005937896 0.000000396 -0.002908502 20 1 0.000516677 -0.000000222 -0.000409509 21 1 0.000117116 -0.000000086 -0.000166878 22 8 0.004361539 0.001905399 -0.002811227 23 8 0.004356135 -0.001906433 -0.002809913 ------------------------------------------------------------------- Cartesian Forces: Max 0.051675273 RMS 0.014139061 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 = 0.001388111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.31949 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471213 0.764299 -0.873271 2 6 0 0.945810 1.315682 0.044203 3 6 0 0.944565 -1.315670 0.045275 4 6 0 -0.471303 -0.765233 -0.872293 5 1 0 -0.460621 1.317458 -1.815919 6 1 0 -0.461288 -1.319296 -1.814501 7 6 0 0.725923 0.771603 1.457437 8 1 0 1.475725 1.158615 2.168114 9 1 0 -0.254840 1.154396 1.810260 10 6 0 0.725568 -0.770063 1.458175 11 1 0 1.475626 -1.156722 2.168771 12 1 0 -0.255152 -1.152072 1.811911 13 1 0 0.940325 -2.413443 0.015995 14 1 0 0.941856 2.413359 0.013512 15 6 0 2.056348 -0.673312 -0.704126 16 1 0 2.723239 -1.283863 -1.298354 17 6 0 2.056900 0.671801 -0.704709 18 1 0 2.724253 1.281261 -1.299558 19 6 0 -2.328139 0.000512 0.371082 20 1 0 -3.369635 0.000491 0.019965 21 1 0 -2.196619 0.001156 1.461852 22 8 0 -1.673296 -1.160841 -0.184653 23 8 0 -1.672897 1.161043 -0.186008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775876 0.000000 3 C 2.678511 2.631352 0.000000 4 C 1.529532 2.679250 1.774709 0.000000 5 H 1.093016 2.331975 3.517379 2.286515 0.000000 6 H 2.286347 3.518212 2.331352 1.093089 2.636755 7 C 2.620189 1.530230 2.529568 3.036916 3.524303 8 H 3.632641 2.194648 3.303129 4.090988 4.432515 9 H 2.720355 2.141619 3.264195 3.305741 3.635672 10 C 3.036806 2.529457 1.530338 2.619848 4.060108 11 H 4.090785 3.302616 2.194659 3.632061 5.074286 12 H 3.305959 3.264493 2.141749 2.720536 4.393399 13 H 3.589049 3.729236 1.098172 2.344855 4.386135 14 H 2.345752 1.098113 3.729165 3.589585 2.552403 15 C 2.912713 2.397788 1.486704 2.534906 3.396231 16 H 3.818401 3.423353 2.229356 3.264292 4.143876 17 C 2.535415 1.486598 2.397875 2.912896 2.826584 18 H 3.264962 2.229291 3.423436 3.818674 3.226664 19 C 2.362193 3.543340 3.542467 2.362242 3.163059 20 H 3.127638 4.511472 4.510570 3.127745 3.683373 21 H 3.002035 3.689521 3.688869 3.002050 3.935750 22 O 2.371784 3.611822 2.632496 1.440188 3.205242 23 O 1.440063 2.633351 3.610914 2.371783 2.037324 6 7 8 9 10 6 H 0.000000 7 C 4.060408 0.000000 8 H 5.074770 1.103197 0.000000 9 H 4.393253 1.110365 1.767183 0.000000 10 C 3.524301 1.541666 2.187818 2.188312 0.000000 11 H 4.432215 2.187804 2.315337 2.909349 1.103195 12 H 3.636114 2.188307 2.908968 2.306469 1.110348 13 H 2.551939 3.502605 4.204506 4.168607 2.196975 14 H 4.386703 2.197023 2.549845 2.499074 3.502571 15 C 2.826433 2.920645 3.455842 3.873532 2.540843 16 H 3.226279 3.976003 4.420225 4.947479 3.442837 17 C 3.396672 2.540933 2.971173 3.449944 2.920528 18 H 4.144362 3.442978 3.687630 4.308371 3.975897 19 C 3.162878 3.331972 4.363475 2.775112 3.331769 20 H 3.683149 4.408462 5.425248 3.773407 4.408275 21 H 3.935665 3.022393 3.914669 2.285138 3.022246 22 O 2.037272 3.490996 4.564178 3.369276 2.933622 23 O 3.205007 2.933754 3.931377 2.448676 3.490722 11 12 13 14 15 11 H 0.000000 12 H 1.767191 0.000000 13 H 2.549576 2.499106 0.000000 14 H 4.204228 4.168857 4.826803 0.000000 15 C 2.970600 3.450027 2.189096 3.359261 0.000000 16 H 3.686957 4.308355 2.486412 4.308569 1.081953 17 C 3.455179 3.873690 3.359298 2.189107 1.345112 18 H 4.419517 4.947646 4.308586 2.486511 2.149649 19 C 4.363428 2.775196 4.078740 4.079528 4.564410 20 H 5.425225 3.773524 4.939924 4.940742 5.515398 21 H 3.914818 2.285120 4.214404 4.215025 4.820176 22 O 3.931200 2.448974 2.905217 4.433193 3.797076 23 O 4.564013 3.369300 4.432458 2.906035 4.188147 16 17 18 19 20 16 H 0.000000 17 C 2.149661 0.000000 18 H 2.565124 1.081964 0.000000 19 C 5.472938 4.564704 5.473392 0.000000 20 H 6.364797 5.515714 6.365295 1.099090 0.000000 21 H 5.785759 4.820392 5.786107 1.098671 1.858765 22 O 4.537068 4.188484 5.152214 1.444438 2.065945 23 O 5.151785 3.797341 4.537552 1.444479 2.065968 21 22 23 21 H 0.000000 22 O 2.082086 0.000000 23 O 2.082082 2.321884 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436560 1.1336699 1.0500644 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5627740765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.791664737234E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.039491033 0.012270195 0.032821623 2 6 -0.048653812 -0.013078334 -0.026157721 3 6 -0.048531924 0.013025863 -0.026104065 4 6 0.039392585 -0.012195616 0.032776236 5 1 -0.000766332 -0.002772260 -0.000071743 6 1 -0.000761254 0.002771550 -0.000072619 7 6 -0.000532230 -0.000207179 -0.001639054 8 1 0.001508849 0.000558442 -0.002324736 9 1 0.000706261 -0.000075006 0.001862878 10 6 -0.000531569 0.000199760 -0.001646166 11 1 0.001505637 -0.000561787 -0.002323281 12 1 0.000706492 0.000075266 0.001858420 13 1 -0.001277130 0.000682918 -0.000711348 14 1 -0.001285049 -0.000685786 -0.000715191 15 6 -0.001042356 0.002000736 -0.002944995 16 1 0.002055204 -0.000976434 0.003663620 17 6 -0.001040268 -0.002011971 -0.002939931 18 1 0.002057476 0.000977783 0.003664923 19 6 0.006200122 0.000001248 -0.002914409 20 1 0.000545089 -0.000000034 -0.000424046 21 1 0.000139963 -0.000000186 -0.000171913 22 8 0.005058580 0.001834017 -0.002744691 23 8 0.005054634 -0.001833184 -0.002741792 ------------------------------------------------------------------- Cartesian Forces: Max 0.048653812 RMS 0.013312257 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 = 0.001308138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.457759 0.768301 -0.861926 2 6 0 0.929109 1.311200 0.035180 3 6 0 0.927912 -1.311208 0.036273 4 6 0 -0.457886 -0.769208 -0.860966 5 1 0 -0.462982 1.306199 -1.815947 6 1 0 -0.463632 -1.308037 -1.814536 7 6 0 0.725703 0.771525 1.456738 8 1 0 1.482314 1.160920 2.158019 9 1 0 -0.251742 1.154216 1.818179 10 6 0 0.725349 -0.769987 1.457473 11 1 0 1.482200 -1.159040 2.158685 12 1 0 -0.252052 -1.151891 1.819809 13 1 0 0.934633 -2.410655 0.012878 14 1 0 0.936130 2.410557 0.010378 15 6 0 2.055798 -0.672687 -0.705020 16 1 0 2.731715 -1.287996 -1.282887 17 6 0 2.056350 0.671172 -0.705602 18 1 0 2.732738 1.285400 -1.284085 19 6 0 -2.325894 0.000513 0.370049 20 1 0 -3.367270 0.000491 0.018142 21 1 0 -2.195972 0.001155 1.461119 22 8 0 -1.671859 -1.160367 -0.185371 23 8 0 -1.671462 1.160569 -0.186725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.738660 0.000000 3 C 2.655410 2.622408 0.000000 4 C 1.537510 2.656112 1.737595 0.000000 5 H 1.095225 2.316164 3.495157 2.284585 0.000000 6 H 2.284444 3.495937 2.315577 1.095292 2.614237 7 C 2.603227 1.534096 2.529107 3.024317 3.522686 8 H 3.610831 2.198878 3.304631 4.074806 4.426928 9 H 2.715572 2.144326 3.262680 3.304523 3.643431 10 C 3.024184 2.528987 1.534197 2.602923 4.054376 11 H 4.074577 3.304129 2.198868 3.610290 5.065456 12 H 3.304717 3.262953 2.144457 2.715763 4.393794 13 H 3.579078 3.721926 1.099716 2.323157 4.371834 14 H 2.323972 1.099660 3.721864 3.579585 2.551977 15 C 2.901557 2.398568 1.493102 2.520365 3.390339 16 H 3.818155 3.426734 2.234822 3.258943 4.149710 17 C 2.520836 1.493005 2.398662 2.901760 2.825449 18 H 3.259582 2.234771 3.426823 3.818445 3.239743 19 C 2.365838 3.524923 3.524098 2.365866 3.154970 20 H 3.135173 4.491895 4.491043 3.135249 3.674730 21 H 3.001072 3.676364 3.675749 3.001080 3.930083 22 O 2.377294 3.594763 2.613559 1.443318 3.194387 23 O 1.443206 2.614364 3.593904 2.377269 2.033715 6 7 8 9 10 6 H 0.000000 7 C 4.054667 0.000000 8 H 5.065930 1.102672 0.000000 9 H 4.393655 1.110176 1.767056 0.000000 10 C 3.522672 1.541512 2.189101 2.188006 0.000000 11 H 4.426618 2.189086 2.319960 2.910954 1.102671 12 H 3.643846 2.188003 2.910586 2.306108 1.110158 13 H 2.551539 3.500664 4.202110 4.168321 2.196006 14 H 4.372367 2.196056 2.544066 2.501515 3.500625 15 C 2.825282 2.920290 3.447897 3.876705 2.540854 16 H 3.239335 3.971304 4.404319 4.947931 3.435609 17 C 3.390768 2.540945 2.961367 3.453995 2.920171 18 H 4.150189 3.435748 3.664306 4.306781 3.971192 19 C 3.154795 3.329804 4.364153 2.780327 3.329601 20 H 3.674516 4.406413 5.426245 3.778589 4.406228 21 H 3.930000 3.021535 3.919249 2.288465 3.021389 22 O 2.033666 3.489560 4.563843 3.374646 2.932225 23 O 3.194157 2.932358 3.929902 2.456682 3.489289 11 12 13 14 15 11 H 0.000000 12 H 1.767065 0.000000 13 H 2.543788 2.501541 0.000000 14 H 4.201838 4.168556 4.821213 0.000000 15 C 2.960805 3.454066 2.189274 3.357357 0.000000 16 H 3.663651 4.306753 2.483722 4.309983 1.081388 17 C 3.447240 3.876852 3.357397 2.189288 1.343859 18 H 4.403612 4.948083 4.310002 2.483831 2.151201 19 C 4.364099 2.780406 4.070913 4.071668 4.561600 20 H 5.426214 3.778700 4.931533 4.932315 5.512331 21 H 3.919388 2.288449 4.208909 4.209505 4.819104 22 O 3.929719 2.456964 2.897641 4.426220 3.795167 23 O 4.563674 3.374666 4.425518 2.898423 4.185919 16 17 18 19 20 16 H 0.000000 17 C 2.151212 0.000000 18 H 2.573396 1.081397 0.000000 19 C 5.474656 4.561893 5.475112 0.000000 20 H 6.367927 5.512646 6.368429 1.099229 0.000000 21 H 5.785635 4.819319 5.785984 1.098778 1.858527 22 O 4.540077 4.186253 5.156493 1.443570 2.064806 23 O 5.156065 3.795434 4.540568 1.443609 2.064828 21 22 23 21 H 0.000000 22 O 2.082007 0.000000 23 O 2.082004 2.320936 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502712 1.1385707 1.0534231 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9431396500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000267 0.000000 0.000200 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873554478183E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.035496085 0.010110461 0.030371523 2 6 -0.044492590 -0.011856326 -0.024128100 3 6 -0.044348324 0.011794503 -0.024059426 4 6 0.035385095 -0.010030441 0.030312996 5 1 -0.000357009 -0.002573362 0.000142762 6 1 -0.000353575 0.002573784 0.000140232 7 6 -0.000682124 -0.000218893 -0.002241646 8 1 0.001561336 0.000514544 -0.002436940 9 1 0.000767947 -0.000015273 0.001846733 10 6 -0.000679323 0.000210042 -0.002244993 11 1 0.001557568 -0.000517630 -0.002434006 12 1 0.000767862 0.000015390 0.001841691 13 1 -0.001388608 0.000637352 -0.000749032 14 1 -0.001396783 -0.000640803 -0.000753004 15 6 -0.001985120 0.001435448 -0.002103187 16 1 0.001869399 -0.000920863 0.003646439 17 6 -0.001987948 -0.001446037 -0.002099173 18 1 0.001870999 0.000922661 0.003648209 19 6 0.006359309 0.000002290 -0.002861854 20 1 0.000565533 0.000000200 -0.000431638 21 1 0.000163598 -0.000000293 -0.000174043 22 8 0.005654335 0.001708138 -0.002619086 23 8 0.005652339 -0.001704888 -0.002614455 ------------------------------------------------------------------- Cartesian Forces: Max 0.044492590 RMS 0.012151090 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 = 0.001351215 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.444632 0.771865 -0.850504 2 6 0 0.912463 1.306813 0.026142 3 6 0 0.911326 -1.306847 0.027265 4 6 0 -0.444804 -0.772740 -0.849570 5 1 0 -0.463861 1.294744 -1.815155 6 1 0 -0.464498 -1.296577 -1.813757 7 6 0 0.725421 0.771437 1.455741 8 1 0 1.489794 1.163213 2.146476 9 1 0 -0.248051 1.154305 1.826777 10 6 0 0.725069 -0.769904 1.456477 11 1 0 1.489661 -1.161347 2.147160 12 1 0 -0.248363 -1.151980 1.828382 13 1 0 0.927931 -2.407863 0.009312 14 1 0 0.929389 2.407748 0.006793 15 6 0 2.054836 -0.672194 -0.705674 16 1 0 2.740180 -1.292275 -1.266000 17 6 0 2.055386 0.670675 -0.706254 18 1 0 2.741208 1.289689 -1.267189 19 6 0 -2.323364 0.000514 0.368937 20 1 0 -3.364574 0.000493 0.016104 21 1 0 -2.195141 0.001153 1.460303 22 8 0 -1.670110 -1.159887 -0.186121 23 8 0 -1.669713 1.160090 -0.187473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.701876 0.000000 3 C 2.632517 2.613660 0.000000 4 C 1.544605 2.633170 1.700941 0.000000 5 H 1.097416 2.298867 3.471876 2.281930 0.000000 6 H 2.281820 3.472591 2.298340 1.097475 2.591321 7 C 2.586077 1.537974 2.528709 3.011374 3.519518 8 H 3.588461 2.202215 3.305582 4.057940 4.419116 9 H 2.711593 2.147635 3.261850 3.303792 3.651022 10 C 3.011214 2.528581 1.538065 2.585819 4.047208 11 H 4.057682 3.305100 2.202179 3.587974 5.054559 12 H 3.303957 3.262092 2.147763 2.711797 4.394116 13 H 3.568457 3.714746 1.101288 2.301240 4.356037 14 H 2.301956 1.101236 3.714695 3.568931 2.549395 15 C 2.890263 2.399383 1.499200 2.505797 3.382843 16 H 3.817897 3.430078 2.239967 3.253837 4.154530 17 C 2.506219 1.499116 2.399482 2.890491 2.822363 18 H 3.254434 2.239935 3.430171 3.818205 3.251579 19 C 2.368894 3.506352 3.505589 2.368896 3.146909 20 H 3.141988 4.472093 4.471307 3.142028 3.666433 21 H 2.999685 3.663163 3.662594 2.999684 3.924198 22 O 2.382198 3.577617 2.594406 1.446175 3.183394 23 O 1.446082 2.595147 3.576822 2.382143 2.030161 6 7 8 9 10 6 H 0.000000 7 C 4.047495 0.000000 8 H 5.055025 1.102211 0.000000 9 H 4.393991 1.109911 1.767029 0.000000 10 C 3.519501 1.541341 2.190398 2.187844 0.000000 11 H 4.418811 2.190383 2.324560 2.912822 1.102213 12 H 3.651411 2.187841 2.912472 2.306285 1.109894 13 H 2.548999 3.498731 4.199494 4.168351 2.195074 14 H 4.356530 2.195124 2.537945 2.503962 3.498685 15 C 2.822189 2.919440 3.438423 3.879780 2.540221 16 H 3.251157 3.965607 4.386101 4.947782 3.427160 17 C 3.383262 2.540312 2.949671 3.457740 2.919317 18 H 4.155005 3.427292 3.638014 4.304257 3.965488 19 C 3.146742 3.327245 4.364824 2.786298 3.327045 20 H 3.666227 4.403973 5.427274 3.784513 4.403790 21 H 3.924118 3.020437 3.924278 2.292426 3.020292 22 O 2.030119 3.487735 4.563200 3.380753 2.930374 23 O 3.183168 2.930507 3.928080 2.465432 3.487467 11 12 13 14 15 11 H 0.000000 12 H 1.767041 0.000000 13 H 2.537664 2.503982 0.000000 14 H 4.199228 4.168567 4.815612 0.000000 15 C 2.949128 3.457797 2.189445 3.355635 0.000000 16 H 3.637389 4.304216 2.480969 4.311512 1.080815 17 C 3.437778 3.879911 3.355680 2.189459 1.342869 18 H 4.385399 4.947913 4.311533 2.481084 2.152995 19 C 4.364763 2.786369 4.062084 4.062798 4.558066 20 H 5.427234 3.784616 4.921974 4.922711 5.508492 21 H 3.924403 2.292410 4.202655 4.203222 4.817381 22 O 3.927894 2.465695 2.888850 4.418442 3.792493 23 O 4.563028 3.380766 4.417778 2.889588 4.183068 16 17 18 19 20 16 H 0.000000 17 C 2.153005 0.000000 18 H 2.581964 1.080823 0.000000 19 C 5.475747 4.558356 5.476201 0.000000 20 H 6.370484 5.508803 6.370985 1.099368 0.000000 21 H 5.784728 4.817593 5.785074 1.098873 1.858302 22 O 4.542502 4.183398 5.160316 1.442692 2.063634 23 O 5.159890 3.792759 4.542995 1.442730 2.063654 21 22 23 21 H 0.000000 22 O 2.081918 0.000000 23 O 2.081917 2.319978 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572815 1.1437878 1.0569499 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3562009849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.947342205558E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-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 0.030381846 0.007828802 0.026924625 2 6 -0.039122086 -0.010110548 -0.021225571 3 6 -0.038961954 0.010041825 -0.021145723 4 6 0.030265068 -0.007746901 0.026856595 5 1 -0.000032862 -0.002328483 0.000266730 6 1 -0.000031054 0.002330197 0.000262782 7 6 -0.000718906 -0.000207389 -0.002731254 8 1 0.001572682 0.000443929 -0.002473361 9 1 0.000817410 0.000044895 0.001780561 10 6 -0.000713568 0.000196999 -0.002730101 11 1 0.001568421 -0.000446608 -0.002468743 12 1 0.000816945 -0.000044920 0.001775049 13 1 -0.001439675 0.000550983 -0.000756109 14 1 -0.001448043 -0.000554933 -0.000760186 15 6 -0.002791041 0.000989488 -0.001246156 16 1 0.001648791 -0.000839008 0.003551708 17 6 -0.002800172 -0.000999523 -0.001243521 18 1 0.001649423 0.000841323 0.003553897 19 6 0.006389578 0.000003559 -0.002743978 20 1 0.000575189 0.000000474 -0.000430212 21 1 0.000187595 -0.000000400 -0.000172625 22 8 0.006093073 0.001518104 -0.002425472 23 8 0.006093340 -0.001511863 -0.002418935 ------------------------------------------------------------------- Cartesian Forces: Max 0.039122086 RMS 0.010636494 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 = 0.001562945 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.431989 0.774934 -0.839067 2 6 0 0.895877 1.302640 0.017175 3 6 0 0.894817 -1.302707 0.018336 4 6 0 -0.432215 -0.775771 -0.838165 5 1 0 -0.463371 1.282904 -1.813790 6 1 0 -0.464002 -1.284724 -1.812416 7 6 0 0.725109 0.771346 1.454391 8 1 0 1.498443 1.165419 2.133145 9 1 0 -0.243554 1.154738 1.836262 10 6 0 0.724760 -0.769818 1.455127 11 1 0 1.498285 -1.163566 2.133858 12 1 0 -0.243869 -1.152413 1.837837 13 1 0 0.920054 -2.405197 0.005229 14 1 0 0.921466 2.405059 0.002687 15 6 0 2.053383 -0.671806 -0.706028 16 1 0 2.748749 -1.296741 -1.247181 17 6 0 2.053926 0.670282 -0.706607 18 1 0 2.749778 1.294169 -1.248358 19 6 0 -2.320449 0.000516 0.367718 20 1 0 -3.361429 0.000496 0.013776 21 1 0 -2.194042 0.001151 1.459376 22 8 0 -1.667963 -1.159410 -0.186911 23 8 0 -1.667565 1.159616 -0.188260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.665789 0.000000 3 C 2.610009 2.605348 0.000000 4 C 1.550706 2.610600 1.665013 0.000000 5 H 1.099592 2.280433 3.447715 2.278367 0.000000 6 H 2.278294 3.448352 2.279993 1.099640 2.567628 7 C 2.568820 1.541760 2.528389 2.998130 3.514993 8 H 3.565542 2.204369 3.305817 4.040340 4.409173 9 H 2.708716 2.151571 3.261867 3.303789 3.658911 10 C 2.997942 2.528255 1.541836 2.568622 4.038705 11 H 4.040052 3.305362 2.204306 3.565128 5.041550 12 H 3.303917 3.262073 2.151691 2.708933 4.394693 13 H 3.557259 3.707936 1.102857 2.279248 4.338753 14 H 2.279846 1.102811 3.707895 3.557692 2.544915 15 C 2.878859 2.400266 1.504997 2.491278 3.373733 16 H 3.817786 3.433440 2.244690 3.249190 4.158524 17 C 2.491641 1.504930 2.400368 2.879111 2.817436 18 H 3.249733 2.244681 3.433535 3.818113 3.262540 19 C 2.371146 3.487573 3.486888 2.371118 3.138826 20 H 3.147811 4.451994 4.451291 3.147807 3.658320 21 H 2.997734 3.649852 3.649341 2.997722 3.918128 22 O 2.386341 3.560424 2.574975 1.448579 3.172171 23 O 1.448508 2.575635 3.559707 2.386250 2.026728 6 7 8 9 10 6 H 0.000000 7 C 4.038989 0.000000 8 H 5.042008 1.101838 0.000000 9 H 4.394590 1.109560 1.767146 0.000000 10 C 3.514986 1.541165 2.191675 2.187878 0.000000 11 H 4.408892 2.191658 2.328986 2.914978 1.101841 12 H 3.659277 2.187875 2.914653 2.307151 1.109544 13 H 2.544584 3.496927 4.196649 4.168909 2.194267 14 H 4.339196 2.194315 2.531494 2.506506 3.496873 15 C 2.817267 2.917945 3.426989 3.882707 2.538786 16 H 3.262116 3.958610 4.364871 4.946842 3.417111 17 C 3.374141 2.538874 2.935628 3.461112 2.917819 18 H 4.158994 3.417232 3.607904 4.300506 3.958481 19 C 3.138665 3.324223 4.365509 2.793268 3.324029 20 H 3.658121 4.401065 5.428363 3.791422 4.400888 21 H 3.918053 3.019051 3.929877 2.297218 3.018910 22 O 2.026695 3.485467 4.562194 3.387838 2.928001 23 O 3.171946 2.928130 3.925884 2.475182 3.485205 11 12 13 14 15 11 H 0.000000 12 H 1.767160 0.000000 13 H 2.531217 2.506519 0.000000 14 H 4.196391 4.169099 4.810257 0.000000 15 C 2.935117 3.461155 2.189741 3.354193 0.000000 16 H 3.607329 4.300457 2.478171 4.313289 1.080243 17 C 3.426365 3.882818 3.354244 2.189753 1.342088 18 H 4.364181 4.946946 4.313314 2.478289 2.155027 19 C 4.365440 2.793328 4.052124 4.052788 4.553608 20 H 5.428316 3.791514 4.911062 4.911745 5.503662 21 H 3.929983 2.297198 4.195551 4.196082 4.814817 22 O 3.925699 2.475418 2.878669 4.409822 3.788885 23 O 4.562018 3.387839 4.409206 2.879352 4.179430 16 17 18 19 20 16 H 0.000000 17 C 2.155036 0.000000 18 H 2.590910 1.080249 0.000000 19 C 5.476088 4.553891 5.476535 0.000000 20 H 6.372371 5.503966 6.372866 1.099507 0.000000 21 H 5.782833 4.815024 5.783171 1.098953 1.858105 22 O 4.544268 4.179751 5.163637 1.441797 2.062398 23 O 5.163219 3.789146 4.544758 1.441833 2.062414 21 22 23 21 H 0.000000 22 O 2.081807 0.000000 23 O 2.081808 2.319026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646841 1.1493879 1.0606765 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8047346780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.101081071650 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 0.024135313 0.005441790 0.022388426 2 6 -0.032483547 -0.007827313 -0.017445951 3 6 -0.032319185 0.007756256 -0.017362076 4 6 0.024023906 -0.005363676 0.022317718 5 1 0.000190903 -0.002033202 0.000298233 6 1 0.000191370 0.002036188 0.000293356 7 6 -0.000609029 -0.000166270 -0.003058317 8 1 0.001532464 0.000343467 -0.002411734 9 1 0.000850213 0.000101129 0.001657258 10 6 -0.000600992 0.000154258 -0.003052289 11 1 0.001527861 -0.000345625 -0.002405362 12 1 0.000849315 -0.000101294 0.001651487 13 1 -0.001418559 0.000423068 -0.000725706 14 1 -0.001426933 -0.000427282 -0.000729781 15 6 -0.003415240 0.000628113 -0.000360116 16 1 0.001392595 -0.000723400 0.003358030 17 6 -0.003431738 -0.000637632 -0.000359292 18 1 0.001391954 0.000726267 0.003360509 19 6 0.006244763 0.000005067 -0.002544952 20 1 0.000569233 0.000000768 -0.000415904 21 1 0.000211297 -0.000000485 -0.000166363 22 8 0.006295749 0.001247609 -0.002147904 23 8 0.006298286 -0.001237802 -0.002139271 ------------------------------------------------------------------- Cartesian Forces: Max 0.032483547 RMS 0.008756647 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 = 0.002056686 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.420127 0.777380 -0.827755 2 6 0 0.879380 1.298900 0.008407 3 6 0 0.878412 -1.299007 0.009616 4 6 0 -0.420413 -0.778175 -0.826893 5 1 0 -0.461614 1.270383 -1.812177 6 1 0 -0.462245 -1.272179 -1.810837 7 6 0 0.724839 0.771266 1.452577 8 1 0 1.508780 1.167384 2.117438 9 1 0 -0.237845 1.155647 1.847026 10 6 0 0.724495 -0.769745 1.453319 11 1 0 1.508589 -1.165543 2.118199 12 1 0 -0.238166 -1.153324 1.848561 13 1 0 0.910678 -2.402873 0.000505 14 1 0 0.912033 2.402707 -0.002064 15 6 0 2.051274 -0.671509 -0.705938 16 1 0 2.757622 -1.301427 -1.225551 17 6 0 2.051806 0.669981 -0.706518 18 1 0 2.758642 1.298877 -1.226711 19 6 0 -2.316968 0.000519 0.366345 20 1 0 -3.357628 0.000503 0.011036 21 1 0 -2.192513 0.001147 1.458288 22 8 0 -1.665271 -1.158955 -0.187751 23 8 0 -1.664872 1.159166 -0.189097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.630911 0.000000 3 C 2.588199 2.597908 0.000000 4 C 1.555555 2.588712 1.630325 0.000000 5 H 1.101753 2.261329 3.422917 2.273559 0.000000 6 H 2.273524 3.423457 2.261003 1.101788 2.542562 7 C 2.551647 1.545286 2.528192 2.984686 3.509332 8 H 3.542167 2.204870 3.305051 4.021948 4.397151 9 H 2.707539 2.156208 3.263040 3.304972 3.667834 10 C 2.984469 2.528054 1.545344 2.551519 4.028951 11 H 4.021634 3.304634 2.204781 3.541845 5.026260 12 H 3.305055 3.263200 2.156314 2.707767 4.396053 13 H 3.545570 3.701914 1.104375 2.257440 4.319932 14 H 2.257898 1.104339 3.701885 3.545950 2.538814 15 C 2.867393 2.401279 1.510423 2.476942 3.362933 16 H 3.818084 3.436881 2.248794 3.245400 4.161949 17 C 2.477233 1.510377 2.401377 2.867666 2.810737 18 H 3.245874 2.248809 3.436971 3.818427 3.273169 19 C 2.372213 3.468509 3.467921 2.372152 3.130631 20 H 3.152145 4.431487 4.430887 3.152094 3.650151 21 H 2.994976 3.636323 3.635881 2.994952 3.911894 22 O 2.389431 3.543273 2.555170 1.450231 3.160575 23 O 1.450185 2.555729 3.542654 2.389300 2.023509 6 7 8 9 10 6 H 0.000000 7 C 4.029232 0.000000 8 H 5.026704 1.101596 0.000000 9 H 4.395982 1.109098 1.767472 0.000000 10 C 3.509346 1.541012 2.192858 2.188204 0.000000 11 H 4.396918 2.192840 2.332928 2.917445 1.101601 12 H 3.668178 2.188202 2.917156 2.308971 1.109083 13 H 2.538572 3.495456 4.193551 4.170349 2.193727 14 H 4.320311 2.193769 2.524761 2.509285 3.495392 15 C 2.810584 2.915514 3.412812 3.885382 2.536215 16 H 3.272760 3.949764 4.339379 4.944771 3.404796 17 C 3.363325 2.536295 2.918392 3.463951 2.915383 18 H 4.162409 3.404896 3.572503 4.295033 3.949622 19 C 3.130476 3.320624 4.366263 2.801695 3.320439 20 H 3.649956 4.397573 5.429592 3.799772 4.397407 21 H 3.911824 3.017293 3.936261 2.303196 3.017156 22 O 2.023487 3.482680 4.560740 3.396358 2.924992 23 O 3.160347 2.925112 3.923294 2.486406 3.482428 11 12 13 14 15 11 H 0.000000 12 H 1.767486 0.000000 13 H 2.524502 2.509288 0.000000 14 H 4.193304 4.170506 4.805581 0.000000 15 C 2.917932 3.463978 2.190352 3.353224 0.000000 16 H 3.572004 4.294979 2.475399 4.315522 1.079686 17 C 3.412222 3.885465 3.353280 2.190360 1.341490 18 H 4.338712 4.944840 4.315552 2.475513 2.157312 19 C 4.366186 2.801738 4.040771 4.041371 4.547851 20 H 5.429536 3.799849 4.898445 4.899057 5.497442 21 H 3.936344 2.303169 4.187390 4.187878 4.811036 22 O 3.923116 2.486609 2.866756 4.400274 3.784023 23 O 4.560564 3.396343 4.399719 2.867371 4.174714 16 17 18 19 20 16 H 0.000000 17 C 2.157318 0.000000 18 H 2.600305 1.079689 0.000000 19 C 5.475460 4.548120 5.475891 0.000000 20 H 6.373417 5.497732 6.373896 1.099644 0.000000 21 H 5.779578 4.811233 5.779901 1.099013 1.857964 22 O 4.545251 4.175019 5.166370 1.440872 2.061050 23 O 5.165966 3.784273 4.545728 1.440905 2.061062 21 22 23 21 H 0.000000 22 O 2.081650 0.000000 23 O 2.081655 2.318122 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724704 1.1554898 1.0646551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2932497660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.106174016413 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=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-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 0.016864657 0.003033950 0.016702300 2 6 -0.024610548 -0.005047074 -0.012860742 3 6 -0.024459883 0.004981023 -0.012783926 4 6 0.016774832 -0.002967918 0.016639639 5 1 0.000300105 -0.001673216 0.000239786 6 1 0.000299836 0.001677133 0.000234810 7 6 -0.000303847 -0.000086240 -0.003151931 8 1 0.001422166 0.000209238 -0.002217626 9 1 0.000858966 0.000146605 0.001463532 10 6 -0.000293480 0.000072646 -0.003141339 11 1 0.001417531 -0.000210848 -0.002209740 12 1 0.000857608 -0.000146912 0.001457863 13 1 -0.001308788 0.000256985 -0.000648710 14 1 -0.001316760 -0.000261025 -0.000652535 15 6 -0.003779965 0.000324340 0.000572388 16 1 0.001096151 -0.000560910 0.003029455 17 6 -0.003804149 -0.000333197 0.000570889 18 1 0.001093981 0.000564273 0.003031959 19 6 0.005842268 0.000006717 -0.002233654 20 1 0.000539078 0.000001045 -0.000381393 21 1 0.000233101 -0.000000511 -0.000152755 22 8 0.006136418 0.000871496 -0.001759572 23 8 0.006140723 -0.000857601 -0.001748698 ------------------------------------------------------------------- Cartesian Forces: Max 0.024610548 RMS 0.006534697 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 = 0.003130504 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.409692 0.778941 -0.816998 2 6 0 0.863081 1.296058 0.000091 3 6 0 0.862222 -1.296213 0.001355 4 6 0 -0.410036 -0.779692 -0.816179 5 1 0 -0.458740 1.256791 -1.810882 6 1 0 -0.459374 -1.258549 -1.809585 7 6 0 0.724815 0.771233 1.450093 8 1 0 1.521833 1.168717 2.098355 9 1 0 -0.230077 1.157292 1.859812 10 6 0 0.724479 -0.769724 1.450845 11 1 0 1.521596 -1.166888 2.099192 12 1 0 -0.230412 -1.154971 1.861294 13 1 0 0.899172 -2.401332 -0.005071 14 1 0 0.900456 2.401129 -0.007674 15 6 0 2.048171 -0.671314 -0.705019 16 1 0 2.767144 -1.306267 -1.199539 17 6 0 2.048681 0.669778 -0.705601 18 1 0 2.768137 1.303750 -1.200679 19 6 0 -2.312587 0.000525 0.364745 20 1 0 -3.352792 0.000513 0.007698 21 1 0 -2.190188 0.001143 1.456955 22 8 0 -1.661774 -1.158592 -0.188643 23 8 0 -1.661372 1.158813 -0.189981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598435 0.000000 3 C 2.567827 2.592272 0.000000 4 C 1.558633 2.568241 1.598060 0.000000 5 H 1.103880 2.242404 3.398084 2.266951 0.000000 6 H 2.266950 3.398504 2.242217 1.103899 2.515340 7 C 2.535127 1.548246 2.528252 2.971404 3.502931 8 H 3.518806 2.202926 3.302783 4.002864 4.383213 9 H 2.709377 2.161669 3.265987 3.308356 3.679155 10 C 2.971165 2.528113 1.548285 2.535078 4.018163 11 H 4.002536 3.302419 2.202821 3.518596 5.008456 12 H 3.308385 3.266091 2.161752 2.709606 4.399274 13 H 3.533623 3.697570 1.105755 2.236434 4.299621 14 H 2.236736 1.105730 3.697552 3.533934 2.531499 15 C 2.856023 2.402534 1.515235 2.463104 3.350392 16 H 3.819256 3.440446 2.251882 3.243257 4.165253 17 C 2.463315 1.515214 2.402622 2.856305 2.802390 18 H 3.243645 2.251920 3.440524 3.819601 3.284401 19 C 2.371383 3.449093 3.448622 2.371291 3.122227 20 H 3.154031 4.410451 4.409975 3.153935 3.641566 21 H 2.990987 3.622391 3.622032 2.990951 3.905550 22 O 2.390936 3.526446 2.534876 1.450592 3.148495 23 O 1.450571 2.535316 3.525945 2.390767 2.020703 6 7 8 9 10 6 H 0.000000 7 C 4.018435 0.000000 8 H 5.008871 1.101578 0.000000 9 H 4.399243 1.108481 1.768113 0.000000 10 C 3.502979 1.540957 2.193763 2.189023 0.000000 11 H 4.383057 2.193742 2.335605 2.920184 1.101585 12 H 3.679471 2.189020 2.919946 2.312264 1.108468 13 H 2.531377 3.494721 4.190150 4.173344 2.193708 14 H 4.299915 2.193740 2.517996 2.512517 3.494647 15 C 2.802266 2.911481 3.394356 3.887489 2.531718 16 H 3.284029 3.937978 4.307256 4.940859 3.388937 17 C 3.350756 2.531784 2.896321 3.465797 2.911346 18 H 4.165689 3.389002 3.529183 4.286881 3.937818 19 C 3.122079 3.316289 4.367247 2.812504 3.316122 20 H 3.641377 4.393334 5.431161 3.810486 4.393185 21 H 3.905487 3.015017 3.943821 2.311062 3.014890 22 O 2.020696 3.479294 4.558736 3.407234 2.921189 23 O 3.148262 2.921292 3.920379 2.500052 3.479059 11 12 13 14 15 11 H 0.000000 12 H 1.768126 0.000000 13 H 2.517775 2.512508 0.000000 14 H 4.189922 4.173458 4.802462 0.000000 15 C 2.895941 3.465809 2.191595 3.353125 0.000000 16 H 3.528802 4.286832 2.472901 4.318548 1.079184 17 C 3.393822 3.887534 3.353182 2.191597 1.341092 18 H 4.306630 4.940879 4.318581 2.473002 2.159839 19 C 4.367164 2.812522 4.027540 4.028056 4.540041 20 H 5.431099 3.810541 4.883464 4.883985 5.489054 21 H 3.943870 2.311020 4.177745 4.178176 4.805208 22 O 3.920218 2.500211 2.852463 4.389691 3.777271 23 O 4.558562 3.407195 4.389215 2.852989 4.168373 16 17 18 19 20 16 H 0.000000 17 C 2.159843 0.000000 18 H 2.610018 1.079185 0.000000 19 C 5.473422 4.540286 5.473820 0.000000 20 H 6.373281 5.489318 6.373725 1.099777 0.000000 21 H 5.774203 4.805386 5.774495 1.099047 1.857954 22 O 4.545221 4.168652 5.168313 1.439912 2.059518 23 O 5.167937 3.777500 4.545665 1.439942 2.059523 21 22 23 21 H 0.000000 22 O 2.081394 0.000000 23 O 2.081405 2.317405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805445 1.1622956 1.0689572 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8260371647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.109829353576 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.009057242 0.000872411 0.009975849 2 6 -0.015850684 -0.001984769 -0.007772945 3 6 -0.015736752 0.001933721 -0.007717160 4 6 0.009007750 -0.000828783 0.009934971 5 1 0.000280476 -0.001221246 0.000105236 6 1 0.000280426 0.001225166 0.000101400 7 6 0.000260419 0.000041115 -0.002894704 8 1 0.001206800 0.000041770 -0.001838895 9 1 0.000829553 0.000167309 0.001175226 10 6 0.000271612 -0.000055888 -0.002881246 11 1 0.001202761 -0.000043008 -0.001830387 12 1 0.000827759 -0.000167787 0.001170286 13 1 -0.001086359 0.000068865 -0.000513070 14 1 -0.001093172 -0.000072079 -0.000516175 15 6 -0.003731973 0.000061908 0.001553869 16 1 0.000748858 -0.000331826 0.002506061 17 6 -0.003762405 -0.000069446 0.001549578 18 1 0.000745126 0.000335409 0.002508073 19 6 0.005031505 0.000008135 -0.001752002 20 1 0.000468640 0.000001207 -0.000312019 21 1 0.000248101 -0.000000410 -0.000126861 22 8 0.005394800 0.000360663 -0.001219058 23 8 0.005399517 -0.000342436 -0.001206027 ------------------------------------------------------------------- Cartesian Forces: Max 0.015850684 RMS 0.004105775 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 = 0.005664400 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.402303 0.779200 -0.808403 2 6 0 0.847448 1.295258 -0.007168 3 6 0 0.846711 -1.295468 -0.005847 4 6 0 -0.402683 -0.779910 -0.807620 5 1 0 -0.455373 1.242217 -1.811227 6 1 0 -0.455998 -1.243926 -1.809974 7 6 0 0.725767 0.771360 1.446573 8 1 0 1.539594 1.168321 2.074630 9 1 0 -0.218388 1.160134 1.875871 10 6 0 0.725446 -0.769872 1.447343 11 1 0 1.539294 -1.166507 2.075586 12 1 0 -0.218745 -1.157820 1.877284 13 1 0 0.884499 -2.401603 -0.011714 14 1 0 0.885690 2.401358 -0.014356 15 6 0 2.043410 -0.671272 -0.702079 16 1 0 2.777739 -1.310586 -1.166761 17 6 0 2.043876 0.669728 -0.702669 18 1 0 2.778667 1.308123 -1.167883 19 6 0 -2.306721 0.000537 0.362884 20 1 0 -3.346309 0.000532 0.003687 21 1 0 -2.186155 0.001139 1.455290 22 8 0 -1.657090 -1.158576 -0.189494 23 8 0 -1.656684 1.158818 -0.190818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571678 0.000000 3 C 2.551152 2.590727 0.000000 4 C 1.559110 2.551445 1.571503 0.000000 5 H 1.105829 2.225935 3.375598 2.258096 0.000000 6 H 2.258111 3.375876 2.225888 1.105833 2.486143 7 C 2.521413 1.550045 2.529017 2.959936 3.497150 8 H 3.497750 2.197512 3.298291 3.984395 4.368665 9 H 2.717400 2.167972 3.271893 3.316453 3.695618 10 C 2.959701 2.528883 1.550071 2.521435 4.007632 11 H 3.984089 3.298000 2.197423 3.497657 4.988784 12 H 3.316422 3.271930 2.168023 2.717601 4.406959 13 H 3.522510 3.697050 1.106796 2.218150 4.279127 14 H 2.218295 1.106784 3.697041 3.522732 2.524046 15 C 2.845467 2.404260 1.518700 2.450778 3.336999 16 H 3.822079 3.443995 2.253180 3.244331 4.169550 17 C 2.450909 1.518700 2.404322 2.845719 2.793365 18 H 3.244620 2.253227 3.444048 3.822389 3.298067 19 C 2.367496 3.429581 3.429244 2.367390 3.113843 20 H 3.151664 4.389081 4.388749 3.151546 3.632245 21 H 2.985266 3.607807 3.607545 2.985225 3.899489 22 O 2.390087 3.511020 2.514256 1.448795 3.136551 23 O 1.448790 2.514562 3.510658 2.389901 2.018869 6 7 8 9 10 6 H 0.000000 7 C 4.007873 0.000000 8 H 4.989134 1.101974 0.000000 9 H 4.406974 1.107643 1.769200 0.000000 10 C 3.497235 1.541231 2.193835 2.190749 0.000000 11 H 4.368611 2.193812 2.334828 2.922771 1.101979 12 H 3.695886 2.190742 2.922607 2.317955 1.107633 13 H 2.524061 3.495638 4.186446 4.179152 2.194697 14 H 4.279307 2.194717 2.512336 2.516462 3.495560 15 C 2.793278 2.904148 3.368686 3.887880 2.523246 16 H 3.297760 3.921046 4.264340 4.933442 3.367168 17 C 3.337300 2.523288 2.866406 3.465142 2.904008 18 H 4.169927 3.367179 3.474009 4.274188 3.920866 19 C 3.113707 3.311274 4.368973 2.827531 3.311135 20 H 3.632071 4.388382 5.433652 3.825394 4.388263 21 H 3.899433 3.012077 3.953112 2.322125 3.011966 22 O 2.018876 3.475540 4.556259 3.422282 2.916643 23 O 3.136318 2.916719 3.917721 2.517916 3.475336 11 12 13 14 15 11 H 0.000000 12 H 1.769209 0.000000 13 H 2.512178 2.516437 0.000000 14 H 4.186253 4.179214 4.802962 0.000000 15 C 2.866150 3.465140 2.194021 3.354748 0.000000 16 H 3.473805 4.274163 2.471601 4.322779 1.078838 17 C 3.368244 3.887872 3.354795 2.194017 1.341000 18 H 4.263793 4.933396 4.322808 2.471670 2.162309 19 C 4.368886 2.827515 4.011793 4.012199 4.528699 20 H 5.433586 3.825415 4.865205 4.865604 5.477088 21 H 3.953117 2.322061 4.165835 4.166190 4.795372 22 O 3.917592 2.518017 2.834854 4.378303 3.767481 23 O 4.556095 3.422211 4.377932 2.835262 4.159485 16 17 18 19 20 16 H 0.000000 17 C 2.162309 0.000000 18 H 2.618709 1.078837 0.000000 19 C 5.469057 4.528898 5.469387 0.000000 20 H 6.371259 5.477304 6.371633 1.099894 0.000000 21 H 5.765068 4.795515 5.765301 1.099039 1.858254 22 O 4.543773 4.159712 5.168926 1.438987 2.057744 23 O 5.168610 3.767671 4.544149 1.439009 2.057739 21 22 23 21 H 0.000000 22 O 2.080904 0.000000 23 O 2.080920 2.317394 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882467 1.1700048 1.0735487 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3857703161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.112014704839 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 0.002304871 -0.000372440 0.003071240 2 6 -0.007539291 0.000590197 -0.003161258 3 6 -0.007479166 -0.000617592 -0.003135593 4 6 0.002302685 0.000386944 0.003061307 5 1 0.000131969 -0.000654233 -0.000054458 6 1 0.000133140 0.000656357 -0.000055807 7 6 0.001073334 0.000192294 -0.002106171 8 1 0.000829914 -0.000122235 -0.001229984 9 1 0.000732204 0.000130747 0.000761165 10 6 0.001081846 -0.000206899 -0.002094199 11 1 0.000827621 0.000120845 -0.001222929 12 1 0.000730110 -0.000131500 0.000757963 13 1 -0.000730691 -0.000084279 -0.000313046 14 1 -0.000735253 0.000082508 -0.000314757 15 6 -0.002963201 -0.000141569 0.002445314 16 1 0.000344611 -0.000033744 0.001715659 17 6 -0.002994178 0.000137133 0.002438023 18 1 0.000340034 0.000036876 0.001716245 19 6 0.003581879 0.000008265 -0.001015555 20 1 0.000330925 0.000001044 -0.000181006 21 1 0.000240432 -0.000000120 -0.000079904 22 8 0.003726771 -0.000241569 -0.000508218 23 8 0.003729436 0.000262968 -0.000494030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007539291 RMS 0.001946565 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 = 0.012319425 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.400797 0.778457 -0.806871 2 6 0 0.834100 1.298118 -0.012331 3 6 0 0.833474 -1.298376 -0.010964 4 6 0 -0.401154 -0.779155 -0.806087 5 1 0 -0.454390 1.230990 -1.815684 6 1 0 -0.454958 -1.232686 -1.814438 7 6 0 0.729831 0.771839 1.442131 8 1 0 1.562839 1.164760 2.048647 9 1 0 -0.200851 1.163825 1.894651 10 6 0 0.729525 -0.770392 1.442928 11 1 0 1.562468 -1.162985 2.049747 12 1 0 -0.201243 -1.161530 1.895987 13 1 0 0.867184 -2.405015 -0.018566 14 1 0 0.868268 2.404729 -0.021238 15 6 0 2.036989 -0.671457 -0.694289 16 1 0 2.788289 -1.311757 -1.129153 17 6 0 2.037380 0.669910 -0.694904 18 1 0 2.789083 1.309371 -1.130301 19 6 0 -2.299463 0.000557 0.361431 20 1 0 -3.338695 0.000557 0.001025 21 1 0 -2.178814 0.001141 1.453796 22 8 0 -1.651856 -1.159517 -0.189841 23 8 0 -1.651447 1.159803 -0.191137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 C 2.543645 2.596494 0.000000 4 C 1.557613 2.543809 1.557600 0.000000 5 H 1.106961 2.217384 3.363525 2.250067 0.000000 6 H 2.250071 3.363663 2.217406 1.106958 2.463676 7 C 2.517216 1.550259 2.531407 2.956213 3.496650 8 H 3.486987 2.190087 3.292569 3.973107 4.359663 9 H 2.736185 2.173876 3.280797 3.333058 3.719594 10 C 2.956038 2.531294 1.550282 2.517257 4.003216 11 H 3.972893 3.292373 2.190045 3.486965 4.973972 12 H 3.332989 3.280775 2.173897 2.736308 4.423205 13 H 3.516205 3.703286 1.107178 2.207327 4.265762 14 H 2.207375 1.107175 3.703283 3.516325 2.519350 15 C 2.838613 2.406499 1.519346 2.443080 3.329234 16 H 3.826634 3.446388 2.252072 3.249705 4.177541 17 C 2.443159 1.519353 2.406515 2.838767 2.789243 18 H 3.249893 2.252097 3.446399 3.826835 3.316023 19 C 2.361143 3.412122 3.411920 2.361065 3.107747 20 H 3.144690 4.369904 4.369710 3.144603 3.624033 21 H 2.979293 3.592955 3.592790 2.979263 3.895596 22 O 2.387807 3.500208 2.495624 1.445230 3.129188 23 O 1.445227 2.495805 3.499991 2.387667 2.019200 6 7 8 9 10 6 H 0.000000 7 C 4.003385 0.000000 8 H 4.974201 1.102792 0.000000 9 H 4.423254 1.106614 1.770401 0.000000 10 C 3.496734 1.542232 2.192287 2.193365 0.000000 11 H 4.359678 2.192265 2.327745 2.923592 1.102793 12 H 3.719770 2.193354 2.923511 2.325356 1.106608 13 H 2.519439 3.499272 4.183372 4.187806 2.197022 14 H 4.265827 2.197031 2.510852 2.520613 3.499204 15 C 2.789178 2.890685 3.334698 3.883143 2.507379 16 H 3.315799 3.897451 4.211090 4.920046 3.338740 17 C 3.329411 2.507388 2.827921 3.458240 2.890550 18 H 4.177786 3.338692 3.410322 4.255728 3.897268 19 C 3.107650 3.307478 4.372579 2.847478 3.307381 20 H 3.623911 4.384583 5.438121 3.845137 4.384503 21 H 3.895556 3.009041 3.963310 2.336349 3.008956 22 O 2.019216 3.473601 4.554927 3.442156 2.913474 23 O 3.129009 2.913514 3.917690 2.540621 3.473450 11 12 13 14 15 11 H 0.000000 12 H 1.770402 0.000000 13 H 2.510773 2.520576 0.000000 14 H 4.183238 4.187818 4.809745 0.000000 15 C 2.827810 3.458235 2.197788 3.358843 0.000000 16 H 3.410304 4.255742 2.473714 4.327381 1.078676 17 C 3.334390 3.883081 3.358862 2.197782 1.341367 18 H 4.210681 4.919941 4.327391 2.473734 2.163199 19 C 4.372500 2.847426 3.994850 3.995123 4.513421 20 H 5.438060 3.845118 4.845264 4.845522 5.461964 21 H 3.963274 2.336262 4.151571 4.151828 4.779085 22 O 3.917607 2.540661 2.815344 4.368444 3.755030 23 O 4.554795 3.442058 4.368205 2.815612 4.148643 16 17 18 19 20 16 H 0.000000 17 C 2.163201 0.000000 18 H 2.621128 1.078674 0.000000 19 C 5.461614 4.513545 5.461827 0.000000 20 H 6.367056 5.462100 6.367303 1.099952 0.000000 21 H 5.750429 4.779169 5.750567 1.099008 1.858997 22 O 4.540965 4.148777 5.167379 1.438426 2.056120 23 O 5.167179 3.755160 4.541223 1.438439 2.056109 21 22 23 21 H 0.000000 22 O 2.079989 0.000000 23 O 2.080004 2.319321 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929182 1.1775341 1.0774479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8269311236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.113070045811 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000419788 -0.000182777 -0.000908369 2 6 -0.002647231 0.001044317 -0.000913784 3 6 -0.002625097 -0.001053607 -0.000905706 4 6 -0.000406714 0.000180446 -0.000902067 5 1 -0.000032418 -0.000140829 -0.000114947 6 1 -0.000030662 0.000140342 -0.000114441 7 6 0.001478788 0.000216149 -0.000931841 8 1 0.000351267 -0.000135404 -0.000575204 9 1 0.000520577 0.000020907 0.000307956 10 6 0.001481819 -0.000227939 -0.000926029 11 1 0.000351249 0.000133692 -0.000571666 12 1 0.000518709 -0.000021973 0.000307041 13 1 -0.000339989 -0.000082781 -0.000120439 14 1 -0.000342095 0.000082141 -0.000120731 15 6 -0.001345202 -0.000174519 0.002472921 16 1 0.000025194 0.000149794 0.000823102 17 6 -0.001365823 0.000175047 0.002463461 18 1 0.000022103 -0.000147554 0.000821581 19 6 0.001697994 0.000005830 -0.000132046 20 1 0.000139108 0.000000491 0.000000577 21 1 0.000184605 0.000000131 -0.000015072 22 8 0.001391768 -0.000451476 0.000022079 23 8 0.001391839 0.000469572 0.000033623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647231 RMS 0.000873066 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 = 0.000000703 at pt 31 Maximum DWI gradient std dev = 0.025669544 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25141 NET REACTION COORDINATE UP TO THIS POINT = 4.37213 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403852 0.778231 -0.813396 2 6 0 0.823704 1.301630 -0.016482 3 6 0 0.823166 -1.301924 -0.015076 4 6 0 -0.404159 -0.778946 -0.812580 5 1 0 -0.458423 1.228566 -1.823199 6 1 0 -0.458899 -1.230318 -1.821910 7 6 0 0.737395 0.772404 1.438175 8 1 0 1.585380 1.161522 2.027168 9 1 0 -0.181567 1.165760 1.910655 10 6 0 0.737098 -0.771024 1.439000 11 1 0 1.584961 -1.159822 2.028380 12 1 0 -0.181991 -1.163513 1.911944 13 1 0 0.851445 -2.408672 -0.024466 14 1 0 0.852426 2.408354 -0.027140 15 6 0 2.032838 -0.671684 -0.681690 16 1 0 2.797353 -1.309986 -1.095442 17 6 0 2.033143 0.670156 -0.682364 18 1 0 2.797969 1.307687 -1.096723 19 6 0 -2.292973 0.000584 0.362925 20 1 0 -3.333679 0.000583 0.006784 21 1 0 -2.166808 0.001150 1.454696 22 8 0 -1.649272 -1.160687 -0.190055 23 8 0 -1.648860 1.161033 -0.191311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554320 0.000000 3 C 2.543607 2.603554 0.000000 4 C 1.557178 2.543662 1.554299 0.000000 5 H 1.107015 2.216622 3.363802 2.248200 0.000000 6 H 2.248199 3.363837 2.216634 1.107014 2.458885 7 C 2.524291 1.550341 2.534192 2.962386 3.503516 8 H 3.488948 2.185472 3.289422 3.973393 4.359697 9 H 2.760442 2.177817 3.287459 3.353720 3.744631 10 C 2.962304 2.534131 1.550354 2.524310 4.008687 11 H 3.973300 3.289334 2.185459 3.488941 4.971365 12 H 3.353665 3.287428 2.177821 2.760486 4.444070 13 H 3.514902 3.710414 1.107149 2.203105 4.263883 14 H 2.203119 1.107148 3.710413 3.514940 2.517152 15 C 2.838496 2.408003 1.518184 2.442865 3.334723 16 H 3.832482 3.446736 2.250482 3.257559 4.192131 17 C 2.442907 1.518190 2.407990 2.838537 2.796646 18 H 3.257646 2.250485 3.446720 3.832545 3.337382 19 C 2.357380 3.398579 3.398490 2.357350 3.106872 20 H 3.140273 4.356271 4.356187 3.140241 3.622689 21 H 2.975921 3.577537 3.577453 2.975906 3.894833 22 O 2.387264 3.494101 2.482643 1.443458 3.129507 23 O 1.443458 2.482721 3.494013 2.387211 2.021079 6 7 8 9 10 6 H 0.000000 7 C 4.008761 0.000000 8 H 4.971456 1.103361 0.000000 9 H 4.444113 1.105647 1.770789 0.000000 10 C 3.503554 1.543428 2.190949 2.194889 0.000000 11 H 4.359709 2.190938 2.321344 2.922808 1.103360 12 H 3.744704 2.194881 2.922783 2.329273 1.105644 13 H 2.517206 3.503080 4.182600 4.193849 2.199249 14 H 4.263884 2.199252 2.512368 2.523535 3.503043 15 C 2.796592 2.873568 3.301330 3.872989 2.487194 16 H 3.337257 3.872853 4.162682 4.903050 3.310366 17 C 3.334762 2.487187 2.789891 3.445912 2.873485 18 H 4.192202 3.310317 3.354166 4.235811 3.872740 19 C 3.106839 3.306810 4.377111 2.865508 3.306757 20 H 3.622651 4.383860 5.443057 3.862406 4.383817 21 H 3.894818 3.004912 3.969017 2.346358 3.004858 22 O 2.021086 3.476226 4.557598 3.461141 2.915548 23 O 3.129444 2.915556 3.921983 2.563441 3.476141 11 12 13 14 15 11 H 0.000000 12 H 1.770788 0.000000 13 H 2.512339 2.523508 0.000000 14 H 4.182541 4.193841 4.817027 0.000000 15 C 2.789866 3.445911 2.201082 3.362803 0.000000 16 H 3.354207 4.235837 2.478036 4.330135 1.078473 17 C 3.301184 3.872931 3.362800 2.201078 1.341841 18 H 4.162482 4.902965 4.330129 2.478027 2.162311 19 C 4.377059 2.865454 3.980194 3.980332 4.500645 20 H 5.443015 3.862370 4.829156 4.829284 5.452105 21 H 3.968971 2.346277 4.135820 4.135969 4.759609 22 O 3.921953 2.563459 2.799727 4.361547 3.746834 23 O 4.557520 3.461055 4.361440 2.799856 4.141766 16 17 18 19 20 16 H 0.000000 17 C 2.162317 0.000000 18 H 2.617673 1.078470 0.000000 19 C 5.454892 4.500692 5.454978 0.000000 20 H 6.365694 5.452158 6.365796 1.099958 0.000000 21 H 5.732815 4.759640 5.732869 1.099036 1.859580 22 O 4.540319 4.141803 5.166515 1.438293 2.055364 23 O 5.166450 3.746897 4.540437 1.438298 2.055359 21 22 23 21 H 0.000000 22 O 2.079161 0.000000 23 O 2.079167 2.321720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944443 1.1819261 1.0791085 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0023039199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000896 -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) = -0.113523475091 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000359280 -0.000023438 -0.000715491 2 6 -0.000753984 0.000187927 -0.000375956 3 6 -0.000747209 -0.000190804 -0.000373201 4 6 -0.000354973 0.000021153 -0.000712114 5 1 -0.000043867 0.000001489 -0.000052427 6 1 -0.000043173 -0.000002019 -0.000052139 7 6 0.000688023 0.000093674 -0.000248026 8 1 0.000057108 -0.000045012 -0.000202687 9 1 0.000237716 -0.000021633 0.000056877 10 6 0.000688743 -0.000099821 -0.000245687 11 1 0.000057640 0.000044050 -0.000201417 12 1 0.000236778 0.000020895 0.000056981 13 1 -0.000100185 -0.000001420 -0.000040505 14 1 -0.000100974 0.000001200 -0.000040346 15 6 -0.000065671 -0.000078372 0.001144512 16 1 -0.000024114 0.000081046 0.000307690 17 6 -0.000073222 0.000080604 0.001137722 18 1 -0.000024567 -0.000079350 0.000305847 19 6 0.000545915 0.000002617 0.000397793 20 1 0.000026728 0.000000240 0.000106414 21 1 0.000125813 0.000000070 0.000017320 22 8 0.000012693 -0.000055570 -0.000137878 23 8 0.000014062 0.000062475 -0.000133283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144512 RMS 0.000328480 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 = 0.038375886 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.407154 0.778101 -0.819603 2 6 0 0.817730 1.302270 -0.020158 3 6 0 0.817245 -1.302585 -0.018726 4 6 0 -0.407436 -0.778841 -0.818760 5 1 0 -0.462114 1.229277 -1.828897 6 1 0 -0.462541 -1.231090 -1.827566 7 6 0 0.741510 0.772681 1.435248 8 1 0 1.596923 1.160439 2.014697 9 1 0 -0.170739 1.166928 1.918263 10 6 0 0.741219 -0.771364 1.436096 11 1 0 1.596485 -1.158806 2.015972 12 1 0 -0.171178 -1.164737 1.919542 13 1 0 0.842437 -2.409379 -0.029617 14 1 0 0.843336 2.409041 -0.032271 15 6 0 2.034124 -0.671755 -0.670616 16 1 0 2.807265 -1.309432 -1.068607 17 6 0 2.034373 0.670267 -0.671354 18 1 0 2.807751 1.307218 -1.070044 19 6 0 -2.282976 0.000611 0.375059 20 1 0 -3.332035 0.000629 0.043892 21 1 0 -2.130095 0.001163 1.463736 22 8 0 -1.652571 -1.159744 -0.195473 23 8 0 -1.652141 1.160126 -0.196706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553771 0.000000 3 C 2.543582 2.604856 0.000000 4 C 1.556943 2.543584 1.553771 0.000000 5 H 1.106912 2.216949 3.365086 2.248534 0.000000 6 H 2.248534 3.365075 2.216949 1.106913 2.460368 7 C 2.530575 1.550639 2.535056 2.967802 3.508822 8 H 3.492243 2.183550 3.287734 3.975768 4.360915 9 H 2.775425 2.180107 3.290370 3.366502 3.758988 10 C 2.967790 2.535052 1.550640 2.530580 4.013820 11 H 3.975759 3.287732 2.183549 3.492245 4.972302 12 H 3.366485 3.290365 2.180107 2.775433 4.457213 13 H 3.513628 3.711743 1.107133 2.200813 4.263693 14 H 2.200814 1.107133 3.711743 3.513629 2.514739 15 C 2.843258 2.408212 1.517795 2.448393 3.344659 16 H 3.840871 3.446518 2.249995 3.267760 4.208554 17 C 2.448399 1.517796 2.408209 2.843250 2.807997 18 H 3.267766 2.249993 3.446513 3.840860 3.357670 19 C 2.355932 3.385984 3.385964 2.355929 3.111684 20 H 3.147223 4.349588 4.349576 3.147224 3.640516 21 H 2.964084 3.547463 3.547431 2.964076 3.889969 22 O 2.386596 3.492081 2.480248 1.443584 3.129326 23 O 1.443585 2.480249 3.492061 2.386595 2.021137 6 7 8 9 10 6 H 0.000000 7 C 4.013825 0.000000 8 H 4.972301 1.103561 0.000000 9 H 4.457227 1.104958 1.770302 0.000000 10 C 3.508828 1.544045 2.190632 2.195707 0.000000 11 H 4.360917 2.190631 2.319245 2.922613 1.103561 12 H 3.759004 2.195707 2.922615 2.331666 1.104958 13 H 2.514747 3.504500 4.182351 4.196514 2.200375 14 H 4.263679 2.200376 2.513359 2.525030 3.504498 15 C 2.807975 2.862151 3.280089 3.865808 2.473815 16 H 3.357646 3.856401 4.131822 4.891039 3.291140 17 C 3.344632 2.473814 2.765230 3.437340 2.862148 18 H 4.208522 3.291135 3.317118 4.221500 3.856396 19 C 3.111692 3.296605 4.368892 2.864143 3.296589 20 H 3.640533 4.373294 5.433586 3.855815 4.373283 21 H 3.889968 2.973578 3.941845 2.324797 2.973551 22 O 2.021135 3.482117 4.563694 3.475213 2.922856 23 O 3.129340 2.922833 3.930231 2.582187 3.482078 11 12 13 14 15 11 H 0.000000 12 H 1.770301 0.000000 13 H 2.513356 2.525029 0.000000 14 H 4.182351 4.196511 4.818420 0.000000 15 C 2.765231 3.437340 2.202348 3.364040 0.000000 16 H 3.317124 4.221504 2.479906 4.331057 1.078321 17 C 3.280088 3.865804 3.364039 2.202346 1.342022 18 H 4.131820 4.891033 4.331055 2.479902 2.162030 19 C 4.368874 2.864115 3.967369 3.967402 4.492534 20 H 5.433571 3.855796 4.820763 4.820786 5.455115 21 H 3.941813 2.324745 4.108133 4.108188 4.727473 22 O 3.930249 2.582216 2.795382 4.358028 3.749082 23 O 4.563657 3.475162 4.358005 2.795395 4.143541 16 17 18 19 20 16 H 0.000000 17 C 2.162032 0.000000 18 H 2.616650 1.078320 0.000000 19 C 5.450774 4.492540 5.450783 0.000000 20 H 6.375337 5.455119 6.375343 1.100090 0.000000 21 H 5.701574 4.727484 5.701591 1.099359 1.860273 22 O 4.546967 4.143544 5.171580 1.438521 2.055325 23 O 5.171580 3.749085 4.546976 1.438521 2.055326 21 22 23 21 H 0.000000 22 O 2.080555 0.000000 23 O 2.080554 2.319870 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962179 1.1828877 1.0794350 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0500217967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000870 -0.000001 0.000795 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) = -0.113644879502 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 -0.000020451 0.000000730 -0.000069451 2 6 -0.000009378 -0.000009912 -0.000025753 3 6 -0.000009010 0.000009682 -0.000026001 4 6 -0.000020424 -0.000001073 -0.000069216 5 1 0.000001794 -0.000000040 -0.000005505 6 1 0.000001785 0.000000014 -0.000005479 7 6 -0.000041040 0.000018366 0.000010633 8 1 -0.000028742 -0.000008711 -0.000017955 9 1 0.000029060 -0.000006788 -0.000010711 10 6 -0.000040937 -0.000018541 0.000010578 11 1 -0.000028535 0.000008590 -0.000017791 12 1 0.000028870 0.000006691 -0.000010644 13 1 -0.000000250 0.000007663 -0.000000997 14 1 -0.000000321 -0.000007677 -0.000000938 15 6 0.000038296 -0.000035882 0.000076125 16 1 -0.000054006 0.000036045 0.000051813 17 6 0.000037875 0.000035655 0.000076031 18 1 -0.000053346 -0.000035300 0.000051403 19 6 0.000288720 0.000000114 0.000322082 20 1 0.000180800 0.000000038 0.000130081 21 1 0.000070512 -0.000000102 -0.000161149 22 8 -0.000185696 0.000140473 -0.000153487 23 8 -0.000185576 -0.000140036 -0.000153669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322082 RMS 0.000082951 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 = 0.135413698 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407106 0.778098 -0.819357 2 6 0 0.817910 1.302259 -0.020090 3 6 0 0.817424 -1.302574 -0.018658 4 6 0 -0.407388 -0.778837 -0.818515 5 1 0 -0.462202 1.229239 -1.828659 6 1 0 -0.462629 -1.231050 -1.827328 7 6 0 0.741631 0.772676 1.435316 8 1 0 1.596874 1.160478 2.014852 9 1 0 -0.170674 1.166868 1.918158 10 6 0 0.741339 -0.771358 1.436164 11 1 0 1.596435 -1.158844 2.016127 12 1 0 -0.171114 -1.164675 1.919437 13 1 0 0.842694 -2.409355 -0.029496 14 1 0 0.843595 2.409018 -0.032150 15 6 0 2.034001 -0.671755 -0.671000 16 1 0 2.806801 -1.309437 -1.069260 17 6 0 2.034252 0.670266 -0.671737 18 1 0 2.807291 1.307221 -1.070695 19 6 0 -2.283882 0.000610 0.373767 20 1 0 -3.331853 0.000626 0.040139 21 1 0 -2.133725 0.001162 1.462499 22 8 0 -1.652274 -1.159847 -0.194814 23 8 0 -1.651845 1.160229 -0.196047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553781 0.000000 3 C 2.543577 2.604833 0.000000 4 C 1.556935 2.543579 1.553781 0.000000 5 H 1.106911 2.216966 3.365059 2.248503 0.000000 6 H 2.248503 3.365048 2.216966 1.106912 2.460290 7 C 2.530450 1.550640 2.535044 2.967691 3.508731 8 H 3.492118 2.183546 3.287754 3.975672 4.360859 9 H 2.775073 2.180008 3.290249 3.366182 3.758658 10 C 2.967678 2.535039 1.550641 2.530455 4.013722 11 H 3.975663 3.287752 2.183545 3.492121 4.972254 12 H 3.366163 3.290243 2.180008 2.775081 4.456880 13 H 3.513650 3.711709 1.107123 2.200874 4.263697 14 H 2.200875 1.107123 3.711709 3.513652 2.514841 15 C 2.843077 2.408172 1.517743 2.448185 3.344395 16 H 3.840501 3.446360 2.249763 3.267326 4.208080 17 C 2.448192 1.517744 2.408169 2.843070 2.807703 18 H 3.267336 2.249763 3.446357 3.840493 3.357107 19 C 2.355913 3.386817 3.386796 2.355909 3.111066 20 H 3.146004 4.349530 4.349516 3.146005 3.638241 21 H 2.965082 3.550080 3.550047 2.965074 3.890229 22 O 2.386656 3.492034 2.480083 1.443577 3.129449 23 O 1.443578 2.480085 3.492013 2.386654 2.021246 6 7 8 9 10 6 H 0.000000 7 C 4.013728 0.000000 8 H 4.972254 1.103491 0.000000 9 H 4.456896 1.104909 1.770202 0.000000 10 C 3.508737 1.544034 2.190618 2.195634 0.000000 11 H 4.360861 2.190617 2.319323 2.922535 1.103491 12 H 3.758675 2.195633 2.922537 2.331544 1.104908 13 H 2.514851 3.504456 4.182326 4.196385 2.200333 14 H 4.263682 2.200334 2.513264 2.524951 3.504453 15 C 2.807680 2.862372 3.280542 3.865859 2.474073 16 H 3.357080 3.856556 4.132329 4.891023 3.291323 17 C 3.344369 2.474072 2.765749 3.437422 2.862367 18 H 4.208050 3.291319 3.317717 4.221518 3.856551 19 C 3.111073 3.297984 4.370208 2.865476 3.297967 20 H 3.638256 4.374454 5.434804 3.857477 4.374442 21 H 3.890228 2.977187 3.945437 2.328103 2.977159 22 O 2.021244 3.481774 4.563276 3.474679 2.922396 23 O 3.129462 2.922374 3.929662 2.581429 3.481734 11 12 13 14 15 11 H 0.000000 12 H 1.770202 0.000000 13 H 2.513260 2.524950 0.000000 14 H 4.182326 4.196380 4.818374 0.000000 15 C 2.765750 3.437422 2.202271 3.363979 0.000000 16 H 3.317722 4.221522 2.479647 4.330898 1.078178 17 C 3.280540 3.865854 3.363979 2.202270 1.342021 18 H 4.132326 4.891018 4.330898 2.479644 2.161961 19 C 4.370188 2.865445 3.968127 3.968162 4.493076 20 H 5.434789 3.857455 4.820757 4.820783 5.454375 21 H 3.945404 2.328048 4.110439 4.110496 4.730177 22 O 3.929679 2.581456 2.795258 4.358052 3.748815 23 O 4.563238 3.474625 4.358027 2.795274 4.143333 16 17 18 19 20 16 H 0.000000 17 C 2.161962 0.000000 18 H 2.616658 1.078178 0.000000 19 C 5.451019 4.493084 5.451032 0.000000 20 H 6.374175 5.454380 6.374185 1.099796 0.000000 21 H 5.704057 4.730189 5.704077 1.099038 1.859737 22 O 4.546470 4.143337 5.171200 1.438358 2.054966 23 O 5.171197 3.748820 4.546483 1.438359 2.054967 21 22 23 21 H 0.000000 22 O 2.080005 0.000000 23 O 2.080005 2.320076 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962893 1.1828553 1.0793591 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0509195767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= -0.000044 0.000000 -0.000064 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) = -0.113641409454 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021072 0.000002658 -0.000075788 2 6 -0.000052196 -0.000001558 -0.000025824 3 6 -0.000051838 0.000001415 -0.000025762 4 6 -0.000021014 -0.000002994 -0.000075555 5 1 0.000000751 0.000001192 -0.000005920 6 1 0.000000753 -0.000001249 -0.000005886 7 6 -0.000029545 0.000002155 -0.000020814 8 1 0.000000281 -0.000000847 -0.000005062 9 1 0.000001076 0.000001698 0.000002469 10 6 -0.000029475 -0.000002672 -0.000020720 11 1 0.000000281 0.000000801 -0.000005035 12 1 0.000001071 -0.000001747 0.000002463 13 1 -0.000005444 0.000000120 -0.000003131 14 1 -0.000005505 -0.000000131 -0.000003105 15 6 0.000025427 -0.000000306 0.000116168 16 1 0.000007579 0.000000195 0.000021397 17 6 0.000025084 0.000000779 0.000115813 18 1 0.000007534 -0.000000106 0.000021310 19 6 0.000296461 0.000000357 0.000346656 20 1 0.000008677 0.000000068 0.000091222 21 1 0.000089196 0.000000017 0.000017415 22 8 -0.000124151 0.000056143 -0.000231109 23 8 -0.000123932 -0.000055988 -0.000231202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346656 RMS 0.000078000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000036 Magnitude of corrector gradient = 0.0006486903 Magnitude of analytic gradient = 0.0006479144 Magnitude of difference = 0.0000049247 Angle between gradients (degrees)= 0.4298 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 31 Maximum DWI gradient std dev = 0.198219153 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22608 NET REACTION COORDINATE UP TO THIS POINT = 4.85200 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407106 0.778355 -0.822825 2 6 0 0.815851 1.302212 -0.020245 3 6 0 0.815373 -1.302530 -0.018819 4 6 0 -0.407390 -0.779103 -0.821977 5 1 0 -0.460067 1.230030 -1.831907 6 1 0 -0.460510 -1.231859 -1.830566 7 6 0 0.738163 0.772723 1.435179 8 1 0 1.593706 1.160062 2.014793 9 1 0 -0.173300 1.167890 1.918517 10 6 0 0.737878 -0.771419 1.436024 11 1 0 1.593277 -1.158439 2.016063 12 1 0 -0.173731 -1.165720 1.919793 13 1 0 0.840537 -2.409327 -0.029675 14 1 0 0.841422 2.408987 -0.032313 15 6 0 2.034121 -0.671758 -0.667187 16 1 0 2.808426 -1.309429 -1.062520 17 6 0 2.034367 0.670282 -0.667922 18 1 0 2.808906 1.307237 -1.063954 19 6 0 -2.267294 0.000625 0.391887 20 1 0 -3.327089 0.000659 0.096859 21 1 0 -2.076625 0.001176 1.474950 22 8 0 -1.656117 -1.157729 -0.204041 23 8 0 -1.655692 1.158109 -0.205295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553765 0.000000 3 C 2.543809 2.604743 0.000000 4 C 1.557459 2.543809 1.553765 0.000000 5 H 1.106825 2.217047 3.365694 2.249300 0.000000 6 H 2.249301 3.365691 2.217047 1.106825 2.461890 7 C 2.531849 1.550694 2.535104 2.969042 3.509806 8 H 3.492997 2.183264 3.287209 3.976431 4.361190 9 H 2.778734 2.180656 3.291462 3.369850 3.761885 10 C 2.969039 2.535103 1.550694 2.531850 4.015003 11 H 3.976429 3.287209 2.183264 3.492997 4.972714 12 H 3.369844 3.291460 2.180656 2.778735 4.460590 13 H 3.513833 3.711634 1.107136 2.200612 4.264333 14 H 2.200612 1.107136 3.711634 3.513833 2.514429 15 C 2.843702 2.408168 1.517762 2.448767 3.345795 16 H 3.841347 3.446355 2.249805 3.268116 4.209972 17 C 2.448768 1.517762 2.408168 2.843700 2.808982 18 H 3.268118 2.249804 3.446355 3.841344 3.358854 19 C 2.353866 3.371908 3.371902 2.353865 3.118135 20 H 3.158627 4.344157 4.344154 3.158628 3.667602 21 H 2.944668 3.506383 3.506373 2.944665 3.880547 22 O 2.385654 3.492237 2.482647 1.443787 3.127599 23 O 1.443787 2.482646 3.492231 2.385654 2.020039 6 7 8 9 10 6 H 0.000000 7 C 4.015004 0.000000 8 H 4.972712 1.103601 0.000000 9 H 4.460595 1.104779 1.769644 0.000000 10 C 3.509807 1.544143 2.190441 2.196353 0.000000 11 H 4.361190 2.190441 2.318501 2.922689 1.103601 12 H 3.761889 2.196353 2.922690 2.333610 1.104779 13 H 2.514431 3.504529 4.181824 4.197595 2.200353 14 H 4.264329 2.200354 2.513243 2.525019 3.504529 15 C 2.808976 2.861114 3.277581 3.865601 2.472584 16 H 3.358847 3.854847 4.128412 4.890233 3.289277 17 C 3.345787 2.472584 2.762430 3.436724 2.861114 18 H 4.209962 3.289277 3.313163 4.219964 3.854848 19 C 3.118137 3.273739 4.345738 2.842168 3.273734 20 H 3.667608 4.348960 5.407116 3.824558 4.348956 21 H 3.880546 2.918887 3.886615 2.276097 2.918878 22 O 2.020038 3.485149 4.566916 3.480302 2.927501 23 O 3.127605 2.927493 3.935400 2.590011 3.485137 11 12 13 14 15 11 H 0.000000 12 H 1.769644 0.000000 13 H 2.513242 2.525020 0.000000 14 H 4.181825 4.197593 4.818316 0.000000 15 C 2.762432 3.436724 2.202320 3.364013 0.000000 16 H 3.313164 4.219965 2.479744 4.330942 1.078175 17 C 3.277584 3.865601 3.364013 2.202319 1.342040 18 H 4.128415 4.890233 4.330942 2.479744 2.161975 19 C 4.345731 2.842158 3.955274 3.955284 4.480614 20 H 5.407111 3.824551 4.815926 4.815933 5.456966 21 H 3.886604 2.276079 4.072377 4.072394 4.683996 22 O 3.935406 2.590020 2.798246 4.357597 3.750803 23 O 4.566905 3.480285 4.357591 2.798248 4.144451 16 17 18 19 20 16 H 0.000000 17 C 2.161975 0.000000 18 H 2.616666 1.078175 0.000000 19 C 5.440080 4.480616 5.440083 0.000000 20 H 6.380050 5.456967 6.380052 1.100094 0.000000 21 H 5.658636 4.684000 5.658642 1.099718 1.860858 22 O 4.548862 4.144452 5.172227 1.438906 2.055371 23 O 5.172227 3.750804 4.548864 1.438907 2.055372 21 22 23 21 H 0.000000 22 O 2.083002 0.000000 23 O 2.083002 2.315838 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947868 1.1846460 1.0819446 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1589694548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000595 0.000000 0.000894 Rot= 1.000000 0.000000 -0.000227 0.000000 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) = -0.113670895821 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.99D-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 -0.000028768 0.000007851 -0.000013634 2 6 -0.000007027 -0.000000105 -0.000001992 3 6 -0.000006986 0.000000093 -0.000002017 4 6 -0.000028737 -0.000007824 -0.000013596 5 1 0.000003528 -0.000003656 0.000000000 6 1 0.000003516 0.000003643 -0.000000012 7 6 0.000004429 0.000003450 0.000000256 8 1 -0.000000686 -0.000000201 0.000000114 9 1 -0.000005932 0.000000197 0.000001696 10 6 0.000004441 -0.000003508 0.000000245 11 1 -0.000000682 0.000000199 0.000000110 12 1 -0.000005918 -0.000000203 0.000001689 13 1 -0.000000018 0.000000528 -0.000000001 14 1 -0.000000025 -0.000000531 0.000000004 15 6 -0.000001126 -0.000001198 0.000009810 16 1 -0.000002043 0.000001199 0.000002414 17 6 -0.000001130 0.000001234 0.000009847 18 1 -0.000002046 -0.000001188 0.000002413 19 6 0.000008500 0.000000167 -0.000015721 20 1 0.000361497 0.000000011 0.000086741 21 1 -0.000032421 -0.000000151 -0.000356931 22 8 -0.000131101 0.000208312 0.000144186 23 8 -0.000131268 -0.000208319 0.000144381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361497 RMS 0.000079170 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 = 0.000000752 at pt 26 Maximum DWI gradient std dev = 0.533809374 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407168 0.778367 -0.822875 2 6 0 0.815811 1.302216 -0.020319 3 6 0 0.815333 -1.302534 -0.018894 4 6 0 -0.407451 -0.779116 -0.822026 5 1 0 -0.460263 1.230052 -1.831923 6 1 0 -0.460706 -1.231881 -1.830581 7 6 0 0.738144 0.772727 1.435117 8 1 0 1.593672 1.160079 2.014731 9 1 0 -0.173353 1.167860 1.918447 10 6 0 0.737859 -0.771424 1.435961 11 1 0 1.593244 -1.158457 2.016000 12 1 0 -0.173783 -1.165692 1.919723 13 1 0 0.840494 -2.409328 -0.029753 14 1 0 0.841378 2.408988 -0.032389 15 6 0 2.034103 -0.671759 -0.667196 16 1 0 2.808418 -1.309408 -1.062449 17 6 0 2.034348 0.670284 -0.667931 18 1 0 2.808902 1.307221 -1.063884 19 6 0 -2.267223 0.000625 0.391540 20 1 0 -3.326258 0.000659 0.096251 21 1 0 -2.077120 0.001178 1.474060 22 8 0 -1.656032 -1.157657 -0.203709 23 8 0 -1.655607 1.158037 -0.204964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553766 0.000000 3 C 2.543825 2.604750 0.000000 4 C 1.557483 2.543825 1.553766 0.000000 5 H 1.106804 2.217088 3.365741 2.249319 0.000000 6 H 2.249319 3.365738 2.217088 1.106804 2.461933 7 C 2.531857 1.550704 2.535116 2.969057 3.509825 8 H 3.493003 2.183277 3.287234 3.976451 4.361226 9 H 2.778709 2.180668 3.291449 3.369824 3.761843 10 C 2.969054 2.535116 1.550704 2.531858 4.015031 11 H 3.976449 3.287234 2.183277 3.493004 4.972764 12 H 3.369819 3.291448 2.180668 2.778710 4.460550 13 H 3.513845 3.711638 1.107133 2.200604 4.264373 14 H 2.200604 1.107133 3.711638 3.513845 2.514455 15 C 2.843748 2.408165 1.517753 2.448813 3.345942 16 H 3.841379 3.446317 2.249765 3.268154 4.210133 17 C 2.448814 1.517752 2.408165 2.843745 2.809146 18 H 3.268160 2.249770 3.446322 3.841382 3.359058 19 C 2.353613 3.371775 3.371770 2.353613 3.117754 20 H 3.157644 4.343314 4.343311 3.157644 3.666496 21 H 2.944262 3.506411 3.506403 2.944260 3.879934 22 O 2.385627 3.492078 2.482497 1.443802 3.127635 23 O 1.443802 2.482496 3.492074 2.385628 2.020156 6 7 8 9 10 6 H 0.000000 7 C 4.015031 0.000000 8 H 4.972763 1.103595 0.000000 9 H 4.460554 1.104792 1.769663 0.000000 10 C 3.509826 1.544152 2.190455 2.196343 0.000000 11 H 4.361226 2.190455 2.318536 2.922692 1.103595 12 H 3.761846 2.196343 2.922693 2.333553 1.104792 13 H 2.514456 3.504539 4.181849 4.197576 2.200359 14 H 4.264369 2.200359 2.513249 2.525043 3.504539 15 C 2.809141 2.861078 3.277552 3.865567 2.472539 16 H 3.359049 3.854757 4.128318 4.890149 3.289178 17 C 3.345935 2.472539 2.762385 3.436696 2.861078 18 H 4.210130 3.289183 3.313050 4.219900 3.854764 19 C 3.117756 3.273748 4.345756 2.842213 3.273744 20 H 3.666501 4.348335 5.406527 3.824078 4.348332 21 H 3.879933 2.919334 3.887170 2.276611 2.919328 22 O 2.020155 3.484854 4.566612 3.479930 2.927184 23 O 3.127639 2.927178 3.935081 2.589604 3.484844 11 12 13 14 15 11 H 0.000000 12 H 1.769663 0.000000 13 H 2.513248 2.525043 0.000000 14 H 4.181850 4.197575 4.818317 0.000000 15 C 2.762386 3.436696 2.202313 3.364011 0.000000 16 H 3.313048 4.219896 2.479719 4.330905 1.078140 17 C 3.277553 3.865567 3.364011 2.202313 1.342043 18 H 4.128326 4.890155 4.330911 2.479722 2.161951 19 C 4.345751 2.842205 3.955158 3.955165 4.480450 20 H 5.406523 3.824072 4.815158 4.815163 5.456049 21 H 3.887161 2.276597 4.072403 4.072416 4.684012 22 O 3.935086 2.589611 2.798139 4.357449 3.750735 23 O 4.566603 3.479916 4.357444 2.798141 4.144366 16 17 18 19 20 16 H 0.000000 17 C 2.161946 0.000000 18 H 2.616629 1.078147 0.000000 19 C 5.439891 4.480451 5.439898 0.000000 20 H 6.379116 5.456049 6.379122 1.099432 0.000000 21 H 5.658621 4.684015 5.658631 1.099085 1.859759 22 O 4.548821 4.144366 5.172151 1.438574 2.054588 23 O 5.172145 3.750734 4.548828 1.438574 2.054588 21 22 23 21 H 0.000000 22 O 2.082095 0.000000 23 O 2.082095 2.315694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949292 1.1847369 1.0819993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696728966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= -0.000005 0.000000 -0.000021 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671534436 A.U. after 8 cycles NFock= 7 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000144 0.000000176 -0.000003788 2 6 -0.000002618 -0.000001371 -0.000000116 3 6 -0.000002799 0.000001488 -0.000000029 4 6 0.000000152 -0.000000185 -0.000003766 5 1 0.000000162 0.000000178 -0.000000523 6 1 0.000000158 -0.000000183 -0.000000531 7 6 -0.000004678 -0.000000307 -0.000000805 8 1 -0.000000057 0.000000129 0.000000303 9 1 -0.000000764 0.000000252 0.000000139 10 6 -0.000004659 0.000000251 -0.000000812 11 1 -0.000000067 -0.000000126 0.000000291 12 1 -0.000000739 -0.000000248 0.000000124 13 1 -0.000000178 -0.000001416 -0.000000012 14 1 -0.000000178 0.000001256 -0.000000011 15 6 -0.000010974 0.000010127 0.000009290 16 1 0.000011573 -0.000009666 -0.000005324 17 6 -0.000008965 -0.000008036 0.000008283 18 1 0.000009175 0.000007636 -0.000004103 19 6 0.000018439 0.000000028 0.000018772 20 1 0.000000429 0.000000004 0.000004750 21 1 0.000004897 0.000000004 0.000001164 22 8 -0.000004214 0.000003076 -0.000011593 23 8 -0.000004240 -0.000003067 -0.000011704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018772 RMS 0.000005520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000003 Magnitude of corrector gradient = 0.0000458915 Magnitude of analytic gradient = 0.0000458551 Magnitude of difference = 0.0000003812 Angle between gradients (degrees)= 0.4740 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 64 Maximum DWI gradient std dev = 0.909124586 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407148 0.778366 -0.822886 2 6 0 0.815814 1.302216 -0.020306 3 6 0 0.815336 -1.302534 -0.018881 4 6 0 -0.407432 -0.779115 -0.822037 5 1 0 -0.460228 1.230050 -1.831934 6 1 0 -0.460672 -1.231880 -1.830592 7 6 0 0.738102 0.772727 1.435128 8 1 0 1.593609 1.160080 2.014770 9 1 0 -0.173412 1.167857 1.918426 10 6 0 0.737818 -0.771424 1.435972 11 1 0 1.593182 -1.158458 2.016040 12 1 0 -0.173842 -1.165690 1.919702 13 1 0 0.840498 -2.409328 -0.029740 14 1 0 0.841382 2.408988 -0.032376 15 6 0 2.034122 -0.671758 -0.667150 16 1 0 2.808453 -1.309411 -1.062382 17 6 0 2.034368 0.670284 -0.667885 18 1 0 2.808930 1.307218 -1.063814 19 6 0 -2.267278 0.000625 0.391430 20 1 0 -3.326273 0.000659 0.096000 21 1 0 -2.077322 0.001178 1.473973 22 8 0 -1.656013 -1.157663 -0.203724 23 8 0 -1.655588 1.158044 -0.204980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553766 0.000000 3 C 2.543824 2.604751 0.000000 4 C 1.557481 2.543824 1.553766 0.000000 5 H 1.106804 2.217090 3.365741 2.249317 0.000000 6 H 2.249317 3.365738 2.217090 1.106804 2.461931 7 C 2.531848 1.550704 2.535116 2.969049 3.509820 8 H 3.492997 2.183278 3.287235 3.976445 4.361225 9 H 2.778692 2.180666 3.291446 3.369808 3.761826 10 C 2.969047 2.535116 1.550704 2.531849 4.015025 11 H 3.976444 3.287236 2.183278 3.492998 4.972762 12 H 3.369803 3.291445 2.180666 2.778693 4.460534 13 H 3.513844 3.711638 1.107133 2.200605 4.264372 14 H 2.200605 1.107133 3.711638 3.513844 2.514456 15 C 2.843751 2.408165 1.517752 2.448817 3.345950 16 H 3.841388 3.446321 2.249768 3.268164 4.210148 17 C 2.448818 1.517752 2.408165 2.843749 2.809156 18 H 3.268163 2.249766 3.446318 3.841384 3.359071 19 C 2.353620 3.371813 3.371809 2.353619 3.117734 20 H 3.157605 4.343324 4.343321 3.157605 3.666408 21 H 2.944327 3.506537 3.506529 2.944325 3.879967 22 O 2.385631 3.492073 2.482483 1.443802 3.127643 23 O 1.443802 2.482482 3.492069 2.385631 2.020161 6 7 8 9 10 6 H 0.000000 7 C 4.015026 0.000000 8 H 4.972762 1.103594 0.000000 9 H 4.460538 1.104792 1.769663 0.000000 10 C 3.509821 1.544152 2.190456 2.196342 0.000000 11 H 4.361225 2.190455 2.318538 2.922692 1.103594 12 H 3.761829 2.196341 2.922692 2.333548 1.104791 13 H 2.514458 3.504540 4.181851 4.197573 2.200360 14 H 4.264369 2.200360 2.513250 2.525043 3.504539 15 C 2.809151 2.861080 3.277557 3.865566 2.472542 16 H 3.359068 3.854763 4.128328 4.890153 3.289184 17 C 3.345944 2.472542 2.762392 3.436696 2.861081 18 H 4.210139 3.289182 3.313055 4.219899 3.854762 19 C 3.117736 3.273799 4.345805 2.842257 3.273795 20 H 3.666413 4.348390 5.406586 3.824149 4.348387 21 H 3.879966 2.919488 3.887319 2.276741 2.919481 22 O 2.020160 3.484828 4.566585 3.479896 2.927150 23 O 3.127647 2.927145 3.935045 2.589555 3.484819 11 12 13 14 15 11 H 0.000000 12 H 1.769663 0.000000 13 H 2.513249 2.525043 0.000000 14 H 4.181851 4.197572 4.818317 0.000000 15 C 2.762393 3.436696 2.202313 3.364010 0.000000 16 H 3.313057 4.219901 2.479721 4.330908 1.078145 17 C 3.277559 3.865566 3.364011 2.202312 1.342043 18 H 4.128329 4.890151 4.330907 2.479719 2.161948 19 C 4.345800 2.842249 3.955191 3.955198 4.480484 20 H 5.406583 3.824144 4.815167 4.815171 5.456041 21 H 3.887311 2.276728 4.072513 4.072526 4.684146 22 O 3.935049 2.589562 2.798125 4.357447 3.750728 23 O 4.566576 3.479882 4.357442 2.798126 4.144362 16 17 18 19 20 16 H 0.000000 17 C 2.161949 0.000000 18 H 2.616629 1.078142 0.000000 19 C 5.439927 4.480486 5.439928 0.000000 20 H 6.379106 5.456042 6.379105 1.099431 0.000000 21 H 5.658757 4.684149 5.658760 1.099083 1.859755 22 O 4.548821 4.144363 5.172148 1.438571 2.054584 23 O 5.172149 3.750729 4.548821 1.438571 2.054584 21 22 23 21 H 0.000000 22 O 2.082086 0.000000 23 O 2.082086 2.315708 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949371 1.1847353 1.0819936 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695617824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= -0.000007 0.000000 -0.000009 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) = -0.113671526206 A.U. after 6 cycles NFock= 5 Conv=0.89D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000396 0.000000162 -0.000003620 2 6 -0.000002698 -0.000001551 0.000000122 3 6 -0.000002612 0.000001497 0.000000050 4 6 0.000000390 -0.000000177 -0.000003608 5 1 0.000000180 0.000000193 -0.000000507 6 1 0.000000177 -0.000000193 -0.000000502 7 6 -0.000004490 -0.000000414 -0.000000827 8 1 0.000000154 0.000000208 0.000000428 9 1 -0.000000897 0.000000333 0.000000260 10 6 -0.000004472 0.000000453 -0.000000921 11 1 0.000000243 -0.000000247 0.000000483 12 1 -0.000000980 -0.000000374 0.000000307 13 1 -0.000000174 -0.000001345 0.000000003 14 1 -0.000000178 0.000001401 0.000000006 15 6 -0.000009631 0.000008652 0.000008615 16 1 0.000009809 -0.000008221 -0.000004489 17 6 -0.000010331 -0.000009329 0.000009004 18 1 0.000010644 0.000008913 -0.000004913 19 6 0.000018647 0.000000033 0.000019671 20 1 -0.000001025 0.000000005 0.000004836 21 1 0.000005426 0.000000003 0.000002601 22 8 -0.000004278 0.000002395 -0.000013455 23 8 -0.000004301 -0.000002397 -0.000013545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019671 RMS 0.000005672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000467481 Magnitude of analytic gradient = 0.0000471186 Magnitude of difference = 0.0000027951 Angle between gradients (degrees)= 3.3827 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 64 Maximum DWI gradient std dev = 0.904154950 at pt 889 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407148 0.778366 -0.822886 2 6 0 0.815813 1.302216 -0.020306 3 6 0 0.815336 -1.302534 -0.018881 4 6 0 -0.407432 -0.779115 -0.822037 5 1 0 -0.460227 1.230051 -1.831935 6 1 0 -0.460671 -1.231880 -1.830593 7 6 0 0.738102 0.772727 1.435128 8 1 0 1.593610 1.160080 2.014770 9 1 0 -0.173413 1.167858 1.918427 10 6 0 0.737817 -0.771424 1.435972 11 1 0 1.593182 -1.158458 2.016040 12 1 0 -0.173843 -1.165691 1.919703 13 1 0 0.840497 -2.409328 -0.029740 14 1 0 0.841381 2.408988 -0.032376 15 6 0 2.034122 -0.671759 -0.667150 16 1 0 2.808449 -1.309408 -1.062380 17 6 0 2.034367 0.670284 -0.667885 18 1 0 2.808933 1.307220 -1.063814 19 6 0 -2.267273 0.000625 0.391439 20 1 0 -3.326275 0.000659 0.096025 21 1 0 -2.077298 0.001178 1.473981 22 8 0 -1.656015 -1.157663 -0.203728 23 8 0 -1.655590 1.158043 -0.204984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553766 0.000000 3 C 2.543824 2.604751 0.000000 4 C 1.557481 2.543824 1.553766 0.000000 5 H 1.106804 2.217090 3.365741 2.249317 0.000000 6 H 2.249317 3.365738 2.217090 1.106804 2.461931 7 C 2.531849 1.550704 2.535116 2.969049 3.509820 8 H 3.492998 2.183278 3.287236 3.976446 4.361225 9 H 2.778693 2.180666 3.291447 3.369809 3.761828 10 C 2.969047 2.535116 1.550704 2.531850 4.015026 11 H 3.976445 3.287236 2.183278 3.492999 4.972763 12 H 3.369805 3.291446 2.180666 2.778695 4.460536 13 H 3.513844 3.711638 1.107133 2.200604 4.264372 14 H 2.200605 1.107134 3.711639 3.513844 2.514456 15 C 2.843750 2.408165 1.517752 2.448816 3.345950 16 H 3.841384 3.446317 2.249765 3.268160 4.210144 17 C 2.448817 1.517752 2.408164 2.843748 2.809155 18 H 3.268166 2.249769 3.446322 3.841387 3.359073 19 C 2.353620 3.371808 3.371804 2.353620 3.117738 20 H 3.157614 4.343325 4.343323 3.157614 3.666424 21 H 2.944321 3.506521 3.506513 2.944318 3.879965 22 O 2.385630 3.492074 2.482484 1.443801 3.127641 23 O 1.443802 2.482483 3.492069 2.385631 2.020160 6 7 8 9 10 6 H 0.000000 7 C 4.015026 0.000000 8 H 4.972762 1.103595 0.000000 9 H 4.460540 1.104792 1.769664 0.000000 10 C 3.509821 1.544152 2.190456 2.196342 0.000000 11 H 4.361225 2.190456 2.318539 2.922693 1.103595 12 H 3.761831 2.196342 2.922693 2.333549 1.104792 13 H 2.514458 3.504539 4.181851 4.197574 2.200360 14 H 4.264369 2.200360 2.513251 2.525043 3.504539 15 C 2.809151 2.861080 3.277557 3.865567 2.472542 16 H 3.359064 3.854759 4.128324 4.890149 3.289180 17 C 3.345943 2.472541 2.762391 3.436696 2.861080 18 H 4.210141 3.289185 3.313057 4.219902 3.854765 19 C 3.117740 3.273791 4.345798 2.842249 3.273787 20 H 3.666428 4.348384 5.406580 3.824140 4.348381 21 H 3.879965 2.919465 3.887297 2.276720 2.919458 22 O 2.020159 3.484831 4.566588 3.479900 2.927154 23 O 3.127646 2.927148 3.935049 2.589560 3.484821 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 H 2.513249 2.525044 0.000000 14 H 4.181852 4.197573 4.818317 0.000000 15 C 2.762392 3.436697 2.202312 3.364011 0.000000 16 H 3.313054 4.219898 2.479719 4.330905 1.078140 17 C 3.277559 3.865566 3.364010 2.202313 1.342043 18 H 4.128331 4.890155 4.330910 2.479721 2.161951 19 C 4.345793 2.842241 3.955187 3.955194 4.480481 20 H 5.406576 3.824134 4.815169 4.815173 5.456046 21 H 3.887288 2.276706 4.072499 4.072512 4.684129 22 O 3.935054 2.589567 2.798126 4.357447 3.750729 23 O 4.566579 3.479886 4.357442 2.798128 4.144363 16 17 18 19 20 16 H 0.000000 17 C 2.161946 0.000000 18 H 2.616629 1.078147 0.000000 19 C 5.439920 4.480482 5.439928 0.000000 20 H 6.379108 5.456046 6.379115 1.099434 0.000000 21 H 5.658736 4.684131 5.658746 1.099086 1.859760 22 O 4.548818 4.144364 5.172152 1.438573 2.054588 23 O 5.172146 3.750729 4.548825 1.438573 2.054588 21 22 23 21 H 0.000000 22 O 2.082091 0.000000 23 O 2.082091 2.315707 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949359 1.1847356 1.0819943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695522598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.113671527489 A.U. after 5 cycles NFock= 4 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000228 0.000000157 -0.000003688 2 6 -0.000002608 -0.000001344 0.000000133 3 6 -0.000002784 0.000001482 0.000000201 4 6 0.000000232 -0.000000157 -0.000003671 5 1 0.000000202 0.000000171 -0.000000521 6 1 0.000000197 -0.000000178 -0.000000530 7 6 -0.000004456 -0.000000243 -0.000000489 8 1 -0.000000129 0.000000081 0.000000239 9 1 -0.000000637 0.000000215 0.000000125 10 6 -0.000004436 0.000000236 -0.000000542 11 1 -0.000000090 -0.000000101 0.000000261 12 1 -0.000000664 -0.000000234 0.000000136 13 1 -0.000000178 -0.000001406 0.000000007 14 1 -0.000000177 0.000001223 0.000000009 15 6 -0.000010867 0.000009982 0.000009253 16 1 0.000011376 -0.000009525 -0.000005288 17 6 -0.000008940 -0.000007973 0.000008280 18 1 0.000009070 0.000007576 -0.000004119 19 6 0.000018611 0.000000021 0.000019486 20 1 0.000000705 0.000000002 0.000005147 21 1 0.000005173 0.000000006 0.000000901 22 8 -0.000004902 0.000003263 -0.000012605 23 8 -0.000004925 -0.000003254 -0.000012724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019486 RMS 0.000005624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000467957 Magnitude of analytic gradient = 0.0000467167 Magnitude of difference = 0.0000003619 Angle between gradients (degrees)= 0.4328 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 64 Maximum DWI gradient std dev = 0.904882290 at pt 593 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407148 0.778366 -0.822886 2 6 0 0.815813 1.302216 -0.020305 3 6 0 0.815336 -1.302534 -0.018880 4 6 0 -0.407432 -0.779115 -0.822037 5 1 0 -0.460227 1.230051 -1.831935 6 1 0 -0.460671 -1.231880 -1.830593 7 6 0 0.738102 0.772727 1.435128 8 1 0 1.593609 1.160080 2.014771 9 1 0 -0.173413 1.167858 1.918427 10 6 0 0.737817 -0.771424 1.435973 11 1 0 1.593181 -1.158458 2.016040 12 1 0 -0.173843 -1.165690 1.919702 13 1 0 0.840498 -2.409329 -0.029739 14 1 0 0.841381 2.408988 -0.032376 15 6 0 2.034122 -0.671758 -0.667149 16 1 0 2.808456 -1.309413 -1.062382 17 6 0 2.034368 0.670284 -0.667884 18 1 0 2.808928 1.307216 -1.063811 19 6 0 -2.267274 0.000625 0.391437 20 1 0 -3.326275 0.000659 0.096018 21 1 0 -2.077305 0.001178 1.473980 22 8 0 -1.656014 -1.157663 -0.203727 23 8 0 -1.655589 1.158043 -0.204983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553766 0.000000 3 C 2.543824 2.604751 0.000000 4 C 1.557481 2.543824 1.553766 0.000000 5 H 1.106804 2.217090 3.365741 2.249317 0.000000 6 H 2.249317 3.365738 2.217090 1.106804 2.461931 7 C 2.531848 1.550704 2.535116 2.969049 3.509820 8 H 3.492997 2.183278 3.287235 3.976445 4.361224 9 H 2.778693 2.180666 3.291446 3.369809 3.761827 10 C 2.969047 2.535116 1.550704 2.531849 4.015026 11 H 3.976444 3.287236 2.183278 3.492998 4.972763 12 H 3.369804 3.291445 2.180666 2.778694 4.460535 13 H 3.513844 3.711639 1.107134 2.200605 4.264373 14 H 2.200604 1.107133 3.711638 3.513844 2.514456 15 C 2.843750 2.408164 1.517752 2.448816 3.345949 16 H 3.841392 3.446325 2.249771 3.268167 4.210152 17 C 2.448818 1.517752 2.408165 2.843749 2.809156 18 H 3.268160 2.249763 3.446315 3.841380 3.359068 19 C 2.353621 3.371809 3.371805 2.353620 3.117738 20 H 3.157612 4.343325 4.343323 3.157612 3.666420 21 H 2.944323 3.506525 3.506518 2.944321 3.879966 22 O 2.385630 3.492073 2.482483 1.443801 3.127642 23 O 1.443802 2.482483 3.492069 2.385631 2.020160 6 7 8 9 10 6 H 0.000000 7 C 4.015026 0.000000 8 H 4.972762 1.103594 0.000000 9 H 4.460539 1.104792 1.769663 0.000000 10 C 3.509821 1.544152 2.190455 2.196342 0.000000 11 H 4.361225 2.190455 2.318538 2.922692 1.103595 12 H 3.761830 2.196342 2.922693 2.333549 1.104792 13 H 2.514458 3.504540 4.181851 4.197574 2.200360 14 H 4.264369 2.200360 2.513250 2.525043 3.504539 15 C 2.809151 2.861079 3.277556 3.865566 2.472541 16 H 3.359070 3.854767 4.128331 4.890157 3.289187 17 C 3.345944 2.472542 2.762391 3.436696 2.861080 18 H 4.210135 3.289179 3.313052 4.219895 3.854758 19 C 3.117740 3.273792 4.345799 2.842250 3.273788 20 H 3.666424 4.348386 5.406581 3.824142 4.348383 21 H 3.879966 2.919471 3.887302 2.276725 2.919464 22 O 2.020160 3.484830 4.566586 3.479898 2.927152 23 O 3.127646 2.927147 3.935047 2.589559 3.484821 11 12 13 14 15 11 H 0.000000 12 H 1.769663 0.000000 13 H 2.513249 2.525044 0.000000 14 H 4.181851 4.197572 4.818317 0.000000 15 C 2.762392 3.436696 2.202313 3.364010 0.000000 16 H 3.313059 4.219904 2.479723 4.330912 1.078150 17 C 3.277559 3.865566 3.364011 2.202312 1.342043 18 H 4.128325 4.890147 4.330903 2.479717 2.161944 19 C 4.345794 2.842243 3.955188 3.955195 4.480481 20 H 5.406578 3.824136 4.815169 4.815173 5.456044 21 H 3.887294 2.276712 4.072503 4.072515 4.684133 22 O 3.935052 2.589565 2.798126 4.357447 3.750729 23 O 4.566578 3.479885 4.357442 2.798127 4.144362 16 17 18 19 20 16 H 0.000000 17 C 2.161953 0.000000 18 H 2.616630 1.078139 0.000000 19 C 5.439929 4.480483 5.439922 0.000000 20 H 6.379114 5.456046 6.379107 1.099433 0.000000 21 H 5.658749 4.684137 5.658744 1.099085 1.859759 22 O 4.548825 4.144364 5.172144 1.438573 2.054587 23 O 5.172154 3.750729 4.548818 1.438573 2.054588 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082090 2.315707 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949362 1.1847356 1.0819942 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695591844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.113671527175 A.U. after 5 cycles NFock= 4 Conv=0.26D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000278 0.000000137 -0.000003647 2 6 -0.000002846 -0.000001578 0.000000219 3 6 -0.000002491 0.000001326 0.000000022 4 6 0.000000246 -0.000000164 -0.000003647 5 1 0.000000190 0.000000188 -0.000000534 6 1 0.000000186 -0.000000182 -0.000000513 7 6 -0.000004475 -0.000000433 -0.000000800 8 1 0.000000175 0.000000216 0.000000441 9 1 -0.000000914 0.000000332 0.000000265 10 6 -0.000004448 0.000000357 -0.000000758 11 1 0.000000134 -0.000000196 0.000000410 12 1 -0.000000881 -0.000000324 0.000000254 13 1 -0.000000173 -0.000001197 0.000000005 14 1 -0.000000178 0.000001506 0.000000009 15 6 -0.000008063 0.000007142 0.000007825 16 1 0.000008063 -0.000006735 -0.000003604 17 6 -0.000011450 -0.000010548 0.000009573 18 1 0.000012085 0.000010113 -0.000005656 19 6 0.000018620 0.000000040 0.000019508 20 1 0.000000446 0.000000004 0.000005120 21 1 0.000005221 0.000000004 0.000001118 22 8 -0.000004846 0.000003124 -0.000012761 23 8 -0.000004877 -0.000003133 -0.000012850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019508 RMS 0.000005628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000467227 Magnitude of analytic gradient = 0.0000467501 Magnitude of difference = 0.0000001089 Angle between gradients (degrees)= 0.1292 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 64 Maximum DWI gradient std dev = 0.904692881 at pt 889 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407148 0.778366 -0.822887 2 6 0 0.815813 1.302215 -0.020305 3 6 0 0.815335 -1.302534 -0.018880 4 6 0 -0.407432 -0.779115 -0.822038 5 1 0 -0.460226 1.230051 -1.831936 6 1 0 -0.460670 -1.231880 -1.830594 7 6 0 0.738101 0.772727 1.435128 8 1 0 1.593610 1.160081 2.014772 9 1 0 -0.173415 1.167859 1.918428 10 6 0 0.737816 -0.771424 1.435972 11 1 0 1.593182 -1.158458 2.016041 12 1 0 -0.173845 -1.165691 1.919703 13 1 0 0.840497 -2.409333 -0.029739 14 1 0 0.841381 2.408993 -0.032376 15 6 0 2.034119 -0.671756 -0.667147 16 1 0 2.808490 -1.309442 -1.062398 17 6 0 2.034365 0.670281 -0.667882 18 1 0 2.808967 1.307249 -1.063829 19 6 0 -2.267270 0.000626 0.391441 20 1 0 -3.326274 0.000659 0.096031 21 1 0 -2.077291 0.001178 1.473983 22 8 0 -1.656015 -1.157663 -0.203729 23 8 0 -1.655590 1.158043 -0.204985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553766 0.000000 3 C 2.543823 2.604750 0.000000 4 C 1.557481 2.543824 1.553766 0.000000 5 H 1.106805 2.217090 3.365742 2.249318 0.000000 6 H 2.249318 3.365739 2.217090 1.106805 2.461932 7 C 2.531848 1.550704 2.535116 2.969049 3.509821 8 H 3.493000 2.183280 3.287237 3.976448 4.361227 9 H 2.778694 2.180667 3.291448 3.369810 3.761829 10 C 2.969047 2.535115 1.550704 2.531850 4.015027 11 H 3.976445 3.287236 2.183279 3.492999 4.972765 12 H 3.369805 3.291446 2.180667 2.778695 4.460537 13 H 3.513848 3.711643 1.107139 2.200608 4.264377 14 H 2.200608 1.107138 3.711643 3.513848 2.514459 15 C 2.843746 2.408160 1.517750 2.448814 3.345947 16 H 3.841437 3.446371 2.249809 3.268206 4.210192 17 C 2.448815 1.517750 2.408160 2.843745 2.809155 18 H 3.268205 2.249807 3.446368 3.841432 3.359103 19 C 2.353620 3.371806 3.371801 2.353619 3.117740 20 H 3.157615 4.343324 4.343321 3.157616 3.666428 21 H 2.944318 3.506515 3.506507 2.944316 3.879965 22 O 2.385630 3.492073 2.482484 1.443801 3.127642 23 O 1.443802 2.482483 3.492069 2.385630 2.020160 6 7 8 9 10 6 H 0.000000 7 C 4.015027 0.000000 8 H 4.972765 1.103597 0.000000 9 H 4.460542 1.104794 1.769667 0.000000 10 C 3.509822 1.544151 2.190457 2.196344 0.000000 11 H 4.361227 2.190456 2.318539 2.922695 1.103596 12 H 3.761832 2.196343 2.922695 2.333550 1.104793 13 H 2.514460 3.504544 4.181856 4.197580 2.200364 14 H 4.264374 2.200364 2.513254 2.525047 3.504544 15 C 2.809150 2.861075 3.277554 3.865564 2.472538 16 H 3.359100 3.854812 4.128372 4.890205 3.289226 17 C 3.345941 2.472538 2.762390 3.436695 2.861076 18 H 4.210182 3.289223 3.313086 4.219940 3.854809 19 C 3.117742 3.273786 4.345795 2.842244 3.273783 20 H 3.666432 4.348380 5.406577 3.824134 4.348377 21 H 3.879965 2.919457 3.887290 2.276712 2.919450 22 O 2.020160 3.484830 4.566590 3.479899 2.927154 23 O 3.127646 2.927148 3.935051 2.589560 3.484821 11 12 13 14 15 11 H 0.000000 12 H 1.769665 0.000000 13 H 2.513252 2.525047 0.000000 14 H 4.181856 4.197578 4.818327 0.000000 15 C 2.762391 3.436695 2.202316 3.364011 0.000000 16 H 3.313089 4.219942 2.479746 4.330961 1.078201 17 C 3.277556 3.865563 3.364011 2.202316 1.342037 18 H 4.128371 4.890201 4.330958 2.479744 2.161991 19 C 4.345790 2.842237 3.955188 3.955195 4.480475 20 H 5.406573 3.824129 4.815170 4.815174 5.456042 21 H 3.887281 2.276699 4.072497 4.072510 4.684119 22 O 3.935055 2.589567 2.798129 4.357451 3.750726 23 O 4.566580 3.479886 4.357446 2.798130 4.144359 16 17 18 19 20 16 H 0.000000 17 C 2.161994 0.000000 18 H 2.616691 1.078198 0.000000 19 C 5.439969 4.480476 5.439969 0.000000 20 H 6.379157 5.456043 6.379156 1.099434 0.000000 21 H 5.658782 4.684122 5.658783 1.099086 1.859760 22 O 4.548862 4.144360 5.172197 1.438573 2.054588 23 O 5.172199 3.750727 4.548862 1.438573 2.054588 21 22 23 21 H 0.000000 22 O 2.082091 0.000000 23 O 2.082091 2.315706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949348 1.1847356 1.0819943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1693078436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000001 0.000000 0.000000 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) = -0.113671527887 A.U. after 5 cycles NFock= 4 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000138 0.000000495 -0.000004072 2 6 -0.000001677 0.000001345 -0.000000241 3 6 -0.000001565 -0.000001400 -0.000000395 4 6 0.000000120 -0.000000508 -0.000004063 5 1 0.000000212 -0.000000028 -0.000000080 6 1 0.000000210 0.000000027 -0.000000069 7 6 -0.000004620 0.000000506 0.000000501 8 1 -0.000000875 -0.000000248 -0.000000277 9 1 0.000000162 -0.000000128 -0.000000271 10 6 -0.000004604 -0.000000169 0.000000087 11 1 -0.000000450 0.000000059 0.000000003 12 1 -0.000000257 -0.000000053 -0.000000054 13 1 -0.000000181 0.000001356 -0.000000005 14 1 -0.000000184 -0.000001315 0.000000003 15 6 0.000010226 -0.000009533 -0.000001567 16 1 -0.000010708 0.000009105 0.000006006 17 6 0.000009249 0.000008563 -0.000001073 18 1 -0.000009563 -0.000008118 0.000005410 19 6 0.000018459 0.000000028 0.000019337 20 1 0.000000694 0.000000002 0.000005157 21 1 0.000005183 0.000000004 0.000000958 22 8 -0.000004970 0.000003202 -0.000012597 23 8 -0.000004997 -0.000003196 -0.000012696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019337 RMS 0.000005422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000450707 Magnitude of analytic gradient = 0.0000450409 Magnitude of difference = 0.0000002384 Angle between gradients (degrees)= 0.3008 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 64 Maximum DWI gradient std dev = 0.905092671 at pt 593 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 5.11547 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000128 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622417 0.692685 -0.987312 2 6 0 1.131091 1.358622 0.126445 3 6 0 1.129800 -1.358589 0.127554 4 6 0 -0.622450 -0.693737 -0.986380 5 1 0 -0.332134 1.422409 -1.718930 6 1 0 -0.332908 -1.424201 -1.717624 7 6 0 0.722443 0.771132 1.452694 8 1 0 1.439186 1.142422 2.215824 9 1 0 -0.269187 1.161976 1.756045 10 6 0 0.722093 -0.769583 1.453463 11 1 0 1.439135 -1.140431 2.216528 12 1 0 -0.269523 -1.159697 1.757795 13 1 0 0.954009 -2.429630 0.030158 14 1 0 0.955804 2.429606 0.027799 15 6 0 2.040462 -0.709607 -0.680186 16 1 0 2.629185 -1.246880 -1.417024 17 6 0 2.041015 0.708149 -0.680810 18 1 0 2.630114 1.244275 -1.418205 19 6 0 -2.342832 0.000523 0.379110 20 1 0 -3.384655 0.000498 0.031948 21 1 0 -2.199537 0.001160 1.467227 22 8 0 -1.678096 -1.165278 -0.177880 23 8 0 -1.677687 1.165488 -0.179219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181449 0.000000 3 C 2.919061 2.717212 0.000000 4 C 1.386423 2.919840 2.180196 0.000000 5 H 1.073325 2.355951 3.644270 2.258094 0.000000 6 H 2.257959 3.645270 2.355525 1.073373 2.846611 7 C 2.787191 1.507008 2.541190 3.147008 3.405215 8 H 3.835694 2.123009 3.272865 4.227994 4.324147 9 H 2.805533 2.157555 3.310951 3.330069 3.485289 10 C 3.146954 2.541164 1.507047 2.786823 3.997537 11 H 4.227872 3.272400 2.122992 3.835139 5.019300 12 H 3.330385 3.311337 2.157626 2.805739 4.331144 13 H 3.642694 3.793611 1.089733 2.555758 4.421728 14 H 2.556976 1.089708 3.793501 3.643449 2.392548 15 C 3.025173 2.398996 1.379466 2.680505 3.354652 16 H 3.810444 3.378643 2.155541 3.326342 3.998207 17 C 2.681055 1.379398 2.398994 3.025344 2.686949 18 H 3.326993 2.155479 3.378640 3.810714 2.982797 19 C 2.303481 3.738504 3.737598 2.303535 3.235188 20 H 3.024561 4.716502 4.715566 3.024687 3.795430 21 H 2.998379 3.838422 3.837724 2.998378 3.957113 22 O 2.285096 3.788696 2.831066 1.410819 3.298875 23 O 1.410727 2.831954 3.787751 2.285115 2.060881 6 7 8 9 10 6 H 0.000000 7 C 3.998021 0.000000 8 H 5.019948 1.110830 0.000000 9 H 4.331137 1.108202 1.769270 0.000000 10 C 3.405488 1.540715 2.179720 2.192057 0.000000 11 H 4.324143 2.179716 2.282853 2.903702 1.110831 12 H 3.486046 2.192073 2.903313 2.321674 1.108201 13 H 2.392025 3.510286 4.215696 4.168277 2.198941 14 H 4.422568 2.198937 2.584174 2.468669 3.510264 15 C 2.686970 2.911862 3.489759 3.843504 2.508815 16 H 2.982583 3.992908 4.508042 4.926613 3.479154 17 C 3.355207 2.508872 2.990197 3.388401 2.911764 18 H 3.998739 3.479243 3.825552 4.299835 3.992824 19 C 3.235109 3.338013 4.356731 2.746803 3.337823 20 H 3.795251 4.413689 5.416894 3.745355 4.413515 21 H 3.957175 3.021761 3.886281 2.270938 3.021615 22 O 2.060918 3.488702 4.557712 3.337844 2.928952 23 O 3.298728 2.929041 3.930859 2.393560 3.488423 11 12 13 14 15 11 H 0.000000 12 H 1.769271 0.000000 13 H 2.584105 2.468702 0.000000 14 H 4.215366 4.168622 4.859238 0.000000 15 C 2.989675 3.388564 2.154866 3.395937 0.000000 16 H 3.824951 4.299952 2.509871 4.290020 1.085443 17 C 3.489137 3.843726 3.395985 2.154815 1.417756 18 H 4.507386 4.926860 4.290065 2.509831 2.170257 19 C 4.356737 2.746906 4.110544 4.111552 4.565048 20 H 5.416924 3.745484 4.972880 4.973949 5.517543 21 H 3.886466 2.270897 4.233056 4.233850 4.805639 22 O 3.930768 2.393940 2.927429 4.461269 3.779896 23 O 4.557570 3.337879 4.460329 2.928502 4.194232 16 17 18 19 20 16 H 0.000000 17 C 2.170275 0.000000 18 H 2.491155 1.085458 0.000000 19 C 5.431673 4.565335 5.432076 0.000000 20 H 6.310447 5.517852 6.310893 1.098143 0.000000 21 H 5.761343 4.805849 5.761647 1.097512 1.861326 22 O 4.482723 4.194574 5.089698 1.452999 2.077356 23 O 5.089286 3.780145 4.483129 1.453029 2.077386 21 22 23 21 H 0.000000 22 O 2.082992 0.000000 23 O 2.082972 2.330766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962047 1.0946123 1.0204712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2012959934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= -0.006323 0.000003 -0.004092 Rot= 1.000000 0.000000 0.000268 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) = -0.644717144115E-02 A.U. after 18 cycles NFock= 17 Conv=0.94D-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=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.47D-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 -0.009059163 -0.002870870 -0.007082290 2 6 0.010259628 0.003184274 0.005065210 3 6 0.010295481 -0.003187333 0.005080968 4 6 -0.009086235 0.002871784 -0.007112162 5 1 0.000755999 0.000114267 0.000976208 6 1 0.000749220 -0.000114297 0.000979832 7 6 -0.000095367 -0.000037692 -0.000527402 8 1 -0.000172325 -0.000068184 0.000180926 9 1 -0.000039446 0.000036913 -0.000277342 10 6 -0.000098042 0.000036242 -0.000527050 11 1 -0.000172464 0.000068531 0.000182401 12 1 -0.000036064 -0.000033759 -0.000281032 13 1 0.000144352 -0.000051192 0.000146850 14 1 0.000147731 0.000054888 0.000150416 15 6 -0.000556464 -0.002814889 0.001063996 16 1 -0.000443583 0.000171193 -0.000424856 17 6 -0.000545408 0.002810231 0.001052274 18 1 -0.000443258 -0.000171573 -0.000424081 19 6 -0.000791489 -0.000000076 0.000491864 20 1 -0.000052494 0.000000587 0.000034661 21 1 -0.000025606 -0.000000960 0.000014926 22 8 -0.000361749 -0.000281453 0.000618092 23 8 -0.000373252 0.000283369 0.000617591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010295481 RMS 0.002925330 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 = 0.000013995 at pt 24 Maximum DWI gradient std dev = 0.029643524 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.636626 0.687418 -0.998130 2 6 0 1.147442 1.363291 0.133995 3 6 0 1.146200 -1.363269 0.135133 4 6 0 -0.636706 -0.688465 -0.997243 5 1 0 -0.317780 1.428094 -1.705208 6 1 0 -0.318614 -1.429912 -1.703899 7 6 0 0.722382 0.771082 1.452012 8 1 0 1.435746 1.141177 2.219792 9 1 0 -0.270149 1.162406 1.750842 10 6 0 0.722033 -0.769532 1.452781 11 1 0 1.435678 -1.139176 2.220523 12 1 0 -0.270495 -1.160113 1.752554 13 1 0 0.957544 -2.431596 0.033318 14 1 0 0.959388 2.431594 0.031000 15 6 0 2.039343 -0.714233 -0.678258 16 1 0 2.621714 -1.244322 -1.425249 17 6 0 2.039903 0.712774 -0.678891 18 1 0 2.622654 1.241713 -1.426415 19 6 0 -2.344080 0.000523 0.379842 20 1 0 -3.385822 0.000504 0.032619 21 1 0 -2.200095 0.001148 1.467758 22 8 0 -1.678672 -1.165646 -0.177134 23 8 0 -1.678274 1.165859 -0.178474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218425 0.000000 3 C 2.944159 2.726560 0.000000 4 C 1.375883 2.944926 2.217293 0.000000 5 H 1.072485 2.352391 3.649904 2.254496 0.000000 6 H 2.254402 3.650912 2.352055 1.072515 2.858006 7 C 2.803052 1.506172 2.543470 3.158520 3.388457 8 H 3.854302 2.117310 3.271374 4.241693 4.308457 9 H 2.813675 2.159655 3.315960 3.333476 3.466575 10 C 3.158421 2.543444 1.506200 2.802742 3.985432 11 H 4.241535 3.270936 2.117278 3.853821 5.007680 12 H 3.333720 3.316300 2.159710 2.813884 4.319395 13 H 3.651508 3.800969 1.089624 2.577245 4.421100 14 H 2.578473 1.089607 3.800885 3.652337 2.377517 15 C 3.037722 2.402364 1.371334 2.695116 3.346673 16 H 3.811932 3.377035 2.150833 3.333087 3.982563 17 C 2.695620 1.371293 2.402352 3.037936 2.669022 18 H 3.333703 2.150793 3.377022 3.812244 2.959495 19 C 2.299137 3.756102 3.755245 2.299172 3.239025 20 H 3.015357 4.734760 4.733879 3.015450 3.804069 21 H 2.999334 3.852319 3.851650 2.999330 3.955629 22 O 2.278978 3.805160 2.848941 1.409246 3.303714 23 O 1.409174 2.849787 3.804272 2.278983 2.061705 6 7 8 9 10 6 H 0.000000 7 C 3.985953 0.000000 8 H 5.008356 1.111461 0.000000 9 H 4.319456 1.107949 1.769305 0.000000 10 C 3.388758 1.540614 2.179106 2.192179 0.000000 11 H 4.308499 2.179102 2.280353 2.903055 1.111465 12 H 3.467301 2.192178 2.902672 2.322520 1.107939 13 H 2.376946 3.510717 4.215928 4.168209 2.198362 14 H 4.422035 2.198351 2.585131 2.465857 3.510699 15 C 2.669100 2.911803 3.493647 3.841361 2.505932 16 H 2.959327 3.993488 4.514803 4.923694 3.480988 17 C 3.347290 2.505995 2.991805 3.382619 2.911708 18 H 3.983169 3.481073 3.835842 4.297622 3.993400 19 C 3.238925 3.338637 4.355869 2.744231 3.338448 20 H 3.803861 4.414274 5.415938 3.742957 4.414101 21 H 3.955668 3.022238 3.883885 2.270099 3.022086 22 O 2.061700 3.488565 4.557004 3.334795 2.928636 23 O 3.303577 2.928734 3.930574 2.388533 3.488296 11 12 13 14 15 11 H 0.000000 12 H 1.769311 0.000000 13 H 2.585117 2.465871 0.000000 14 H 4.215598 4.168539 4.863191 0.000000 15 C 2.991308 3.382751 2.150805 3.400821 0.000000 16 H 3.835283 4.297720 2.511275 4.289097 1.085424 17 C 3.493052 3.841559 3.400854 2.150768 1.427008 18 H 4.514167 4.923913 4.289127 2.511241 2.173871 19 C 4.355869 2.744298 4.115337 4.116393 4.565616 20 H 5.415964 3.743057 4.977945 4.979061 5.518026 21 H 3.884050 2.270020 4.236336 4.237178 4.805204 22 O 3.930475 2.388867 2.931987 4.465738 3.778694 23 O 4.556871 3.334795 4.464759 2.933125 4.195856 16 17 18 19 20 16 H 0.000000 17 C 2.173886 0.000000 18 H 2.486035 1.085434 0.000000 19 C 5.428361 4.565909 5.428772 0.000000 20 H 6.305987 5.518340 6.306439 1.098085 0.000000 21 H 5.759386 4.805424 5.759700 1.097403 1.861605 22 O 4.478538 4.196192 5.085025 1.453596 2.078044 23 O 5.084616 3.778961 4.478961 1.453623 2.078060 21 22 23 21 H 0.000000 22 O 2.083017 0.000000 23 O 2.083010 2.331506 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8910744 1.0906942 1.0171131 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9618676559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000118 0.000000 0.000183 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) = -0.889763289399E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=7.56D-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 -0.014176614 -0.004015629 -0.011229017 2 6 0.015968587 0.005028911 0.008032339 3 6 0.016000795 -0.005038965 0.008057408 4 6 -0.014210337 0.004016047 -0.011259097 5 1 0.001042236 0.000271756 0.001240310 6 1 0.001042432 -0.000272310 0.001240273 7 6 0.000123922 -0.000015613 -0.000605310 8 1 -0.000336912 -0.000125807 0.000385498 9 1 -0.000075962 0.000038449 -0.000502331 10 6 0.000124326 0.000016680 -0.000602949 11 1 -0.000338042 0.000126566 0.000387303 12 1 -0.000076772 -0.000038552 -0.000503600 13 1 0.000410092 -0.000189391 0.000337843 14 1 0.000412092 0.000190518 0.000338928 15 6 -0.000600550 -0.003793725 0.001497396 16 1 -0.000637801 0.000238712 -0.000661416 17 6 -0.000599226 0.003795355 0.001493302 18 1 -0.000637276 -0.000238568 -0.000660352 19 6 -0.001363051 0.000002000 0.000801751 20 1 -0.000101121 0.000000115 0.000058960 21 1 -0.000059841 -0.000000356 0.000048779 22 8 -0.000951799 -0.000487241 0.001051585 23 8 -0.000959178 0.000491049 0.001052398 ------------------------------------------------------------------- Cartesian Forces: Max 0.016000795 RMS 0.004552224 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 = 0.000016866 at pt 45 Maximum DWI gradient std dev = 0.018446786 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.651004 0.683319 -1.009457 2 6 0 1.163611 1.368322 0.142081 3 6 0 1.162401 -1.368309 0.143244 4 6 0 -0.651116 -0.684367 -1.008598 5 1 0 -0.305572 1.433025 -1.693008 6 1 0 -0.306399 -1.434851 -1.691696 7 6 0 0.722649 0.771083 1.451521 8 1 0 1.431346 1.139649 2.225133 9 1 0 -0.271303 1.162751 1.744493 10 6 0 0.722300 -0.769532 1.452294 11 1 0 1.431266 -1.137637 2.225887 12 1 0 -0.271659 -1.160460 1.746192 13 1 0 0.963673 -2.434379 0.037991 14 1 0 0.965538 2.434386 0.035683 15 6 0 2.038787 -0.717967 -0.676748 16 1 0 2.614530 -1.241778 -1.433302 17 6 0 2.039348 0.716510 -0.677385 18 1 0 2.615475 1.239170 -1.434454 19 6 0 -2.345511 0.000526 0.380662 20 1 0 -3.387180 0.000505 0.033363 21 1 0 -2.200904 0.001144 1.468401 22 8 0 -1.679544 -1.166026 -0.176311 23 8 0 -1.679152 1.166241 -0.177651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255681 0.000000 3 C 2.970915 2.736631 0.000000 4 C 1.367686 2.971671 2.254630 0.000000 5 H 1.071739 2.351646 3.657080 2.251925 0.000000 6 H 2.251854 3.658066 2.351341 1.071764 2.867877 7 C 2.819759 1.505249 2.545971 3.171396 3.373940 8 H 3.873886 2.112600 3.270543 4.256842 4.295904 9 H 2.821040 2.160778 3.320507 3.337006 3.448280 10 C 3.171271 2.545944 1.505269 2.819488 3.975010 11 H 4.256663 3.270125 2.112558 3.873456 4.998265 12 H 3.337218 3.320830 2.160826 2.821263 4.307600 13 H 3.663928 3.809375 1.089530 2.601045 4.423139 14 H 2.602260 1.089517 3.809306 3.664793 2.367871 15 C 3.051110 2.406038 1.365058 2.710503 3.339996 16 H 3.814362 3.376332 2.147134 3.339988 3.968503 17 C 2.710972 1.365027 2.406022 3.051353 2.653966 18 H 3.340580 2.147103 3.376315 3.814703 2.938868 19 C 2.295646 3.773821 3.772999 2.295669 3.242455 20 H 3.006720 4.753151 4.752306 3.006789 3.811663 21 H 3.001222 3.866299 3.865652 3.001215 3.954374 22 O 2.274226 3.822019 2.866999 1.407964 3.308056 23 O 1.407907 2.867816 3.821170 2.274221 2.062572 6 7 8 9 10 6 H 0.000000 7 C 3.975537 0.000000 8 H 4.998936 1.112011 0.000000 9 H 4.307686 1.107780 1.769340 0.000000 10 C 3.374247 1.540615 2.178302 2.192338 0.000000 11 H 4.295960 2.178300 2.277286 2.902114 1.112016 12 H 3.448996 2.192336 2.901743 2.323212 1.107770 13 H 2.367268 3.511573 4.216157 4.168531 2.197777 14 H 4.424099 2.197765 2.585927 2.463100 3.511559 15 C 2.654042 2.911875 3.498663 3.838753 2.503720 16 H 2.938685 3.994123 4.522749 4.920179 3.482845 17 C 3.340616 2.503781 2.995552 3.376942 2.911781 18 H 3.969120 3.482922 3.847680 4.294767 3.994034 19 C 3.242368 3.339776 4.354805 2.741011 3.339588 20 H 3.811467 4.415389 5.414767 3.739983 4.415218 21 H 3.954420 3.023286 3.880990 2.269123 3.023132 22 O 2.062567 3.488949 4.556393 3.331041 2.928894 23 O 3.307939 2.928993 3.930557 2.382580 3.488683 11 12 13 14 15 11 H 0.000000 12 H 1.769345 0.000000 13 H 2.585937 2.463101 0.000000 14 H 4.215833 4.168863 4.868766 0.000000 15 C 2.995078 3.377070 2.147740 3.405401 0.000000 16 H 3.847157 4.294866 2.512434 4.288504 1.085463 17 C 3.498087 3.838945 3.405428 2.147704 1.434478 18 H 4.522130 4.920394 4.288532 2.512396 2.176482 19 C 4.354804 2.741063 4.122728 4.123801 4.566882 20 H 5.414791 3.740067 4.985841 4.986976 5.519201 21 H 3.881143 2.269026 4.241744 4.242606 4.805597 22 O 3.930459 2.382896 2.939599 4.472624 3.778516 23 O 4.556265 3.331028 4.471632 2.940763 4.197905 16 17 18 19 20 16 H 0.000000 17 C 2.176496 0.000000 18 H 2.480949 1.085471 0.000000 19 C 5.425476 4.567175 5.425888 0.000000 20 H 6.301975 5.519514 6.302431 1.098040 0.000000 21 H 5.757876 4.805818 5.758193 1.097309 1.861877 22 O 4.474912 4.198235 5.080854 1.454157 2.078648 23 O 5.080444 3.778788 4.475342 1.454180 2.078660 21 22 23 21 H 0.000000 22 O 2.083069 0.000000 23 O 2.083066 2.332267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851779 1.0862950 1.0134018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6719171375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.120798115179E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.016627487 -0.003577493 -0.013481851 2 6 0.018421721 0.006093486 0.009770784 3 6 0.018456358 -0.006104339 0.009798590 4 6 -0.016662701 0.003576277 -0.013513458 5 1 0.000993661 0.000300291 0.001202676 6 1 0.000994592 -0.000300476 0.001203315 7 6 0.000543270 0.000044744 -0.000438178 8 1 -0.000490259 -0.000167381 0.000583041 9 1 -0.000110348 0.000029029 -0.000687570 10 6 0.000543781 -0.000043960 -0.000434286 11 1 -0.000491443 0.000168710 0.000585203 12 1 -0.000111230 -0.000029315 -0.000688735 13 1 0.000745025 -0.000312009 0.000542810 14 1 0.000746675 0.000312821 0.000543460 15 6 -0.000171122 -0.003598882 0.001366843 16 1 -0.000696607 0.000259669 -0.000748607 17 6 -0.000170664 0.003600550 0.001362896 18 1 -0.000696073 -0.000259393 -0.000747337 19 6 -0.001788033 0.000002878 0.001015367 20 1 -0.000140375 0.000000140 0.000077617 21 1 -0.000090583 -0.000000313 0.000064769 22 8 -0.001595741 -0.000572876 0.001309939 23 8 -0.001602416 0.000577845 0.001312711 ------------------------------------------------------------------- Cartesian Forces: Max 0.018456358 RMS 0.005309925 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 = 0.010303041 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.665454 0.680291 -1.021162 2 6 0 1.179577 1.373558 0.150560 3 6 0 1.178395 -1.373555 0.151746 4 6 0 -0.665594 -0.681340 -1.020330 5 1 0 -0.295981 1.437163 -1.682841 6 1 0 -0.296796 -1.438994 -1.681522 7 6 0 0.723280 0.771137 1.451269 8 1 0 1.425919 1.137947 2.231860 9 1 0 -0.272651 1.162945 1.737009 10 6 0 0.722931 -0.769586 1.452045 11 1 0 1.425828 -1.135920 2.232637 12 1 0 -0.273016 -1.160657 1.738697 13 1 0 0.972699 -2.437977 0.044280 14 1 0 0.974578 2.437991 0.041976 15 6 0 2.038727 -0.720916 -0.675608 16 1 0 2.607765 -1.239345 -1.441011 17 6 0 2.039289 0.719460 -0.676248 18 1 0 2.608715 1.236741 -1.442150 19 6 0 -2.347130 0.000528 0.381559 20 1 0 -3.388762 0.000507 0.034224 21 1 0 -2.201926 0.001141 1.469119 22 8 0 -1.680739 -1.166396 -0.175448 23 8 0 -1.680351 1.166615 -0.176785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292966 0.000000 3 C 2.998962 2.747114 0.000000 4 C 1.361631 2.999708 2.291991 0.000000 5 H 1.071067 2.354289 3.666010 2.250242 0.000000 6 H 2.250189 3.666968 2.354006 1.071087 2.876157 7 C 2.837208 1.504315 2.548645 3.185508 3.362310 8 H 3.894283 2.109030 3.270440 4.273286 4.287115 9 H 2.827499 2.161051 3.324518 3.340465 3.430905 10 C 3.185358 2.548618 1.504329 2.836975 3.966791 11 H 4.273089 3.270041 2.108980 3.893903 4.991628 12 H 3.340647 3.324824 2.161095 2.827736 4.296059 13 H 3.679987 3.818625 1.089429 2.627389 4.428228 14 H 2.628588 1.089419 3.818570 3.680881 2.364523 15 C 3.065189 2.409878 1.360376 2.726491 3.335068 16 H 3.817753 3.376402 2.144292 3.347122 3.956503 17 C 2.726927 1.360354 2.409860 3.065457 2.642312 18 H 3.347693 2.144267 3.376383 3.818123 2.921534 19 C 2.292976 3.791601 3.790811 2.292989 3.245440 20 H 2.998725 4.771638 4.770826 2.998773 3.818061 21 H 3.003912 3.880295 3.879669 3.003906 3.953433 22 O 2.270746 3.839148 2.885242 1.406991 3.311844 23 O 1.406947 2.886030 3.838336 2.270734 2.063463 6 7 8 9 10 6 H 0.000000 7 C 3.967318 0.000000 8 H 4.992287 1.112463 0.000000 9 H 4.296163 1.107717 1.769362 0.000000 10 C 3.362617 1.540723 2.177380 2.192501 0.000000 11 H 4.287182 2.177378 2.273867 2.900906 1.112469 12 H 3.431608 2.192498 2.900547 2.323603 1.107708 13 H 2.363890 3.512868 4.216414 4.169276 2.197207 14 H 4.429204 2.197194 2.586391 2.460581 3.512858 15 C 2.642379 2.912083 3.504893 3.835637 2.502118 16 H 2.921332 3.994823 4.531916 4.916056 3.484688 17 C 3.335685 2.502175 3.001408 3.371284 2.911991 18 H 3.957126 3.484756 3.860974 4.291243 3.994733 19 C 3.245365 3.341487 4.353532 2.737137 3.341301 20 H 3.817879 4.417100 5.413366 3.736427 4.416931 21 H 3.953485 3.024903 3.877546 2.267963 3.024748 22 O 2.063460 3.489921 4.555925 3.326564 2.929816 23 O 3.311745 2.929915 3.930815 2.375761 3.489659 11 12 13 14 15 11 H 0.000000 12 H 1.769367 0.000000 13 H 2.586423 2.460569 0.000000 14 H 4.216096 4.169608 4.875970 0.000000 15 C 3.000960 3.371409 2.145450 3.409697 0.000000 16 H 3.860487 4.291344 2.513215 4.288282 1.085549 17 C 3.504338 3.835826 3.409719 2.145415 1.440376 18 H 4.531313 4.916267 4.288307 2.513173 2.178277 19 C 4.353529 2.737175 4.132957 4.134040 4.568788 20 H 5.413388 3.736496 4.996864 4.998012 5.521046 21 H 3.877688 2.267849 4.249436 4.250312 4.806699 22 O 3.930720 2.376061 2.950582 4.482141 3.779291 23 O 4.555801 3.326538 4.481141 2.951762 4.200373 16 17 18 19 20 16 H 0.000000 17 C 2.178290 0.000000 18 H 2.476087 1.085555 0.000000 19 C 5.423102 4.569080 5.423517 0.000000 20 H 6.298563 5.521359 6.299023 1.098016 0.000000 21 H 5.756804 4.806921 5.757122 1.097211 1.862124 22 O 4.471940 4.200698 5.077304 1.454663 2.079174 23 O 5.076894 3.779567 4.472376 1.454682 2.079183 21 22 23 21 H 0.000000 22 O 2.083117 0.000000 23 O 2.083115 2.333011 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786244 1.0814357 1.0093736 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3340130771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155614428552E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.017413665 -0.002736126 -0.014408105 2 6 0.019069978 0.006436777 0.010507806 3 6 0.019103782 -0.006447619 0.010536052 4 6 -0.017447125 0.002733563 -0.014438573 5 1 0.000771066 0.000268478 0.000999283 6 1 0.000772339 -0.000268560 0.001000181 7 6 0.001007700 0.000106976 -0.000142658 8 1 -0.000616857 -0.000185346 0.000739235 9 1 -0.000131248 0.000010179 -0.000827595 10 6 0.001008645 -0.000106371 -0.000137460 11 1 -0.000618041 0.000187009 0.000741634 12 1 -0.000132155 -0.000010629 -0.000828710 13 1 0.001075442 -0.000410198 0.000728716 14 1 0.001076585 0.000410773 0.000728934 15 6 0.000282147 -0.002981684 0.001092378 16 1 -0.000676278 0.000252760 -0.000740979 17 6 0.000281362 0.002983389 0.001089137 18 1 -0.000675723 -0.000252398 -0.000739688 19 6 -0.002082835 0.000003198 0.001137003 20 1 -0.000171105 0.000000196 0.000095095 21 1 -0.000114751 -0.000000290 0.000075144 22 8 -0.002181911 -0.000563945 0.001394484 23 8 -0.002187352 0.000569868 0.001398686 ------------------------------------------------------------------- Cartesian Forces: Max 0.019103782 RMS 0.005551381 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 = 0.007197750 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.679893 0.678094 -1.033099 2 6 0 1.195361 1.378806 0.159260 3 6 0 1.194206 -1.378812 0.160469 4 6 0 -0.680060 -0.679146 -1.032291 5 1 0 -0.289207 1.440517 -1.674969 6 1 0 -0.290009 -1.442352 -1.673642 7 6 0 0.724279 0.771234 1.451280 8 1 0 1.419509 1.136216 2.239811 9 1 0 -0.274140 1.162946 1.728457 10 6 0 0.723931 -0.769683 1.452061 11 1 0 1.419407 -1.134172 2.240612 12 1 0 -0.274515 -1.160664 1.730136 13 1 0 0.984669 -2.442299 0.052162 14 1 0 0.986557 2.442318 0.049859 15 6 0 2.039039 -0.723218 -0.674749 16 1 0 2.601512 -1.237070 -1.448222 17 6 0 2.039600 0.721764 -0.675392 18 1 0 2.602467 1.234469 -1.449347 19 6 0 -2.348930 0.000531 0.382516 20 1 0 -3.390580 0.000509 0.035243 21 1 0 -2.203130 0.001138 1.469899 22 8 0 -1.682249 -1.166731 -0.174591 23 8 0 -1.681864 1.166954 -0.175926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.330084 0.000000 3 C 3.027823 2.757618 0.000000 4 C 1.357240 3.028558 2.329181 0.000000 5 H 1.070477 2.360539 3.676678 2.249171 0.000000 6 H 2.249132 3.677606 2.360274 1.070493 2.882869 7 C 2.855260 1.503456 2.551416 3.200608 3.353882 8 H 3.915265 2.106605 3.271053 4.290731 4.282266 9 H 2.833003 2.160651 3.327936 3.343621 3.414759 10 C 3.200438 2.551389 1.503465 2.855065 3.961029 11 H 4.290519 3.270670 2.106552 3.914933 4.988002 12 H 3.343774 3.328227 2.160691 2.833254 4.284984 13 H 3.699380 3.828408 1.089331 2.656326 4.436440 14 H 2.657506 1.089323 3.828366 3.700297 2.367743 15 C 3.079721 2.413684 1.356884 2.742859 3.332105 16 H 3.822016 3.376991 2.142075 3.354548 3.946789 17 C 2.743265 1.356867 2.413664 3.080012 2.634218 18 H 3.355101 2.142055 3.376972 3.822413 2.907773 19 C 2.291013 3.809394 3.808635 2.291018 3.247962 20 H 2.991371 4.790192 4.789413 2.991401 3.823214 21 H 3.007244 3.894289 3.893682 3.007238 3.952860 22 O 2.268289 3.856405 2.903660 1.406333 3.315033 23 O 1.406298 2.904419 3.855627 2.268271 2.064330 6 7 8 9 10 6 H 0.000000 7 C 3.961550 0.000000 8 H 4.988644 1.112806 0.000000 9 H 4.285103 1.107748 1.769363 0.000000 10 C 3.354188 1.540917 2.176425 2.192623 0.000000 11 H 4.282343 2.176424 2.270389 2.899510 1.112812 12 H 3.415449 2.192619 2.899162 2.323610 1.107739 13 H 2.367086 3.514560 4.216712 4.170414 2.196667 14 H 4.437424 2.196655 2.586356 2.458423 3.514554 15 C 2.634275 2.912384 3.512260 3.831947 2.500998 16 H 2.907550 3.995548 4.542158 4.911287 3.486460 17 C 3.332713 2.501050 3.009101 3.365491 2.912294 18 H 3.947416 3.486520 3.875427 4.287007 3.995459 19 C 3.247899 3.343778 4.352063 2.732676 3.343595 20 H 3.823046 4.419417 5.411738 3.732349 4.419250 21 H 3.952916 3.027064 3.873587 2.266639 3.026908 22 O 2.064329 3.491496 4.555634 3.321409 2.931442 23 O 3.314949 2.931538 3.931315 2.368201 3.491239 11 12 13 14 15 11 H 0.000000 12 H 1.769367 0.000000 13 H 2.586408 2.458400 0.000000 14 H 4.216402 4.170744 4.884618 0.000000 15 C 3.008680 3.365614 2.143673 3.413707 0.000000 16 H 3.874978 4.287112 2.513546 4.288383 1.085670 17 C 3.511726 3.832131 3.413724 2.143641 1.444983 18 H 4.541574 4.911497 4.288406 2.513501 2.179448 19 C 4.352061 2.732699 4.146014 4.147102 4.571202 20 H 5.411758 3.732405 5.011028 5.012182 5.523463 21 H 3.873719 2.266509 4.259392 4.260279 4.808347 22 O 3.931226 2.368488 2.964953 4.494234 3.780853 23 O 4.555515 3.321370 4.493231 2.966142 4.203176 16 17 18 19 20 16 H 0.000000 17 C 2.179459 0.000000 18 H 2.471539 1.085676 0.000000 19 C 5.421267 4.571492 5.421684 0.000000 20 H 6.295828 5.523773 6.296292 1.098014 0.000000 21 H 5.756142 4.808569 5.756463 1.097114 1.862330 22 O 4.469642 4.203496 5.074402 1.455105 2.079633 23 O 5.073990 3.781131 4.470084 1.455121 2.079639 21 22 23 21 H 0.000000 22 O 2.083166 0.000000 23 O 2.083166 2.333685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716217 1.0761785 1.0050987 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9568593141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.190973477140E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=3.65D-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 -0.017242547 -0.001948100 -0.014456647 2 6 0.018753862 0.006265804 0.010570840 3 6 0.018785253 -0.006275932 0.010597778 4 6 -0.017272276 0.001944431 -0.014484484 5 1 0.000487978 0.000214606 0.000730848 6 1 0.000489251 -0.000214606 0.000731843 7 6 0.001436202 0.000152597 0.000187555 8 1 -0.000709318 -0.000179704 0.000841176 9 1 -0.000138100 -0.000012734 -0.000922380 10 6 0.001437590 -0.000152196 0.000193694 11 1 -0.000710478 0.000181585 0.000843677 12 1 -0.000138979 0.000012148 -0.000923449 13 1 0.001359147 -0.000475170 0.000878887 14 1 0.001359766 0.000475485 0.000878729 15 6 0.000621374 -0.002318583 0.000826464 16 1 -0.000613029 0.000230468 -0.000680120 17 6 0.000619655 0.002320278 0.000823735 18 1 -0.000612488 -0.000230064 -0.000678920 19 6 -0.002273134 0.000003189 0.001187540 20 1 -0.000194483 0.000000256 0.000112208 21 1 -0.000130042 -0.000000271 0.000080263 22 8 -0.002655610 -0.000483025 0.001327722 23 8 -0.002659590 0.000489538 0.001333040 ------------------------------------------------------------------- Cartesian Forces: Max 0.018785253 RMS 0.005496482 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 = 0.005226072 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.694276 0.676509 -1.045127 2 6 0 1.210990 1.383907 0.168055 3 6 0 1.209861 -1.383921 0.169286 4 6 0 -0.694466 -0.677564 -1.044342 5 1 0 -0.285248 1.443146 -1.669469 6 1 0 -0.286036 -1.444984 -1.668134 7 6 0 0.725639 0.771362 1.451562 8 1 0 1.412216 1.134604 2.248755 9 1 0 -0.275701 1.162732 1.718947 10 6 0 0.725293 -0.769810 1.452348 11 1 0 1.412103 -1.132541 2.249583 12 1 0 -0.276086 -1.160457 1.720615 13 1 0 0.999478 -2.447210 0.061558 14 1 0 1.001370 2.447231 0.059251 15 6 0 2.039617 -0.725011 -0.674100 16 1 0 2.595846 -1.234985 -1.454825 17 6 0 2.040177 0.723558 -0.674745 18 1 0 2.596806 1.232387 -1.455939 19 6 0 -2.350901 0.000534 0.383519 20 1 0 -3.392642 0.000512 0.036458 21 1 0 -2.204472 0.001136 1.470722 22 8 0 -1.684060 -1.167007 -0.173795 23 8 0 -1.683676 1.167234 -0.175125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.366910 0.000000 3 C 3.057108 2.767829 0.000000 4 C 1.354074 3.057831 2.366071 0.000000 5 H 1.069971 2.370387 3.688994 2.248479 0.000000 6 H 2.248451 3.689892 2.370137 1.069983 2.888131 7 C 2.873780 1.502720 2.554201 3.216461 3.348734 8 H 3.936600 2.105221 3.272325 4.308892 4.281246 9 H 2.837556 2.159730 3.330734 3.346314 3.400013 10 C 3.216271 2.554175 1.502726 2.873619 3.957791 11 H 4.308667 3.271959 2.105167 3.936315 4.987398 12 H 3.346440 3.331009 2.159767 2.837818 4.274518 13 H 3.721716 3.838429 1.089243 2.687769 4.447678 14 H 2.688926 1.089236 3.838398 3.722649 2.377403 15 C 3.094526 2.417309 1.354237 2.759446 3.331166 16 H 3.827082 3.377893 2.140297 3.362345 3.939436 17 C 2.759824 1.354224 2.417288 3.094837 2.629616 18 H 3.362883 2.140280 3.377874 3.827505 2.897628 19 C 2.289625 3.827169 3.826439 2.289625 3.250049 20 H 2.984624 4.808797 4.808048 2.984639 3.827176 21 H 3.011033 3.908245 3.907657 3.011030 3.952672 22 O 2.266593 3.873673 2.922248 1.405953 3.317622 23 O 1.405926 2.922980 3.872927 2.266573 2.065137 6 7 8 9 10 6 H 0.000000 7 C 3.958305 0.000000 8 H 4.988021 1.113036 0.000000 9 H 4.274647 1.107858 1.769337 0.000000 10 C 3.349038 1.541172 2.175528 2.192666 0.000000 11 H 4.281332 2.175527 2.267146 2.898024 1.113043 12 H 3.400687 2.192662 2.897689 2.323190 1.107850 13 H 2.376728 3.516575 4.217058 4.171894 2.196166 14 H 4.448664 2.196154 2.585674 2.456713 3.516573 15 C 2.629663 2.912749 3.520637 3.827656 2.500247 16 H 2.897386 3.996271 4.553288 4.905880 3.488124 17 C 3.331766 2.500295 3.018302 3.359454 2.912661 18 H 3.940066 3.488175 3.890703 4.282061 3.996184 19 C 3.249995 3.346639 4.350434 2.727733 3.346461 20 H 3.827021 4.422326 5.409906 3.727847 4.422163 21 H 3.952730 3.029714 3.869175 2.265188 3.029557 22 O 2.065137 3.493667 4.555556 3.315664 2.933784 23 O 3.317552 2.933876 3.932024 2.360068 3.493414 11 12 13 14 15 11 H 0.000000 12 H 1.769341 0.000000 13 H 2.585743 2.456678 0.000000 14 H 4.216755 4.172221 4.894441 0.000000 15 C 3.017909 3.359576 2.142207 3.417438 0.000000 16 H 3.890292 4.282168 2.513423 4.288763 1.085815 17 C 3.520125 3.827837 3.417450 2.142176 1.448569 18 H 4.552724 4.906088 4.288785 2.513377 2.180169 19 C 4.350432 2.727744 4.161748 4.162836 4.574017 20 H 5.409926 3.727889 5.028189 5.029343 5.526365 21 H 3.869297 2.265042 4.271467 4.272359 4.810389 22 O 3.931943 2.360344 2.982564 4.508720 3.783046 23 O 4.555439 3.315613 4.507720 2.983755 4.206243 16 17 18 19 20 16 H 0.000000 17 C 2.180179 0.000000 18 H 2.467372 1.085820 0.000000 19 C 5.419993 4.574304 5.420413 0.000000 20 H 6.293835 5.526674 6.294302 1.098032 0.000000 21 H 5.755855 4.810610 5.756178 1.097020 1.862488 22 O 4.468025 4.206558 5.072159 1.455482 2.080038 23 O 5.071744 3.783325 4.468473 1.455494 2.080041 21 22 23 21 H 0.000000 22 O 2.083224 0.000000 23 O 2.083226 2.334241 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643651 1.0705857 1.0006378 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5493475371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.225515978960E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.016546561 -0.001342103 -0.013945914 2 6 0.017933943 0.005776560 0.010225425 3 6 0.017962147 -0.005785568 0.010250035 4 6 -0.016571710 0.001337705 -0.013970241 5 1 0.000210932 0.000159170 0.000459318 6 1 0.000212145 -0.000159170 0.000460225 7 6 0.001792038 0.000175972 0.000496170 8 1 -0.000766012 -0.000156411 0.000890270 9 1 -0.000132005 -0.000035347 -0.000975640 10 6 0.001793775 -0.000175788 0.000502849 11 1 -0.000767117 0.000158394 0.000892755 12 1 -0.000132817 0.000034645 -0.000976644 13 1 0.001576258 -0.000506486 0.000987928 14 1 0.001576395 0.000506562 0.000987471 15 6 0.000834831 -0.001747289 0.000607857 16 1 -0.000529596 0.000200736 -0.000594362 17 6 0.000832540 0.001748962 0.000605374 18 1 -0.000529101 -0.000200328 -0.000593326 19 6 -0.002382458 0.000002992 0.001185801 20 1 -0.000211491 0.000000307 0.000128722 21 1 -0.000135792 -0.000000252 0.000080860 22 8 -0.003008963 -0.000357673 0.001144453 23 8 -0.003011380 0.000364410 0.001150614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017962147 RMS 0.005274906 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 = 0.003933900 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.708577 0.675361 -1.057127 2 6 0 1.226489 1.388745 0.176867 3 6 0 1.225383 -1.388766 0.178119 4 6 0 -0.708788 -0.676419 -1.056362 5 1 0 -0.283946 1.445142 -1.666270 6 1 0 -0.284721 -1.446981 -1.664926 7 6 0 0.727347 0.771505 1.452107 8 1 0 1.404181 1.133228 2.258446 9 1 0 -0.277252 1.162303 1.708612 10 6 0 0.727002 -0.769953 1.452899 11 1 0 1.404058 -1.131145 2.259300 12 1 0 -0.277644 -1.160035 1.710270 13 1 0 1.016913 -2.452551 0.072346 14 1 0 1.018805 2.452573 0.070034 15 6 0 2.040386 -0.726408 -0.673611 16 1 0 2.590815 -1.233111 -1.460765 17 6 0 2.040943 0.724957 -0.674259 18 1 0 2.591779 1.230517 -1.461869 19 6 0 -2.353038 0.000536 0.384553 20 1 0 -3.394950 0.000516 0.037901 21 1 0 -2.205891 0.001133 1.471570 22 8 0 -1.686157 -1.167205 -0.173110 23 8 0 -1.685775 1.167437 -0.174437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403360 0.000000 3 C 3.086528 2.777512 0.000000 4 C 1.351780 3.087240 2.402581 0.000000 5 H 1.069546 2.383642 3.702820 2.247999 0.000000 6 H 2.247979 3.703688 2.383405 1.069555 2.892123 7 C 2.892642 1.502120 2.556923 3.232860 3.346755 8 H 3.958082 2.104717 3.274170 4.327518 4.283743 9 H 2.841209 2.158414 3.332908 3.348462 3.386719 10 C 3.232654 2.556897 1.502125 2.892513 3.957003 11 H 4.327283 3.273821 2.104664 3.957841 4.989660 12 H 3.348562 3.333170 2.158448 2.841482 4.264740 13 H 3.746580 3.848428 1.089167 2.721520 4.461729 14 H 2.722650 1.089163 3.848408 3.747523 2.393079 15 C 3.109475 2.420664 1.352180 2.776140 3.332194 16 H 3.832907 3.378958 2.138825 3.370582 3.934402 17 C 2.776492 1.352171 2.420643 3.109803 2.628281 18 H 3.371108 2.138811 3.378941 3.833351 2.890958 19 C 2.288686 3.844902 3.844200 2.288682 3.251754 20 H 2.978439 4.827441 4.826722 2.978442 3.830077 21 H 3.015102 3.922111 3.921540 3.015101 3.952856 22 O 2.265436 3.890871 2.941007 1.405794 3.319650 23 O 1.405773 2.941712 3.890155 2.265414 2.065868 6 7 8 9 10 6 H 0.000000 7 C 3.957507 0.000000 8 H 4.990263 1.113162 0.000000 9 H 4.264877 1.108033 1.769287 0.000000 10 C 3.347057 1.541458 2.174759 2.192608 0.000000 11 H 4.283839 2.174758 2.264373 2.896543 1.113169 12 H 3.387379 2.192602 2.896220 2.322338 1.108025 13 H 2.392392 3.518824 4.217443 4.173655 2.195703 14 H 4.462711 2.195691 2.584247 2.455503 3.518826 15 C 2.628318 2.913158 3.529868 3.822782 2.499784 16 H 2.890697 3.996977 4.565107 4.899874 3.489664 17 C 3.332784 2.499827 3.028682 3.353114 2.913074 18 H 3.935033 3.489707 3.906482 4.276440 3.996892 19 C 3.251708 3.350050 4.348697 2.722448 3.349876 20 H 3.829933 4.425803 5.407912 3.723045 4.425645 21 H 3.952915 3.032777 3.864380 2.263660 3.032621 22 O 2.065868 3.496417 4.555727 3.309456 2.936845 23 O 3.319592 2.936931 3.932927 2.351560 3.496169 11 12 13 14 15 11 H 0.000000 12 H 1.769291 0.000000 13 H 2.584330 2.455458 0.000000 14 H 4.217148 4.173978 4.905124 0.000000 15 C 3.028316 3.353236 2.140915 3.420899 0.000000 16 H 3.906108 4.276548 2.512893 4.289386 1.085971 17 C 3.529378 3.822960 3.420908 2.140887 1.451365 18 H 4.564563 4.900082 4.289407 2.512846 2.180583 19 C 4.348695 2.722446 4.179914 4.180996 4.577154 20 H 5.407933 3.723075 5.048094 5.049242 5.529696 21 H 3.864492 2.263498 4.285424 4.286318 4.812690 22 O 3.932855 2.351825 3.003157 4.525343 3.785753 23 O 4.555614 3.309392 4.524349 3.004345 4.209524 16 17 18 19 20 16 H 0.000000 17 C 2.180592 0.000000 18 H 2.463629 1.085975 0.000000 19 C 5.419296 4.577438 5.419718 0.000000 20 H 6.292632 5.530002 6.293102 1.098065 0.000000 21 H 5.755896 4.812910 5.756222 1.096931 1.862597 22 O 4.467090 4.209834 5.070573 1.455795 2.080401 23 O 5.070157 3.786032 4.467542 1.455805 2.080402 21 22 23 21 H 0.000000 22 O 2.083293 0.000000 23 O 2.083296 2.334643 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570184 1.0647118 0.9960366 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1193250985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.258499203331E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 -0.015578438 -0.000913055 -0.013099074 2 6 0.016862664 0.005122670 0.009658448 3 6 0.016887438 -0.005130376 0.009680297 4 6 -0.015598815 0.000908272 -0.013119517 5 1 -0.000027335 0.000111558 0.000218524 6 1 -0.000026284 -0.000111562 0.000219312 7 6 0.002064669 0.000178796 0.000755613 8 1 -0.000789323 -0.000123661 0.000895148 9 1 -0.000115152 -0.000054693 -0.000992792 10 6 0.002066620 -0.000178819 0.000762451 11 1 -0.000790347 0.000125648 0.000897520 12 1 -0.000115867 0.000053896 -0.000993708 13 1 0.001721666 -0.000507739 0.001056756 14 1 0.001721399 0.000507619 0.001056084 15 6 0.000951927 -0.001296199 0.000434704 16 1 -0.000440464 0.000168553 -0.000502009 17 6 0.000949346 0.001297841 0.000432255 18 1 -0.000440043 -0.000168172 -0.000501177 19 6 -0.002429859 0.000002711 0.001146722 20 1 -0.000223147 0.000000346 0.000144204 21 1 -0.000132593 -0.000000237 0.000077890 22 8 -0.003258551 -0.000215966 0.000882764 23 8 -0.003259511 0.000222569 0.000889583 ------------------------------------------------------------------- Cartesian Forces: Max 0.016887438 RMS 0.004964548 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 = 0.003086661 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.722787 0.674520 -1.069000 2 6 0 1.241879 1.393243 0.185655 3 6 0 1.240795 -1.393270 0.186925 4 6 0 -0.723014 -0.675583 -1.068252 5 1 0 -0.285051 1.446610 -1.665191 6 1 0 -0.285815 -1.448451 -1.663839 7 6 0 0.729385 0.771650 1.452902 8 1 0 1.395566 1.132160 2.268648 9 1 0 -0.278703 1.161672 1.697606 10 6 0 0.729042 -0.770098 1.453700 11 1 0 1.395433 -1.130054 2.269529 12 1 0 -0.279104 -1.159414 1.699255 13 1 0 1.036693 -2.458156 0.084384 14 1 0 1.038579 2.458177 0.082063 15 6 0 2.041295 -0.727500 -0.673252 16 1 0 2.586439 -1.231464 -1.466037 17 6 0 2.041850 0.726051 -0.673902 18 1 0 2.587408 1.228873 -1.467132 19 6 0 -2.355333 0.000539 0.385604 20 1 0 -3.397507 0.000520 0.039602 21 1 0 -2.207321 0.001130 1.472419 22 8 0 -1.688535 -1.167317 -0.172585 23 8 0 -1.688152 1.167553 -0.173906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439392 0.000000 3 C 3.115888 2.786513 0.000000 4 C 1.350103 3.116588 2.438666 0.000000 5 H 1.069195 2.399998 3.717991 2.247631 0.000000 6 H 2.247617 3.718830 2.399773 1.069202 2.895061 7 C 2.911739 1.501646 2.559515 3.249640 3.347708 8 H 3.979541 2.104910 3.276480 4.346403 4.289340 9 H 2.844053 2.156801 3.334480 3.350058 3.374853 10 C 3.249422 2.559489 1.501650 2.911639 3.958492 11 H 4.346161 3.276147 2.104859 3.979340 4.994521 12 H 3.350135 3.334731 2.156831 2.844335 4.255689 13 H 3.773556 3.858190 1.089108 2.757301 4.478305 14 H 2.758404 1.089104 3.858177 3.774505 2.414159 15 C 3.124488 2.423703 1.350539 2.792871 3.335053 16 H 3.839452 3.380090 2.137575 3.379308 3.931564 17 C 2.793202 1.350532 2.423682 3.124830 2.629891 18 H 3.379823 2.137562 3.380075 3.839915 2.887500 19 C 2.288085 3.862581 3.861905 2.288078 3.253144 20 H 2.972777 4.846123 4.845431 2.972771 3.832085 21 H 3.019289 3.935825 3.935270 3.019291 3.953369 22 O 2.264639 3.907957 2.959945 1.405792 3.321182 23 O 1.405775 2.960625 3.907269 2.264618 2.066517 6 7 8 9 10 6 H 0.000000 7 C 3.958984 0.000000 8 H 4.995103 1.113197 0.000000 9 H 4.255832 1.108259 1.769219 0.000000 10 C 3.348007 1.541749 2.174162 2.192436 0.000000 11 H 4.289447 2.174162 2.262214 2.895140 1.113203 12 H 3.375499 2.192430 2.894830 2.321086 1.108252 13 H 2.413465 3.521212 4.217840 4.175633 2.195271 14 H 4.479279 2.195261 2.582037 2.454819 3.521216 15 C 2.629919 2.913604 3.539785 3.817372 2.499549 16 H 2.887223 3.997664 4.577419 4.893340 3.491081 17 C 3.335635 2.499587 3.039935 3.346458 2.913523 18 H 3.932196 3.491117 3.922486 4.270208 3.997583 19 C 3.253105 3.353986 4.346915 2.716978 3.353816 20 H 3.831952 4.429819 5.405813 3.718090 4.429665 21 H 3.953427 3.036169 3.859275 2.262108 3.036012 22 O 2.066518 3.499734 4.556193 3.302943 2.940623 23 O 3.321134 2.940702 3.934037 2.342891 3.499489 11 12 13 14 15 11 H 0.000000 12 H 1.769223 0.000000 13 H 2.582133 2.454763 0.000000 14 H 4.217553 4.175950 4.916334 0.000000 15 C 3.039596 3.346579 2.139722 3.424102 0.000000 16 H 3.922146 4.270317 2.512030 4.290214 1.086126 17 C 3.539317 3.817548 3.424108 2.139696 1.453551 18 H 4.576896 4.893548 4.290234 2.511984 2.180798 19 C 4.346914 2.716964 4.200209 4.201281 4.580563 20 H 5.405835 3.718109 5.070426 5.071562 5.533420 21 H 3.859378 2.261932 4.300972 4.301864 4.815137 22 O 3.933976 2.343148 3.026411 4.543810 3.788896 23 O 4.556081 3.302866 4.542826 3.027589 4.212998 16 17 18 19 20 16 H 0.000000 17 C 2.180807 0.000000 18 H 2.460337 1.086130 0.000000 19 C 5.419181 4.580845 5.419605 0.000000 20 H 6.292245 5.533723 6.292718 1.098110 0.000000 21 H 5.756210 4.815356 5.756539 1.096847 1.862662 22 O 4.466826 4.213304 5.069641 1.456050 2.080734 23 O 5.069222 3.789174 4.467282 1.456058 2.080733 21 22 23 21 H 0.000000 22 O 2.083374 0.000000 23 O 2.083379 2.334871 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497080 1.0586011 0.9913259 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6731083492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.289534323161E-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 -0.014483461 -0.000620305 -0.012070632 2 6 0.015682880 0.004410818 0.008988421 3 6 0.015704296 -0.004417199 0.009007432 4 6 -0.014499375 0.000615473 -0.012087195 5 1 -0.000215165 0.000074714 0.000023312 6 1 -0.000214278 -0.000074742 0.000023972 7 6 0.002257962 0.000166384 0.000957011 8 1 -0.000783929 -0.000088967 0.000866945 9 1 -0.000090243 -0.000069141 -0.000980000 10 6 0.002259989 -0.000166584 0.000963692 11 1 -0.000784848 0.000090882 0.000869133 12 1 -0.000090847 0.000068272 -0.000980808 13 1 0.001799303 -0.000484608 0.001089304 14 1 0.001798726 0.000484346 0.001088497 15 6 0.001005720 -0.000954403 0.000297922 16 1 -0.000354855 0.000137056 -0.000414008 17 6 0.001003034 0.000955997 0.000295393 18 1 -0.000354522 -0.000136723 -0.000413395 19 6 -0.002430175 0.000002404 0.001081778 20 1 -0.000230354 0.000000371 0.000158319 21 1 -0.000121863 -0.000000221 0.000072205 22 8 -0.003429174 -0.000081123 0.000577718 23 8 -0.003428821 0.000087301 0.000584986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704296 RMS 0.004612983 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.736901 0.673896 -1.080671 2 6 0 1.257180 1.397354 0.194399 3 6 0 1.256117 -1.397387 0.195687 4 6 0 -0.737142 -0.674963 -1.079937 5 1 0 -0.288275 1.447659 -1.665987 6 1 0 -0.289028 -1.449502 -1.664629 7 6 0 0.731736 0.771787 1.453928 8 1 0 1.386544 1.131423 2.279157 9 1 0 -0.279967 1.160869 1.686089 10 6 0 0.731395 -0.770235 1.454733 11 1 0 1.386402 -1.129295 2.280064 12 1 0 -0.280376 -1.158622 1.687729 13 1 0 1.058497 -2.463862 0.097512 14 1 0 1.060375 2.463880 0.095181 15 6 0 2.042316 -0.728357 -0.673000 16 1 0 2.582708 -1.230045 -1.470671 17 6 0 2.042868 0.726910 -0.673653 18 1 0 2.583679 1.227457 -1.471760 19 6 0 -2.357780 0.000541 0.386660 20 1 0 -3.400318 0.000524 0.041590 21 1 0 -2.208691 0.001128 1.473250 22 8 0 -1.691196 -1.167342 -0.172260 23 8 0 -1.690813 1.167583 -0.173576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474985 0.000000 3 C 3.145063 2.794741 0.000000 4 C 1.348859 3.145752 2.474307 0.000000 5 H 1.068910 2.419090 3.734335 2.247323 0.000000 6 H 2.247313 3.735148 2.418877 1.068916 2.897161 7 C 2.930984 1.501279 2.561925 3.266674 3.351282 8 H 4.000849 2.105629 3.279137 4.365386 4.297579 9 H 2.846206 2.154968 3.335495 3.351148 3.364332 10 C 3.266447 2.561900 1.501282 2.930910 3.962028 11 H 4.365140 3.278819 2.105582 4.000683 5.001655 12 H 3.351205 3.335735 2.154996 2.846496 4.247372 13 H 3.802248 3.867538 1.089064 2.794792 4.497078 14 H 2.795867 1.089062 3.867532 3.803197 2.439933 15 C 3.139515 2.426410 1.349195 2.809598 3.339569 16 H 3.846673 3.381228 2.136492 3.388538 3.930748 17 C 2.809909 1.349190 2.426390 3.139869 2.634091 18 H 3.389046 2.136481 3.381215 3.847153 2.886924 19 C 2.287731 3.880205 3.879552 2.287724 3.254283 20 H 2.967606 4.864851 4.864184 2.967593 3.833383 21 H 3.023457 3.949325 3.948785 3.023461 3.954144 22 O 2.264077 3.924924 2.979087 1.405892 3.322294 23 O 1.405879 2.979742 3.924260 2.264057 2.067086 6 7 8 9 10 6 H 0.000000 7 C 3.962509 0.000000 8 H 5.002216 1.113156 0.000000 9 H 4.247520 1.108525 1.769140 0.000000 10 C 3.351579 1.542022 2.173752 2.192155 0.000000 11 H 4.297697 2.173753 2.260718 2.893863 1.113162 12 H 3.364965 2.192147 2.893564 2.319492 1.108518 13 H 2.439239 3.523643 4.218207 4.177768 2.194862 14 H 4.498042 2.194852 2.579066 2.454657 3.523650 15 C 2.634112 2.914082 3.550218 3.811493 2.499503 16 H 2.886633 3.998338 4.590049 4.886360 3.492388 17 C 3.340141 2.499536 3.051799 3.339501 2.914006 18 H 3.931381 3.492418 3.938494 4.263439 3.998261 19 C 3.254250 3.358421 4.345159 2.711491 3.358255 20 H 3.833259 4.434344 5.403674 3.713134 4.434196 21 H 3.954202 3.039803 3.853930 2.260592 3.039646 22 O 2.067087 3.503613 4.557001 3.296301 2.945123 23 O 3.322254 2.945193 3.935395 2.334284 3.503372 11 12 13 14 15 11 H 0.000000 12 H 1.769143 0.000000 13 H 2.579172 2.454593 0.000000 14 H 4.217928 4.178079 4.927743 0.000000 15 C 3.051485 3.339621 2.138590 3.427052 0.000000 16 H 3.938187 4.263548 2.510921 4.291208 1.086275 17 C 3.549773 3.811668 3.427055 2.138566 1.455267 18 H 4.589547 4.886569 4.291228 2.510876 2.180895 19 C 4.345159 2.711466 4.222302 4.223362 4.584214 20 H 5.403697 3.713143 5.094836 5.095957 5.537524 21 H 3.854024 2.260403 4.317794 4.318682 4.817634 22 O 3.935346 2.334534 3.051975 4.563819 3.792434 23 O 4.556890 3.296213 4.562848 3.053138 4.216665 16 17 18 19 20 16 H 0.000000 17 C 2.180902 0.000000 18 H 2.457503 1.086278 0.000000 19 C 5.419635 4.584494 5.420062 0.000000 20 H 6.292680 5.537823 6.293156 1.098161 0.000000 21 H 5.756732 4.817853 5.757064 1.096770 1.862693 22 O 4.467220 4.216968 5.069351 1.456255 2.081043 23 O 5.068930 3.792709 4.467678 1.456261 2.081041 21 22 23 21 H 0.000000 22 O 2.083465 0.000000 23 O 2.083471 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): 1.8425257 1.0522869 0.9865237 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2154430752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.318439259798E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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 -0.013345093 -0.000423430 -0.010965207 2 6 0.014477004 0.003708913 0.008284794 3 6 0.014495312 -0.003714068 0.008301092 4 6 -0.013357093 0.000418801 -0.010978119 5 1 -0.000352636 0.000048221 -0.000123507 6 1 -0.000351889 -0.000048282 -0.000122955 7 6 0.002383006 0.000144817 0.001102093 8 1 -0.000755485 -0.000057634 0.000816429 9 1 -0.000060085 -0.000078156 -0.000943661 10 6 0.002385000 -0.000145154 0.001108387 11 1 -0.000756282 0.000059429 0.000818391 12 1 -0.000060577 0.000077242 -0.000944348 13 1 0.001817974 -0.000443522 0.001090756 14 1 0.001817174 0.000443179 0.001089883 15 6 0.001022069 -0.000700994 0.000190930 16 1 -0.000278281 0.000108229 -0.000335996 17 6 0.001019401 0.000702523 0.000188268 18 1 -0.000278050 -0.000107955 -0.000335590 19 6 -0.002395074 0.000002115 0.000999885 20 1 -0.000233909 0.000000384 0.000170873 21 1 -0.000105449 -0.000000209 0.000064582 22 8 -0.003544245 0.000031364 0.000257745 23 8 -0.003542794 -0.000025810 0.000265276 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495312 RMS 0.004249192 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 = 0.002305256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.750917 0.673426 -1.092084 2 6 0 1.272416 1.401056 0.203095 3 6 0 1.271371 -1.401095 0.204400 4 6 0 -0.751170 -0.674498 -1.091363 5 1 0 -0.293323 1.448388 -1.668386 6 1 0 -0.294067 -1.450234 -1.667021 7 6 0 0.734389 0.771906 1.455168 8 1 0 1.377287 1.131003 2.289808 9 1 0 -0.280960 1.159932 1.674220 10 6 0 0.734050 -0.770354 1.455980 11 1 0 1.377136 -1.128853 2.290740 12 1 0 -0.281375 -1.157696 1.675853 13 1 0 1.081998 -2.469515 0.111563 14 1 0 1.083866 2.469529 0.109221 15 6 0 2.043436 -0.729033 -0.672840 16 1 0 2.579581 -1.228849 -1.474727 17 6 0 2.043985 0.727587 -0.673496 18 1 0 2.580555 1.226265 -1.475811 19 6 0 -2.360376 0.000543 0.387707 20 1 0 -3.403386 0.000529 0.043894 21 1 0 -2.209933 0.001125 1.474040 22 8 0 -1.694154 -1.167289 -0.172171 23 8 0 -1.693769 1.167534 -0.173481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.510142 0.000000 3 C 3.173981 2.802152 0.000000 4 C 1.347925 3.174658 2.509505 0.000000 5 H 1.068682 2.440537 3.751686 2.247048 0.000000 6 H 2.247041 3.752474 2.440334 1.068686 2.898622 7 C 2.950309 1.500996 2.564118 3.283868 3.357143 8 H 4.021918 2.106727 3.282021 4.384345 4.308012 9 H 2.847803 2.152980 3.336009 3.351818 3.355052 10 C 3.283635 2.564094 1.500999 2.950258 3.967363 11 H 4.384098 3.281717 2.106683 4.021784 5.010717 12 H 3.351858 3.336240 2.153006 2.848100 4.239782 13 H 3.832287 3.876334 1.089037 2.833659 4.517709 14 H 2.834704 1.089035 3.876332 3.833232 2.469669 15 C 3.154531 2.428789 1.348074 2.826297 3.345552 16 H 3.854515 3.382332 2.135545 3.398260 3.931753 17 C 2.826593 1.348070 2.428770 3.154893 2.640525 18 H 3.398762 2.135534 3.382321 3.855008 2.888875 19 C 2.287556 3.897781 3.897149 2.287548 3.255224 20 H 2.962909 4.883640 4.882997 2.962891 3.834148 21 H 3.027492 3.962558 3.962030 3.027499 3.955099 22 O 2.263662 3.941796 2.998467 1.406050 3.323063 23 O 1.406039 2.999099 3.941155 2.263644 2.067576 6 7 8 9 10 6 H 0.000000 7 C 3.967832 0.000000 8 H 5.011258 1.113056 0.000000 9 H 4.239932 1.108819 1.769058 0.000000 10 C 3.357439 1.542260 2.173518 2.191775 0.000000 11 H 4.308141 2.173520 2.259856 2.892734 1.113061 12 H 3.355674 2.191767 2.892446 2.317629 1.108813 13 H 2.468978 3.526034 4.218492 4.180004 2.194464 14 H 4.518658 2.194455 2.575405 2.454998 3.526042 15 C 2.640539 2.914590 3.561007 3.805219 2.499614 16 H 2.888571 3.999005 4.602840 4.879020 3.493600 17 C 3.346115 2.499643 3.064050 3.332275 2.914519 18 H 3.932385 3.493624 3.954341 4.256214 3.998933 19 C 3.255195 3.363338 4.343507 2.706154 3.363177 20 H 3.834033 4.439358 5.401568 3.708332 4.439214 21 H 3.955155 3.043599 3.848409 2.259169 3.043443 22 O 2.067578 3.508066 4.558205 3.289716 2.950357 23 O 3.323031 2.950418 3.937069 2.325959 3.507828 11 12 13 14 15 11 H 0.000000 12 H 1.769061 0.000000 13 H 2.575519 2.454925 0.000000 14 H 4.218221 4.180309 4.939045 0.000000 15 C 3.063759 3.332395 2.137505 3.429751 0.000000 16 H 3.954063 4.256323 2.509645 4.292325 1.086412 17 C 3.560583 3.805395 3.429752 2.137484 1.456620 18 H 4.602359 4.879231 4.292344 2.509604 2.180929 19 C 4.343508 2.706119 4.245867 4.246910 4.588093 20 H 5.401593 3.708332 5.120973 5.122075 5.542006 21 H 3.848495 2.258967 4.335576 4.336457 4.820101 22 O 3.937033 2.326205 3.079500 4.585086 3.796355 23 O 4.558095 3.289618 4.584131 3.080644 4.220548 16 17 18 19 20 16 H 0.000000 17 C 2.180935 0.000000 18 H 2.455115 1.086415 0.000000 19 C 5.420631 4.588370 5.421060 0.000000 20 H 6.293923 5.542302 6.294400 1.098216 0.000000 21 H 5.757387 4.820319 5.757722 1.096701 1.862699 22 O 4.468249 4.220848 5.069685 1.456416 2.081335 23 O 5.069262 3.796627 4.468709 1.456421 2.081332 21 22 23 21 H 0.000000 22 O 2.083562 0.000000 23 O 2.083569 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): 1.8355344 1.0457926 0.9816373 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7496656407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.345155277764E-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 -0.012211593 -0.000291297 -0.009851207 2 6 0.013291799 0.003056414 0.007585373 3 6 0.013307335 -0.003060494 0.007599190 4 6 -0.012220336 0.000287049 -0.009860904 5 1 -0.000445571 0.000030198 -0.000225982 6 1 -0.000444926 -0.000030287 -0.000225500 7 6 0.002453666 0.000119551 0.001197694 8 1 -0.000709745 -0.000032436 0.000752615 9 1 -0.000027280 -0.000082048 -0.000889975 10 6 0.002455549 -0.000119977 0.001203460 11 1 -0.000710409 0.000034083 0.000754333 12 1 -0.000027669 0.000081115 -0.000890536 13 1 0.001788548 -0.000390868 0.001066684 14 1 0.001787603 0.000390495 0.001065801 15 6 0.001018653 -0.000515392 0.000110554 16 1 -0.000213375 0.000083160 -0.000270170 17 6 0.001016059 0.000516831 0.000107774 18 1 -0.000213248 -0.000082945 -0.000269950 19 6 -0.002333977 0.000001853 0.000908164 20 1 -0.000234493 0.000000386 0.000181769 21 1 -0.000085304 -0.000000197 0.000055714 22 8 -0.003621814 0.000113949 -0.000056247 23 8 -0.003619473 -0.000109141 -0.000048655 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307335 RMS 0.003890418 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 = 0.002253843 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764835 0.673067 -1.103202 2 6 0 1.287606 1.404347 0.211746 3 6 0 1.286578 -1.404390 0.213066 4 6 0 -0.765096 -0.674144 -1.102491 5 1 0 -0.299921 1.448880 -1.672119 6 1 0 -0.300656 -1.450728 -1.670748 7 6 0 0.737338 0.772003 1.456606 8 1 0 1.367959 1.130860 2.300472 9 1 0 -0.281602 1.158900 1.662149 10 6 0 0.737002 -0.770452 1.457424 11 1 0 1.367800 -1.128687 2.301428 12 1 0 -0.282024 -1.156677 1.663775 13 1 0 1.106877 -2.474982 0.126368 14 1 0 1.108731 2.474991 0.124014 15 6 0 2.044652 -0.729567 -0.672755 16 1 0 2.577000 -1.227864 -1.478276 17 6 0 2.045198 0.728123 -0.673414 18 1 0 2.577975 1.225282 -1.479358 19 6 0 -2.363118 0.000545 0.388736 20 1 0 -3.406719 0.000535 0.046545 21 1 0 -2.210984 0.001123 1.474770 22 8 0 -1.697431 -1.167170 -0.172347 23 8 0 -1.697044 1.167419 -0.173650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.544871 0.000000 3 C 3.202606 2.808737 0.000000 4 C 1.347212 3.203269 2.544271 0.000000 5 H 1.068503 2.463974 3.769888 2.246797 0.000000 6 H 2.246793 3.770651 2.463780 1.068505 2.899609 7 C 2.969668 1.500776 2.566075 3.301155 3.364964 8 H 4.042694 2.108086 3.285023 4.403194 4.320236 9 H 2.848984 2.150890 3.336088 3.352171 3.346903 10 C 3.300919 2.566053 1.500779 2.969636 3.974252 11 H 4.402948 3.284732 2.108047 4.042588 5.021376 12 H 3.352198 3.336311 2.150913 2.849285 4.232900 13 H 3.863336 3.884475 1.089025 2.873569 4.539860 14 H 2.874585 1.089024 3.884477 3.864272 2.502657 15 C 3.169524 2.430854 1.347124 2.842962 3.352817 16 H 3.862911 3.383378 2.134711 3.408435 3.934363 17 C 2.843244 1.347120 2.430836 3.169892 2.648865 18 H 3.408931 2.134701 3.383368 3.863415 2.892998 19 C 2.287504 3.915325 3.914713 2.287496 3.256007 20 H 2.958677 4.902516 4.901895 2.958656 3.834541 21 H 3.031303 3.975475 3.974959 3.031312 3.956144 22 O 2.263338 3.958620 3.018133 1.406233 3.323563 23 O 1.406224 3.018742 3.957998 2.263322 2.067990 6 7 8 9 10 6 H 0.000000 7 C 3.974708 0.000000 8 H 5.021897 1.112911 0.000000 9 H 4.233051 1.109133 1.768981 0.000000 10 C 3.365258 1.542455 2.173436 2.191316 0.000000 11 H 4.320374 2.173438 2.259547 2.891758 1.112916 12 H 3.347515 2.191307 2.891479 2.315578 1.109127 13 H 2.501973 3.528315 4.218647 4.182295 2.194069 14 H 4.540794 2.194061 2.571159 2.455806 3.528324 15 C 2.648873 2.915126 3.571999 3.798624 2.499856 16 H 2.892683 3.999669 4.615657 4.871398 3.494732 17 C 3.353371 2.499882 3.076499 3.324819 2.915060 18 H 3.934994 3.494751 3.969908 4.248606 3.999603 19 C 3.255982 3.368727 4.342036 2.701124 3.368571 20 H 3.834434 4.444845 5.399571 3.703828 4.444707 21 H 3.956199 3.047489 3.842775 2.257891 3.047335 22 O 2.067992 3.513116 4.559868 3.283375 2.956350 23 O 3.323537 2.956401 3.939145 2.318125 3.512880 11 12 13 14 15 11 H 0.000000 12 H 1.768984 0.000000 13 H 2.571279 2.455727 0.000000 14 H 4.218382 4.182593 4.949974 0.000000 15 C 3.076230 3.324939 2.136467 3.432198 0.000000 16 H 3.969655 4.248714 2.508276 4.293516 1.086535 17 C 3.571596 3.798801 3.432198 2.136448 1.457691 18 H 4.615196 4.871612 4.293535 2.508237 2.180935 19 C 4.342040 2.701082 4.270590 4.271615 4.592196 20 H 5.399599 3.703822 5.148505 5.149585 5.546881 21 H 3.842854 2.257678 4.354019 4.354891 4.822469 22 O 3.939123 2.318369 3.108657 4.607355 3.800670 23 O 4.559757 3.283266 4.606417 3.109779 4.224684 16 17 18 19 20 16 H 0.000000 17 C 2.180940 0.000000 18 H 2.453147 1.086537 0.000000 19 C 5.422130 4.592470 5.422560 0.000000 20 H 6.295946 5.547173 6.296423 1.098270 0.000000 21 H 5.758097 4.822687 5.758434 1.096639 1.862689 22 O 4.469888 4.224983 5.070622 1.456541 2.081613 23 O 5.070196 3.800937 4.470348 1.456546 2.081608 21 22 23 21 H 0.000000 22 O 2.083660 0.000000 23 O 2.083668 2.334590 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287750 1.0391334 0.9766656 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2779401990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.369698790110E-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=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011111231 -0.000202072 -0.008771447 2 6 0.012152256 0.002473498 0.006909028 3 6 0.012165383 -0.002476673 0.006920648 4 6 -0.011117356 0.000198305 -0.008778439 5 1 -0.000501860 0.000018424 -0.000291332 6 1 -0.000501288 -0.000018533 -0.000290893 7 6 0.002483716 0.000094675 0.001252371 8 1 -0.000652003 -0.000014053 0.000682386 9 1 0.000005935 -0.000081697 -0.000824564 10 6 0.002485450 -0.000095145 0.001257530 11 1 -0.000652539 0.000015539 0.000683863 12 1 0.000005638 0.000080768 -0.000825005 13 1 0.001722096 -0.000332391 0.001022582 14 1 0.001721076 0.000332023 0.001021731 15 6 0.001006755 -0.000380420 0.000055310 16 1 -0.000160647 0.000062288 -0.000216456 17 6 0.001004247 0.000381749 0.000052459 18 1 -0.000160618 -0.000062128 -0.000216390 19 6 -0.002254647 0.000001628 0.000812356 20 1 -0.000232679 0.000000382 0.000190969 21 1 -0.000063240 -0.000000185 0.000046176 22 8 -0.003673725 0.000165608 -0.000350176 23 8 -0.003670716 -0.000161588 -0.000342708 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165383 RMS 0.003546482 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 = 0.002354534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.778652 0.672789 -1.113996 2 6 0 1.302768 1.407233 0.220352 3 6 0 1.301756 -1.407280 0.221687 4 6 0 -0.778920 -0.673871 -1.113293 5 1 0 -0.307821 1.449201 -1.676936 6 1 0 -0.308547 -1.451051 -1.675559 7 6 0 0.740587 0.772077 1.458228 8 1 0 1.358717 1.130942 2.311052 9 1 0 -0.281825 1.157812 1.650014 10 6 0 0.740253 -0.770527 1.459052 11 1 0 1.358552 -1.128747 2.312030 12 1 0 -0.282251 -1.155603 1.651635 13 1 0 1.132834 -2.480153 0.141760 14 1 0 1.134672 2.480157 0.139392 15 6 0 2.045972 -0.729991 -0.672726 16 1 0 2.574898 -1.227069 -1.481394 17 6 0 2.046515 0.728549 -0.673389 18 1 0 2.575872 1.224489 -1.482476 19 6 0 -2.366007 0.000547 0.389737 20 1 0 -3.410326 0.000541 0.049574 21 1 0 -2.211785 0.001120 1.475423 22 8 0 -1.701059 -1.167003 -0.172815 23 8 0 -1.700668 1.167256 -0.174110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579187 0.000000 3 C 3.230918 2.814514 0.000000 4 C 1.346660 3.231568 2.578618 0.000000 5 H 1.068363 2.489069 3.788799 2.246567 0.000000 6 H 2.246564 3.789539 2.488881 1.068365 2.900253 7 C 2.989027 1.500602 2.567790 3.318492 3.374450 8 H 4.063152 2.109619 3.288048 4.421875 4.333900 9 H 2.849883 2.148739 3.335797 3.352317 3.339788 10 C 3.318254 2.567769 1.500604 2.989011 3.982471 11 H 4.421632 3.287769 2.109584 4.063070 5.033336 12 H 3.352335 3.336014 2.148761 2.850188 4.226707 13 H 3.895092 3.891892 1.089026 2.914209 4.563219 14 H 2.915196 1.089025 3.891896 3.896017 2.538248 15 C 3.184496 2.432626 1.346311 2.859592 3.361200 16 H 3.871788 3.384347 2.133975 3.419009 3.938366 17 C 2.859863 1.346308 2.432610 3.184868 2.658824 18 H 3.419500 2.133967 3.384339 3.872299 2.898965 19 C 2.287535 3.932857 3.932264 2.287527 3.256664 20 H 2.954915 4.921505 4.920904 2.954892 3.834709 21 H 3.034815 3.988038 3.987533 3.034825 3.957194 22 O 2.263071 3.975456 3.038134 1.406420 3.323856 23 O 1.406413 3.038721 3.974851 2.263058 2.068333 6 7 8 9 10 6 H 0.000000 7 C 3.982914 0.000000 8 H 5.033837 1.112734 0.000000 9 H 4.226856 1.109459 1.768918 0.000000 10 C 3.374741 1.542604 2.173473 2.190799 0.000000 11 H 4.334047 2.173475 2.259689 2.890926 1.112739 12 H 3.340389 2.190789 2.890656 2.313416 1.109453 13 H 2.537573 3.530431 4.218632 4.184600 2.193673 14 H 4.564135 2.193665 2.566454 2.457039 3.530441 15 C 2.658827 2.915683 3.583061 3.791776 2.500205 16 H 2.898641 4.000332 4.628386 4.863562 3.495794 17 C 3.361744 2.500226 3.088992 3.317173 2.915622 18 H 3.938994 3.495810 3.985107 4.240681 4.000272 19 C 3.256643 3.374590 4.340830 2.696548 3.374439 20 H 3.834610 4.450804 5.397764 3.699757 4.450672 21 H 3.957246 3.051422 3.837090 2.256804 3.051268 22 O 2.068335 3.518802 4.562058 3.277452 2.963138 23 O 3.323835 2.963178 3.941724 2.310982 3.518567 11 12 13 14 15 11 H 0.000000 12 H 1.768920 0.000000 13 H 2.566577 2.456954 0.000000 14 H 4.218373 4.184890 4.960310 0.000000 15 C 3.088741 3.317292 2.135480 3.434393 0.000000 16 H 3.984876 4.240788 2.506870 4.294732 1.086643 17 C 3.582676 3.791955 3.434392 2.135463 1.458540 18 H 4.627944 4.863781 4.294749 2.506834 2.180936 19 C 4.340836 2.696499 4.296190 4.297195 4.596528 20 H 5.397795 3.699746 5.177127 5.178182 5.552169 21 H 3.837163 2.256582 4.372854 4.373715 4.824683 22 O 3.941717 2.311225 3.139151 4.630402 3.805408 23 O 4.561946 3.277335 4.629481 3.140247 4.229123 16 17 18 19 20 16 H 0.000000 17 C 2.180941 0.000000 18 H 2.451559 1.086645 0.000000 19 C 5.424086 4.596800 5.424516 0.000000 20 H 6.298713 5.552458 6.299190 1.098323 0.000000 21 H 5.758780 4.824901 5.759120 1.096585 1.862672 22 O 4.472113 4.229421 5.072138 1.456638 2.081876 23 O 5.071711 3.805671 4.472571 1.456642 2.081871 21 22 23 21 H 0.000000 22 O 2.083756 0.000000 23 O 2.083764 2.334259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222722 1.0323182 0.9716017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8015131378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.392132953893E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.010060677 -0.000141243 -0.007751351 2 6 0.011070132 0.001967923 0.006264100 3 6 0.011081205 -0.001970368 0.006273798 4 6 -0.010064774 0.000137991 -0.007756165 5 1 -0.000529473 0.000010923 -0.000327516 6 1 -0.000528947 -0.000011044 -0.000327098 7 6 0.002485113 0.000072752 0.001274480 8 1 -0.000586814 -0.000001809 0.000610612 9 1 0.000037800 -0.000078265 -0.000752205 10 6 0.002486684 -0.000073226 0.001279016 11 1 -0.000587228 0.000003135 0.000611864 12 1 0.000037578 0.000077363 -0.000752539 13 1 0.001628843 -0.000272820 0.000963589 14 1 0.001627800 0.000272487 0.000962795 15 6 0.000993193 -0.000282651 0.000023965 16 1 -0.000119133 0.000045563 -0.000173509 17 6 0.000990774 0.000283852 0.000021095 18 1 -0.000119196 -0.000045450 -0.000173562 19 6 -0.002163439 0.000001437 0.000716959 20 1 -0.000228931 0.000000371 0.000198450 21 1 -0.000040800 -0.000000174 0.000036435 22 8 -0.003706587 0.000189658 -0.000615197 23 8 -0.003703124 -0.000186403 -0.000608015 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081205 RMS 0.003222589 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 = 0.002553024 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.792367 0.672571 -1.124447 2 6 0 1.317916 1.409733 0.228913 3 6 0 1.316918 -1.409783 0.230260 4 6 0 -0.792640 -0.673657 -1.123750 5 1 0 -0.316811 1.449399 -1.682620 6 1 0 -0.317528 -1.451251 -1.681235 7 6 0 0.744147 0.772129 1.460023 8 1 0 1.349707 1.131197 2.321476 9 1 0 -0.281565 1.156699 1.637941 10 6 0 0.743814 -0.770579 1.460853 11 1 0 1.349537 -1.128981 2.322475 12 1 0 -0.281996 -1.154506 1.639558 13 1 0 1.159591 -2.484942 0.157573 14 1 0 1.161412 2.484941 0.155192 15 6 0 2.047410 -0.730329 -0.672730 16 1 0 2.573205 -1.226441 -1.484154 17 6 0 2.047950 0.728888 -0.673397 18 1 0 2.574177 1.223862 -1.485238 19 6 0 -2.369045 0.000549 0.390702 20 1 0 -3.414218 0.000547 0.053014 21 1 0 -2.212288 0.001117 1.475980 22 8 0 -1.705071 -1.166806 -0.173597 23 8 0 -1.704677 1.167061 -0.174885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.613098 0.000000 3 C 3.258913 2.819516 0.000000 4 C 1.346228 3.259548 2.612558 0.000000 5 H 1.068256 2.515525 3.808294 2.246356 0.000000 6 H 2.246354 3.809012 2.515343 1.068258 2.900650 7 C 3.008367 1.500460 2.569265 3.335849 3.385341 8 H 4.083283 2.111258 3.291023 4.440352 4.348715 9 H 2.850629 2.146561 3.335197 3.352363 3.333623 10 C 3.335613 2.569247 1.500463 3.008365 3.991823 11 H 4.440114 3.290755 2.111226 4.083222 5.046340 12 H 3.352374 3.335409 2.146581 2.850937 4.221184 13 H 3.927290 3.898545 1.089038 2.955292 4.587496 14 H 2.956250 1.089037 3.898550 3.928200 2.575858 15 C 3.199455 2.434129 1.345611 2.876198 3.370553 16 H 3.881071 3.385227 2.133328 3.429923 3.943564 17 C 2.876459 1.345609 2.434115 3.199828 2.670161 18 H 3.430410 2.133320 3.385221 3.881586 2.906482 19 C 2.287620 3.950399 3.949822 2.287613 3.257222 20 H 2.951633 4.940631 4.940050 2.951609 3.834779 21 H 3.037968 4.000214 3.999718 3.037979 3.958170 22 O 2.262842 3.992369 3.058522 1.406598 3.323995 23 O 1.406591 3.059086 3.991779 2.262830 2.068611 6 7 8 9 10 6 H 0.000000 7 C 3.992252 0.000000 8 H 5.046822 1.112535 0.000000 9 H 4.221330 1.109790 1.768875 0.000000 10 C 3.385629 1.542708 2.173598 2.190243 0.000000 11 H 4.348869 2.173601 2.260178 2.890228 1.112539 12 H 3.334215 2.190233 2.889966 2.311206 1.109784 13 H 2.575192 3.532348 4.218422 4.186881 2.193274 14 H 4.588392 2.193267 2.561419 2.458649 3.532358 15 C 2.670158 2.916250 3.594070 3.784733 2.500632 16 H 2.906151 4.000989 4.640929 4.855568 3.496791 17 C 3.371087 2.500651 3.101397 3.309372 2.916195 18 H 3.944186 3.496804 3.999873 4.232495 4.000934 19 C 3.257203 3.380938 4.339973 2.692556 3.380792 20 H 3.834688 4.457243 5.396228 3.696241 4.457116 21 H 3.958219 3.055359 3.831416 2.255946 3.055206 22 O 2.068613 3.525174 4.564852 3.272111 2.970768 23 O 3.323979 2.970796 3.944916 2.304710 3.524940 11 12 13 14 15 11 H 0.000000 12 H 1.768877 0.000000 13 H 2.561544 2.458559 0.000000 14 H 4.218168 4.187164 4.969885 0.000000 15 C 3.101162 3.309492 2.134548 3.436336 0.000000 16 H 3.999661 4.232602 2.505473 4.295925 1.086736 17 C 3.593704 3.784914 3.436335 2.134533 1.459217 18 H 4.640506 4.855791 4.295942 2.505441 2.180943 19 C 4.339981 2.692502 4.322417 4.323401 4.601103 20 H 5.396262 3.696226 5.206565 5.207596 5.557902 21 H 3.831484 2.255714 4.391840 4.392689 4.826696 22 O 3.944925 2.304956 3.170717 4.654040 3.810612 23 O 4.564739 3.271987 4.653138 3.171786 4.233922 16 17 18 19 20 16 H 0.000000 17 C 2.180947 0.000000 18 H 2.450304 1.086738 0.000000 19 C 5.426456 4.601372 5.426886 0.000000 20 H 6.302192 5.558186 6.302666 1.098372 0.000000 21 H 5.759360 4.826914 5.759702 1.096540 1.862652 22 O 4.474903 4.234220 5.074215 1.456713 2.082126 23 O 5.073787 3.810868 4.475359 1.456717 2.082121 21 22 23 21 H 0.000000 22 O 2.083847 0.000000 23 O 2.083855 2.333868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160400 1.0253513 0.9664346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3209541434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.412550332373E-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 -0.009069734 -0.000099353 -0.006804934 2 6 0.010049613 0.001539865 0.005653488 3 6 0.010058957 -0.001541726 0.005661545 4 6 -0.009072302 0.000096610 -0.006808079 5 1 -0.000535487 0.000006192 -0.000341844 6 1 -0.000534993 -0.000006313 -0.000341440 7 6 0.002467061 0.000054982 0.001271345 8 1 -0.000517867 0.000005599 0.000540544 9 1 0.000067029 -0.000072947 -0.000676709 10 6 0.002468475 -0.000055430 0.001275277 11 1 -0.000518175 -0.000004429 0.000541592 12 1 0.000066871 0.000072086 -0.000676951 13 1 0.001517603 -0.000215745 0.000894294 14 1 0.001516581 0.000215455 0.000893576 15 6 0.000981893 -0.000212054 0.000014610 16 1 -0.000087014 0.000032619 -0.000139396 17 6 0.000979551 0.000213114 0.000011801 18 1 -0.000087153 -0.000032541 -0.000139541 19 6 -0.002065439 0.000001272 0.000625323 20 1 -0.000223616 0.000000359 0.000204182 21 1 -0.000019212 -0.000000163 0.000026839 22 8 -0.003723186 0.000191724 -0.000846136 23 8 -0.003719456 -0.000189175 -0.000839386 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058957 RMS 0.002921139 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 = 0.002807162 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.35008 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805975 0.672398 -1.134541 2 6 0 1.333052 1.411868 0.237422 3 6 0 1.332068 -1.411921 0.238780 4 6 0 -0.806251 -0.673488 -1.133848 5 1 0 -0.326706 1.449507 -1.688982 6 1 0 -0.327414 -1.451362 -1.687589 7 6 0 0.748035 0.772160 1.461984 8 1 0 1.341068 1.131579 2.331690 9 1 0 -0.280769 1.155586 1.626043 10 6 0 0.747705 -0.770611 1.462820 11 1 0 1.340894 -1.129343 2.332709 12 1 0 -0.281203 -1.153408 1.627657 13 1 0 1.186895 -2.489292 0.173649 14 1 0 1.188698 2.489286 0.171255 15 6 0 2.048987 -0.730597 -0.672741 16 1 0 2.571865 -1.225955 -1.486613 17 6 0 2.049523 0.729158 -0.673412 18 1 0 2.572834 1.223377 -1.487700 19 6 0 -2.372238 0.000551 0.391628 20 1 0 -3.418408 0.000553 0.056897 21 1 0 -2.212449 0.001114 1.476427 22 8 0 -1.709506 -1.166595 -0.174713 23 8 0 -1.709107 1.166853 -0.175993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646608 0.000000 3 C 3.286583 2.823790 0.000000 4 C 1.345887 3.287204 2.646091 0.000000 5 H 1.068176 2.543078 3.828259 2.246163 0.000000 6 H 2.246161 3.828956 2.542899 1.068177 2.900869 7 C 3.027679 1.500341 2.570512 3.353214 3.397418 8 H 4.103096 2.112957 3.293895 4.458610 4.364442 9 H 2.851340 2.144381 3.334341 3.352408 3.328347 10 C 3.352981 2.570496 1.500343 3.027688 4.002141 11 H 4.458378 3.293637 2.112928 4.103053 5.060173 12 H 3.352416 3.334549 2.144400 2.851650 4.216317 13 H 3.959694 3.904418 1.089057 2.996552 4.612431 14 H 2.997483 1.089057 3.904424 3.960588 2.614970 15 C 3.214415 2.435388 1.345008 2.892795 3.380757 16 H 3.890695 3.386010 2.132759 3.441124 3.949780 17 C 2.893048 1.345006 2.435376 3.214788 2.682676 18 H 3.441606 2.132752 3.386006 3.891212 2.915302 19 C 2.287739 3.967969 3.967408 2.287732 3.257700 20 H 2.948849 4.959917 4.959354 2.948825 3.834864 21 H 3.040715 4.011975 4.011489 3.040726 3.959001 22 O 2.262639 4.009425 3.079340 1.406756 3.324024 23 O 1.406751 3.079883 4.008848 2.262630 2.068831 6 7 8 9 10 6 H 0.000000 7 C 4.002556 0.000000 8 H 5.060635 1.112322 0.000000 9 H 4.216457 1.110121 1.768861 0.000000 10 C 3.397702 1.542772 2.173786 2.189665 0.000000 11 H 4.364601 2.173789 2.260923 2.889648 1.112325 12 H 3.328930 2.189655 2.889393 2.308994 1.110115 13 H 2.614314 3.534045 4.218011 4.189107 2.192877 14 H 4.613307 2.192871 2.556182 2.460589 3.534055 15 C 2.682667 2.916814 3.604921 3.777546 2.501110 16 H 2.914964 4.001630 4.653200 4.847462 3.497721 17 C 3.381279 2.501126 3.113597 3.301453 2.916765 18 H 3.950395 3.497731 4.014152 4.224103 4.001581 19 C 3.257683 3.387794 4.339552 2.689262 3.387653 20 H 3.834780 4.464179 5.395046 3.693386 4.464058 21 H 3.959046 3.059279 3.825822 2.255345 3.059127 22 O 2.068833 3.532288 4.568333 3.267497 2.979296 23 O 3.324011 2.979312 3.948834 2.299481 3.532054 11 12 13 14 15 11 H 0.000000 12 H 1.768862 0.000000 13 H 2.556309 2.460495 0.000000 14 H 4.217762 4.189383 4.978579 0.000000 15 C 3.113377 3.301573 2.133679 3.438033 0.000000 16 H 4.013956 4.224209 2.504123 4.297056 1.086816 17 C 3.604572 3.777731 3.438031 2.133666 1.459755 18 H 4.652794 4.847688 4.297072 2.504094 2.180961 19 C 4.339563 2.689204 4.349053 4.350015 4.605941 20 H 5.395085 3.693369 5.236581 5.237585 5.564114 21 H 3.825885 2.255106 4.410770 4.411607 4.828474 22 O 3.948859 2.299731 3.203127 4.678113 3.816333 23 O 4.568217 3.267365 4.677230 3.204167 4.239145 16 17 18 19 20 16 H 0.000000 17 C 2.180964 0.000000 18 H 2.449333 1.086818 0.000000 19 C 5.429205 4.606207 5.429633 0.000000 20 H 6.306356 5.564394 6.306827 1.098415 0.000000 21 H 5.759772 4.828692 5.760114 1.096505 1.862633 22 O 4.478253 4.239443 5.076844 1.456772 2.082360 23 O 5.076414 3.816583 4.478705 1.456776 2.082355 21 22 23 21 H 0.000000 22 O 2.083929 0.000000 23 O 2.083937 2.333449 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100859 1.0182342 0.9611507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8363558174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.431061749357E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.008144003 -0.000070210 -0.005938854 2 6 0.009090984 0.001185027 0.005077703 3 6 0.009098884 -0.001186431 0.005084371 4 6 -0.008145466 0.000067940 -0.005940777 5 1 -0.000525757 0.000003201 -0.000340398 6 1 -0.000525289 -0.000003315 -0.000340008 7 6 0.002435806 0.000041547 0.001248994 8 1 -0.000448048 0.000009563 0.000474141 9 1 0.000092758 -0.000066749 -0.000600944 10 6 0.002437081 -0.000041949 0.001252360 11 1 -0.000448268 -0.000008541 0.000475011 12 1 0.000092649 0.000065940 -0.000601113 13 1 0.001395591 -0.000163641 0.000818636 14 1 0.001394620 0.000163401 0.000818001 15 6 0.000974982 -0.000161156 0.000024465 16 1 -0.000062137 0.000022917 -0.000112119 17 6 0.000972711 0.000162070 0.000021777 18 1 -0.000062337 -0.000022866 -0.000112325 19 6 -0.001964578 0.000001130 0.000539705 20 1 -0.000217003 0.000000343 0.000208125 21 1 0.000000588 -0.000000152 0.000017625 22 8 -0.003723795 0.000178192 -0.001040295 23 8 -0.003719972 -0.000176262 -0.001034081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098884 RMS 0.002642864 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 = 0.003088063 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.60782 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819472 0.672260 -1.144267 2 6 0 1.348174 1.413668 0.245864 3 6 0 1.347202 -1.413723 0.247234 4 6 0 -0.819750 -0.673354 -1.143576 5 1 0 -0.337348 1.449550 -1.695858 6 1 0 -0.338046 -1.451407 -1.694458 7 6 0 0.752277 0.772175 1.464103 8 1 0 1.332933 1.132052 2.341652 9 1 0 -0.279389 1.154484 1.614429 10 6 0 0.751949 -0.770627 1.464944 11 1 0 1.332756 -1.129796 2.342688 12 1 0 -0.279826 -1.152322 1.616040 13 1 0 1.214509 -2.493166 0.189834 14 1 0 1.216293 2.493154 0.187427 15 6 0 2.050728 -0.730811 -0.672726 16 1 0 2.570840 -1.225587 -1.488813 17 6 0 2.051260 0.729373 -0.673402 18 1 0 2.571804 1.223009 -1.489905 19 6 0 -2.375595 0.000553 0.392508 20 1 0 -3.422910 0.000560 0.061254 21 1 0 -2.212239 0.001111 1.476751 22 8 0 -1.714404 -1.166386 -0.176179 23 8 0 -1.714000 1.166646 -0.177451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679709 0.000000 3 C 3.313922 2.827392 0.000000 4 C 1.345614 3.314529 2.679213 0.000000 5 H 1.068118 2.571490 3.848591 2.245985 0.000000 6 H 2.245984 3.849266 2.571313 1.068118 2.900957 7 C 3.046961 1.500237 2.571548 3.370581 3.410495 8 H 4.122607 2.114679 3.296629 4.476645 4.380883 9 H 2.852128 2.142220 3.333274 3.352547 3.323917 10 C 3.370352 2.571533 1.500239 3.046979 4.013281 11 H 4.476421 3.296380 2.114652 4.122579 5.074656 12 H 3.352554 3.333478 2.142238 2.852440 4.212092 13 H 3.992095 3.909522 1.089081 3.037747 4.637791 14 H 3.038652 1.089081 3.909528 3.992971 2.655123 15 C 3.229398 2.436428 1.344487 2.909407 3.391708 16 H 3.900609 3.386692 2.132262 3.452571 3.956865 17 C 2.909653 1.344486 2.436417 3.229769 2.696205 18 H 3.453049 2.132256 3.386689 3.901125 2.925219 19 C 2.287878 3.985581 3.985035 2.287872 3.258115 20 H 2.946583 4.979377 4.978831 2.946561 3.835063 21 H 3.043021 4.023299 4.022821 3.043031 3.959626 22 O 2.262458 4.026683 3.100626 1.406891 3.323977 23 O 1.406887 3.101149 4.026117 2.262450 2.069001 6 7 8 9 10 6 H 0.000000 7 C 4.013680 0.000000 8 H 5.075098 1.112099 0.000000 9 H 4.212225 1.110448 1.768881 0.000000 10 C 3.410773 1.542802 2.174016 2.189077 0.000000 11 H 4.381046 2.174020 2.261849 2.889171 1.112103 12 H 3.324491 2.189067 2.888922 2.306808 1.110442 13 H 2.654477 3.535515 4.217410 4.191247 2.192489 14 H 4.638645 2.192483 2.550861 2.462811 3.535524 15 C 2.696190 2.917359 3.615517 3.770261 2.501609 16 H 2.924877 4.002241 4.665119 4.839282 3.498576 17 C 3.392218 2.501623 3.125491 3.293451 2.917316 18 H 3.957471 3.498584 4.027890 4.215553 4.002198 19 C 3.258101 3.395188 4.339659 2.686769 3.395051 20 H 3.834986 4.471640 5.394305 3.691289 4.471524 21 H 3.959668 3.063177 3.820383 2.255024 3.063026 22 O 2.069002 3.540206 4.572587 3.263737 2.988780 23 O 3.323967 2.988784 3.953590 2.295450 3.539971 11 12 13 14 15 11 H 0.000000 12 H 1.768882 0.000000 13 H 2.550988 2.462714 0.000000 14 H 4.217165 4.191517 4.986321 0.000000 15 C 3.125284 3.293571 2.132879 3.439491 0.000000 16 H 4.027708 4.215659 2.502848 4.298094 1.086884 17 C 3.615184 3.770449 3.439489 2.132867 1.460184 18 H 4.664730 4.839514 4.298108 2.502822 2.180989 19 C 4.339673 2.686708 4.375906 4.376846 4.611069 20 H 5.394349 3.691270 5.266959 5.267936 5.570848 21 H 3.820443 2.254779 4.429466 4.430290 4.829995 22 O 3.953632 2.295704 3.236176 4.702491 3.822631 23 O 4.572468 3.263599 4.701626 3.237187 4.244858 16 17 18 19 20 16 H 0.000000 17 C 2.180992 0.000000 18 H 2.448596 1.086885 0.000000 19 C 5.432311 4.611333 5.432738 0.000000 20 H 6.311195 5.571125 6.311662 1.098452 0.000000 21 H 5.759965 4.830212 5.760308 1.096480 1.862620 22 O 4.482167 4.245157 5.080026 1.456820 2.082578 23 O 5.079596 3.822873 4.482614 1.456824 2.082573 21 22 23 21 H 0.000000 22 O 2.084002 0.000000 23 O 2.084010 2.333032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044134 1.0109666 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 377.3475021397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.447788690464E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.007286319 -0.000049791 -0.005155079 2 6 0.008192846 0.000896659 0.004536365 3 6 0.008199542 -0.000897713 0.004541859 4 6 -0.007287020 0.000047940 -0.005156146 5 1 -0.000504926 0.000001302 -0.000327940 6 1 -0.000504483 -0.000001407 -0.000327568 7 6 0.002394838 0.000031992 0.001212131 8 1 -0.000379499 0.000011282 0.000412563 9 1 0.000114459 -0.000060395 -0.000526939 10 6 0.002395991 -0.000032341 0.001214989 11 1 -0.000379647 -0.000010395 0.000413284 12 1 0.000114388 0.000059648 -0.000527052 13 1 0.001268492 -0.000118014 0.000739865 14 1 0.001267586 0.000117825 0.000739314 15 6 0.000973535 -0.000124460 0.000049919 16 1 -0.000042429 0.000015864 -0.000089882 17 6 0.000971344 0.000125230 0.000047396 18 1 -0.000042673 -0.000015832 -0.000090123 19 6 -0.001863762 0.000001009 0.000461417 20 1 -0.000209286 0.000000323 0.000210206 21 1 0.000017926 -0.000000139 0.000008944 22 8 -0.003707334 0.000155096 -0.001196571 23 8 -0.003703569 -0.000153685 -0.001190950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199542 RMS 0.002387508 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= -0.0000017431 Current lowest Hessian eigenvalue = 0.0000034719 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 = 0.003373328 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.86556 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832854 0.672149 -1.153618 2 6 0 1.363265 1.415164 0.254220 3 6 0 1.362306 -1.415221 0.255599 4 6 0 -0.833133 -0.673246 -1.152929 5 1 0 -0.348599 1.449545 -1.703107 6 1 0 -0.349287 -1.451405 -1.701699 7 6 0 0.756900 0.772177 1.466375 8 1 0 1.325430 1.132588 2.351326 9 1 0 -0.277389 1.153402 1.603199 10 6 0 0.756574 -0.770629 1.467221 11 1 0 1.325250 -1.130312 2.352378 12 1 0 -0.277828 -1.151256 1.604809 13 1 0 1.242211 -2.496548 0.205979 14 1 0 1.243977 2.496532 0.203558 15 6 0 2.052668 -0.730981 -0.672655 16 1 0 2.570112 -1.225312 -1.490779 17 6 0 2.053195 0.729544 -0.673335 18 1 0 2.571071 1.222735 -1.491877 19 6 0 -2.379127 0.000555 0.393340 20 1 0 -3.427738 0.000568 0.066112 21 1 0 -2.211635 0.001108 1.476936 22 8 0 -1.719801 -1.166190 -0.178008 23 8 0 -1.719392 1.166452 -0.179273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712383 0.000000 3 C 3.340918 2.830385 0.000000 4 C 1.345395 3.341510 2.711905 0.000000 5 H 1.068076 2.600537 3.869187 2.245821 0.000000 6 H 2.245820 3.869841 2.600361 1.068076 2.900950 7 C 3.066217 1.500143 2.572392 3.387949 3.424408 8 H 4.141838 2.116397 3.299206 4.494466 4.397871 9 H 2.853102 2.140096 3.332033 3.352870 3.320307 10 C 3.387726 2.572380 1.500146 3.066241 4.025117 11 H 4.494251 3.298964 2.116372 4.141824 5.089637 12 H 3.352877 3.332235 2.140113 2.853415 4.208502 13 H 4.024306 3.913882 1.089107 3.078655 4.663362 14 H 3.079534 1.089107 3.913888 4.025163 2.695896 15 C 3.244431 2.437275 1.344038 2.926062 3.403323 16 H 3.910782 3.387272 2.131830 3.464246 3.964697 17 C 2.926302 1.344037 2.437265 3.244799 2.710618 18 H 3.464718 2.131825 3.387269 3.911295 2.936075 19 C 2.288030 4.003246 4.002713 2.288024 3.258483 20 H 2.944857 4.999018 4.998488 2.944836 3.835461 21 H 3.044856 4.034166 4.033696 3.044866 3.959994 22 O 2.262295 4.044194 3.122405 1.406999 3.323882 23 O 1.406995 3.122907 4.043638 2.262289 2.069127 6 7 8 9 10 6 H 0.000000 7 C 4.025500 0.000000 8 H 5.090059 1.111873 0.000000 9 H 4.208627 1.110768 1.768941 0.000000 10 C 3.424680 1.542806 2.174275 2.188484 0.000000 11 H 4.398036 2.174279 2.262900 2.888784 1.111876 12 H 3.320872 2.188474 2.888540 2.304659 1.110763 13 H 2.695260 3.536763 4.216642 4.193274 2.192116 14 H 4.664194 2.192111 2.545562 2.465268 3.536771 15 C 2.710596 2.917866 3.625772 3.762920 2.502099 16 H 2.935728 4.002807 4.676612 4.831071 3.499346 17 C 3.403820 2.502110 3.136983 3.285405 2.917829 18 H 3.965292 3.499353 4.041034 4.206902 4.002769 19 C 3.258470 3.403156 4.340386 2.685167 3.403023 20 H 3.835392 4.479655 5.394096 3.690036 4.479544 21 H 3.960032 3.067060 3.815184 2.255001 3.066909 22 O 2.069128 3.548987 4.577700 3.260944 2.999280 23 O 3.323875 2.999271 3.959295 2.292760 3.548751 11 12 13 14 15 11 H 0.000000 12 H 1.768943 0.000000 13 H 2.545688 2.465169 0.000000 14 H 4.216401 4.193537 4.993082 0.000000 15 C 3.136786 3.285526 2.132150 3.440722 0.000000 16 H 4.040862 4.207008 2.501670 4.299016 1.086941 17 C 3.625453 3.763113 3.440721 2.132141 1.460525 18 H 4.676237 4.831306 4.299029 2.501647 2.181025 19 C 4.340404 2.685104 4.402808 4.403726 4.616524 20 H 5.394145 3.690016 5.297507 5.298457 5.578152 21 H 3.815241 2.254751 4.447772 4.448583 4.831249 22 O 3.959354 2.293021 3.269682 4.727061 3.829570 23 O 4.577579 3.260802 4.726213 3.270662 4.251131 16 17 18 19 20 16 H 0.000000 17 C 2.181027 0.000000 18 H 2.448047 1.086942 0.000000 19 C 5.435773 4.616785 5.436196 0.000000 20 H 6.316715 5.578424 6.317177 1.098482 0.000000 21 H 5.759908 4.831465 5.760251 1.096465 1.862614 22 O 4.486671 4.251430 5.083778 1.456860 2.082778 23 O 5.083348 3.829804 4.487111 1.456864 2.082773 21 22 23 21 H 0.000000 22 O 2.084064 0.000000 23 O 2.084072 2.332642 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990244 1.0035482 0.9501727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8539934167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.chk" B after Tr= 0.000186 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) = -0.462857853047E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-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 -0.006497568 -0.000035399 -0.004452439 2 6 0.007353323 0.000666773 0.004029007 3 6 0.007359020 -0.000667562 0.004033528 4 6 -0.006497767 0.000033912 -0.004452944 5 1 -0.000476581 0.000000107 -0.000308091 6 1 -0.000476169 -0.000000199 -0.000307747 7 6 0.002345497 0.000025559 0.001164361 8 1 -0.000313792 0.000011640 0.000356369 9 1 0.000131870 -0.000054312 -0.000456085 10 6 0.002346547 -0.000025854 0.001166769 11 1 -0.000313883 -0.000010876 0.000356964 12 1 0.000131829 0.000053631 -0.000456157 13 1 0.001140629 -0.000079582 0.000660583 14 1 0.001139802 0.000079441 0.000660109 15 6 0.000977960 -0.000097933 0.000086839 16 1 -0.000026127 0.000010891 -0.000071270 17 6 0.000975866 0.000098569 0.000084519 18 1 -0.000026400 -0.000010872 -0.000071525 19 6 -0.001765011 0.000000900 0.000390961 20 1 -0.000200603 0.000000305 0.000210335 21 1 0.000032338 -0.000000129 0.000000871 22 8 -0.003672182 0.000127520 -0.001314971 23 8 -0.003668597 -0.000126528 -0.001309986 ------------------------------------------------------------------- Cartesian Forces: Max 0.007359020 RMS 0.002154220 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 = 0.003645410 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.846116 0.672059 -1.162588 2 6 0 1.378303 1.416387 0.262462 3 6 0 1.377355 -1.416445 0.263850 4 6 0 -0.846395 -0.673158 -1.161900 5 1 0 -0.360335 1.449506 -1.710601 6 1 0 -0.361013 -1.451367 -1.709184 7 6 0 0.761930 0.772170 1.468794 8 1 0 1.318683 1.133165 2.360682 9 1 0 -0.274736 1.152338 1.592457 10 6 0 0.761606 -0.770622 1.469645 11 1 0 1.318502 -1.130871 2.361749 12 1 0 -0.275177 -1.150209 1.594066 13 1 0 1.269791 -2.499443 0.221935 14 1 0 1.271538 2.499422 0.219503 15 6 0 2.054844 -0.731116 -0.672490 16 1 0 2.569692 -1.225110 -1.492518 17 6 0 2.055367 0.729680 -0.673175 18 1 0 2.570643 1.222533 -1.493622 19 6 0 -2.382847 0.000557 0.394122 20 1 0 -3.432903 0.000575 0.071488 21 1 0 -2.210629 0.001105 1.476972 22 8 0 -1.725733 -1.166017 -0.180207 23 8 0 -1.725318 1.166281 -0.181464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744601 0.000000 3 C 3.367551 2.832833 0.000000 4 C 1.345217 3.368128 2.744139 0.000000 5 H 1.068047 2.630007 3.889949 2.245669 0.000000 6 H 2.245669 3.890581 2.629830 1.068047 2.900873 7 C 3.085451 1.500057 2.573067 3.405324 3.439014 8 H 4.160818 2.118088 3.301614 4.512089 4.415260 9 H 2.854368 2.138024 3.330653 3.353463 3.317503 10 C 3.405106 2.573056 1.500059 3.085481 4.037535 11 H 4.511882 3.301379 2.118065 4.160815 5.104985 12 H 3.353472 3.330852 2.138041 2.854683 4.205543 13 H 4.056154 3.917542 1.089133 3.119063 4.688945 14 H 3.119918 1.089132 3.917548 4.056991 2.736902 15 C 3.259549 2.437952 1.343652 2.942799 3.415534 16 H 3.921204 3.387752 2.131456 3.476148 3.973183 17 C 2.943034 1.343651 2.437944 3.259913 2.725806 18 H 3.476614 2.131451 3.387750 3.921713 2.947750 19 C 2.288188 4.020966 4.020446 2.288183 3.258814 20 H 2.943689 5.018835 5.018320 2.943669 3.836133 21 H 3.046203 4.044563 4.044100 3.046212 3.960060 22 O 2.262150 4.061996 3.144687 1.407077 3.323759 23 O 1.407074 3.145170 4.061448 2.262144 2.069216 6 7 8 9 10 6 H 0.000000 7 C 4.037903 0.000000 8 H 5.105388 1.111645 0.000000 9 H 4.205658 1.111079 1.769045 0.000000 10 C 3.439279 1.542792 2.174554 2.187890 0.000000 11 H 4.415426 2.174558 2.264036 2.888470 1.111649 12 H 3.318060 2.187880 2.888231 2.302547 1.111074 13 H 2.736276 3.537800 4.215740 4.195163 2.191769 14 H 4.689754 2.191764 2.540380 2.467914 3.537807 15 C 2.725777 2.918320 3.635603 3.755573 2.502553 16 H 2.947400 4.003311 4.687604 4.822872 3.500021 17 C 3.416017 2.502562 3.147982 3.277363 2.918288 18 H 3.973766 3.500026 4.053523 4.198213 4.003278 19 C 3.258803 3.411734 4.341830 2.684537 3.411606 20 H 3.836071 4.488256 5.394510 3.689705 4.488151 21 H 3.960094 3.070946 3.810320 2.255295 3.070797 22 O 2.069216 3.558685 4.583756 3.259218 3.010848 23 O 3.323754 3.010827 3.966049 2.291546 3.558448 11 12 13 14 15 11 H 0.000000 12 H 1.769046 0.000000 13 H 2.540505 2.467813 0.000000 14 H 4.215501 4.195421 4.998866 0.000000 15 C 3.147795 3.277486 2.131498 3.441743 0.000000 16 H 4.053361 4.198320 2.500603 4.299809 1.086988 17 C 3.635297 3.755769 3.441742 2.131490 1.460796 18 H 4.687244 4.823112 4.299820 2.500583 2.181066 19 C 4.341852 2.684474 4.429606 4.430503 4.622349 20 H 5.394564 3.689686 5.328045 5.328969 5.586076 21 H 3.810376 2.255041 4.465555 4.466352 4.832245 22 O 3.966125 2.291814 3.303469 4.751720 3.837219 23 O 4.583632 3.259071 4.750888 3.304420 4.258034 16 17 18 19 20 16 H 0.000000 17 C 2.181068 0.000000 18 H 2.447643 1.086990 0.000000 19 C 5.439606 4.622607 5.440025 0.000000 20 H 6.322940 5.586343 6.323395 1.098504 0.000000 21 H 5.759595 4.832461 5.759937 1.096460 1.862617 22 O 4.491807 4.258334 5.088131 1.456896 2.082959 23 O 5.087703 3.837445 4.492239 1.456900 2.082954 21 22 23 21 H 0.000000 22 O 2.084116 0.000000 23 O 2.084124 2.332298 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939201 0.9959783 0.9444492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3553488692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.476397123429E-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 -0.005777110 -0.000025214 -0.003827634 2 6 0.006570650 0.000486957 0.003555348 3 6 0.006575512 -0.000487546 0.003559067 4 6 -0.005777008 0.000024035 -0.003827797 5 1 -0.000443481 -0.000000616 -0.000283584 6 1 -0.000443106 0.000000538 -0.000283276 7 6 0.002287667 0.000021405 0.001108381 8 1 -0.000252064 0.000011227 0.000305749 9 1 0.000144920 -0.000048675 -0.000389308 10 6 0.002288632 -0.000021654 0.001110401 11 1 -0.000252115 -0.000010575 0.000306239 12 1 0.000144903 0.000048061 -0.000389354 13 1 0.001015218 -0.000048472 0.000582810 14 1 0.001014472 0.000048371 0.000582407 15 6 0.000988183 -0.000078577 0.000130907 16 1 -0.000011907 0.000007488 -0.000055269 17 6 0.000986202 0.000079092 0.000128808 18 1 -0.000012191 -0.000007478 -0.000055522 19 6 -0.001669643 0.000000801 0.000328215 20 1 -0.000191058 0.000000283 0.000208413 21 1 0.000043537 -0.000000119 -0.000006562 22 8 -0.003616766 0.000099329 -0.001396395 23 8 -0.003613449 -0.000098662 -0.001392045 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575512 RMS 0.001941781 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 = 0.003887350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.859254 0.671985 -1.171175 2 6 0 1.393254 1.417372 0.270557 3 6 0 1.392317 -1.417431 0.271953 4 6 0 -0.859532 -0.673087 -1.170486 5 1 0 -0.372443 1.449442 -1.718223 6 1 0 -0.373110 -1.451305 -1.716797 7 6 0 0.767392 0.772157 1.471355 8 1 0 1.312812 1.133767 2.369691 9 1 0 -0.271410 1.151291 1.582303 10 6 0 0.767070 -0.770610 1.472210 11 1 0 1.312632 -1.131455 2.370772 12 1 0 -0.271852 -1.149177 1.583912 13 1 0 1.297042 -2.501865 0.237561 14 1 0 1.298769 2.501841 0.235117 15 6 0 2.057305 -0.731223 -0.672198 16 1 0 2.569612 -1.224962 -1.494022 17 6 0 2.057823 0.729789 -0.672888 18 1 0 2.570555 1.222385 -1.495133 19 6 0 -2.386771 0.000558 0.394851 20 1 0 -3.438417 0.000583 0.077391 21 1 0 -2.209228 0.001102 1.476847 22 8 0 -1.732229 -1.165873 -0.182778 23 8 0 -1.731809 1.166138 -0.184028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.776326 0.000000 3 C 3.393796 2.834803 0.000000 4 C 1.345073 3.394359 2.775879 0.000000 5 H 1.068029 2.659692 3.910772 2.245529 0.000000 6 H 2.245529 3.911385 2.659513 1.068029 2.900747 7 C 3.104669 1.499974 2.573595 3.422709 3.454178 8 H 4.179575 2.119733 3.303852 4.529532 4.432920 9 H 2.856034 2.136021 3.329164 3.354413 3.315505 10 C 3.422498 2.573585 1.499976 3.104704 4.050430 11 H 4.529335 3.303623 2.119711 4.179582 5.120585 12 H 3.354426 3.329362 2.136037 2.856350 4.203217 13 H 4.087478 3.920557 1.089155 3.158771 4.714350 14 H 3.159603 1.089155 3.920562 4.088295 2.777775 15 C 3.274795 2.438485 1.343321 2.959663 3.428285 16 H 3.931890 3.388138 2.131135 3.488305 3.982259 17 C 2.959893 1.343320 2.438478 3.275153 2.741682 18 H 3.488764 2.131131 3.388136 3.932392 2.960162 19 C 2.288353 4.038738 4.038231 2.288348 3.259120 20 H 2.943090 5.038815 5.038315 2.943073 3.837137 21 H 3.047053 4.054483 4.054027 3.047061 3.959790 22 O 2.262020 4.080112 3.167468 1.407126 3.323625 23 O 1.407124 3.167931 4.079572 2.262016 2.069274 6 7 8 9 10 6 H 0.000000 7 C 4.050783 0.000000 8 H 5.120969 1.111420 0.000000 9 H 4.203321 1.111378 1.769194 0.000000 10 C 3.454436 1.542766 2.174846 2.187296 0.000000 11 H 4.433087 2.174851 2.265222 2.888218 1.111423 12 H 3.316054 2.187286 2.887983 2.300468 1.111373 13 H 2.777157 3.538643 4.214742 4.196894 2.191455 14 H 4.715137 2.191451 2.535396 2.470701 3.538649 15 C 2.741646 2.918706 3.644934 3.748272 2.502947 16 H 2.959810 4.003740 4.698023 4.814743 3.500589 17 C 3.428754 2.502955 3.158406 3.269384 2.918678 18 H 3.982828 3.500593 4.065297 4.189562 4.003712 19 C 3.259110 3.420960 4.344085 2.684954 3.420836 20 H 3.837082 4.497476 5.395640 3.690369 4.497375 21 H 3.959820 3.074869 3.805899 2.255924 3.074721 22 O 2.069273 3.569344 4.590830 3.258642 3.023527 23 O 3.323620 3.023494 3.973946 2.291923 3.569105 11 12 13 14 15 11 H 0.000000 12 H 1.769195 0.000000 13 H 2.535519 2.470598 0.000000 14 H 4.214506 4.197146 5.003708 0.000000 15 C 3.158226 3.269509 2.130924 3.442572 0.000000 16 H 4.065142 4.189670 2.499659 4.300467 1.087028 17 C 3.644641 3.748472 3.442571 2.130916 1.461012 18 H 4.697676 4.814987 4.300477 2.499642 2.181108 19 C 4.344111 2.684891 4.456158 4.457033 4.628597 20 H 5.395700 3.690351 5.358402 5.359301 5.594675 21 H 3.805954 2.255666 4.482700 4.483485 4.833011 22 O 3.974039 2.292199 3.337371 4.776371 3.845650 23 O 4.590703 3.258492 4.775555 3.338292 4.265638 16 17 18 19 20 16 H 0.000000 17 C 2.181109 0.000000 18 H 2.447347 1.087029 0.000000 19 C 5.443847 4.628851 5.444262 0.000000 20 H 6.329906 5.594937 6.330354 1.098517 0.000000 21 H 5.759045 4.833225 5.759386 1.096465 1.862628 22 O 4.497632 4.265939 5.093133 1.456929 2.083119 23 O 5.092707 3.845867 4.498055 1.456932 2.083115 21 22 23 21 H 0.000000 22 O 2.084157 0.000000 23 O 2.084165 2.332011 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891022 0.9882579 0.9385518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8510889996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.488532598313E-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 -0.005123084 -0.000017976 -0.003275901 2 6 0.005843320 0.000348945 0.003115289 3 6 0.005847486 -0.000349387 0.003118357 4 6 -0.005122836 0.000017059 -0.003275887 5 1 -0.000407745 -0.000001017 -0.000256494 6 1 -0.000407413 0.000000952 -0.000256227 7 6 0.002220492 0.000018745 0.001046196 8 1 -0.000195145 0.000010410 0.000260656 9 1 0.000153686 -0.000043492 -0.000327237 10 6 0.002221381 -0.000018955 0.001047884 11 1 -0.000195164 -0.000009860 0.000261058 12 1 0.000153687 0.000042945 -0.000327262 13 1 0.000894622 -0.000024385 0.000508102 14 1 0.000893954 0.000024317 0.000507762 15 6 0.001003674 -0.000064150 0.000177940 16 1 0.000001117 0.000005229 -0.000041233 17 6 0.001001833 0.000064561 0.000176083 18 1 0.000000835 -0.000005224 -0.000041474 19 6 -0.001578433 0.000000707 0.000272616 20 1 -0.000180745 0.000000262 0.000204341 21 1 0.000051378 -0.000000108 -0.000013344 22 8 -0.003539944 0.000073147 -0.001442475 23 8 -0.003536958 -0.000072724 -0.001438750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005847486 RMS 0.001748751 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 = 0.004082491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.872266 0.671925 -1.179375 2 6 0 1.408078 1.418151 0.278466 3 6 0 1.407151 -1.418211 0.279870 4 6 0 -0.872544 -0.673029 -1.178686 5 1 0 -0.384820 1.449361 -1.725866 6 1 0 -0.385477 -1.451227 -1.724432 7 6 0 0.773303 0.772141 1.474048 8 1 0 1.307931 1.134381 2.378327 9 1 0 -0.267401 1.150256 1.572837 10 6 0 0.772984 -0.770594 1.474908 11 1 0 1.307751 -1.132052 2.379421 12 1 0 -0.267843 -1.148159 1.574446 13 1 0 1.323761 -2.503846 0.252715 14 1 0 1.325470 2.503819 0.250259 15 6 0 2.060102 -0.731308 -0.671745 16 1 0 2.569927 -1.224852 -1.495272 17 6 0 2.060616 0.729875 -0.672439 18 1 0 2.570862 1.222276 -1.496390 19 6 0 -2.390918 0.000560 0.395524 20 1 0 -3.444288 0.000591 0.083814 21 1 0 -2.207458 0.001099 1.476548 22 8 0 -1.739312 -1.165761 -0.185714 23 8 0 -1.738886 1.166026 -0.186957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807512 0.000000 3 C 3.419620 2.836363 0.000000 4 C 1.344954 3.420170 2.807078 0.000000 5 H 1.068019 2.689387 3.931553 2.245400 0.000000 6 H 2.245400 3.932146 2.689207 1.068018 2.900588 7 C 3.123875 1.499895 2.573998 3.440106 3.469774 8 H 4.198138 2.121313 3.305918 4.546817 4.450732 9 H 2.858205 2.134102 3.327599 3.355808 3.314316 10 C 3.439902 2.573990 1.499897 3.123914 4.063701 11 H 4.546628 3.305694 2.121292 4.198156 5.136329 12 H 3.355825 3.327796 2.134118 2.858522 4.201530 13 H 4.118123 3.922988 1.089172 3.197586 4.739397 14 H 3.198395 1.089172 3.922992 4.118921 2.818163 15 C 3.290217 2.438895 1.343038 2.976709 3.441531 16 H 3.942873 3.388437 2.130860 3.500763 3.991882 17 C 2.976934 1.343038 2.438889 3.290570 2.758174 18 H 3.501216 2.130856 3.388435 3.943369 2.973261 19 C 2.288523 4.056555 4.056059 2.288519 3.259409 20 H 2.943065 5.058934 5.058448 2.943049 3.838518 21 H 3.047404 4.063932 4.063481 3.047411 3.959158 22 O 2.261906 4.098552 3.190726 1.407147 3.323489 23 O 1.407146 3.191170 4.098019 2.261902 2.069303 6 7 8 9 10 6 H 0.000000 7 C 4.064039 0.000000 8 H 5.136694 1.111199 0.000000 9 H 4.201624 1.111663 1.769389 0.000000 10 C 3.470024 1.542735 2.175147 2.186700 0.000000 11 H 4.450899 2.175151 2.266433 2.888012 1.111202 12 H 3.314858 2.186691 2.887781 2.298416 1.111658 13 H 2.817555 3.539315 4.213689 4.198450 2.191181 14 H 4.740162 2.191177 2.530680 2.473576 3.539320 15 C 2.758132 2.919013 3.653696 3.741083 2.503265 16 H 2.972907 4.004086 4.707800 4.806752 3.501046 17 C 3.441985 2.503272 3.168175 3.261540 2.918990 18 H 3.992438 3.501049 4.076291 4.181038 4.004061 19 C 3.259400 3.430867 4.347245 2.686483 3.430747 20 H 3.838469 4.507340 5.397578 3.692090 4.507244 21 H 3.959184 3.078872 3.802039 2.256914 3.078726 22 O 2.069302 3.580993 4.598984 3.259289 3.037344 23 O 3.323485 3.037298 3.983062 2.293991 3.580752 11 12 13 14 15 11 H 0.000000 12 H 1.769390 0.000000 13 H 2.530801 2.473472 0.000000 14 H 4.213455 4.198697 5.007666 0.000000 15 C 3.168003 3.261666 2.130427 3.443229 0.000000 16 H 4.076143 4.181147 2.498842 4.300993 1.087062 17 C 3.653413 3.741286 3.443228 2.130420 1.461183 18 H 4.707464 4.806999 4.301002 2.498827 2.181148 19 C 4.347276 2.686422 4.482330 4.483184 4.635329 20 H 5.397644 3.692074 5.388416 5.389289 5.604003 21 H 3.802092 2.256654 4.499114 4.499886 4.833597 22 O 3.983171 2.294275 3.371218 4.800914 3.854935 23 O 4.598854 3.259135 4.800113 3.372110 4.274015 16 17 18 19 20 16 H 0.000000 17 C 2.181149 0.000000 18 H 2.447129 1.087063 0.000000 19 C 5.448553 4.635579 5.448962 0.000000 20 H 6.337665 5.604260 6.338105 1.098522 0.000000 21 H 5.758306 4.833810 5.758644 1.096481 1.862647 22 O 4.504217 4.274317 5.098842 1.456960 2.083258 23 O 5.098417 3.855144 4.504631 1.456963 2.083254 21 22 23 21 H 0.000000 22 O 2.084188 0.000000 23 O 2.084194 2.331787 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845730 0.9803893 0.9324703 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3408063650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.499386428410E-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 -0.004532602 -0.000012823 -0.002791540 2 6 0.005170205 0.000245011 0.002708891 3 6 0.005173775 -0.000245344 0.002711424 4 6 -0.004532310 0.000012124 -0.002791454 5 1 -0.000371013 -0.000001194 -0.000228406 6 1 -0.000370726 0.000001142 -0.000228184 7 6 0.002142964 0.000016919 0.000979283 8 1 -0.000143645 0.000009407 0.000220895 9 1 0.000158365 -0.000038692 -0.000270315 10 6 0.002143792 -0.000017104 0.000980692 11 1 -0.000143640 -0.000008946 0.000221225 12 1 0.000158381 0.000038210 -0.000270326 13 1 0.000780531 -0.000006733 0.000437616 14 1 0.000779939 0.000006692 0.000437329 15 6 0.001023368 -0.000053016 0.000224157 16 1 0.000013450 0.000003761 -0.000028787 17 6 0.001021679 0.000053336 0.000222529 18 1 0.000013180 -0.000003758 -0.000029007 19 6 -0.001491804 0.000000623 0.000223338 20 1 -0.000169788 0.000000238 0.000198069 21 1 0.000055851 -0.000000098 -0.000019467 22 8 -0.003441288 0.000050502 -0.001455553 23 8 -0.003438665 -0.000050254 -0.001452410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173775 RMS 0.001573576 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 = 0.004214246 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.89648 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885150 0.671875 -1.187186 2 6 0 1.422727 1.418756 0.286147 3 6 0 1.421811 -1.418817 0.287558 4 6 0 -0.885427 -0.672982 -1.186497 5 1 0 -0.397373 1.449271 -1.733431 6 1 0 -0.398021 -1.451138 -1.731990 7 6 0 0.779674 0.772125 1.476864 8 1 0 1.304141 1.134994 2.386563 9 1 0 -0.262709 1.149235 1.564156 10 6 0 0.779357 -0.770579 1.477727 11 1 0 1.303962 -1.132650 2.387668 12 1 0 -0.263151 -1.147153 1.565766 13 1 0 1.349752 -2.505424 0.267262 14 1 0 1.351442 2.505393 0.264796 15 6 0 2.063297 -0.731376 -0.671100 16 1 0 2.570713 -1.224770 -1.496241 17 6 0 2.063805 0.729943 -0.671799 18 1 0 2.571638 1.222193 -1.497367 19 6 0 -2.395306 0.000562 0.396136 20 1 0 -3.450518 0.000600 0.090730 21 1 0 -2.205366 0.001095 1.476067 22 8 0 -1.746994 -1.165681 -0.189001 23 8 0 -1.746563 1.165947 -0.190237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838105 0.000000 3 C 3.444986 2.837573 0.000000 4 C 1.344857 3.445522 2.837685 0.000000 5 H 1.068014 2.718896 3.952183 2.245282 0.000000 6 H 2.245282 3.952757 2.718714 1.068014 2.900409 7 C 3.143064 1.499819 2.574299 3.457512 3.485680 8 H 4.216534 2.122812 3.307812 4.563961 4.468587 9 H 2.860977 2.132286 3.325988 3.357729 3.313946 10 C 3.457314 2.574291 1.499821 3.143107 4.077250 11 H 4.563782 3.307592 2.122792 4.216560 5.152118 12 H 3.357751 3.326184 2.132302 2.861296 4.200492 13 H 4.147943 3.924903 1.089183 3.235318 4.763909 14 H 3.236106 1.089183 3.924907 4.148723 2.857737 15 C 3.305873 2.439204 1.342797 2.993997 3.455237 16 H 3.954209 3.388658 2.130626 3.513590 4.002035 17 C 2.994217 1.342797 2.439199 3.306219 2.775229 18 H 3.514036 2.130623 3.388656 3.954697 2.987025 19 C 2.288698 4.074402 4.073918 2.288694 3.259686 20 H 2.943602 5.079161 5.078688 2.943588 3.840300 21 H 3.047266 4.072927 4.072483 3.047271 3.958147 22 O 2.261805 4.117307 3.214422 1.407142 3.323359 23 O 1.407141 3.214849 4.116780 2.261801 2.069307 6 7 8 9 10 6 H 0.000000 7 C 4.077573 0.000000 8 H 5.152466 1.110987 0.000000 9 H 4.200574 1.111933 1.769626 0.000000 10 C 3.485924 1.542704 2.175451 2.186105 0.000000 11 H 4.468754 2.175456 2.267644 2.887841 1.110990 12 H 3.314482 2.186096 2.887613 2.296388 1.111928 13 H 2.857138 3.539837 4.212619 4.199820 2.190950 14 H 4.764652 2.190947 2.526287 2.476487 3.539841 15 C 2.775181 2.919238 3.661824 3.734082 2.503497 16 H 2.986671 4.004342 4.716869 4.798979 3.501389 17 C 3.455678 2.503502 3.177221 3.253916 2.919218 18 H 4.002577 3.501392 4.086449 4.172741 4.004322 19 C 3.259678 3.441480 4.351396 2.689180 3.441364 20 H 3.840258 4.517869 5.400415 3.694925 4.517778 21 H 3.958169 3.083010 3.798864 2.258296 3.082865 22 O 2.069306 3.593640 4.608260 3.261211 3.052301 23 O 3.323356 3.052244 3.993451 2.297825 3.593398 11 12 13 14 15 11 H 0.000000 12 H 1.769627 0.000000 13 H 2.526406 2.476382 0.000000 14 H 4.212387 4.200063 5.010818 0.000000 15 C 3.177055 3.254043 2.130004 3.443735 0.000000 16 H 4.086305 4.172852 2.498152 4.301393 1.087090 17 C 3.661550 3.734288 3.443734 2.129999 1.461319 18 H 4.716544 4.799230 4.301401 2.498139 2.181183 19 C 4.351432 2.689121 4.507996 4.508830 4.642614 20 H 5.400487 3.694912 5.417924 5.418773 5.614118 21 H 3.798918 2.258034 4.514721 4.515481 4.834079 22 O 3.993576 2.298117 3.404838 4.825249 3.865146 23 O 4.608128 3.261056 4.824462 3.405702 4.283233 16 17 18 19 20 16 H 0.000000 17 C 2.181184 0.000000 18 H 2.446963 1.087091 0.000000 19 C 5.453794 4.642861 5.454197 0.000000 20 H 6.346276 5.614370 6.346708 1.098519 0.000000 21 H 5.757455 4.834291 5.757791 1.096507 1.862675 22 O 4.511647 4.283535 5.105325 1.456989 2.083375 23 O 5.104903 3.865346 4.512051 1.456991 2.083372 21 22 23 21 H 0.000000 22 O 2.084208 0.000000 23 O 2.084214 2.331628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803362 0.9723772 0.9261975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8242293876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.509075331226E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.004002032 -0.000009113 -0.002368333 2 6 0.004550408 0.000168273 0.002336239 3 6 0.004553479 -0.000168533 0.002338332 4 6 -0.004001749 0.000008597 -0.002368232 5 1 -0.000334535 -0.000001222 -0.000200518 6 1 -0.000334298 0.000001182 -0.000200340 7 6 0.002054388 0.000015427 0.000908745 8 1 -0.000098011 0.000008349 0.000186158 9 1 0.000159260 -0.000034186 -0.000218875 10 6 0.002055164 -0.000015598 0.000909929 11 1 -0.000097989 -0.000007964 0.000186429 12 1 0.000159288 0.000033765 -0.000218875 13 1 0.000674174 0.000005254 0.000372211 14 1 0.000673655 -0.000005274 0.000371968 15 6 0.001045661 -0.000043980 0.000266366 16 1 0.000025296 0.000002814 -0.000017750 17 6 0.001044144 0.000044226 0.000264958 18 1 0.000025046 -0.000002815 -0.000017944 19 6 -0.001409954 0.000000546 0.000179455 20 1 -0.000158342 0.000000215 0.000189595 21 1 0.000057067 -0.000000089 -0.000024901 22 8 -0.003321187 0.000032104 -0.001438616 23 8 -0.003318934 -0.000031978 -0.001436000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553479 RMS 0.001414681 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 = 0.004267765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 5.15420 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897906 0.671834 -1.194606 2 6 0 1.437153 1.419216 0.293555 3 6 0 1.436245 -1.419277 0.294972 4 6 0 -0.898182 -0.672942 -1.193917 5 1 0 -0.410018 1.449176 -1.740830 6 1 0 -0.410657 -1.451044 -1.739382 7 6 0 0.786502 0.772110 1.479786 8 1 0 1.301525 1.135596 2.394375 9 1 0 -0.257351 1.148226 1.556345 10 6 0 0.786188 -0.770565 1.480653 11 1 0 1.301348 -1.133237 2.395491 12 1 0 -0.257792 -1.146160 1.557956 13 1 0 1.374825 -2.506643 0.281074 14 1 0 1.376497 2.506610 0.278597 15 6 0 2.066952 -0.731429 -0.670237 16 1 0 2.572059 -1.224704 -1.496897 17 6 0 2.067456 0.729997 -0.670940 18 1 0 2.572974 1.222127 -1.498031 19 6 0 -2.399960 0.000564 0.396680 20 1 0 -3.457108 0.000608 0.098090 21 1 0 -2.203021 0.001092 1.475391 22 8 0 -1.755279 -1.165632 -0.192615 23 8 0 -1.754842 1.165898 -0.193845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868048 0.000000 3 C 3.469849 2.838494 0.000000 4 C 1.344777 3.470372 2.867639 0.000000 5 H 1.068015 2.748028 3.972556 2.245174 0.000000 6 H 2.245174 3.973112 2.747845 1.068015 2.900220 7 C 3.162223 1.499745 2.574515 3.474913 3.501777 8 H 4.234779 2.124213 3.309534 4.580978 4.486383 9 H 2.864436 2.130591 3.324365 3.360247 3.314399 10 C 3.474722 2.574509 1.499747 3.162270 4.090979 11 H 4.580807 3.309319 2.124193 4.234814 5.167860 12 H 3.360275 3.324560 2.130607 2.864758 4.200111 13 H 4.176800 3.926373 1.089187 3.271791 4.787720 14 H 3.272559 1.089187 3.926376 4.177561 2.896186 15 C 3.321821 2.439429 1.342593 3.011591 3.469379 16 H 3.965966 3.388811 2.130428 3.526869 4.012719 17 C 3.011807 1.342592 2.439425 3.322161 2.792805 18 H 3.527307 2.130426 3.388809 3.966447 3.001457 19 C 2.288877 4.092266 4.091792 2.288874 3.259953 20 H 2.944677 5.099455 5.098994 2.944666 3.842491 21 H 3.046655 4.081504 4.081066 3.046660 3.956752 22 O 2.261716 4.136353 3.238503 1.407112 3.323239 23 O 1.407111 3.238913 4.135833 2.261713 2.069290 6 7 8 9 10 6 H 0.000000 7 C 4.091289 0.000000 8 H 5.168193 1.110785 0.000000 9 H 4.200182 1.112184 1.769900 0.000000 10 C 3.502015 1.542675 2.175755 2.185512 0.000000 11 H 4.486551 2.175759 2.268833 2.887695 1.110788 12 H 3.314929 2.185502 2.887469 2.294387 1.112179 13 H 2.895597 3.540234 4.211569 4.200998 2.190765 14 H 4.788443 2.190762 2.522264 2.479376 3.540237 15 C 2.792752 2.919380 3.669265 3.727353 2.503640 16 H 3.001103 4.004512 4.725173 4.791518 3.501625 17 C 3.469806 2.503645 3.185484 3.246604 2.919363 18 H 4.013247 3.501627 4.095716 4.164783 4.004495 19 C 3.259946 3.452816 4.356613 2.693089 3.452705 20 H 3.842455 4.529075 5.404231 3.698916 4.528990 21 H 3.956771 3.087351 3.796508 2.260112 3.087208 22 O 2.069289 3.607273 4.618681 3.264444 3.068380 23 O 3.323237 3.068312 4.005144 2.303467 3.607030 11 12 13 14 15 11 H 0.000000 12 H 1.769901 0.000000 13 H 2.522380 2.479270 0.000000 14 H 4.211338 4.201237 5.013254 0.000000 15 C 3.185324 3.246734 2.129652 3.444113 0.000000 16 H 4.095577 4.164895 2.497582 4.301680 1.087115 17 C 3.669000 3.727562 3.444112 2.129647 1.461427 18 H 4.724858 4.791772 4.301686 2.497571 2.181211 19 C 4.356653 2.693032 4.533040 4.533855 4.650530 20 H 5.404309 3.698906 5.446776 5.447602 5.625073 21 H 3.796563 2.259850 4.529472 4.530220 4.834562 22 O 4.005285 2.303767 3.438058 4.849271 3.876352 23 O 4.618547 3.264288 4.848497 3.438895 4.293357 16 17 18 19 20 16 H 0.000000 17 C 2.181212 0.000000 18 H 2.446832 1.087116 0.000000 19 C 5.459659 4.650773 5.460056 0.000000 20 H 6.355802 5.625320 6.356226 1.098507 0.000000 21 H 5.756602 4.834772 5.756935 1.096542 1.862711 22 O 4.520010 4.293659 5.112659 1.457016 2.083470 23 O 5.112239 3.876544 4.520404 1.457018 2.083468 21 22 23 21 H 0.000000 22 O 2.084218 0.000000 23 O 2.084224 2.331531 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7763969 0.9642294 0.9197301 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3012819767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.517709637797E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.003527160 -0.000006434 -0.001999965 2 6 0.003983261 0.000112820 0.001997362 3 6 0.003985907 -0.000113023 0.001999107 4 6 -0.003526923 0.000006069 -0.001999882 5 1 -0.000299253 -0.000001152 -0.000173704 6 1 -0.000299063 0.000001122 -0.000173568 7 6 0.001954629 0.000013964 0.000835431 8 1 -0.000058540 0.000007299 0.000156063 9 1 0.000156784 -0.000029904 -0.000173172 10 6 0.001955364 -0.000014125 0.000836429 11 1 -0.000058504 -0.000006983 0.000156285 12 1 0.000156820 0.000029538 -0.000173163 13 1 0.000576427 0.000012465 0.000312492 14 1 0.000575975 -0.000012472 0.000312289 15 6 0.001068442 -0.000036263 0.000302113 16 1 0.000036640 0.000002190 -0.000008054 17 6 0.001067106 0.000036441 0.000300921 18 1 0.000036415 -0.000002192 -0.000008222 19 6 -0.001332952 0.000000479 0.000140074 20 1 -0.000146611 0.000000190 0.000179000 21 1 0.000055238 -0.000000080 -0.000029594 22 8 -0.003180949 0.000018015 -0.001395199 23 8 -0.003179053 -0.000017965 -0.001393044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985907 RMS 0.001270548 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 = 0.004233890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 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 -0.910531 0.671801 -1.201630 2 6 0 1.451302 1.419557 0.300644 3 6 0 1.450404 -1.419620 0.302068 4 6 0 -0.910806 -0.672910 -1.200940 5 1 0 -0.422678 1.449080 -1.747982 6 1 0 -0.423310 -1.450949 -1.746528 7 6 0 0.793772 0.772098 1.482793 8 1 0 1.300143 1.136175 2.401740 9 1 0 -0.251356 1.147235 1.549474 10 6 0 0.793461 -0.770553 1.483664 11 1 0 1.299968 -1.133802 2.402866 12 1 0 -0.251796 -1.145184 1.551086 13 1 0 1.398809 -2.507553 0.294037 14 1 0 1.400463 2.507518 0.291550 15 6 0 2.071136 -0.731471 -0.669134 16 1 0 2.574064 -1.224649 -1.497207 17 6 0 2.071635 0.730040 -0.669841 18 1 0 2.574971 1.222072 -1.498348 19 6 0 -2.404903 0.000565 0.397146 20 1 0 -3.464056 0.000616 0.105820 21 1 0 -2.200521 0.001089 1.474516 22 8 0 -1.764157 -1.165612 -0.196522 23 8 0 -1.763715 1.165878 -0.197746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.897279 0.000000 3 C 3.494161 2.839178 0.000000 4 C 1.344711 3.494672 2.896882 0.000000 5 H 1.068019 2.776606 3.992566 2.245076 0.000000 6 H 2.245076 3.993106 2.776424 1.068019 2.900030 7 C 3.181326 1.499675 2.574666 3.492286 3.517949 8 H 4.252881 2.125501 3.311086 4.597868 4.504022 9 H 2.868645 2.129033 3.322763 3.363418 3.315671 10 C 3.492101 2.574660 1.499677 3.181377 4.104790 11 H 4.597705 3.310873 2.125483 4.252924 5.183467 12 H 3.363452 3.322958 2.129048 2.868969 4.200388 13 H 4.204564 3.927467 1.089186 3.306841 4.810676 14 H 3.307588 1.089186 3.927470 4.205308 2.933228 15 C 3.338122 2.439588 1.342419 3.029559 3.483939 16 H 3.978227 3.388907 2.130261 3.540694 4.023951 17 C 3.029769 1.342418 2.439584 3.338456 2.810872 18 H 3.541124 2.130259 3.388906 3.978699 3.016579 19 C 2.289059 4.110130 4.109667 2.289055 3.260212 20 H 2.946253 5.119775 5.119326 2.946242 3.845076 21 H 3.045601 4.089723 4.089291 3.045604 3.954983 22 O 2.261638 4.155653 3.262900 1.407061 3.323132 23 O 1.407060 3.263293 4.155138 2.261635 2.069254 6 7 8 9 10 6 H 0.000000 7 C 4.105087 0.000000 8 H 5.183785 1.110597 0.000000 9 H 4.200448 1.112415 1.770205 0.000000 10 C 3.518182 1.542651 2.176052 2.184922 0.000000 11 H 4.504191 2.176057 2.269977 2.887562 1.110600 12 H 3.316197 2.184913 2.887339 2.292420 1.112410 13 H 2.932650 3.540526 4.210570 4.201981 2.190623 14 H 4.811380 2.190621 2.518640 2.482186 3.540528 15 C 2.810816 2.919447 3.675976 3.720985 2.503701 16 H 3.016227 4.004602 4.732668 4.784464 3.501763 17 C 3.484353 2.503704 3.192922 3.239706 2.919433 18 H 4.024466 3.501764 4.104053 4.157276 4.004588 19 C 3.260206 3.464883 4.362954 2.698236 3.464776 20 H 3.845045 4.540962 5.409097 3.704094 4.540881 21 H 3.954999 3.091975 3.795103 2.262413 3.091834 22 O 2.069253 3.621853 4.630239 3.268995 3.085531 23 O 3.323130 3.085452 4.018138 2.310921 3.621609 11 12 13 14 15 11 H 0.000000 12 H 1.770206 0.000000 13 H 2.518754 2.482079 0.000000 14 H 4.210341 4.202217 5.015072 0.000000 15 C 3.192766 3.239837 2.129364 3.444382 0.000000 16 H 4.103918 4.157390 2.497123 4.301868 1.087136 17 C 3.675718 3.721197 3.444382 2.129359 1.461512 18 H 4.732361 4.784721 4.301872 2.497113 2.181233 19 C 4.363000 2.698182 4.557358 4.558154 4.659158 20 H 5.409181 3.704087 5.474833 5.475637 5.636919 21 H 3.795159 2.262153 4.543346 4.544082 4.835176 22 O 4.018294 2.311230 3.470707 4.872876 3.888613 23 O 4.630104 3.268841 4.872115 3.471517 4.304442 16 17 18 19 20 16 H 0.000000 17 C 2.181234 0.000000 18 H 2.446722 1.087137 0.000000 19 C 5.466245 4.659397 5.466637 0.000000 20 H 6.366307 5.637160 6.366722 1.098488 0.000000 21 H 5.755887 4.835385 5.756217 1.096584 1.862753 22 O 4.529396 4.304744 5.120919 1.457040 2.083544 23 O 5.120503 3.888796 4.529781 1.457042 2.083542 21 22 23 21 H 0.000000 22 O 2.084219 0.000000 23 O 2.084224 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): 1.7727618 0.9559570 0.9130691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7721347796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.525392741814E-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 -0.003103499 -0.000004480 -0.001680269 2 6 0.003468205 0.000073733 0.001692141 3 6 0.003470480 -0.000073898 0.001693596 4 6 -0.003103320 0.000004244 -0.001680235 5 1 -0.000265832 -0.000001026 -0.000148572 6 1 -0.000265687 0.000001006 -0.000148473 7 6 0.001844249 0.000012368 0.000760045 8 1 -0.000025393 0.000006301 0.000130173 9 1 0.000151432 -0.000025815 -0.000133381 10 6 0.001844953 -0.000012527 0.000760892 11 1 -0.000025346 -0.000006042 0.000130357 12 1 0.000151476 0.000025501 -0.000133364 13 1 0.000487888 0.000015855 0.000258857 14 1 0.000487496 -0.000015853 0.000258685 15 6 0.001089240 -0.000029389 0.000329753 16 1 0.000047325 0.000001756 0.000000318 17 6 0.001088076 0.000029509 0.000328750 18 1 0.000047130 -0.000001758 0.000000177 19 6 -0.001260806 0.000000407 0.000104408 20 1 -0.000134859 0.000000172 0.000166444 21 1 0.000050682 -0.000000074 -0.000033461 22 8 -0.003022728 0.000007925 -0.001329290 23 8 -0.003021162 -0.000007914 -0.001327550 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470480 RMS 0.001139774 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 = 0.004112288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.923023 0.671773 -1.208251 2 6 0 1.465129 1.419805 0.307373 3 6 0 1.464240 -1.419868 0.308802 4 6 0 -0.923297 -0.672883 -1.207561 5 1 0 -0.435289 1.448987 -1.754815 6 1 0 -0.435914 -1.450856 -1.753357 7 6 0 0.801455 0.772089 1.485859 8 1 0 1.300021 1.136722 2.408637 9 1 0 -0.244770 1.146269 1.543586 10 6 0 0.801147 -0.770545 1.486732 11 1 0 1.299849 -1.134336 2.409772 12 1 0 -0.245208 -1.144232 1.545199 13 1 0 1.421553 -2.508207 0.306052 14 1 0 1.423190 2.508170 0.303555 15 6 0 2.075912 -0.731505 -0.667777 16 1 0 2.576834 -1.224602 -1.497139 17 6 0 2.076406 0.730074 -0.668488 18 1 0 2.577731 1.222024 -1.498287 19 6 0 -2.410164 0.000567 0.397523 20 1 0 -3.471356 0.000624 0.113818 21 1 0 -2.197987 0.001086 1.473434 22 8 0 -1.773607 -1.165616 -0.200678 23 8 0 -1.773161 1.165882 -0.201898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925737 0.000000 3 C 3.517874 2.839674 0.000000 4 C 1.344656 3.518373 2.925351 0.000000 5 H 1.068025 2.804471 4.012114 2.244988 0.000000 6 H 2.244988 4.012639 2.804291 1.068025 2.899844 7 C 3.200330 1.499610 2.574766 3.509590 3.534076 8 H 4.270829 2.126666 3.312465 4.614618 4.521410 9 H 2.873635 2.127628 3.321214 3.367272 3.317738 10 C 3.509412 2.574761 1.499611 3.200385 4.118583 11 H 4.614464 3.312256 2.126648 4.270880 5.198851 12 H 3.367312 3.321408 2.127643 2.873963 4.201310 13 H 4.231125 3.928254 1.089179 3.340323 4.832641 14 H 3.341051 1.089179 3.928256 4.231852 2.968619 15 C 3.354834 2.439694 1.342272 3.047960 3.498904 16 H 3.991076 3.388958 2.130121 3.555161 4.035760 17 C 3.048166 1.342272 2.439691 3.355162 2.829409 18 H 3.555584 2.130119 3.388957 3.991541 3.032427 19 C 2.289239 4.127985 4.127531 2.289236 3.260462 20 H 2.948272 5.140080 5.139643 2.948263 3.848018 21 H 3.044140 4.097668 4.097242 3.044142 3.952862 22 O 2.261569 4.175156 3.287532 1.406991 3.323038 23 O 1.406991 3.287910 4.174648 2.261567 2.069203 6 7 8 9 10 6 H 0.000000 7 C 4.118869 0.000000 8 H 5.199156 1.110426 0.000000 9 H 4.201360 1.112623 1.770532 0.000000 10 C 3.534306 1.542634 2.176338 2.184341 0.000000 11 H 4.521582 2.176343 2.271058 2.887436 1.110428 12 H 3.318261 2.184333 2.887214 2.290501 1.112618 13 H 2.968053 3.540735 4.209649 4.202775 2.190521 14 H 4.833326 2.190519 2.515435 2.484862 3.540737 15 C 2.829350 2.919449 3.681929 3.715067 2.503690 16 H 3.032077 4.004624 4.739323 4.777916 3.501817 17 C 3.499307 2.503692 3.199505 3.233318 2.919437 18 H 4.036262 3.501817 4.111432 4.150330 4.004613 19 C 3.260456 3.477674 4.370457 2.704630 3.477572 20 H 3.847992 4.553522 5.415066 3.710471 4.553446 21 H 3.952875 3.096975 3.794777 2.265264 3.096836 22 O 2.069201 3.637313 4.642895 3.274845 3.103674 23 O 3.323037 3.103585 4.032392 2.320146 3.637070 11 12 13 14 15 11 H 0.000000 12 H 1.770532 0.000000 13 H 2.515547 2.484755 0.000000 14 H 4.209420 4.203007 5.016378 0.000000 15 C 3.199353 3.233451 2.129132 3.444565 0.000000 16 H 4.111301 4.150446 2.496761 4.301974 1.087156 17 C 3.681678 3.715282 3.444564 2.129128 1.461579 18 H 4.739024 4.778175 4.301978 2.496752 2.181248 19 C 4.370509 2.704581 4.580870 4.581648 4.668583 20 H 5.415158 3.710469 5.501976 5.502759 5.649698 21 H 3.794835 2.265006 4.556359 4.557083 4.836082 22 O 4.032562 2.320463 3.502623 4.895964 3.901978 23 O 4.642759 3.274693 4.895216 3.503409 4.316536 16 17 18 19 20 16 H 0.000000 17 C 2.181249 0.000000 18 H 2.446626 1.087156 0.000000 19 C 5.473658 4.668819 5.474043 0.000000 20 H 6.377849 5.649934 6.378256 1.098461 0.000000 21 H 5.755478 4.836289 5.755806 1.096633 1.862799 22 O 4.539893 4.316837 5.130181 1.457063 2.083597 23 O 5.129768 3.902153 4.540269 1.457065 2.083595 21 22 23 21 H 0.000000 22 O 2.084213 0.000000 23 O 2.084218 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): 1.7694394 0.9475750 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 373.2372464414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.532220820254E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.002726463 -0.000003035 -0.001403479 2 6 0.003004650 0.000047001 0.001420184 3 6 0.003006607 -0.000047143 0.001421401 4 6 -0.002726345 0.000002903 -0.001403484 5 1 -0.000234716 -0.000000869 -0.000125493 6 1 -0.000234605 0.000000858 -0.000125422 7 6 0.001724494 0.000010628 0.000683263 8 1 0.000001422 0.000005370 0.000108021 9 1 0.000143769 -0.000021928 -0.000099590 10 6 0.001725173 -0.000010790 0.000683996 11 1 0.000001480 -0.000005159 0.000108171 12 1 0.000143819 0.000021658 -0.000099563 13 1 0.000408908 0.000016388 0.000211491 14 1 0.000408573 -0.000016380 0.000211345 15 6 0.001105433 -0.000023131 0.000348433 16 1 0.000057102 0.000001430 0.000007360 17 6 0.001104441 0.000023203 0.000347604 18 1 0.000056937 -0.000001435 0.000007244 19 6 -0.001193487 0.000000351 0.000071854 20 1 -0.000123381 0.000000146 0.000152184 21 1 0.000043798 -0.000000063 -0.000036399 22 8 -0.002849448 0.000001284 -0.001245270 23 8 -0.002848160 -0.000001290 -0.001243851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006607 RMS 0.001021109 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 = 0.003915553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.935377 0.671751 -1.214459 2 6 0 1.478593 1.419981 0.313702 3 6 0 1.477713 -1.420044 0.315137 4 6 0 -0.935651 -0.672861 -1.213769 5 1 0 -0.447793 1.448898 -1.761267 6 1 0 -0.448412 -1.450767 -1.759805 7 6 0 0.809508 0.772083 1.488946 8 1 0 1.301146 1.137227 2.415050 9 1 0 -0.237654 1.145335 1.538689 10 6 0 0.809203 -0.770539 1.489823 11 1 0 1.300978 -1.134830 2.416193 12 1 0 -0.238089 -1.143312 1.540305 13 1 0 1.442941 -2.508656 0.317044 14 1 0 1.444562 2.508618 0.314539 15 6 0 2.081340 -0.731530 -0.666160 16 1 0 2.580469 -1.224559 -1.496666 17 6 0 2.081829 0.730100 -0.666874 18 1 0 2.581358 1.221981 -1.497820 19 6 0 -2.415774 0.000569 0.397795 20 1 0 -3.479003 0.000633 0.121955 21 1 0 -2.195571 0.001083 1.472145 22 8 0 -1.783597 -1.165639 -0.205033 23 8 0 -1.783146 1.165905 -0.206247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.953366 0.000000 3 C 3.540942 2.840025 0.000000 4 C 1.344612 3.541430 2.952992 0.000000 5 H 1.068034 2.831483 4.031111 2.244910 0.000000 6 H 2.244910 4.031622 2.831305 1.068033 2.899666 7 C 3.219175 1.499549 2.574829 3.526771 3.550038 8 H 4.288593 2.127698 3.313675 4.631199 4.538452 9 H 2.879396 2.126388 3.319749 3.371804 3.320546 10 C 3.526599 2.574825 1.499550 3.219234 4.132255 11 H 4.631053 3.313468 2.127680 4.288654 5.213926 12 H 3.371852 3.319943 2.126404 2.879729 4.202845 13 H 4.256394 3.928800 1.089169 3.372126 4.853503 14 H 3.372835 1.089169 3.928801 4.257105 3.002163 15 C 3.372004 2.439761 1.342147 3.066847 3.514262 16 H 4.004597 3.388975 2.130003 3.570364 4.048179 17 C 3.067049 1.342147 2.439758 3.372326 2.848395 18 H 3.570780 2.130002 3.388973 4.005055 3.049041 19 C 2.289415 4.145829 4.145385 2.289413 3.260699 20 H 2.950667 5.160336 5.159910 2.950660 3.851264 21 H 3.042322 4.105453 4.105032 3.042324 3.950425 22 O 2.261508 4.194806 3.312316 1.406908 3.322957 23 O 1.406909 3.312679 4.194303 2.261506 2.069140 6 7 8 9 10 6 H 0.000000 7 C 4.132531 0.000000 8 H 5.214219 1.110273 0.000000 9 H 4.202884 1.112807 1.770869 0.000000 10 C 3.550266 1.542622 2.176609 2.183774 0.000000 11 H 4.538628 2.176613 2.272057 2.887309 1.110276 12 H 3.321068 2.183766 2.887089 2.288648 1.112801 13 H 3.001608 3.540881 4.208824 4.203388 2.190453 14 H 4.854172 2.190452 2.512653 2.487354 3.540882 15 C 2.848334 2.919399 3.687114 3.709678 2.503621 16 H 3.048694 4.004592 4.745125 4.771959 3.501804 17 C 3.514656 2.503622 3.205225 3.227527 2.919390 18 H 4.048670 3.501805 4.117848 4.144043 4.004583 19 C 3.260694 3.491173 4.379133 2.712257 3.491076 20 H 3.851242 4.566741 5.422173 3.718040 4.566670 21 H 3.950435 3.102454 3.795646 2.268740 3.102319 22 O 2.069138 3.653563 4.656572 3.281937 3.122699 23 O 3.322956 3.122600 4.047824 2.331046 3.653320 11 12 13 14 15 11 H 0.000000 12 H 1.770870 0.000000 13 H 2.512763 2.487246 0.000000 14 H 4.208596 4.203618 5.017275 0.000000 15 C 3.205076 3.227662 2.128948 3.444679 0.000000 16 H 4.117719 4.144160 2.496481 4.302017 1.087174 17 C 3.686867 3.709896 3.444679 2.128945 1.461630 18 H 4.744832 4.772221 4.302020 2.496474 2.181257 19 C 4.379191 2.712214 4.603522 4.604284 4.678889 20 H 5.422271 3.718044 5.528121 5.528885 5.663444 21 H 3.795706 2.268485 4.568569 4.569283 4.837462 22 O 4.048009 2.331372 3.533668 4.918447 3.916481 23 O 4.656437 3.281788 4.917711 3.534430 4.329669 16 17 18 19 20 16 H 0.000000 17 C 2.181258 0.000000 18 H 2.446540 1.087174 0.000000 19 C 5.482004 4.679121 5.482384 0.000000 20 H 6.390479 5.663676 6.390879 1.098427 0.000000 21 H 5.755571 4.837667 5.755896 1.096685 1.862850 22 O 4.551577 4.329970 5.140511 1.457083 2.083630 23 O 5.140101 3.916649 4.551945 1.457084 2.083628 21 22 23 21 H 0.000000 22 O 2.084200 0.000000 23 O 2.084204 2.331545 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664403 0.9391020 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 372.6973859432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.538282716590E-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 -0.002391567 -0.000001965 -0.001164298 2 6 0.002591747 0.000029397 0.001180757 3 6 0.002593419 -0.000029523 0.001181773 4 6 -0.002391496 0.000001923 -0.001164337 5 1 -0.000206137 -0.000000702 -0.000104647 6 1 -0.000206060 0.000000700 -0.000104604 7 6 0.001597216 0.000008819 0.000605783 8 1 0.000022063 0.000004506 0.000089133 9 1 0.000134386 -0.000018294 -0.000071753 10 6 0.001597880 -0.000008983 0.000606424 11 1 0.000022132 -0.000004333 0.000089258 12 1 0.000134440 0.000018063 -0.000071716 13 1 0.000339622 0.000014996 0.000170417 14 1 0.000339337 -0.000014987 0.000170294 15 6 0.001114564 -0.000017471 0.000358002 16 1 0.000065707 0.000001158 0.000013093 17 6 0.001113729 0.000017497 0.000357322 18 1 0.000065573 -0.000001163 0.000013000 19 6 -0.001130914 0.000000295 0.000041960 20 1 -0.000112484 0.000000131 0.000136559 21 1 0.000035057 -0.000000060 -0.000038299 22 8 -0.002664624 -0.000002578 -0.001147630 23 8 -0.002663589 0.000002574 -0.001146490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664624 RMS 0.000913457 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 = 0.003669845 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.18504 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947586 0.671733 -1.220240 2 6 0 1.491666 1.420102 0.319601 3 6 0 1.490794 -1.420166 0.321041 4 6 0 -0.947860 -0.672843 -1.219551 5 1 0 -0.460139 1.448815 -1.767282 6 1 0 -0.460754 -1.450684 -1.765818 7 6 0 0.817873 0.772079 1.492013 8 1 0 1.303463 1.137684 2.420963 9 1 0 -0.230082 1.144443 1.534751 10 6 0 0.817572 -0.770537 1.492893 11 1 0 1.303300 -1.135276 2.422114 12 1 0 -0.230513 -1.142434 1.536369 13 1 0 1.462905 -2.508949 0.326968 14 1 0 1.464509 2.508909 0.324454 15 6 0 2.087469 -0.731550 -0.664283 16 1 0 2.585060 -1.224520 -1.495768 17 6 0 2.087954 0.730120 -0.665000 18 1 0 2.585941 1.221941 -1.496928 19 6 0 -2.421769 0.000570 0.397943 20 1 0 -3.486994 0.000641 0.130077 21 1 0 -2.193448 0.001080 1.470653 22 8 0 -1.794082 -1.165677 -0.209525 23 8 0 -1.793628 1.165943 -0.210736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.980121 0.000000 3 C 3.563325 2.840268 0.000000 4 C 1.344576 3.563804 2.979757 0.000000 5 H 1.068043 2.857525 4.049480 2.244842 0.000000 6 H 2.244842 4.049979 2.857351 1.068043 2.899500 7 C 3.237782 1.499493 2.574866 3.543754 3.565711 8 H 4.306123 2.128592 3.314719 4.647559 4.555052 9 H 2.885870 2.125322 3.318392 3.376968 3.324002 10 C 3.543588 2.574862 1.499495 3.237846 4.145698 11 H 4.647420 3.314513 2.128574 4.306192 5.228603 12 H 3.377024 3.318586 2.125337 2.886209 4.204927 13 H 4.280310 3.929163 1.089157 3.402175 4.873180 14 H 3.402867 1.089157 3.929164 4.281008 3.033716 15 C 3.389668 2.439798 1.342042 3.086258 3.530001 16 H 4.018865 3.388967 2.129904 3.586386 4.061241 17 C 3.086455 1.342041 2.439796 3.389985 2.867809 18 H 3.586795 2.129903 3.388966 4.019316 3.066459 19 C 2.289584 4.163675 4.163239 2.289582 3.260921 20 H 2.953357 5.180526 5.180110 2.953351 3.854742 21 H 3.040207 4.113224 4.112808 3.040208 3.947724 22 O 2.261454 4.214542 3.337166 1.406816 3.322887 23 O 1.406816 3.337516 4.214045 2.261453 2.069069 6 7 8 9 10 6 H 0.000000 7 C 4.145965 0.000000 8 H 5.228886 1.110141 0.000000 9 H 4.204955 1.112965 1.771208 0.000000 10 C 3.565938 1.542617 2.176858 2.183227 0.000000 11 H 4.555233 2.176863 2.272960 2.887177 1.110143 12 H 3.324526 2.183218 2.886958 2.286877 1.112960 13 H 3.033173 3.540981 4.208108 4.203834 2.190414 14 H 4.873834 2.190413 2.510288 2.489623 3.540981 15 C 2.867747 2.919313 3.691537 3.704881 2.503511 16 H 3.066115 4.004522 4.750082 4.766661 3.501744 17 C 3.530385 2.503512 3.210094 3.222399 2.919306 18 H 4.061722 3.501744 4.123315 4.138487 4.004514 19 C 3.260917 3.505353 4.388963 2.721079 3.505261 20 H 3.854723 4.580597 5.430424 3.726777 4.580531 21 H 3.947733 3.108529 3.797808 2.272927 3.108396 22 O 2.069067 3.670482 4.671159 3.290174 3.142467 23 O 3.322886 3.142359 4.064309 2.343472 3.670241 11 12 13 14 15 11 H 0.000000 12 H 1.771208 0.000000 13 H 2.510397 2.489515 0.000000 14 H 4.207880 4.204063 5.017859 0.000000 15 C 3.209948 3.222536 2.128804 3.444743 0.000000 16 H 4.123188 4.138605 2.496269 4.302015 1.087191 17 C 3.691295 3.705101 3.444743 2.128801 1.461670 18 H 4.749793 4.766926 4.302017 2.496263 2.181262 19 C 4.389027 2.721043 4.625302 4.626049 4.690155 20 H 5.430530 3.726787 5.553225 5.553970 5.678182 21 H 3.797872 2.272676 4.580086 4.580790 4.839520 22 O 4.064508 2.343808 3.563730 4.940256 3.932138 23 O 4.671024 3.290031 4.939531 3.564469 4.343857 16 17 18 19 20 16 H 0.000000 17 C 2.181262 0.000000 18 H 2.446461 1.087191 0.000000 19 C 5.491387 4.690383 5.491762 0.000000 20 H 6.404236 5.678409 6.404629 1.098388 0.000000 21 H 5.756379 4.839723 5.756701 1.096740 1.862902 22 O 4.564512 4.344158 5.151964 1.457100 2.083645 23 O 5.151556 3.932299 4.564872 1.457102 2.083644 21 22 23 21 H 0.000000 22 O 2.084182 0.000000 23 O 2.084186 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): 1.7637770 0.9305600 0.8920025 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1536293430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.543659922257E-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 -0.002094510 -0.000001157 -0.000957940 2 6 0.002228212 0.000018316 0.000972629 3 6 0.002229635 -0.000018436 0.000973478 4 6 -0.002094486 0.000001187 -0.000958011 5 1 -0.000180185 -0.000000541 -0.000086077 6 1 -0.000180130 0.000000545 -0.000086051 7 6 0.001464703 0.000007057 0.000528431 8 1 0.000036852 0.000003710 0.000073058 9 1 0.000123866 -0.000014970 -0.000049695 10 6 0.001465357 -0.000007222 0.000529002 11 1 0.000036934 -0.000003568 0.000073161 12 1 0.000123925 0.000014771 -0.000049646 13 1 0.000279910 0.000012522 0.000135459 14 1 0.000279673 -0.000012513 0.000135355 15 6 0.001114624 -0.000012464 0.000358949 16 1 0.000072885 0.000000921 0.000017559 17 6 0.001113934 0.000012452 0.000358403 18 1 0.000072775 -0.000000928 0.000017485 19 6 -0.001072927 0.000000251 0.000014477 20 1 -0.000102461 0.000000110 0.000119969 21 1 0.000024979 -0.000000052 -0.000039073 22 8 -0.002472199 -0.000004353 -0.001040926 23 8 -0.002471366 0.000004360 -0.001039996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472199 RMS 0.000815871 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 = 0.003411918 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 6.44275 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959640 0.671718 -1.225580 2 6 0 1.504337 1.420185 0.325049 3 6 0 1.503473 -1.420249 0.326494 4 6 0 -0.959914 -0.672829 -1.224891 5 1 0 -0.472284 1.448739 -1.772810 6 1 0 -0.472895 -1.450608 -1.771343 7 6 0 0.826482 0.772078 1.495007 8 1 0 1.306865 1.138087 2.426369 9 1 0 -0.222141 1.143602 1.531689 10 6 0 0.826184 -0.770537 1.495890 11 1 0 1.306709 -1.135669 2.427527 12 1 0 -0.222568 -1.141605 1.533312 13 1 0 1.481427 -2.509130 0.335809 14 1 0 1.483016 2.509088 0.333287 15 6 0 2.094334 -0.731565 -0.662158 16 1 0 2.590684 -1.224484 -1.494436 17 6 0 2.094816 0.730134 -0.662878 18 1 0 2.591559 1.221905 -1.495601 19 6 0 -2.428189 0.000572 0.397947 20 1 0 -3.495330 0.000648 0.138008 21 1 0 -2.191815 0.001077 1.468968 22 8 0 -1.805010 -1.165724 -0.214090 23 8 0 -1.804553 1.165990 -0.215297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005967 0.000000 3 C 3.584995 2.840434 0.000000 4 C 1.344548 3.585464 3.005613 0.000000 5 H 1.068053 2.882509 4.067159 2.244783 0.000000 6 H 2.244782 4.067648 2.882339 1.068053 2.899348 7 C 3.256055 1.499444 2.574887 3.560451 3.580962 8 H 4.323341 2.129347 3.315602 4.663626 4.571103 9 H 2.892941 2.124430 3.317163 3.382671 3.327971 10 C 3.560291 2.574883 1.499445 3.256124 4.158799 11 H 4.663494 3.315397 2.129330 4.323420 5.242787 12 H 3.382736 3.317359 2.124446 2.893288 4.207456 13 H 4.302853 3.929396 1.089144 3.430442 4.891624 14 H 3.431117 1.089144 3.929397 4.303536 3.063198 15 C 3.407845 2.439816 1.341952 3.106212 3.546097 16 H 4.033940 3.388945 2.129821 3.603294 4.074971 17 C 3.106404 1.341951 2.439814 3.408157 2.887619 18 H 3.603696 2.129820 3.388943 4.034384 3.084709 19 C 2.289741 4.181551 4.181125 2.289739 3.261126 20 H 2.956253 5.200648 5.200241 2.956248 3.858368 21 H 3.037861 4.121159 4.120749 3.037862 3.944824 22 O 2.261406 4.234309 3.362005 1.406717 3.322828 23 O 1.406718 3.362341 4.233817 2.261405 2.068994 6 7 8 9 10 6 H 0.000000 7 C 4.159058 0.000000 8 H 5.243060 1.110030 0.000000 9 H 4.207472 1.113097 1.771537 0.000000 10 C 3.581190 1.542615 2.177083 2.182703 0.000000 11 H 4.571290 2.177088 2.273756 2.887037 1.110033 12 H 3.328497 2.182695 2.886818 2.285208 1.113092 13 H 3.062668 3.541048 4.207506 4.204131 2.190397 14 H 4.892265 2.190396 2.508319 2.491643 3.541047 15 C 2.887557 2.919204 3.695227 3.700712 2.503377 16 H 3.084369 4.004428 4.754224 4.762063 3.501654 17 C 3.546473 2.503377 3.214146 3.217975 2.919198 18 H 4.075443 3.501653 4.127870 4.133705 4.004421 19 C 3.261122 3.520176 4.399893 2.731031 3.520089 20 H 3.858352 4.595063 5.439801 3.736636 4.595003 21 H 3.944831 3.115323 3.801338 2.277918 3.115194 22 O 2.068992 3.687932 4.686506 3.299424 3.162814 23 O 3.322827 3.162696 4.081678 2.357219 3.687692 11 12 13 14 15 11 H 0.000000 12 H 1.771537 0.000000 13 H 2.508427 2.491533 0.000000 14 H 4.207277 4.204360 5.018219 0.000000 15 C 3.214002 3.218114 2.128692 3.444772 0.000000 16 H 4.127745 4.133826 2.496110 4.301983 1.087207 17 C 3.694988 3.700936 3.444772 2.128690 1.461700 18 H 4.753938 4.762332 4.301985 2.496105 2.181262 19 C 4.399965 2.731004 4.646241 4.646973 4.702453 20 H 5.439916 3.736654 5.577295 5.578022 5.693922 21 H 3.801407 2.277673 4.591067 4.591762 4.842472 22 O 4.081892 2.357566 3.592742 4.961349 3.948942 23 O 4.686374 3.299288 4.960634 3.593462 4.359096 16 17 18 19 20 16 H 0.000000 17 C 2.181263 0.000000 18 H 2.446389 1.087207 0.000000 19 C 5.501905 4.702678 5.502276 0.000000 20 H 6.419142 5.694145 6.419529 1.098344 0.000000 21 H 5.758130 4.842674 5.758450 1.096794 1.862956 22 O 4.578741 4.359396 5.164577 1.457116 2.083645 23 O 5.164172 3.949098 4.579094 1.457117 2.083644 21 22 23 21 H 0.000000 22 O 2.084160 0.000000 23 O 2.084164 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): 1.7614640 0.9219734 0.8846661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6073290867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.548426649959E-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 -0.001831300 -0.000000542 -0.000780159 2 6 0.001912058 0.000011697 0.000794077 3 6 0.001913259 -0.000011814 0.000794783 4 6 -0.001831294 0.000000632 -0.000780239 5 1 -0.000156814 -0.000000393 -0.000069702 6 1 -0.000156778 0.000000404 -0.000069690 7 6 0.001329515 0.000005463 0.000452108 8 1 0.000046289 0.000002985 0.000059384 9 1 0.000112741 -0.000012013 -0.000033071 10 6 0.001330168 -0.000005630 0.000452628 11 1 0.000046382 -0.000002866 0.000059470 12 1 0.000112801 0.000011841 -0.000033009 13 1 0.000229419 0.000009663 0.000106286 14 1 0.000229224 -0.000009656 0.000106199 15 6 0.001104330 -0.000008242 0.000352238 16 1 0.000078441 0.000000714 0.000020834 17 6 0.001103771 0.000008196 0.000351808 18 1 0.000078356 -0.000000722 0.000020778 19 6 -0.001019279 0.000000211 -0.000010711 20 1 -0.000093543 0.000000093 0.000102865 21 1 0.000014107 -0.000000045 -0.000038681 22 8 -0.002276262 -0.000004705 -0.000929482 23 8 -0.002275592 0.000004729 -0.000928714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276262 RMS 0.000727527 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 = 0.003176808 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.971526 0.671708 -1.230457 2 6 0 1.516613 1.420241 0.330036 3 6 0 1.515757 -1.420307 0.331485 4 6 0 -0.971800 -0.672817 -1.229769 5 1 0 -0.484186 1.448672 -1.777802 6 1 0 -0.484795 -1.450539 -1.776335 7 6 0 0.835254 0.772079 1.497870 8 1 0 1.311201 1.138435 2.431264 9 1 0 -0.213929 1.142817 1.529372 10 6 0 0.834961 -0.770539 1.498757 11 1 0 1.311052 -1.136007 2.432428 12 1 0 -0.214350 -1.140834 1.531001 13 1 0 1.498549 -2.509235 0.343587 14 1 0 1.500125 2.509192 0.341058 15 6 0 2.101957 -0.731576 -0.659801 16 1 0 2.597397 -1.224452 -1.492668 17 6 0 2.102435 0.730145 -0.660523 18 1 0 2.598265 1.221872 -1.493837 19 6 0 -2.435075 0.000573 0.397785 20 1 0 -3.504016 0.000655 0.145558 21 1 0 -2.190884 0.001074 1.467103 22 8 0 -1.816323 -1.165775 -0.218659 23 8 0 -1.815863 1.166041 -0.219862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.030887 0.000000 3 C 3.605935 2.840549 0.000000 4 C 1.344525 3.606395 3.030544 0.000000 5 H 1.068064 2.906370 4.084103 2.244732 0.000000 6 H 2.244732 4.084582 2.906205 1.068064 2.899211 7 C 3.273881 1.499400 2.574897 3.576756 3.595654 8 H 4.340147 2.129970 3.316335 4.679304 4.586491 9 H 2.900440 2.123710 3.316075 3.388769 3.332264 10 C 3.576601 2.574893 1.499402 3.273956 4.171436 11 H 4.679180 3.316130 2.129952 4.340236 5.256375 12 H 3.388845 3.316272 2.123726 2.900796 4.210288 13 H 4.324035 3.929541 1.089131 3.456950 4.908824 14 H 3.457610 1.089131 3.929541 4.324707 3.090592 15 C 3.426537 2.439820 1.341875 3.126708 3.562519 16 H 4.049862 3.388915 2.129750 3.621130 4.089381 17 C 3.126896 1.341875 2.439818 3.426845 2.907783 18 H 3.621527 2.129749 3.388913 4.050302 3.103800 19 C 2.289884 4.199510 4.199091 2.289882 3.261309 20 H 2.959262 5.220726 5.220328 2.959258 3.862052 21 H 3.035360 4.129466 4.129060 3.035360 3.941797 22 O 2.261363 4.254058 3.386769 1.406617 3.322778 23 O 1.406617 3.387093 4.253571 2.261361 2.068918 6 7 8 9 10 6 H 0.000000 7 C 4.171687 0.000000 8 H 5.256641 1.109940 0.000000 9 H 4.210292 1.113204 1.771849 0.000000 10 C 3.595884 1.542618 2.177281 2.182210 0.000000 11 H 4.586686 2.177286 2.274442 2.886887 1.109943 12 H 3.332796 2.182201 2.886667 2.283652 1.113199 13 H 3.090075 3.541094 4.207016 4.204301 2.190395 14 H 4.909453 2.190394 2.506716 2.493400 3.541093 15 C 2.907721 2.919085 3.698232 3.697182 2.503232 16 H 3.103463 4.004322 4.757602 4.758176 3.501548 17 C 3.562889 2.503231 3.217437 3.214262 2.919080 18 H 4.089846 3.501547 4.131575 4.129706 4.004317 19 C 3.261306 3.535599 4.411842 2.742025 3.535518 20 H 3.862038 4.610110 5.450258 3.747553 4.610056 21 H 3.941803 3.122964 3.806283 2.283814 3.122840 22 O 2.068916 3.705754 4.702433 3.309513 3.183557 23 O 3.322776 3.183430 4.099726 2.372035 3.705517 11 12 13 14 15 11 H 0.000000 12 H 1.771849 0.000000 13 H 2.506824 2.493290 0.000000 14 H 4.206786 4.204530 5.018427 0.000000 15 C 3.217294 3.214403 2.128605 3.444778 0.000000 16 H 4.131451 4.129829 2.495990 4.301936 1.087223 17 C 3.697994 3.697409 3.444778 2.128603 1.461721 18 H 4.757318 4.758448 4.301937 2.495986 2.181261 19 C 4.411922 2.742008 4.666420 4.667139 4.715845 20 H 5.450382 3.747580 5.600395 5.601107 5.710666 21 H 3.806358 2.283577 4.601723 4.602409 4.846543 22 O 4.099955 2.372393 3.620688 4.981716 3.966870 23 O 4.702304 3.309386 4.981009 3.621389 4.375364 16 17 18 19 20 16 H 0.000000 17 C 2.181261 0.000000 18 H 2.446324 1.087223 0.000000 19 C 5.513644 4.716067 5.514011 0.000000 20 H 6.435209 5.710886 6.435590 1.098296 0.000000 21 H 5.761058 4.846744 5.761376 1.096846 1.863008 22 O 4.594286 4.375663 5.178371 1.457129 2.083632 23 O 5.177968 3.967020 4.594633 1.457130 2.083631 21 22 23 21 H 0.000000 22 O 2.084137 0.000000 23 O 2.084140 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): 1.7595183 0.9133681 0.8772039 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0600612971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.552650039584E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.001598204 -0.000000073 -0.000627161 2 6 0.001640489 0.000007936 0.000642863 3 6 0.001641490 -0.000008054 0.000643443 4 6 -0.001598215 0.000000212 -0.000627253 5 1 -0.000135910 -0.000000266 -0.000055384 6 1 -0.000135886 0.000000281 -0.000055381 7 6 0.001194290 0.000004127 0.000377790 8 1 0.000051021 0.000002324 0.000047762 9 1 0.000101454 -0.000009468 -0.000021378 10 6 0.001194940 -0.000004294 0.000378275 11 1 0.000051128 -0.000002222 0.000047834 12 1 0.000101517 0.000009315 -0.000021302 13 1 0.000187539 0.000006927 0.000082413 14 1 0.000187380 -0.000006923 0.000082341 15 6 0.001083283 -0.000004873 0.000339144 16 1 0.000082281 0.000000544 0.000023044 17 6 0.001082840 0.000004801 0.000338814 18 1 0.000082219 -0.000000553 0.000023002 19 6 -0.000969592 0.000000175 -0.000033587 20 1 -0.000085877 0.000000077 0.000085716 21 1 0.000002976 -0.000000040 -0.000037149 22 8 -0.002080851 -0.000004214 -0.000817244 23 8 -0.002080312 0.000004260 -0.000816603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080851 RMS 0.000647708 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 = 0.002980875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 -0.983228 0.671699 -1.234848 2 6 0 1.528521 1.420282 0.334561 3 6 0 1.527672 -1.420348 0.336014 4 6 0 -0.983502 -0.672808 -1.234160 5 1 0 -0.495805 1.448612 -1.782213 6 1 0 -0.496412 -1.450478 -1.780746 7 6 0 0.844104 0.772081 1.500536 8 1 0 1.316275 1.138727 2.435649 9 1 0 -0.205546 1.142095 1.527622 10 6 0 0.843817 -0.770542 1.501427 11 1 0 1.316137 -1.136289 2.436819 12 1 0 -0.205961 -1.140125 1.529259 13 1 0 1.514370 -2.509292 0.350353 14 1 0 1.515933 2.509247 0.347817 15 6 0 2.110344 -0.731584 -0.657238 16 1 0 2.605231 -1.224423 -1.490475 17 6 0 2.110819 0.730152 -0.657962 18 1 0 2.606094 1.221843 -1.491648 19 6 0 -2.442475 0.000574 0.397431 20 1 0 -3.513068 0.000662 0.152527 21 1 0 -2.190875 0.001071 1.465079 22 8 0 -1.827960 -1.165827 -0.223163 23 8 0 -1.827496 1.166093 -0.224362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054882 0.000000 3 C 3.626140 2.840630 0.000000 4 C 1.344508 3.626593 3.054548 0.000000 5 H 1.068075 2.929067 4.100278 2.244690 0.000000 6 H 2.244690 4.100749 2.928908 1.068075 2.899091 7 C 3.291131 1.499363 2.574902 3.592550 3.609639 8 H 4.356418 2.130468 3.316929 4.694479 4.601090 9 H 2.908144 2.123151 3.315130 3.395074 3.336647 10 C 3.592402 2.574898 1.499364 3.291213 4.183482 11 H 4.694363 3.316723 2.130450 4.356518 5.269259 12 H 3.395163 3.315329 2.123167 2.908512 4.213243 13 H 4.343911 3.929630 1.089119 3.481770 4.924800 14 H 3.482415 1.089119 3.929631 4.344572 3.115937 15 C 3.445726 2.439817 1.341809 3.147726 3.579223 16 H 4.066653 3.388883 2.129691 3.639915 4.104468 17 C 3.147910 1.341809 2.439815 3.446030 2.928244 18 H 3.640308 2.129690 3.388881 4.067088 3.123721 19 C 2.290010 4.217622 4.217211 2.290008 3.261471 20 H 2.962294 5.240809 5.240419 2.962291 3.865702 21 H 3.032781 4.138374 4.137973 3.032781 3.938724 22 O 2.261323 4.273754 3.411411 1.406518 3.322735 23 O 1.406518 3.411724 4.273272 2.261321 2.068845 6 7 8 9 10 6 H 0.000000 7 C 4.183726 0.000000 8 H 5.269517 1.109870 0.000000 9 H 4.213233 1.113288 1.772135 0.000000 10 C 3.609873 1.542623 2.177452 2.181748 0.000000 11 H 4.601294 2.177457 2.275016 2.886727 1.109873 12 H 3.337186 2.181740 2.886505 2.282220 1.113283 13 H 3.115432 3.541127 4.206631 4.204366 2.190403 14 H 4.925418 2.190402 2.505441 2.494902 3.541126 15 C 2.928183 2.918965 3.700616 3.694270 2.503086 16 H 3.123387 4.004216 4.760288 4.754975 3.501438 17 C 3.579587 2.503086 3.220041 3.211233 2.918961 18 H 4.104927 3.501437 4.134514 4.126460 4.004212 19 C 3.261468 3.551573 4.424695 2.753952 3.551498 20 H 3.865691 4.625707 5.461720 3.759448 4.625659 21 H 3.938729 3.131583 3.812659 2.290716 3.131463 22 O 2.068843 3.723782 4.718735 3.320237 3.204504 23 O 3.322734 3.204368 4.118217 2.387624 3.723549 11 12 13 14 15 11 H 0.000000 12 H 1.772135 0.000000 13 H 2.505549 2.494790 0.000000 14 H 4.206398 4.204597 5.018540 0.000000 15 C 3.219898 3.211376 2.128537 3.444771 0.000000 16 H 4.134389 4.126584 2.495899 4.301882 1.087239 17 C 3.700378 3.694501 3.444771 2.128535 1.461736 18 H 4.760003 4.755252 4.301882 2.495896 2.181257 19 C 4.424786 2.753947 4.685965 4.686672 4.730386 20 H 5.461856 3.759487 5.622645 5.623343 5.728408 21 H 3.812743 2.290488 4.612308 4.612987 4.851958 22 O 4.118461 2.387996 3.647600 5.001380 3.985878 23 O 4.718610 3.320121 5.000682 3.648283 4.392624 16 17 18 19 20 16 H 0.000000 17 C 2.181258 0.000000 18 H 2.446266 1.087239 0.000000 19 C 5.526676 4.730605 5.527040 0.000000 20 H 6.452431 5.728625 6.452808 1.098247 0.000000 21 H 5.765395 4.852158 5.765712 1.096893 1.863058 22 O 4.611149 4.392922 5.193347 1.457140 2.083609 23 O 5.192945 3.986023 4.611491 1.457141 2.083609 21 22 23 21 H 0.000000 22 O 2.084112 0.000000 23 O 2.084114 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): 1.7579590 0.9047700 0.8696370 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5135666383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.556390549682E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001391854 0.000000288 -0.000495600 2 6 0.001409819 0.000005856 0.000516320 3 6 0.001410640 -0.000005977 0.000516791 4 6 -0.001391883 -0.000000110 -0.000495701 5 1 -0.000117285 -0.000000164 -0.000042926 6 1 -0.000117271 0.000000183 -0.000042930 7 6 0.001061555 0.000003087 0.000306445 8 1 0.000051823 0.000001752 0.000037892 9 1 0.000090353 -0.000007351 -0.000013968 10 6 0.001062211 -0.000003253 0.000306909 11 1 0.000051944 -0.000001662 0.000037953 12 1 0.000090417 0.000007213 -0.000013877 13 1 0.000153453 0.000004625 0.000063256 14 1 0.000153327 -0.000004625 0.000063198 15 6 0.001052011 -0.000002389 0.000321109 16 1 0.000084427 0.000000409 0.000024339 17 6 0.001051674 0.000002296 0.000320864 18 1 0.000084384 -0.000000418 0.000024311 19 6 -0.000923363 0.000000145 -0.000054034 20 1 -0.000079491 0.000000063 0.000068989 21 1 -0.000007917 -0.000000034 -0.000034587 22 8 -0.001889707 -0.000003342 -0.000707650 23 8 -0.001889269 0.000003408 -0.000707103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889707 RMS 0.000575780 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 = 0.002809754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.21588 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994725 0.671694 -1.238724 2 6 0 1.540105 1.420312 0.338636 3 6 0 1.539262 -1.420379 0.340092 4 6 0 -0.994999 -0.672800 -1.238038 5 1 0 -0.507100 1.448562 -1.785996 6 1 0 -0.507706 -1.450425 -1.784529 7 6 0 0.852941 0.772083 1.502937 8 1 0 1.321861 1.138967 2.439530 9 1 0 -0.197099 1.141434 1.526223 10 6 0 0.852659 -0.770546 1.503832 11 1 0 1.321736 -1.136520 2.440705 12 1 0 -0.197506 -1.139478 1.527870 13 1 0 1.529034 -2.509322 0.356181 14 1 0 1.530586 2.509276 0.353640 15 6 0 2.119486 -0.731589 -0.654498 16 1 0 2.614202 -1.224398 -1.487876 17 6 0 2.119958 0.730157 -0.655224 18 1 0 2.615062 1.221816 -1.489051 19 6 0 -2.450439 0.000575 0.396864 20 1 0 -3.522504 0.000669 0.158719 21 1 0 -2.192009 0.001069 1.462922 22 8 0 -1.839860 -1.165875 -0.227536 23 8 0 -1.839393 1.166142 -0.228732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.077962 0.000000 3 C 3.645616 2.840691 0.000000 4 C 1.344494 3.646062 3.077637 0.000000 5 H 1.068086 2.950577 4.115661 2.244656 0.000000 6 H 2.244655 4.116125 2.950423 1.068086 2.898987 7 C 3.307666 1.499330 2.574904 3.607702 3.622763 8 H 4.372009 2.130855 3.317402 4.709017 4.614761 9 H 2.915783 2.122737 3.314324 3.401357 3.340841 10 C 3.607561 2.574902 1.499332 3.307755 4.194800 11 H 4.708909 3.317193 2.130837 4.372122 5.281315 12 H 3.401461 3.314527 2.122754 2.916166 4.216100 13 H 4.362561 3.929688 1.089110 3.505009 4.939596 14 H 3.505642 1.089109 3.929688 4.363213 3.139318 15 C 3.465376 2.439810 1.341753 3.169226 3.596151 16 H 4.084310 3.388852 2.129641 3.659646 4.120208 17 C 3.169407 1.341753 2.439809 3.465677 2.948929 18 H 3.660035 2.129641 3.388850 4.084742 3.144437 19 C 2.290120 4.235974 4.235569 2.290118 3.261610 20 H 2.965263 5.260966 5.260584 2.965260 3.869233 21 H 3.030201 4.148125 4.147728 3.030201 3.935686 22 O 2.261286 4.293375 3.435904 1.406423 3.322698 23 O 1.406424 3.436207 4.292897 2.261285 2.068777 6 7 8 9 10 6 H 0.000000 7 C 4.195037 0.000000 8 H 5.281566 1.109818 0.000000 9 H 4.216075 1.113350 1.772393 0.000000 10 C 3.623002 1.542629 2.177595 2.181321 0.000000 11 H 4.614975 2.177600 2.275487 2.886557 1.109821 12 H 3.341391 2.181313 2.886332 2.280913 1.113345 13 H 3.138824 3.541153 4.206337 4.204349 2.190417 14 H 4.940205 2.190417 2.504447 2.496165 3.541152 15 C 2.948869 2.918851 3.702458 3.691927 2.502949 16 H 3.144105 4.004115 4.762369 4.752406 3.501332 17 C 3.596510 2.502948 3.222047 3.208834 2.918848 18 H 4.120662 3.501331 4.136784 4.123904 4.004112 19 C 3.261608 3.568044 4.438318 2.766686 3.567977 20 H 3.869223 4.641823 5.474092 3.772231 4.641783 21 H 3.935689 3.141304 3.820452 2.298718 3.141189 22 O 2.068775 3.741844 4.735189 3.331367 3.225458 23 O 3.322697 3.225310 4.136894 2.403665 3.741615 11 12 13 14 15 11 H 0.000000 12 H 1.772392 0.000000 13 H 2.504556 2.496051 0.000000 14 H 4.206101 4.204583 5.018599 0.000000 15 C 3.221903 3.208980 2.128482 3.444757 0.000000 16 H 4.136658 4.124031 2.495829 4.301828 1.087255 17 C 3.702218 3.692163 3.444757 2.128481 1.461746 18 H 4.762082 4.752689 4.301828 2.495826 2.181254 19 C 4.438420 2.766695 4.705044 4.705741 4.746118 20 H 5.474241 3.772283 5.644208 5.644893 5.747135 21 H 3.820546 2.298501 4.623105 4.623778 4.858934 22 O 4.137156 2.404053 3.673557 5.020399 4.005910 23 O 4.735070 3.331265 5.019707 3.674224 4.410826 16 17 18 19 20 16 H 0.000000 17 C 2.181254 0.000000 18 H 2.446215 1.087255 0.000000 19 C 5.541063 4.746335 5.541425 0.000000 20 H 6.470797 5.747350 6.471171 1.098197 0.000000 21 H 5.771364 4.859133 5.771681 1.096935 1.863105 22 O 4.629314 4.411123 5.209493 1.457151 2.083581 23 O 5.209091 4.006051 4.629651 1.457152 2.083580 21 22 23 21 H 0.000000 22 O 2.084086 0.000000 23 O 2.084089 2.332018 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568081 0.8962051 0.8619873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9697079816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.559702546641E-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 -0.001209205 0.000000571 -0.000382533 2 6 0.001215636 0.000004640 0.000411478 3 6 0.001216293 -0.000004762 0.000411853 4 6 -0.001209240 -0.000000363 -0.000382636 5 1 -0.000100740 -0.000000091 -0.000032124 6 1 -0.000100733 0.000000113 -0.000032133 7 6 0.000933596 0.000002338 0.000238977 8 1 0.000049535 0.000001264 0.000029527 9 1 0.000079686 -0.000005651 -0.000010092 10 6 0.000934258 -0.000002501 0.000239426 11 1 0.000049670 -0.000001183 0.000029579 12 1 0.000079750 0.000005523 -0.000009988 13 1 0.000126176 0.000002884 0.000048158 14 1 0.000126080 -0.000002888 0.000048112 15 6 0.001011879 -0.000000746 0.000299620 16 1 0.000085006 0.000000313 0.000024897 17 6 0.001011636 0.000000638 0.000299450 18 1 0.000084980 -0.000000323 0.000024880 19 6 -0.000879989 0.000000117 -0.000071884 20 1 -0.000074300 0.000000051 0.000053119 21 1 -0.000018131 -0.000000029 -0.000031191 22 8 -0.001706102 -0.000002414 -0.000603485 23 8 -0.001705742 0.000002499 -0.000603010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706102 RMS 0.000511186 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 = 0.002627216 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.47359 # 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 -1.005990 0.671690 -1.242052 2 6 0 1.551417 1.420335 0.342274 3 6 0 1.550580 -1.420404 0.343734 4 6 0 -1.006265 -0.672794 -1.241366 5 1 0 -0.518023 1.448519 -1.789096 6 1 0 -0.518628 -1.450379 -1.787631 7 6 0 0.861672 0.772086 1.505001 8 1 0 1.327708 1.139160 2.442914 9 1 0 -0.188697 1.140834 1.524932 10 6 0 0.861396 -0.770550 1.505900 11 1 0 1.327600 -1.136703 2.444093 12 1 0 -0.189094 -1.138892 1.526592 13 1 0 1.542718 -2.509338 0.361163 14 1 0 1.544259 2.509290 0.358617 15 6 0 2.129364 -0.731593 -0.651614 16 1 0 2.624307 -1.224376 -1.484893 17 6 0 2.129834 0.730159 -0.652342 18 1 0 2.625164 1.221793 -1.486069 19 6 0 -2.459012 0.000576 0.396060 20 1 0 -3.532349 0.000674 0.163946 21 1 0 -2.194493 0.001066 1.460660 22 8 0 -1.851965 -1.165918 -0.231715 23 8 0 -1.851497 1.166186 -0.232908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100143 0.000000 3 C 3.664372 2.840740 0.000000 4 C 1.344484 3.664811 3.099826 0.000000 5 H 1.068098 2.970878 4.130231 2.244629 0.000000 6 H 2.244628 4.130688 2.970730 1.068097 2.898899 7 C 3.323332 1.499303 2.574907 3.622071 3.634859 8 H 4.386758 2.131148 3.317770 4.722767 4.627347 9 H 2.923057 2.122451 3.313647 3.407356 3.344535 10 C 3.621937 2.574904 1.499304 3.323430 4.205243 11 H 4.722668 3.317557 2.131130 4.386884 5.292409 12 H 3.407479 3.313855 2.122468 2.923459 4.218611 13 H 4.380085 3.929728 1.089101 3.526798 4.953272 14 H 3.527419 1.089101 3.929728 4.380728 3.160841 15 C 3.485435 2.439802 1.341704 3.191149 3.613227 16 H 4.102815 3.388824 2.129600 3.680298 4.136562 17 C 3.191327 1.341704 2.439800 3.485734 2.969747 18 H 3.680685 2.129599 3.388823 4.103245 3.165890 19 C 2.290213 4.254662 4.254262 2.290211 3.261730 20 H 2.968094 5.281280 5.280905 2.968091 3.872569 21 H 3.027694 4.158961 4.158566 3.027693 3.932759 22 O 2.261252 4.312909 3.460234 1.406335 3.322668 23 O 1.406336 3.460527 4.312434 2.261251 2.068716 6 7 8 9 10 6 H 0.000000 7 C 4.205473 0.000000 8 H 5.292653 1.109781 0.000000 9 H 4.218568 1.113394 1.772619 0.000000 10 C 3.635104 1.542636 2.177713 2.180928 0.000000 11 H 4.627574 2.177718 2.275864 2.886380 1.109784 12 H 3.345100 2.180920 2.886149 2.279727 1.113389 13 H 3.160357 3.541176 4.206121 4.204273 2.190434 14 H 4.953874 2.190434 2.503686 2.497218 3.541174 15 C 2.969688 2.918746 3.703845 3.690087 2.502823 16 H 3.165560 4.004024 4.763941 4.750395 3.501236 17 C 3.613583 2.502822 3.223553 3.206986 2.918744 18 H 4.137013 3.501235 4.138493 4.121953 4.004022 19 C 3.261727 3.584957 4.452553 2.780085 3.584898 20 H 3.872560 4.658425 5.487258 3.785797 4.658393 21 H 3.932761 3.152234 3.829619 2.307904 3.152126 22 O 2.068715 3.759770 4.751563 3.342661 3.246221 23 O 3.322667 3.246063 4.155490 2.419824 3.759546 11 12 13 14 15 11 H 0.000000 12 H 1.772618 0.000000 13 H 2.503797 2.497102 0.000000 14 H 4.205879 4.204511 5.018629 0.000000 15 C 3.223406 3.207136 2.128438 3.444741 0.000000 16 H 4.138366 4.122084 2.495774 4.301778 1.087271 17 C 3.703601 3.690330 3.444741 2.128437 1.461752 18 H 4.763650 4.750686 4.301778 2.495771 2.181250 19 C 4.452670 2.780111 4.723846 4.724534 4.763075 20 H 5.487423 3.785865 5.665277 5.665951 5.766832 21 H 3.829726 2.307699 4.634411 4.635079 4.867672 22 O 4.155772 2.420230 3.698669 5.038848 4.026901 23 O 4.751451 3.342575 5.038163 3.699323 4.429913 16 17 18 19 20 16 H 0.000000 17 C 2.181250 0.000000 18 H 2.446169 1.087271 0.000000 19 C 5.556853 4.763291 5.557214 0.000000 20 H 6.490287 5.767044 6.490659 1.098149 0.000000 21 H 5.779172 4.867870 5.779489 1.096970 1.863150 22 O 4.648751 4.430210 5.226783 1.457160 2.083549 23 O 5.226382 4.027038 4.649086 1.457162 2.083549 21 22 23 21 H 0.000000 22 O 2.084061 0.000000 23 O 2.084064 2.332105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560900 0.8876988 0.8542767 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4304588442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.562635038302E-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=7.94D-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 -0.001047553 0.000000786 -0.000285389 2 6 0.001053058 0.000003771 0.000325248 3 6 0.001053567 -0.000003898 0.000325536 4 6 -0.001047592 -0.000000557 -0.000285493 5 1 -0.000086069 -0.000000049 -0.000022771 6 1 -0.000086066 0.000000073 -0.000022782 7 6 0.000812325 0.000001847 0.000176155 8 1 0.000045005 0.000000858 0.000022445 9 1 0.000069626 -0.000004336 -0.000008960 10 6 0.000812997 -0.000002004 0.000176602 11 1 0.000045152 -0.000000782 0.000022492 12 1 0.000069690 0.000004214 -0.000008841 13 1 0.000104631 0.000001691 0.000036434 14 1 0.000104561 -0.000001698 0.000036401 15 6 0.000964849 0.000000171 0.000276108 16 1 0.000084234 0.000000257 0.000024901 17 6 0.000964695 -0.000000287 0.000276005 18 1 0.000084226 -0.000000268 0.000024896 19 6 -0.000838794 0.000000094 -0.000086945 20 1 -0.000070105 0.000000041 0.000038487 21 1 -0.000027312 -0.000000024 -0.000027229 22 8 -0.001532713 -0.000001621 -0.000506861 23 8 -0.001532412 0.000001720 -0.000506438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532713 RMS 0.000453429 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 = 0.002397583 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.73130 # 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 -1.016989 0.671687 -1.244792 2 6 0 1.562514 1.420356 0.345494 3 6 0 1.561682 -1.420426 0.346957 4 6 0 -1.017264 -0.672789 -1.244108 5 1 0 -0.528518 1.448484 -1.791457 6 1 0 -0.529123 -1.450340 -1.789993 7 6 0 0.870202 0.772088 1.506654 8 1 0 1.333561 1.139314 2.445804 9 1 0 -0.180444 1.140290 1.523497 10 6 0 0.869934 -0.770555 1.507558 11 1 0 1.333473 -1.136846 2.446989 12 1 0 -0.180831 -1.138363 1.525173 13 1 0 1.555606 -2.509347 0.365395 14 1 0 1.557140 2.509299 0.362844 15 6 0 2.139952 -0.731595 -0.648620 16 1 0 2.635532 -1.224357 -1.481554 17 6 0 2.140421 0.730160 -0.649349 18 1 0 2.636390 1.221773 -1.482730 19 6 0 -2.468237 0.000577 0.395003 20 1 0 -3.542630 0.000679 0.168043 21 1 0 -2.198511 0.001064 1.458325 22 8 0 -1.864224 -1.165955 -0.235644 23 8 0 -1.863753 1.166223 -0.236834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.121433 0.000000 3 C 3.682410 2.840782 0.000000 4 C 1.344477 3.682844 3.121123 0.000000 5 H 1.068110 2.989944 4.143959 2.244607 0.000000 6 H 2.244607 4.144411 2.989802 1.068109 2.898824 7 C 3.337967 1.499280 2.574910 3.635504 3.645746 8 H 4.400484 2.131363 3.318052 4.735562 4.638675 9 H 2.929644 2.122270 3.313083 3.412793 3.347396 10 C 3.635378 2.574907 1.499281 3.338074 4.214653 11 H 4.735473 3.317833 2.131345 4.400625 5.302392 12 H 3.412939 3.313297 2.122288 2.930068 4.220509 13 H 4.396581 3.929759 1.089095 3.547267 4.965885 14 H 3.547879 1.089094 3.929759 4.397219 3.180615 15 C 3.505837 2.439793 1.341662 3.213421 3.630365 16 H 4.122129 3.388801 2.129566 3.701828 4.153472 17 C 3.213597 1.341662 2.439792 3.506134 2.990591 18 H 3.702213 2.129565 3.388800 4.122559 3.188001 19 C 2.290291 4.273777 4.273383 2.290290 3.261832 20 H 2.970726 5.301836 5.301467 2.970724 3.875647 21 H 3.025322 4.171102 4.170710 3.025320 3.930010 22 O 2.261220 4.332350 3.484395 1.406254 3.322642 23 O 1.406255 3.484680 4.331878 2.261219 2.068665 6 7 8 9 10 6 H 0.000000 7 C 4.214876 0.000000 8 H 5.302629 1.109757 0.000000 9 H 4.220445 1.113424 1.772813 0.000000 10 C 3.645999 1.542643 2.177809 2.180568 0.000000 11 H 4.638917 2.177815 2.276160 2.886197 1.109760 12 H 3.347979 2.180559 2.885959 2.278654 1.113419 13 H 3.180139 3.541196 4.205965 4.204156 2.190453 14 H 4.966482 2.190453 2.503112 2.498099 3.541195 15 C 2.990532 2.918653 3.704866 3.688670 2.502712 16 H 3.187671 4.003944 4.765104 4.748853 3.501152 17 C 3.630718 2.502711 3.224655 3.205601 2.918652 18 H 4.153922 3.501150 4.139752 4.120509 4.003943 19 C 3.261829 3.602245 4.467234 2.794000 3.602195 20 H 3.875640 4.675471 5.501084 3.800034 4.675449 21 H 3.930012 3.164461 3.840087 2.318335 3.164360 22 O 2.068663 3.777393 4.767626 3.353872 3.266606 23 O 3.322641 3.266435 4.173738 2.435767 3.777176 11 12 13 14 15 11 H 0.000000 12 H 1.772812 0.000000 13 H 2.503225 2.497979 0.000000 14 H 4.205716 4.204401 5.018647 0.000000 15 C 3.224505 3.205756 2.128400 3.444724 0.000000 16 H 4.139621 4.120644 2.495729 4.301734 1.087287 17 C 3.704616 3.688921 3.444724 2.128399 1.461756 18 H 4.764804 4.749154 4.301734 2.495726 2.181247 19 C 4.467368 2.794046 4.742564 4.743245 4.781279 20 H 5.501267 3.800120 5.686052 5.686719 5.787477 21 H 3.840209 2.318145 4.646510 4.647175 4.878347 22 O 4.174043 2.436196 3.723062 5.056818 4.048782 23 O 4.767524 3.353806 5.056136 3.723704 4.449824 16 17 18 19 20 16 H 0.000000 17 C 2.181247 0.000000 18 H 2.446130 1.087287 0.000000 19 C 5.574082 4.781494 5.574443 0.000000 20 H 6.510880 5.787688 6.511252 1.098103 0.000000 21 H 5.789000 4.878545 5.789318 1.096999 1.863191 22 O 4.669422 4.450121 5.245187 1.457170 2.083517 23 O 5.244785 4.048916 4.669757 1.457171 2.083517 21 22 23 21 H 0.000000 22 O 2.084037 0.000000 23 O 2.084040 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): 1.7558323 0.8792772 0.8465280 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8979256053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.565232437658E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-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 -0.000904556 0.000000955 -0.000201978 2 6 0.000917095 0.000002958 0.000254609 3 6 0.000917460 -0.000003087 0.000254812 4 6 -0.000904589 -0.000000710 -0.000202068 5 1 -0.000073076 -0.000000044 -0.000014666 6 1 -0.000073075 0.000000069 -0.000014680 7 6 0.000699236 0.000001571 0.000118572 8 1 0.000039024 0.000000529 0.000016446 9 1 0.000060298 -0.000003355 -0.000009793 10 6 0.000699917 -0.000001724 0.000119024 11 1 0.000039184 -0.000000456 0.000016489 12 1 0.000060362 0.000003237 -0.000009661 13 1 0.000087726 0.000000951 0.000027423 14 1 0.000087683 -0.000000961 0.000027404 15 6 0.000913194 0.000000502 0.000251877 16 1 0.000082382 0.000000243 0.000024538 17 6 0.000913115 -0.000000622 0.000251826 18 1 0.000082387 -0.000000254 0.000024542 19 6 -0.000799091 0.000000077 -0.000099052 20 1 -0.000066629 0.000000034 0.000025393 21 1 -0.000035206 -0.000000022 -0.000023016 22 8 -0.001371540 -0.000001030 -0.000419206 23 8 -0.001371299 0.000001138 -0.000418833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371540 RMS 0.000402062 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 = 0.002111369 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.98900 # 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 -1.027679 0.671686 -1.246899 2 6 0 1.573447 1.420373 0.348310 3 6 0 1.572619 -1.420445 0.349776 4 6 0 -1.027955 -0.672785 -1.246216 5 1 0 -0.538519 1.448455 -1.793012 6 1 0 -0.539124 -1.450308 -1.791549 7 6 0 0.878438 0.772091 1.507824 8 1 0 1.339167 1.139435 2.448204 9 1 0 -0.172448 1.139796 1.521667 10 6 0 0.878179 -0.770559 1.508734 11 1 0 1.339104 -1.136955 2.449392 12 1 0 -0.172822 -1.137886 1.523365 13 1 0 1.567877 -2.509355 0.368966 14 1 0 1.569406 2.509304 0.366413 15 6 0 2.151217 -0.731597 -0.645549 16 1 0 2.647857 -1.224340 -1.477883 17 6 0 2.151686 0.730160 -0.646278 18 1 0 2.648717 1.221754 -1.479058 19 6 0 -2.478145 0.000578 0.393680 20 1 0 -3.553365 0.000684 0.170874 21 1 0 -2.204211 0.001062 1.455947 22 8 0 -1.876585 -1.165984 -0.239275 23 8 0 -1.876112 1.166254 -0.240462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.141828 0.000000 3 C 3.699721 2.840819 0.000000 4 C 1.344471 3.700151 3.141523 0.000000 5 H 1.068123 3.007732 4.156805 2.244592 0.000000 6 H 2.244591 4.157254 3.007594 1.068122 2.898763 7 C 3.351397 1.499260 2.574913 3.647840 3.655237 8 H 4.412996 2.131517 3.318266 4.747226 4.648560 9 H 2.935219 2.122177 3.312615 3.417385 3.349086 10 C 3.647723 2.574911 1.499261 3.351516 4.222864 11 H 4.747148 3.318039 2.131498 4.413155 5.311101 12 H 3.417557 3.312838 2.122196 2.935669 4.221522 13 H 4.412137 3.929786 1.089089 3.566531 4.977480 14 H 3.567137 1.089089 3.929786 4.412771 3.198728 15 C 3.526501 2.439785 1.341626 3.235954 3.647462 16 H 4.142202 3.388783 2.129538 3.724175 4.170867 17 C 3.236129 1.341626 2.439784 3.526797 3.011337 18 H 3.724562 2.129538 3.388781 4.142633 3.210675 19 C 2.290357 4.293399 4.293008 2.290356 3.261919 20 H 2.973115 5.322706 5.322342 2.973113 3.878426 21 H 3.023135 4.184734 4.184344 3.023134 3.927494 22 O 2.261190 4.351692 3.508381 1.406183 3.322621 23 O 1.406184 3.508659 4.351222 2.261189 2.068624 6 7 8 9 10 6 H 0.000000 7 C 4.223079 0.000000 8 H 5.311332 1.109742 0.000000 9 H 4.221432 1.113444 1.772977 0.000000 10 C 3.655499 1.542650 2.177887 2.180238 0.000000 11 H 4.648818 2.177893 2.276390 2.886010 1.109745 12 H 3.349692 2.180229 2.885763 2.277682 1.113439 13 H 3.198258 3.541216 4.205854 4.204016 2.190472 14 H 4.978074 2.190472 2.502680 2.498844 3.541214 15 C 3.011278 2.918572 3.705603 3.687595 2.502615 16 H 3.210342 4.003877 4.765948 4.747690 3.501081 17 C 3.647813 2.502614 3.225447 3.204588 2.918571 18 H 4.171318 3.501079 4.140662 4.119471 4.003876 19 C 3.261916 3.619834 4.482180 2.808276 3.619794 20 H 3.878419 4.692907 5.515420 3.814816 4.692895 21 H 3.927496 3.178034 3.851752 2.330042 3.177941 22 O 2.068622 3.794555 4.783155 3.364763 3.286430 23 O 3.322620 3.286246 4.191380 2.451178 3.794344 11 12 13 14 15 11 H 0.000000 12 H 1.772977 0.000000 13 H 2.502797 2.498719 0.000000 14 H 4.205597 4.204270 5.018660 0.000000 15 C 3.225291 3.204749 2.128368 3.444708 0.000000 16 H 4.140527 4.119611 2.495690 4.301696 1.087303 17 C 3.705345 3.687856 3.444708 2.128367 1.461758 18 H 4.765639 4.748003 4.301695 2.495688 2.181244 19 C 4.482334 2.808345 4.761372 4.762049 4.800737 20 H 5.515624 3.814923 5.706720 5.707380 5.809048 21 H 3.851894 2.329868 4.659653 4.660316 4.891097 22 O 4.191710 2.451632 3.746855 5.074392 4.071480 23 O 4.783063 3.364720 5.073713 3.747489 4.470494 16 17 18 19 20 16 H 0.000000 17 C 2.181244 0.000000 18 H 2.446095 1.087303 0.000000 19 C 5.592770 4.800952 5.593132 0.000000 20 H 6.532552 5.809258 6.532925 1.098062 0.000000 21 H 5.800995 4.891296 5.801315 1.097020 1.863231 22 O 4.691283 4.470793 5.264667 1.457180 2.083489 23 O 5.264262 4.071612 4.691618 1.457182 2.083489 21 22 23 21 H 0.000000 22 O 2.084014 0.000000 23 O 2.084016 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): 1.7560643 0.8709674 0.8387654 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3743865721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.567535225907E-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 -0.000778214 0.000001071 -0.000130441 2 6 0.000802953 0.000002055 0.000196741 3 6 0.000803211 -0.000002184 0.000196882 4 6 -0.000778253 -0.000000818 -0.000130541 5 1 -0.000061603 -0.000000075 -0.000007646 6 1 -0.000061606 0.000000102 -0.000007659 7 6 0.000595356 0.000001478 0.000066616 8 1 0.000032273 0.000000260 0.000011328 9 1 0.000051798 -0.000002653 -0.000011888 10 6 0.000596045 -0.000001618 0.000067072 11 1 0.000032449 -0.000000188 0.000011370 12 1 0.000051859 0.000002535 -0.000011741 13 1 0.000074448 0.000000546 0.000020529 14 1 0.000074420 -0.000000558 0.000020516 15 6 0.000859208 0.000000384 0.000228058 16 1 0.000079736 0.000000271 0.000023979 17 6 0.000859226 -0.000000508 0.000228075 18 1 0.000079753 -0.000000281 0.000023993 19 6 -0.000760293 0.000000055 -0.000108144 20 1 -0.000063554 0.000000024 0.000014048 21 1 -0.000041659 -0.000000017 -0.000018889 22 8 -0.001223885 -0.000000615 -0.000341303 23 8 -0.001223666 0.000000733 -0.000340956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223885 RMS 0.000356665 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 = 0.001812410 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 8.24670 # 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 -1.038009 0.671686 -1.248327 2 6 0 1.584251 1.420389 0.350734 3 6 0 1.583426 -1.420462 0.352201 4 6 0 -1.038286 -0.672781 -1.247645 5 1 0 -0.547949 1.448432 -1.793691 6 1 0 -0.548554 -1.450279 -1.792231 7 6 0 0.886288 0.772093 1.508443 8 1 0 1.344291 1.139531 2.450107 9 1 0 -0.164807 1.139344 1.519215 10 6 0 0.886038 -0.770563 1.509359 11 1 0 1.344257 -1.137036 2.451299 12 1 0 -0.165168 -1.137453 1.520938 13 1 0 1.579677 -2.509361 0.371952 14 1 0 1.581203 2.509309 0.369398 15 6 0 2.163126 -0.731598 -0.642430 16 1 0 2.661258 -1.224326 -1.473902 17 6 0 2.163596 0.730160 -0.643158 18 1 0 2.662122 1.221738 -1.475074 19 6 0 -2.488750 0.000579 0.392088 20 1 0 -3.564564 0.000687 0.172346 21 1 0 -2.211691 0.001059 1.453560 22 8 0 -1.889004 -1.166007 -0.242568 23 8 0 -1.888528 1.166277 -0.243751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.161297 0.000000 3 C 3.716275 2.840852 0.000000 4 C 1.344467 3.716702 3.160998 0.000000 5 H 1.068137 3.024174 4.168713 2.244580 0.000000 6 H 2.244579 4.169160 3.024040 1.068136 2.898711 7 C 3.363447 1.499243 2.574916 3.658915 3.663135 8 H 4.424098 2.131625 3.318427 4.757575 4.656803 9 H 2.939468 2.122154 3.312227 3.420859 3.349281 10 C 3.658808 2.574915 1.499244 3.363578 4.229705 11 H 4.757510 3.318191 2.131606 4.424277 5.318367 12 H 3.421062 3.312461 2.122173 2.939950 4.221385 13 H 4.426810 3.929810 1.089085 3.584669 4.988079 14 H 3.585270 1.089084 3.929810 4.427442 3.215230 15 C 3.547335 2.439778 1.341595 3.258647 3.664405 16 H 4.162970 3.388769 2.129517 3.747268 4.188664 17 C 3.258822 1.341595 2.439777 3.547632 3.031850 18 H 3.747658 2.129517 3.388767 4.163405 3.233800 19 C 2.290413 4.313573 4.313186 2.290412 3.261996 20 H 2.975236 5.343938 5.343577 2.975234 3.880880 21 H 3.021168 4.199987 4.199598 3.021167 3.925247 22 O 2.261163 4.370921 3.532176 1.406120 3.322604 23 O 1.406121 3.532447 4.370452 2.261162 2.068594 6 7 8 9 10 6 H 0.000000 7 C 4.229912 0.000000 8 H 5.318591 1.109734 0.000000 9 H 4.221266 1.113458 1.773115 0.000000 10 C 3.663410 1.542657 2.177949 2.179936 0.000000 11 H 4.657081 2.177955 2.276568 2.885821 1.109737 12 H 3.349916 2.179927 2.885564 2.276798 1.113452 13 H 3.214765 3.541234 4.205776 4.203866 2.190490 14 H 4.988672 2.190491 2.502352 2.499486 3.541233 15 C 3.031791 2.918502 3.706130 3.686788 2.502532 16 H 3.233462 4.003821 4.766557 4.746822 3.501021 17 C 3.664756 2.502530 3.226008 3.203864 2.918502 18 H 4.189117 3.501019 4.141313 4.118747 4.003820 19 C 3.261994 3.637632 4.497206 2.822750 3.637603 20 H 3.880874 4.710658 5.530101 3.830005 4.710657 21 H 3.925248 3.192957 3.864483 2.343019 3.192874 22 O 2.068592 3.811104 4.797937 3.375112 3.305523 23 O 3.322603 3.305324 4.208171 2.465763 3.810901 11 12 13 14 15 11 H 0.000000 12 H 1.773114 0.000000 13 H 2.502475 2.499356 0.000000 14 H 4.205507 4.204132 5.018671 0.000000 15 C 3.225846 3.204033 2.128339 3.444693 0.000000 16 H 4.141172 4.118894 2.495658 4.301662 1.087318 17 C 3.705860 3.687062 3.444692 2.128338 1.461758 18 H 4.766234 4.747150 4.301662 2.495656 2.181242 19 C 4.497384 2.822846 4.780409 4.781084 4.821438 20 H 5.530331 3.830138 5.727425 5.728082 5.831512 21 H 3.864649 2.342863 4.674030 4.674694 4.906015 22 O 4.208531 2.466248 3.770143 5.091639 4.094918 23 O 4.797859 3.375096 5.090959 3.770772 4.491857 16 17 18 19 20 16 H 0.000000 17 C 2.181242 0.000000 18 H 2.446064 1.087319 0.000000 19 C 5.612922 4.821654 5.613288 0.000000 20 H 6.555276 5.831722 6.555652 1.098026 0.000000 21 H 5.815258 4.906215 5.815582 1.097035 1.863270 22 O 4.714282 4.492158 5.285181 1.457192 2.083466 23 O 5.284771 4.095050 4.714620 1.457193 2.083466 21 22 23 21 H 0.000000 22 O 2.083992 0.000000 23 O 2.083994 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): 1.7568168 0.8627991 0.8310158 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8623178600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.569580423171E-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 -0.000666891 0.000001158 -0.000069276 2 6 0.000706523 0.000000986 0.000149273 3 6 0.000706672 -0.000001117 0.000149346 4 6 -0.000666942 -0.000000900 -0.000069389 5 1 -0.000051515 -0.000000148 -0.000001560 6 1 -0.000051519 0.000000178 -0.000001577 7 6 0.000501280 0.000001540 0.000020468 8 1 0.000025299 0.000000032 0.000006911 9 1 0.000044203 -0.000002176 -0.000014662 10 6 0.000501990 -0.000001668 0.000020938 11 1 0.000025488 0.000000040 0.000006957 12 1 0.000044258 0.000002056 -0.000014499 13 1 0.000063917 0.000000366 0.000015236 14 1 0.000063913 -0.000000378 0.000015237 15 6 0.000804859 -0.000000052 0.000205540 16 1 0.000076537 0.000000339 0.000023365 17 6 0.000804946 -0.000000064 0.000205601 18 1 0.000076570 -0.000000350 0.000023391 19 6 -0.000721916 0.000000035 -0.000114257 20 1 -0.000060566 0.000000014 0.000004555 21 1 -0.000046635 -0.000000010 -0.000015160 22 8 -0.001090341 -0.000000288 -0.000273385 23 8 -0.001090129 0.000000407 -0.000273052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090341 RMS 0.000316824 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 = 0.001614504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.50439 # 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 -1.047921 0.671686 -1.249027 2 6 0 1.594947 1.420402 0.352771 3 6 0 1.594123 -1.420478 0.354239 4 6 0 -1.048198 -0.672777 -1.248347 5 1 0 -0.556726 1.448413 -1.793428 6 1 0 -0.557332 -1.450255 -1.791971 7 6 0 0.893663 0.772095 1.508446 8 1 0 1.348724 1.139608 2.451503 9 1 0 -0.157617 1.138930 1.515941 10 6 0 0.893426 -0.770568 1.509371 11 1 0 1.348726 -1.137097 2.452699 12 1 0 -0.157961 -1.137060 1.517696 13 1 0 1.591118 -2.509368 0.374414 14 1 0 1.592644 2.509313 0.371861 15 6 0 2.175638 -0.731599 -0.639286 16 1 0 2.675701 -1.224313 -1.469626 17 6 0 2.176109 0.730159 -0.640013 18 1 0 2.676573 1.221723 -1.470793 19 6 0 -2.500045 0.000579 0.390232 20 1 0 -3.576218 0.000690 0.172411 21 1 0 -2.220990 0.001057 1.451191 22 8 0 -1.901433 -1.166023 -0.245492 23 8 0 -1.900956 1.166295 -0.246671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.179793 0.000000 3 C 3.732025 2.840881 0.000000 4 C 1.344464 3.732452 3.179497 0.000000 5 H 1.068152 3.039186 4.179612 2.244572 0.000000 6 H 2.244571 4.180059 3.039056 1.068152 2.898668 7 C 3.373943 1.499228 2.574920 3.668568 3.669252 8 H 4.433597 2.131700 3.318551 4.766432 4.663211 9 H 2.942109 2.122185 3.311905 3.422967 3.347684 10 C 3.668471 2.574918 1.499230 3.374089 4.235008 11 H 4.766381 3.318301 2.131680 4.433800 5.324021 12 H 3.423207 3.312152 2.122205 2.942630 4.219860 13 H 4.440629 3.929832 1.089081 3.601723 4.997679 14 H 3.602324 1.089081 3.929831 4.441264 3.230136 15 C 3.568238 2.439772 1.341569 3.281392 3.681074 16 H 4.184357 3.388758 2.129501 3.771019 4.206768 17 C 3.281568 1.341569 2.439771 3.568537 3.051990 18 H 3.771416 2.129501 3.388756 4.184798 3.257254 19 C 2.290462 4.334312 4.333925 2.290461 3.262067 20 H 2.977080 5.365543 5.365184 2.977078 3.883008 21 H 3.019439 4.216923 4.216533 3.019437 3.923285 22 O 2.261137 4.390010 3.555747 1.406065 3.322592 23 O 1.406067 3.556014 4.389540 2.261136 2.068574 6 7 8 9 10 6 H 0.000000 7 C 4.235207 0.000000 8 H 5.324238 1.109731 0.000000 9 H 4.219707 1.113470 1.773229 0.000000 10 C 3.669541 1.542663 2.177999 2.179660 0.000000 11 H 4.663512 2.178006 2.276705 2.885634 1.109734 12 H 3.348355 2.179649 2.885362 2.275990 1.113463 13 H 3.229671 3.541252 4.205720 4.203717 2.190508 14 H 4.998274 2.190509 2.502099 2.500057 3.541250 15 C 3.051929 2.918443 3.706505 3.686185 2.502461 16 H 3.256910 4.003775 4.766995 4.746179 3.500973 17 C 3.681427 2.502459 3.226405 3.203359 2.918443 18 H 4.207228 3.500971 4.141779 4.118260 4.003775 19 C 3.262064 3.655529 4.512122 2.837257 3.655514 20 H 3.883003 4.728625 5.544948 3.845451 4.728637 21 H 3.923285 3.209181 3.878115 2.357213 3.209108 22 O 2.068572 3.826900 4.811782 3.384723 3.323728 23 O 3.322591 3.323511 4.223893 2.479270 3.826707 11 12 13 14 15 11 H 0.000000 12 H 1.773228 0.000000 13 H 2.502229 2.499920 0.000000 14 H 4.205436 4.203997 5.018682 0.000000 15 C 3.226233 3.203538 2.128312 3.444679 0.000000 16 H 4.141630 4.118416 2.495630 4.301633 1.087334 17 C 3.706221 3.686475 3.444678 2.128312 1.461758 18 H 4.766655 4.746526 4.301633 2.495629 2.181240 19 C 4.512329 2.837385 4.799760 4.800436 4.843346 20 H 5.545209 3.845613 5.748265 5.748922 5.854822 21 H 3.878309 2.357078 4.689760 4.690427 4.923130 22 O 4.224288 2.479791 3.792990 5.108601 4.119017 23 O 4.811719 3.384740 5.107917 3.793616 4.513841 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.446037 1.087334 0.000000 19 C 5.634517 4.843563 5.634890 0.000000 20 H 6.579013 5.855034 6.579395 1.097995 0.000000 21 H 5.831834 4.923332 5.832164 1.097045 1.863309 22 O 4.738361 4.514145 5.306679 1.457204 2.083451 23 O 5.306262 4.119149 4.738704 1.457205 2.083451 21 22 23 21 H 0.000000 22 O 2.083970 0.000000 23 O 2.083972 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581188 0.8548041 0.8233088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3643646507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.571401828698E-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 -0.000569245 0.000001205 -0.000017302 2 6 0.000624288 -0.000000274 0.000110158 3 6 0.000624326 0.000000147 0.000110160 4 6 -0.000569298 -0.000000948 -0.000017408 5 1 -0.000042710 -0.000000271 0.000003700 6 1 -0.000042715 0.000000299 0.000003683 7 6 0.000417233 0.000001748 -0.000019860 8 1 0.000018506 -0.000000173 0.000003024 9 1 0.000037570 -0.000001882 -0.000017643 10 6 0.000417958 -0.000001857 -0.000019370 11 1 0.000018713 0.000000245 0.000003076 12 1 0.000037617 0.000001758 -0.000017467 13 1 0.000055421 0.000000329 0.000011137 14 1 0.000055434 -0.000000342 0.000011148 15 6 0.000751736 -0.000000748 0.000185004 16 1 0.000073015 0.000000452 0.000022824 17 6 0.000751892 0.000000637 0.000185108 18 1 0.000073057 -0.000000463 0.000022860 19 6 -0.000683640 0.000000024 -0.000117561 20 1 -0.000057401 0.000000012 -0.000003101 21 1 -0.000050193 -0.000000011 -0.000012067 22 8 -0.000970880 0.000000047 -0.000215212 23 8 -0.000970686 0.000000066 -0.000214888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970880 RMS 0.000282110 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 = 0.001691262 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.76207 # 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 -1.057355 0.671687 -1.248961 2 6 0 1.605532 1.420414 0.354422 3 6 0 1.604707 -1.420492 0.355890 4 6 0 -1.057633 -0.672773 -1.248283 5 1 0 -0.564771 1.448397 -1.792162 6 1 0 -0.565378 -1.450233 -1.790708 7 6 0 0.900485 0.772097 1.507783 8 1 0 1.352294 1.139671 2.452378 9 1 0 -0.150962 1.138547 1.511690 10 6 0 0.900260 -0.770572 1.508716 11 1 0 1.352339 -1.137141 2.453577 12 1 0 -0.151288 -1.136700 1.513483 13 1 0 1.602265 -2.509374 0.376391 14 1 0 1.603797 2.509317 0.373842 15 6 0 2.188706 -0.731600 -0.636138 16 1 0 2.691150 -1.224302 -1.465067 17 6 0 2.189181 0.730158 -0.636863 18 1 0 2.692033 1.221710 -1.466227 19 6 0 -2.511994 0.000580 0.388129 20 1 0 -3.588296 0.000693 0.171074 21 1 0 -2.232081 0.001055 1.448869 22 8 0 -1.913830 -1.166034 -0.248027 23 8 0 -1.913349 1.166307 -0.249201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.197248 0.000000 3 C 3.746910 2.840907 0.000000 4 C 1.344461 3.747339 3.196953 0.000000 5 H 1.068169 3.052674 4.189425 2.244567 0.000000 6 H 2.244566 4.189875 3.052546 1.068168 2.898630 7 C 3.382729 1.499216 2.574924 3.676652 3.673417 8 H 4.441320 2.131751 3.318646 4.773635 4.667608 9 H 2.942906 2.122260 3.311635 3.423505 3.344052 10 C 3.676568 2.574922 1.499217 3.382892 4.238624 11 H 4.773602 3.318380 2.131729 4.441551 5.327909 12 H 3.423788 3.311899 2.122281 2.943475 4.216751 13 H 4.453594 3.929851 1.089077 3.617696 5.006258 14 H 3.618301 1.089077 3.929850 4.454234 3.243426 15 C 3.589106 2.439768 1.341546 3.304074 3.697352 16 H 4.206277 3.388751 2.129492 3.795334 4.225083 17 C 3.304252 1.341547 2.439767 3.589409 3.071618 18 H 3.795740 2.129491 3.388749 4.206729 3.280913 19 C 2.290507 4.355581 4.355194 2.290505 3.262134 20 H 2.978657 5.387492 5.387134 2.978655 3.884823 21 H 3.017949 4.235525 4.235133 3.017947 3.921607 22 O 2.261114 4.408919 3.579045 1.406019 3.322583 23 O 1.406021 3.579309 4.408445 2.261113 2.068566 6 7 8 9 10 6 H 0.000000 7 C 4.238814 0.000000 8 H 5.328118 1.109731 0.000000 9 H 4.216557 1.113481 1.773323 0.000000 10 C 3.673723 1.542669 2.178040 2.179406 0.000000 11 H 4.667936 2.178047 2.276812 2.885450 1.109734 12 H 3.344766 2.179395 2.885160 2.275248 1.113474 13 H 3.242958 3.541270 4.205679 4.203574 2.190526 14 H 5.006858 2.190526 2.501899 2.500578 3.541268 15 C 3.071554 2.918392 3.706773 3.685737 2.502401 16 H 3.280558 4.003739 4.767314 4.745707 3.500935 17 C 3.697710 2.502399 3.226684 3.203019 2.918393 18 H 4.225552 3.500933 4.142113 4.117952 4.003739 19 C 3.262132 3.673401 4.526740 2.851637 3.673400 20 H 3.884818 4.746684 5.559770 3.860988 4.746712 21 H 3.921607 3.226600 3.892457 2.372529 3.226539 22 O 2.068564 3.841820 4.824523 3.393434 3.340904 23 O 3.322582 3.340667 4.238356 2.491489 3.841637 11 12 13 14 15 11 H 0.000000 12 H 1.773322 0.000000 13 H 2.502037 2.500431 0.000000 14 H 4.205376 4.203873 5.018692 0.000000 15 C 3.226502 3.203209 2.128288 3.444665 0.000000 16 H 4.141955 4.118118 2.495607 4.301608 1.087350 17 C 3.706471 3.686047 3.444665 2.128287 1.461757 18 H 4.766951 4.746077 4.301607 2.495605 2.181239 19 C 4.526981 2.851800 4.819454 4.820135 4.866395 20 H 5.560069 3.861185 5.769273 5.769934 5.878911 21 H 3.892685 2.372418 4.706875 4.707550 4.942408 22 O 4.238792 2.492054 3.815414 5.125292 4.143690 23 O 4.824480 3.393488 5.124602 3.816042 4.536368 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.446012 1.087350 0.000000 19 C 5.657507 4.866615 5.657888 0.000000 20 H 6.603712 5.879126 6.604103 1.097970 0.000000 21 H 5.850704 4.942614 5.851042 1.097051 1.863351 22 O 4.763447 4.536676 5.329100 1.457217 2.083443 23 O 5.328673 4.143822 4.763798 1.457219 2.083443 21 22 23 21 H 0.000000 22 O 2.083947 0.000000 23 O 2.083949 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): 1.7599954 0.8470154 0.8156768 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8832427137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.573030075132E-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 -0.000484169 0.000001223 0.000026422 2 6 0.000553570 -0.000001740 0.000077840 3 6 0.000553504 0.000001620 0.000077774 4 6 -0.000484221 -0.000000974 0.000026320 5 1 -0.000035118 -0.000000442 0.000008213 6 1 -0.000035124 0.000000470 0.000008195 7 6 0.000343104 0.000002091 -0.000054509 8 1 0.000012160 -0.000000377 -0.000000460 9 1 0.000031923 -0.000001723 -0.000020515 10 6 0.000343848 -0.000002175 -0.000053997 11 1 0.000012385 0.000000448 -0.000000398 12 1 0.000031959 0.000001594 -0.000020323 13 1 0.000048431 0.000000383 0.000007925 14 1 0.000048462 -0.000000396 0.000007949 15 6 0.000700881 -0.000001642 0.000166857 16 1 0.000069312 0.000000607 0.000022432 17 6 0.000701107 0.000001540 0.000167004 18 1 0.000069364 -0.000000620 0.000022480 19 6 -0.000645400 0.000000012 -0.000118401 20 1 -0.000053892 0.000000008 -0.000009013 21 1 -0.000052460 -0.000000010 -0.000009770 22 8 -0.000864906 0.000000485 -0.000166172 23 8 -0.000864720 -0.000000382 -0.000165854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864906 RMS 0.000252067 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 = 0.002214377 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.01975 # 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 -1.066257 0.671688 -1.248103 2 6 0 1.615990 1.420425 0.355689 3 6 0 1.615163 -1.420505 0.357155 4 6 0 -1.066536 -0.672769 -1.247427 5 1 0 -0.572017 1.448382 -1.789855 6 1 0 -0.572625 -1.450212 -1.788406 7 6 0 0.906682 0.772098 1.506415 8 1 0 1.354868 1.139723 2.452717 9 1 0 -0.144910 1.138191 1.506354 10 6 0 0.906473 -0.770576 1.507359 11 1 0 1.354965 -1.137171 2.453920 12 1 0 -0.145215 -1.136371 1.508194 13 1 0 1.613150 -2.509380 0.377914 14 1 0 1.614692 2.509321 0.375370 15 6 0 2.202280 -0.731601 -0.632998 16 1 0 2.707553 -1.224291 -1.460233 17 6 0 2.202760 0.730156 -0.633719 18 1 0 2.708452 1.221698 -1.461383 19 6 0 -2.524538 0.000580 0.385804 20 1 0 -3.600746 0.000694 0.168387 21 1 0 -2.244876 0.001053 1.446614 22 8 0 -1.926146 -1.166040 -0.250162 23 8 0 -1.925663 1.166315 -0.251331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.213596 0.000000 3 C 3.760869 2.840930 0.000000 4 C 1.344458 3.761301 3.213300 0.000000 5 H 1.068187 3.064557 4.198085 2.244563 0.000000 6 H 2.244562 4.198539 3.064429 1.068187 2.898595 7 C 3.389681 1.499205 2.574927 3.683053 3.675501 8 H 4.447131 2.131785 3.318720 4.779058 4.669858 9 H 2.941689 2.122370 3.311411 3.422321 3.338208 10 C 3.682982 2.574926 1.499206 3.389864 4.240439 11 H 4.779044 3.318434 2.131761 4.447393 5.329913 12 H 3.422655 3.311694 2.122393 2.942313 4.211916 13 H 4.465685 3.929868 1.089075 3.632573 5.013787 14 H 3.633187 1.089074 3.929868 4.466335 3.255071 15 C 3.609835 2.439764 1.341528 3.326582 3.713134 16 H 4.228639 3.388747 2.129487 3.820107 4.243515 17 C 3.326764 1.341528 2.439763 3.610144 3.090613 18 H 3.820527 2.129487 3.388745 4.229104 3.304656 19 C 2.290550 4.377309 4.376919 2.290548 3.262202 20 H 2.979985 5.409718 5.409357 2.979983 3.886350 21 H 3.016685 4.255704 4.255308 3.016683 3.920198 22 O 2.261092 4.427593 3.602007 1.405981 3.322578 23 O 1.405983 3.602270 4.427114 2.261092 2.068569 6 7 8 9 10 6 H 0.000000 7 C 4.240619 0.000000 8 H 5.330114 1.109733 0.000000 9 H 4.211675 1.113495 1.773399 0.000000 10 C 3.675827 1.542674 2.178073 2.179174 0.000000 11 H 4.670217 2.178080 2.276895 2.885270 1.109737 12 H 3.338974 2.179162 2.884958 2.274563 1.113488 13 H 3.254595 3.541286 4.205647 4.203442 2.190543 14 H 5.014397 2.190543 2.501735 2.501064 3.541284 15 C 3.090545 2.918350 3.706966 3.685411 2.502351 16 H 3.304287 4.003711 4.767546 4.745367 3.500907 17 C 3.713498 2.502349 3.226880 3.202806 2.918351 18 H 4.243997 3.500905 4.142353 4.117780 4.003712 19 C 3.262200 3.691108 4.540878 2.865732 3.691125 20 H 3.886346 4.764692 5.574376 3.876449 4.764738 21 H 3.920197 3.245059 3.907298 2.388830 3.245012 22 O 2.068567 3.855756 4.836027 3.401122 3.356933 23 O 3.322577 3.356674 4.251408 2.502265 3.855584 11 12 13 14 15 11 H 0.000000 12 H 1.773398 0.000000 13 H 2.501883 2.500907 0.000000 14 H 4.205322 4.203764 5.018701 0.000000 15 C 3.226684 3.203011 2.128266 3.444653 0.000000 16 H 4.142183 4.117958 2.495587 4.301586 1.087365 17 C 3.706641 3.685744 3.444653 2.128265 1.461757 18 H 4.767157 4.745765 4.301585 2.495585 2.181239 19 C 4.541159 2.865937 4.839465 4.840156 4.890486 20 H 5.574717 3.876686 5.790431 5.791100 5.903693 21 H 3.907567 2.388745 4.725332 4.726017 4.963745 22 O 4.251892 2.502880 3.837403 5.141702 4.168837 23 O 4.836006 3.401219 5.141000 3.838037 4.559349 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.445989 1.087365 0.000000 19 C 5.681808 4.890711 5.682201 0.000000 20 H 6.629301 5.903912 6.629704 1.097950 0.000000 21 H 5.871779 4.963955 5.872127 1.097054 1.863397 22 O 4.789451 4.559665 5.352368 1.457233 2.083443 23 O 5.351928 4.168973 4.789813 1.457234 2.083444 21 22 23 21 H 0.000000 22 O 2.083925 0.000000 23 O 2.083926 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): 1.7624634 0.8394655 0.8081534 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4215487932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.574492552956E-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 -0.000410706 0.000001220 0.000062612 2 6 0.000492348 -0.000003413 0.000051133 3 6 0.000492186 0.000003300 0.000050995 4 6 -0.000410760 -0.000000984 0.000062511 5 1 -0.000028676 -0.000000660 0.000012034 6 1 -0.000028682 0.000000687 0.000012015 7 6 0.000278557 0.000002557 -0.000083708 8 1 0.000006420 -0.000000590 -0.000003632 9 1 0.000027257 -0.000001665 -0.000023061 10 6 0.000279321 -0.000002611 -0.000083170 11 1 0.000006666 0.000000660 -0.000003555 12 1 0.000027275 0.000001532 -0.000022855 13 1 0.000042572 0.000000496 0.000005384 14 1 0.000042618 -0.000000509 0.000005418 15 6 0.000652863 -0.000002704 0.000151281 16 1 0.000065525 0.000000805 0.000022235 17 6 0.000653163 0.000002615 0.000151472 18 1 0.000065585 -0.000000820 0.000022298 19 6 -0.000607261 -0.000000001 -0.000117188 20 1 -0.000049976 0.000000005 -0.000013361 21 1 -0.000053611 -0.000000009 -0.000008308 22 8 -0.000771433 0.000001080 -0.000125433 23 8 -0.000771250 -0.000000991 -0.000125120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771433 RMS 0.000226206 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 = 0.003049911 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.27742 # 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 -1.074587 0.671689 -1.246448 2 6 0 1.626292 1.420434 0.356574 3 6 0 1.625460 -1.420516 0.358037 4 6 0 -1.074868 -0.672765 -1.245774 5 1 0 -0.578422 1.448369 -1.786498 6 1 0 -0.579032 -1.450191 -1.785053 7 6 0 0.912205 0.772100 1.504323 8 1 0 1.356361 1.139767 2.452512 9 1 0 -0.139512 1.137860 1.499875 10 6 0 0.912013 -0.770579 1.505280 11 1 0 1.356518 -1.137190 2.453718 12 1 0 -0.139793 -1.136070 1.501771 13 1 0 1.623775 -2.509385 0.379002 14 1 0 1.625332 2.509323 0.376468 15 6 0 2.216299 -0.731602 -0.629872 16 1 0 2.724844 -1.224282 -1.455127 17 6 0 2.216787 0.730155 -0.630589 18 1 0 2.725763 1.221686 -1.456263 19 6 0 -2.537593 0.000580 0.383289 20 1 0 -3.613496 0.000695 0.164444 21 1 0 -2.259229 0.001051 1.444442 22 8 0 -1.938338 -1.166043 -0.251897 23 8 0 -1.937851 1.166319 -0.253061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.228784 0.000000 3 C 3.773850 2.840950 0.000000 4 C 1.344454 3.774290 3.228484 0.000000 5 H 1.068207 3.074785 4.205547 2.244560 0.000000 6 H 2.244559 4.206009 3.074655 1.068207 2.898560 7 C 3.394727 1.499195 2.574931 3.687700 3.675434 8 H 4.450945 2.131805 3.318779 4.782621 4.669885 9 H 2.938362 2.122511 3.311225 3.419334 3.330061 10 C 3.687645 2.574929 1.499196 3.394932 4.240393 11 H 4.782630 3.318469 2.131780 4.451244 5.329967 12 H 3.419728 3.311532 2.122535 2.939051 4.205286 13 H 4.476883 3.929883 1.089072 3.646333 5.020247 14 H 3.646961 1.089072 3.929883 4.477549 3.265055 15 C 3.630334 2.439762 1.341513 3.348817 3.728340 16 H 4.251345 3.388745 2.129487 3.845232 4.261975 17 C 3.349006 1.341514 2.439761 3.630651 3.108882 18 H 3.845670 2.129487 3.388743 4.251828 3.328374 19 C 2.290592 4.399391 4.398995 2.290590 3.262272 20 H 2.981091 5.432122 5.431756 2.981090 3.887623 21 H 3.015629 4.277310 4.276907 3.015626 3.919032 22 O 2.261073 4.445974 3.624559 1.405950 3.322577 23 O 1.405952 3.624824 4.445486 2.261073 2.068582 6 7 8 9 10 6 H 0.000000 7 C 4.240562 0.000000 8 H 5.330159 1.109737 0.000000 9 H 4.204991 1.113513 1.773459 0.000000 10 C 3.675783 1.542679 2.178100 2.178962 0.000000 11 H 4.670280 2.178108 2.276958 2.885096 1.109741 12 H 3.330889 2.178949 2.884757 2.273931 1.113505 13 H 3.264566 3.541302 4.205623 4.203324 2.190559 14 H 5.020872 2.190560 2.501597 2.501526 3.541299 15 C 3.108809 2.918316 3.707103 3.685181 2.502310 16 H 3.327985 4.003691 4.767716 4.745133 3.500887 17 C 3.728713 2.502308 3.227015 3.202694 2.918317 18 H 4.262476 3.500884 4.142523 4.117716 4.003692 19 C 3.262270 3.708513 4.554372 2.879403 3.708548 20 H 3.887619 4.782500 5.588579 3.891668 4.782566 21 H 3.919031 3.264368 3.922419 2.405953 3.264336 22 O 2.068579 3.868630 4.846197 3.407704 3.371730 23 O 3.322576 3.371444 4.262941 2.511498 3.868471 11 12 13 14 15 11 H 0.000000 12 H 1.773458 0.000000 13 H 2.501758 2.501355 0.000000 14 H 4.205269 4.203673 5.018709 0.000000 15 C 3.226803 3.202916 2.128245 3.444642 0.000000 16 H 4.142339 4.117909 2.495570 4.301567 1.087381 17 C 3.706750 3.685543 3.444642 2.128244 1.461757 18 H 4.767293 4.745566 4.301566 2.495569 2.181240 19 C 4.554701 2.879656 4.859725 4.860431 4.915493 20 H 5.588971 3.891951 5.811673 5.812357 5.929056 21 H 3.922736 2.405896 4.745015 4.745715 4.986974 22 O 4.263480 2.512173 3.858918 5.157800 4.194355 23 O 4.846203 3.407850 5.157081 3.859566 4.582691 16 17 18 19 20 16 H 0.000000 17 C 2.181240 0.000000 18 H 2.445968 1.087381 0.000000 19 C 5.707302 4.915725 5.707711 0.000000 20 H 6.655684 5.929282 6.656103 1.097934 0.000000 21 H 5.894906 4.987190 5.895268 1.097056 1.863446 22 O 4.816266 4.583016 5.376391 1.457249 2.083452 23 O 5.375933 4.194494 4.816644 1.457250 2.083452 21 22 23 21 H 0.000000 22 O 2.083901 0.000000 23 O 2.083903 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): 1.7655287 0.8321827 0.8007706 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9815095556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.575813287657E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000347962 0.000001196 0.000091825 2 6 0.000439124 -0.000005274 0.000029151 3 6 0.000438871 0.000005172 0.000028938 4 6 -0.000348022 -0.000000978 0.000091726 5 1 -0.000023319 -0.000000919 0.000015193 6 1 -0.000023326 0.000000944 0.000015175 7 6 0.000223100 0.000003126 -0.000107725 8 1 0.000001373 -0.000000817 -0.000006541 9 1 0.000023522 -0.000001678 -0.000025155 10 6 0.000223878 -0.000003139 -0.000107161 11 1 0.000001641 0.000000884 -0.000006443 12 1 0.000023519 0.000001537 -0.000024934 13 1 0.000037585 0.000000648 0.000003361 14 1 0.000037650 -0.000000662 0.000003409 15 6 0.000607866 -0.000003913 0.000138259 16 1 0.000061709 0.000001040 0.000022241 17 6 0.000608235 0.000003838 0.000138495 18 1 0.000061777 -0.000001057 0.000022319 19 6 -0.000569402 -0.000000011 -0.000114359 20 1 -0.000045691 0.000000002 -0.000016360 21 1 -0.000053831 -0.000000009 -0.000007624 22 8 -0.000689238 0.000001834 -0.000092050 23 8 -0.000689057 -0.000001765 -0.000091741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689238 RMS 0.000204012 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 = 0.004200812 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.53509 # 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 -1.082327 0.671690 -1.244017 2 6 0 1.636408 1.420441 0.357088 3 6 0 1.635568 -1.420525 0.358546 4 6 0 -1.082609 -0.672761 -1.243346 5 1 0 -0.583978 1.448355 -1.782118 6 1 0 -0.584591 -1.450170 -1.780678 7 6 0 0.917026 0.772101 1.501511 8 1 0 1.356733 1.139805 2.451762 9 1 0 -0.134790 1.137553 1.492247 10 6 0 0.916853 -0.770583 1.502482 11 1 0 1.356961 -1.137199 2.452972 12 1 0 -0.135046 -1.135795 1.494209 13 1 0 1.634128 -2.509390 0.379678 14 1 0 1.635707 2.509326 0.377158 15 6 0 2.230697 -0.731603 -0.626763 16 1 0 2.742939 -1.224274 -1.449753 17 6 0 2.231194 0.730154 -0.627473 18 1 0 2.743884 1.221675 -1.450873 19 6 0 -2.551059 0.000579 0.380619 20 1 0 -3.626459 0.000695 0.159375 21 1 0 -2.274950 0.001048 1.442363 22 8 0 -1.950361 -1.166042 -0.253243 23 8 0 -1.949871 1.166320 -0.254402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.242790 0.000000 3 C 3.785832 2.840967 0.000000 4 C 1.344451 3.786283 3.242482 0.000000 5 H 1.068229 3.083358 4.211805 2.244558 0.000000 6 H 2.244557 4.212279 3.083223 1.068229 2.898526 7 C 3.397855 1.499187 2.574933 3.690583 3.673221 8 H 4.452744 2.131815 3.318824 4.784308 4.667687 9 H 2.932916 2.122677 3.311074 3.414538 3.319614 10 C 3.690545 2.574932 1.499188 3.398085 4.238487 11 H 4.784342 3.318485 2.131787 4.453085 5.328069 12 H 3.415000 3.311410 2.122704 2.933680 4.196866 13 H 4.487179 3.929896 1.089070 3.658971 5.025644 14 H 3.659621 1.089070 3.929895 4.487867 3.273398 15 C 3.650528 2.439761 1.341502 3.370702 3.742921 16 H 4.274303 3.388746 2.129491 3.870605 4.280396 17 C 3.370900 1.341502 2.439760 3.650858 3.126374 18 H 3.871067 2.129491 3.388744 4.274810 3.351981 19 C 2.290635 4.421702 4.421297 2.290633 3.262345 20 H 2.982005 5.454589 5.454215 2.982003 3.888676 21 H 3.014755 4.300142 4.299730 3.014752 3.918081 22 O 2.261056 4.464002 3.646633 1.405925 3.322579 23 O 1.405927 3.646902 4.463501 2.261056 2.068604 6 7 8 9 10 6 H 0.000000 7 C 4.238645 0.000000 8 H 5.328251 1.109741 0.000000 9 H 4.196507 1.113534 1.773504 0.000000 10 C 3.673596 1.542684 2.178121 2.178770 0.000000 11 H 4.668123 2.178129 2.277004 2.884928 1.109745 12 H 3.320513 2.178756 2.884557 2.273349 1.113526 13 H 3.272888 3.541317 4.205604 4.203222 2.190576 14 H 5.026290 2.190576 2.501479 2.501969 3.541314 15 C 3.126293 2.918288 3.707195 3.685034 2.502276 16 H 3.351567 4.003677 4.767835 4.744989 3.500874 17 C 3.743307 2.502274 3.227102 3.202667 2.918289 18 H 4.280920 3.500871 4.142638 4.117742 4.003678 19 C 3.262342 3.725488 4.567090 2.892539 3.725544 20 H 3.888673 4.799963 5.602215 3.906500 4.800050 21 H 3.918079 3.284316 3.937610 2.423719 3.284301 22 O 2.068602 3.880395 4.854982 3.413149 3.385243 23 O 3.322579 3.384928 4.272898 2.519152 3.880249 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 2.501655 2.501782 0.000000 14 H 4.205217 4.203603 5.018716 0.000000 15 C 3.226870 3.202909 2.128225 3.444632 0.000000 16 H 4.142436 4.117953 2.495556 4.301550 1.087396 17 C 3.706809 3.685430 3.444631 2.128225 1.461757 18 H 4.767373 4.745462 4.301548 2.495555 2.181241 19 C 4.567473 2.892845 4.880137 4.880864 4.941265 20 H 5.602666 3.906835 5.832909 5.833614 5.954876 21 H 3.937984 2.423694 4.765762 4.766483 5.011877 22 O 4.273501 2.519895 3.879913 5.173550 4.220130 23 O 4.855019 3.413351 5.172808 3.880580 4.606290 16 17 18 19 20 16 H 0.000000 17 C 2.181241 0.000000 18 H 2.445949 1.087396 0.000000 19 C 5.733842 4.941506 5.734271 0.000000 20 H 6.682744 5.955111 6.683185 1.097922 0.000000 21 H 5.919878 5.012101 5.920257 1.097058 1.863501 22 O 4.843768 4.606627 5.401060 1.457267 2.083467 23 O 5.400580 4.220276 4.844166 1.457268 2.083468 21 22 23 21 H 0.000000 22 O 2.083876 0.000000 23 O 2.083878 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): 1.7691830 0.8251881 0.7935563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5647080173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.577012837261E-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 -0.000295054 0.000001161 0.000114528 2 6 0.000392743 -0.000007285 0.000011238 3 6 0.000392398 0.000007195 0.000010938 4 6 -0.000295111 -0.000000967 0.000114435 5 1 -0.000018968 -0.000001204 0.000017706 6 1 -0.000018976 0.000001226 0.000017687 7 6 0.000176141 0.000003770 -0.000126844 8 1 -0.000002940 -0.000001057 -0.000009198 9 1 0.000020642 -0.000001734 -0.000026728 10 6 0.000176934 -0.000003738 -0.000126250 11 1 -0.000002650 0.000001120 -0.000009074 12 1 0.000020610 0.000001586 -0.000026494 13 1 0.000033299 0.000000826 0.000001752 14 1 0.000033377 -0.000000839 0.000001814 15 6 0.000565790 -0.000005232 0.000127622 16 1 0.000057889 0.000001305 0.000022424 17 6 0.000566232 0.000005176 0.000127896 18 1 0.000057965 -0.000001325 0.000022521 19 6 -0.000532047 -0.000000021 -0.000110326 20 1 -0.000041152 0.000000001 -0.000018237 21 1 -0.000053288 -0.000000009 -0.000007578 22 8 -0.000617011 0.000002713 -0.000065069 23 8 -0.000616824 -0.000002668 -0.000064761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617011 RMS 0.000184952 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 = 0.005697653 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 9.79277 # 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 -1.089482 0.671690 -1.240859 2 6 0 1.646311 1.420448 0.357250 3 6 0 1.645458 -1.420534 0.358702 4 6 0 -1.089766 -0.672757 -1.240190 5 1 0 -0.588717 1.448340 -1.776779 6 1 0 -0.589333 -1.450149 -1.775345 7 6 0 0.921142 0.772103 1.498003 8 1 0 1.355996 1.139837 2.450479 9 1 0 -0.130742 1.137269 1.483510 10 6 0 0.920990 -0.770586 1.498990 11 1 0 1.356306 -1.137197 2.451693 12 1 0 -0.130968 -1.135547 1.485547 13 1 0 1.644191 -2.509394 0.379965 14 1 0 1.645801 2.509328 0.377463 15 6 0 2.245405 -0.731604 -0.623663 16 1 0 2.761744 -1.224266 -1.444115 17 6 0 2.245916 0.730154 -0.624366 18 1 0 2.762722 1.221665 -1.445214 19 6 0 -2.564831 0.000579 0.377833 20 1 0 -3.639545 0.000695 0.153329 21 1 0 -2.291824 0.001045 1.440381 22 8 0 -1.962179 -1.166040 -0.254220 23 8 0 -1.961685 1.166318 -0.255373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.255634 0.000000 3 C 3.796827 2.840982 0.000000 4 C 1.344447 3.797293 3.255315 0.000000 5 H 1.068252 3.090342 4.216901 2.244556 0.000000 6 H 2.244554 4.217391 3.090198 1.068252 2.898489 7 C 3.399126 1.499179 2.574936 3.691757 3.668947 8 H 4.452584 2.131814 3.318858 4.784171 4.663346 9 H 2.925428 2.122867 3.310956 3.407999 3.306961 10 C 3.691738 2.574934 1.499181 3.399385 4.234798 11 H 4.784234 3.318485 2.131784 4.452974 5.324293 12 H 3.408540 3.311326 2.122896 2.926279 4.186739 13 H 4.496591 3.929908 1.089068 3.670512 5.030018 14 H 3.671192 1.089068 3.929906 4.497309 3.280171 15 C 3.670373 2.439761 1.341493 3.392187 3.756871 16 H 4.297430 3.388749 2.129499 3.896136 4.298730 17 C 3.392398 1.341493 2.439760 3.670718 3.143086 18 H 3.896628 2.129499 3.388747 4.297968 3.375420 19 C 2.290678 4.444116 4.443699 2.290676 3.262422 20 H 2.982753 5.477002 5.476616 2.982752 3.889543 21 H 3.014040 4.323977 4.323552 3.014036 3.917315 22 O 2.261041 4.481631 3.668172 1.405905 3.322585 23 O 1.405908 3.668450 4.481113 2.261041 2.068636 6 7 8 9 10 6 H 0.000000 7 C 4.234943 0.000000 8 H 5.324464 1.109747 0.000000 9 H 4.186307 1.113560 1.773535 0.000000 10 C 3.669353 1.542689 2.178136 2.178598 0.000000 11 H 4.663829 2.178146 2.277035 2.884768 1.109751 12 H 3.307944 2.178581 2.884359 2.272816 1.113550 13 H 3.279633 3.541332 4.205588 4.203135 2.190591 14 H 5.030692 2.190592 2.501378 2.502397 3.541328 15 C 3.142995 2.918266 3.707249 3.684961 2.502249 16 H 3.374975 4.003669 4.767911 4.744924 3.500867 17 C 3.757274 2.502246 3.227146 3.202715 2.918267 18 H 4.299285 3.500864 4.142704 4.117848 4.003670 19 C 3.262419 3.741930 4.578936 2.905060 3.742009 20 H 3.889540 4.816958 5.615156 3.920826 4.817069 21 H 3.917312 3.304693 3.952687 2.441954 3.304697 22 O 2.068633 3.891044 4.862381 3.417470 3.397469 23 O 3.322584 3.397120 4.281279 2.525255 3.890913 11 12 13 14 15 11 H 0.000000 12 H 1.773535 0.000000 13 H 2.501571 2.502191 0.000000 14 H 4.205162 4.203555 5.018723 0.000000 15 C 3.226891 3.202982 2.128207 3.444622 0.000000 16 H 4.142483 4.118080 2.495545 4.301535 1.087411 17 C 3.706824 3.685397 3.444622 2.128206 1.461758 18 H 4.767402 4.745445 4.301533 2.495544 2.181243 19 C 4.579382 2.905425 4.900595 4.901351 4.967641 20 H 5.615675 3.921219 5.854040 5.854772 5.981022 21 H 3.953125 2.441962 4.787379 4.788128 5.038204 22 O 4.281955 2.526074 3.900346 5.188918 4.246056 23 O 4.862454 3.417735 5.188146 3.901040 4.630049 16 17 18 19 20 16 H 0.000000 17 C 2.181243 0.000000 18 H 2.445932 1.087411 0.000000 19 C 5.761262 4.967894 5.761716 0.000000 20 H 6.710355 5.981268 6.710822 1.097913 0.000000 21 H 5.946449 5.038438 5.946848 1.097060 1.863560 22 O 4.871826 4.630402 5.426259 1.457285 2.083489 23 O 5.425752 4.246210 4.872249 1.457287 2.083489 21 22 23 21 H 0.000000 22 O 2.083849 0.000000 23 O 2.083851 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): 1.7734035 0.8184919 0.7865308 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1718491000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.578108268792E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 -0.000251038 0.000001117 0.000131136 2 6 0.000352262 -0.000009379 -0.000003122 3 6 0.000351835 0.000009304 -0.000003511 4 6 -0.000251103 -0.000000956 0.000131050 5 1 -0.000015528 -0.000001494 0.000019578 6 1 -0.000015535 0.000001514 0.000019560 7 6 0.000137050 0.000004450 -0.000141324 8 1 -0.000006509 -0.000001300 -0.000011587 9 1 0.000018507 -0.000001809 -0.000027748 10 6 0.000137851 -0.000004366 -0.000140703 11 1 -0.000006195 0.000001358 -0.000011432 12 1 0.000018442 0.000001655 -0.000027503 13 1 0.000029586 0.000001019 0.000000485 14 1 0.000029680 -0.000001032 0.000000562 15 6 0.000526363 -0.000006619 0.000119077 16 1 0.000054077 0.000001586 0.000022733 17 6 0.000526880 0.000006584 0.000119398 18 1 0.000054157 -0.000001611 0.000022850 19 6 -0.000495390 -0.000000030 -0.000105414 20 1 -0.000036511 -0.000000001 -0.000019200 21 1 -0.000052115 -0.000000009 -0.000007992 22 8 -0.000553476 0.000003649 -0.000043595 23 8 -0.000553290 -0.000003629 -0.000043296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553476 RMS 0.000168499 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 = 0.007534747 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.05046 # 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 -1.096090 0.671690 -1.237045 2 6 0 1.655982 1.420453 0.357089 3 6 0 1.655114 -1.420540 0.358532 4 6 0 -1.096376 -0.672753 -1.236379 5 1 0 -0.592709 1.448324 -1.770582 6 1 0 -0.593329 -1.450126 -1.769152 7 6 0 0.924581 0.772105 1.493845 8 1 0 1.354206 1.139863 2.448690 9 1 0 -0.127332 1.137007 1.473744 10 6 0 0.924453 -0.770588 1.494850 11 1 0 1.354609 -1.137186 2.449907 12 1 0 -0.127528 -1.135323 1.475869 13 1 0 1.653955 -2.509397 0.379893 14 1 0 1.655603 2.509330 0.377415 15 6 0 2.260359 -0.731605 -0.620565 16 1 0 2.781156 -1.224259 -1.438219 17 6 0 2.260886 0.730153 -0.621257 18 1 0 2.782174 1.221656 -1.439291 19 6 0 -2.578803 0.000577 0.374967 20 1 0 -3.652668 0.000694 0.146470 21 1 0 -2.309624 0.001042 1.438493 22 8 0 -1.973767 -1.166037 -0.254858 23 8 0 -1.973269 1.166315 -0.256005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.267387 0.000000 3 C 3.806890 2.840994 0.000000 4 C 1.344443 3.807378 3.267050 0.000000 5 H 1.068276 3.095864 4.220926 2.244553 0.000000 6 H 2.244551 4.221437 3.095708 1.068276 2.898450 7 C 3.398670 1.499172 2.574938 3.691341 3.662776 8 H 4.450593 2.131805 3.318881 4.782327 4.657025 9 H 2.916057 2.123080 3.310870 3.399859 3.292286 10 C 3.691342 2.574936 1.499174 3.398960 4.229467 11 H 4.782423 3.318468 2.131771 4.451037 5.318781 12 H 3.400487 3.311280 2.123112 2.917006 4.175053 13 H 4.505169 3.929917 1.089067 3.681021 5.033448 14 H 3.681741 1.089067 3.929916 4.505926 3.285503 15 C 3.689856 2.439761 1.341486 3.413262 3.770229 16 H 4.320664 3.388754 2.129510 3.921754 4.316959 17 C 3.413488 1.341486 2.439760 3.690220 3.159070 18 H 3.922283 2.129510 3.388751 4.321239 3.398672 19 C 2.290723 4.466517 4.466083 2.290720 3.262502 20 H 2.983360 5.499258 5.498857 2.983359 3.890253 21 H 3.013459 4.348585 4.348144 3.013454 3.916705 22 O 2.261028 4.498832 3.689145 1.405890 3.322592 23 O 1.405893 3.689435 4.498292 2.261027 2.068675 6 7 8 9 10 6 H 0.000000 7 C 4.229600 0.000000 8 H 5.318941 1.109753 0.000000 9 H 4.174541 1.113589 1.773551 0.000000 10 C 3.663215 1.542693 2.178146 2.178444 0.000000 11 H 4.657559 2.178157 2.277049 2.884614 1.109758 12 H 3.293362 2.178426 2.884162 2.272332 1.113578 13 H 3.284925 3.541345 4.205575 4.203065 2.190606 14 H 5.034157 2.190607 2.501291 2.502811 3.541342 15 C 3.158965 2.918249 3.707267 3.684958 2.502228 16 H 3.398188 4.003666 4.767947 4.744936 3.500865 17 C 3.770653 2.502225 3.227151 3.202834 2.918251 18 H 4.317552 3.500862 4.142726 4.118029 4.003667 19 C 3.262499 3.757771 4.589865 2.916932 3.757877 20 H 3.890250 4.833395 5.627318 3.934572 4.833533 21 H 3.916701 3.325310 3.967501 2.460499 3.325333 22 O 2.068672 3.900612 4.868444 3.420730 3.408450 23 O 3.322591 3.408065 4.288142 2.529895 3.900497 11 12 13 14 15 11 H 0.000000 12 H 1.773551 0.000000 13 H 2.501505 2.502583 0.000000 14 H 4.205104 4.203529 5.018728 0.000000 15 C 3.226868 3.203128 2.128189 3.444613 0.000000 16 H 4.142481 4.118284 2.495535 4.301521 1.087426 17 C 3.706797 3.685440 3.444612 2.128188 1.461759 18 H 4.767383 4.745512 4.301520 2.495534 2.181246 19 C 4.590383 2.917363 4.920999 4.921792 4.994464 20 H 5.627914 3.935028 5.874971 5.875740 6.007370 21 H 3.968012 2.460542 4.809666 4.810448 5.065692 22 O 4.288900 2.530801 3.920190 5.203884 4.272036 23 O 4.868556 3.421064 5.203073 3.920920 4.653881 16 17 18 19 20 16 H 0.000000 17 C 2.181246 0.000000 18 H 2.445916 1.087426 0.000000 19 C 5.789390 4.994731 5.789874 0.000000 20 H 6.738386 6.007631 6.738886 1.097905 0.000000 21 H 5.974352 5.065938 5.974776 1.097062 1.863623 22 O 4.900309 4.654253 5.451874 1.457304 2.083515 23 O 5.451333 4.272202 4.900762 1.457306 2.083516 21 22 23 21 H 0.000000 22 O 2.083821 0.000000 23 O 2.083822 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): 1.7781532 0.8120919 0.7797047 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8026146862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.579113255257E-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 -0.000214964 0.000001064 0.000142044 2 6 0.000316887 -0.000011478 -0.000014332 3 6 0.000316370 0.000011424 -0.000014823 4 6 -0.000215025 -0.000000943 0.000141975 5 1 -0.000012888 -0.000001769 0.000020817 6 1 -0.000012896 0.000001783 0.000020800 7 6 0.000105173 0.000005125 -0.000151408 8 1 -0.000009335 -0.000001539 -0.000013675 9 1 0.000016997 -0.000001884 -0.000028210 10 6 0.000105971 -0.000004981 -0.000150767 11 1 -0.000008999 0.000001589 -0.000013486 12 1 0.000016894 0.000001722 -0.000027956 13 1 0.000026355 0.000001216 -0.000000496 14 1 0.000026463 -0.000001228 -0.000000404 15 6 0.000489214 -0.000008027 0.000112285 16 1 0.000050273 0.000001873 0.000023099 17 6 0.000489802 0.000008015 0.000112648 18 1 0.000050355 -0.000001904 0.000023239 19 6 -0.000459573 -0.000000037 -0.000099863 20 1 -0.000031933 -0.000000002 -0.000019433 21 1 -0.000050416 -0.000000009 -0.000008669 22 8 -0.000497458 0.000004560 -0.000026834 23 8 -0.000497267 -0.000004572 -0.000026551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497458 RMS 0.000154145 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 = 0.009652589 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.30816 # 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 -1.102213 0.671689 -1.232669 2 6 0 1.665420 1.420458 0.356642 3 6 0 1.664530 -1.420546 0.358072 4 6 0 -1.102500 -0.672749 -1.232005 5 1 0 -0.596060 1.448305 -1.763653 6 1 0 -0.596683 -1.450103 -1.762229 7 6 0 0.927398 0.772107 1.489100 8 1 0 1.351460 1.139882 2.446430 9 1 0 -0.124502 1.136770 1.463063 10 6 0 0.927295 -0.770590 1.490125 11 1 0 1.351966 -1.137163 2.447652 12 1 0 -0.124666 -1.135126 1.465287 13 1 0 1.663416 -2.509400 0.379501 14 1 0 1.665112 2.509332 0.377053 15 6 0 2.275501 -0.731606 -0.617453 16 1 0 2.801075 -1.224253 -1.432069 17 6 0 2.276047 0.730154 -0.618132 18 1 0 2.802140 1.221649 -1.433109 19 6 0 -2.592882 0.000576 0.372052 20 1 0 -3.665754 0.000693 0.138965 21 1 0 -2.328127 0.001039 1.436690 22 8 0 -1.985113 -1.166032 -0.255192 23 8 0 -1.984610 1.166310 -0.256334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.278163 0.000000 3 C 3.816119 2.841004 0.000000 4 C 1.344438 3.816634 3.277804 0.000000 5 H 1.068301 3.100116 4.224013 2.244549 0.000000 6 H 2.244548 4.224553 3.099941 1.068301 2.898409 7 C 3.396679 1.499166 2.574940 3.689513 3.654938 8 H 4.446963 2.131785 3.318892 4.778957 4.648953 9 H 2.905028 2.123315 3.310817 3.390314 3.275839 10 C 3.689535 2.574938 1.499167 3.397003 4.222698 11 H 4.779090 3.318434 2.131747 4.447466 5.311736 12 H 3.391038 3.311270 2.123349 2.906086 4.162017 13 H 4.512994 3.929925 1.089066 3.690600 5.036047 14 H 3.691372 1.089065 3.929924 4.513799 3.289575 15 C 3.708999 2.439762 1.341481 3.433952 3.783074 16 H 4.343962 3.388760 2.129522 3.947414 4.335094 17 C 3.434197 1.341481 2.439761 3.709387 3.174422 18 H 3.947987 2.129523 3.388757 4.344582 3.421753 19 C 2.290768 4.488813 4.488357 2.290765 3.262584 20 H 2.983849 5.521279 5.520856 2.983848 3.890829 21 H 3.012991 4.373748 4.373287 3.012986 3.916227 22 O 2.261016 4.515602 3.709551 1.405879 3.322602 23 O 1.405882 3.709858 4.515035 2.261015 2.068721 6 7 8 9 10 6 H 0.000000 7 C 4.222817 0.000000 8 H 5.311883 1.109760 0.000000 9 H 4.161415 1.113620 1.773551 0.000000 10 C 3.655414 1.542697 2.178151 2.178309 0.000000 11 H 4.649544 2.178162 2.277046 2.884467 1.109766 12 H 3.277021 2.178289 2.883965 2.271898 1.113609 13 H 3.288945 3.541359 4.205565 4.203012 2.190621 14 H 5.036802 2.190622 2.501218 2.503211 3.541355 15 C 3.174301 2.918236 3.707249 3.685022 2.502211 16 H 3.421224 4.003666 4.767942 4.745020 3.500868 17 C 3.783524 2.502208 3.227117 3.203021 2.918238 18 H 4.335733 3.500865 4.142702 4.118282 4.003668 19 C 3.262581 3.772986 4.599880 2.928164 3.773119 20 H 3.890828 4.849225 5.638669 3.947705 4.849392 21 H 3.916222 3.346002 3.981947 2.479223 3.346048 22 O 2.068717 3.909176 4.873266 3.423036 3.418278 23 O 3.322601 3.417854 4.293599 2.533219 3.909077 11 12 13 14 15 11 H 0.000000 12 H 1.773552 0.000000 13 H 2.501456 2.502957 0.000000 14 H 4.205041 4.203527 5.018733 0.000000 15 C 3.226803 3.203347 2.128171 3.444604 0.000000 16 H 4.142430 4.118564 2.495527 4.301510 1.087441 17 C 3.706728 3.685556 3.444604 2.128171 1.461760 18 H 4.767316 4.745659 4.301508 2.495525 2.181249 19 C 4.600478 2.928664 4.941266 4.942105 5.021590 20 H 5.639350 3.948230 5.895632 5.896447 6.033816 21 H 3.982541 2.479301 4.832429 4.833252 5.094081 22 O 4.294450 2.534219 3.939446 5.218446 4.297998 23 O 4.873425 3.423445 5.217588 3.940224 4.677717 16 17 18 19 20 16 H 0.000000 17 C 2.181250 0.000000 18 H 2.445902 1.087441 0.000000 19 C 5.818061 5.021874 5.818581 0.000000 20 H 6.766720 6.034095 6.767259 1.097899 0.000000 21 H 6.003318 5.094342 6.003772 1.097064 1.863689 22 O 4.929099 4.678112 5.477800 1.457324 2.083545 23 O 5.477218 4.298177 4.929588 1.457326 2.083546 21 22 23 21 H 0.000000 22 O 2.083790 0.000000 23 O 2.083792 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): 1.7833832 0.8059727 0.7730779 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4556358269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.580038309408E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-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 -0.000185844 0.000001005 0.000147674 2 6 0.000285896 -0.000013504 -0.000022737 3 6 0.000285299 0.000013471 -0.000023335 4 6 -0.000185910 -0.000000934 0.000147613 5 1 -0.000010933 -0.000002003 0.000021433 6 1 -0.000010939 0.000002015 0.000021419 7 6 0.000079851 0.000005759 -0.000157328 8 1 -0.000011434 -0.000001762 -0.000015422 9 1 0.000015988 -0.000001945 -0.000028124 10 6 0.000080634 -0.000005549 -0.000156676 11 1 -0.000011079 0.000001803 -0.000015195 12 1 0.000015842 0.000001777 -0.000027864 13 1 0.000023531 0.000001407 -0.000001230 14 1 0.000023652 -0.000001419 -0.000001121 15 6 0.000453923 -0.000009398 0.000106858 16 1 0.000046476 0.000002150 0.000023453 17 6 0.000454585 0.000009415 0.000107268 18 1 0.000046559 -0.000002187 0.000023616 19 6 -0.000424665 -0.000000042 -0.000093833 20 1 -0.000027567 -0.000000002 -0.000019084 21 1 -0.000048262 -0.000000008 -0.000009431 22 8 -0.000447896 0.000005368 -0.000014101 23 8 -0.000447706 -0.000005415 -0.000013851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454585 RMS 0.000141422 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 = 0.011984732 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 10.56587 # 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 -1.107935 0.671687 -1.227837 2 6 0 1.674635 1.420463 0.355952 3 6 0 1.673719 -1.420550 0.357365 4 6 0 -1.108224 -0.672746 -1.227174 5 1 0 -0.598901 1.448285 -1.756141 6 1 0 -0.599529 -1.450080 -1.754720 7 6 0 0.929669 0.772109 1.483845 8 1 0 1.347886 1.139894 2.443749 9 1 0 -0.122168 1.136557 1.451602 10 6 0 0.929592 -0.770591 1.484891 11 1 0 1.348507 -1.137130 2.444975 12 1 0 -0.122299 -1.134955 1.453935 13 1 0 1.672588 -2.509402 0.378828 14 1 0 1.674344 2.509334 0.376418 15 6 0 2.290782 -0.731607 -0.614310 16 1 0 2.821403 -1.224247 -1.425670 17 6 0 2.291352 0.730155 -0.614974 18 1 0 2.822524 1.221643 -1.426672 19 6 0 -2.606990 0.000575 0.369119 20 1 0 -3.678745 0.000692 0.130977 21 1 0 -2.347124 0.001036 1.434963 22 8 0 -1.996223 -1.166027 -0.255267 23 8 0 -1.995715 1.166303 -0.256403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.288121 0.000000 3 C 3.824646 2.841013 0.000000 4 C 1.344433 3.825195 3.287732 0.000000 5 H 1.068327 3.103333 4.226336 2.244546 0.000000 6 H 2.244544 4.226910 3.103133 1.068327 2.898365 7 C 3.393395 1.499160 2.574941 3.686494 3.645716 8 H 4.441938 2.131755 3.318891 4.774288 4.639414 9 H 2.892617 2.123571 3.310795 3.379605 3.257923 10 C 3.686539 2.574939 1.499162 3.393754 4.214734 11 H 4.774460 3.318381 2.131714 4.442506 5.303408 12 H 3.380434 3.311298 2.123608 2.893793 4.147875 13 H 4.520178 3.929932 1.089064 3.699387 5.037960 14 H 3.700224 1.089064 3.929930 4.521043 3.292610 15 C 3.727858 2.439764 1.341477 3.454318 3.795521 16 H 4.367310 3.388767 2.129537 3.973100 4.353173 17 C 3.454586 1.341477 2.439763 3.728275 3.189284 18 H 3.973725 2.129537 3.388764 4.367985 3.444716 19 C 2.290813 4.510938 4.510455 2.290810 3.262669 20 H 2.984238 5.543017 5.542567 2.984237 3.891295 21 H 3.012618 4.399270 4.398784 3.012612 3.915859 22 O 2.261005 4.531966 3.729420 1.405871 3.322613 23 O 1.405874 3.729751 4.531365 2.261004 2.068771 6 7 8 9 10 6 H 0.000000 7 C 4.214840 0.000000 8 H 5.303540 1.109769 0.000000 9 H 4.147176 1.113653 1.773535 0.000000 10 C 3.646230 1.542701 2.178149 2.178193 0.000000 11 H 4.640066 2.178162 2.277024 2.884324 1.109775 12 H 3.259221 2.178170 2.883767 2.271514 1.113640 13 H 3.291915 3.541371 4.205555 4.202977 2.190635 14 H 5.038771 2.190636 2.501159 2.503596 3.541367 15 C 3.189144 2.918227 3.707194 3.685154 2.502199 16 H 3.444132 4.003670 4.767894 4.745177 3.500874 17 C 3.796003 2.502195 3.227041 3.203276 2.918228 18 H 4.353867 3.500870 4.142632 4.118606 4.003672 19 C 3.262666 3.787589 4.609033 2.938803 3.787751 20 H 3.891293 4.864444 5.649223 3.960238 4.864641 21 H 3.915853 3.366647 3.995966 2.498022 3.366715 22 O 2.068768 3.916852 4.876990 3.424526 3.427086 23 O 3.322612 3.426619 4.297812 2.535418 3.916770 11 12 13 14 15 11 H 0.000000 12 H 1.773537 0.000000 13 H 2.501424 2.503314 0.000000 14 H 4.204973 4.203548 5.018737 0.000000 15 C 3.226693 3.203636 2.128154 3.444596 0.000000 16 H 4.142331 4.118917 2.495519 4.301499 1.087455 17 C 3.706614 3.685746 3.444596 2.128153 1.461762 18 H 4.767199 4.745886 4.301497 2.495517 2.181254 19 C 4.609718 2.939378 4.961337 4.962232 5.048900 20 H 5.649999 3.960836 5.915976 5.916848 6.060278 21 H 3.996653 2.498136 4.855492 4.856365 5.123129 22 O 4.298763 2.536520 3.958145 5.232626 4.323892 23 O 4.877199 3.425016 5.231709 3.958981 4.701512 16 17 18 19 20 16 H 0.000000 17 C 2.181254 0.000000 18 H 2.445890 1.087455 0.000000 19 C 5.847128 5.049205 5.847691 0.000000 20 H 6.795259 6.060579 6.795844 1.097894 0.000000 21 H 6.033093 5.123408 6.033581 1.097067 1.863758 22 O 4.958100 4.701935 5.503951 1.457345 2.083578 23 O 5.503321 4.324088 4.958631 1.457346 2.083580 21 22 23 21 H 0.000000 22 O 2.083758 0.000000 23 O 2.083760 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): 1.7890350 0.8001067 0.7666395 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1285743509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.580891146112E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000162722 0.000000939 0.000148453 2 6 0.000258651 -0.000015376 -0.000028634 3 6 0.000257978 0.000015370 -0.000029352 4 6 -0.000162792 -0.000000931 0.000148418 5 1 -0.000009546 -0.000002183 0.000021451 6 1 -0.000009553 0.000002187 0.000021440 7 6 0.000060420 0.000006315 -0.000159319 8 1 -0.000012836 -0.000001959 -0.000016795 9 1 0.000015362 -0.000001981 -0.000027517 10 6 0.000061167 -0.000006041 -0.000158661 11 1 -0.000012467 0.000001989 -0.000016531 12 1 0.000015170 0.000001811 -0.000027258 13 1 0.000021053 0.000001586 -0.000001755 14 1 0.000021186 -0.000001595 -0.000001626 15 6 0.000420091 -0.000010679 0.000102430 16 1 0.000042681 0.000002405 0.000023723 17 6 0.000420821 0.000010725 0.000102878 18 1 0.000042761 -0.000002450 0.000023911 19 6 -0.000390683 -0.000000044 -0.000087414 20 1 -0.000023527 -0.000000004 -0.000018275 21 1 -0.000045710 -0.000000007 -0.000010125 22 8 -0.000403845 0.000006019 -0.000004825 23 8 -0.000403660 -0.000006097 -0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420821 RMS 0.000129923 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 = 0.014440960 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 10.82361 # 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 -1.113359 0.671685 -1.222665 2 6 0 1.683654 1.420467 0.355067 3 6 0 1.682706 -1.420552 0.356459 4 6 0 -1.113651 -0.672744 -1.222004 5 1 0 -0.601385 1.448261 -1.748204 6 1 0 -0.602017 -1.450056 -1.746785 7 6 0 0.931490 0.772113 1.478164 8 1 0 1.343636 1.139897 2.440703 9 1 0 -0.120231 1.136370 1.439510 10 6 0 0.931441 -0.770591 1.479233 11 1 0 1.344381 -1.137084 2.441932 12 1 0 -0.120328 -1.134809 1.441963 13 1 0 1.681497 -2.509404 0.377921 14 1 0 1.683325 2.509337 0.375559 15 6 0 2.306169 -0.731608 -0.611115 16 1 0 2.842056 -1.224242 -1.419030 17 6 0 2.306767 0.730157 -0.611761 18 1 0 2.843242 1.221638 -1.419987 19 6 0 -2.621064 0.000573 0.366191 20 1 0 -3.691604 0.000690 0.122667 21 1 0 -2.366423 0.001034 1.433298 22 8 0 -2.007118 -1.166022 -0.255129 23 8 0 -2.006604 1.166296 -0.256261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.297452 0.000000 3 C 3.832632 2.841020 0.000000 4 C 1.344429 3.833223 3.297025 0.000000 5 H 1.068354 3.105788 4.228093 2.244541 0.000000 6 H 2.244539 4.228709 3.105555 1.068353 2.898318 7 C 3.389096 1.499154 2.574942 3.682543 3.635428 8 H 4.435799 2.131715 3.318876 4.768579 4.628729 9 H 2.879134 2.123847 3.310805 3.368001 3.238874 10 C 3.682611 2.574939 1.499156 3.389492 4.205854 11 H 4.768794 3.318310 2.131669 4.436435 5.294077 12 H 3.368942 3.311364 2.123888 2.880436 4.132896 13 H 4.526855 3.929938 1.089063 3.707551 5.039352 14 H 3.708467 1.089063 3.929936 4.527794 3.294867 15 C 3.746518 2.439766 1.341474 3.474453 3.807712 16 H 4.390718 3.388775 2.129552 3.998823 4.371260 17 C 3.474749 1.341474 2.439764 3.746970 3.203830 18 H 3.999509 2.129552 3.388772 4.391456 3.467642 19 C 2.290858 4.532860 4.532342 2.290854 3.262755 20 H 2.984544 5.564457 5.563974 2.984543 3.891667 21 H 3.012322 4.424985 4.424470 3.012315 3.915582 22 O 2.260995 4.547973 3.748816 1.405864 3.322624 23 O 1.405868 3.749177 4.547331 2.260994 2.068825 6 7 8 9 10 6 H 0.000000 7 C 4.205946 0.000000 8 H 5.294194 1.109779 0.000000 9 H 4.132094 1.113685 1.773501 0.000000 10 C 3.635982 1.542704 2.178140 2.178094 0.000000 11 H 4.629446 2.178155 2.276982 2.884186 1.109786 12 H 3.240296 2.178068 2.883568 2.271180 1.113671 13 H 3.294091 3.541383 4.205546 4.202958 2.190648 14 H 5.040231 2.190650 2.501115 2.503966 3.541378 15 C 3.203664 2.918220 3.707100 3.685352 2.502189 16 H 3.466995 4.003677 4.767803 4.745406 3.500882 17 C 3.808233 2.502185 3.226924 3.203597 2.918222 18 H 4.372020 3.500878 4.142514 4.119000 4.003678 19 C 3.262751 3.801631 4.617414 2.948935 3.801822 20 H 3.891666 4.879085 5.659040 3.972223 4.879313 21 H 3.915574 3.387152 4.009540 2.516824 3.387244 22 O 2.068821 3.923785 4.879787 3.425369 3.435041 23 O 3.322624 3.434531 4.300979 2.536718 3.923720 11 12 13 14 15 11 H 0.000000 12 H 1.773504 0.000000 13 H 2.501409 2.503651 0.000000 14 H 4.204899 4.203592 5.018742 0.000000 15 C 3.226537 3.203996 2.128137 3.444588 0.000000 16 H 4.142179 4.119344 2.495510 4.301490 1.087469 17 C 3.706455 3.686010 3.444587 2.128136 1.461765 18 H 4.767030 4.746193 4.301488 2.495508 2.181259 19 C 4.618194 2.949586 4.981180 4.982143 5.076302 20 H 5.659918 3.972897 5.935988 5.936930 6.086706 21 H 4.010326 2.516973 4.878706 4.879637 5.152621 22 O 4.302036 2.537926 3.976343 5.246466 4.349699 23 O 4.880051 3.425942 5.245478 3.977252 4.725248 16 17 18 19 20 16 H 0.000000 17 C 2.181259 0.000000 18 H 2.445880 1.087469 0.000000 19 C 5.876467 5.076632 5.877080 0.000000 20 H 6.823929 6.087032 6.824567 1.097889 0.000000 21 H 6.063442 5.152920 6.063969 1.097069 1.863830 22 O 4.987238 4.725704 5.530262 1.457365 2.083613 23 O 5.529575 4.349915 4.987818 1.457367 2.083615 21 22 23 21 H 0.000000 22 O 2.083724 0.000000 23 O 2.083726 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): 1.7950429 0.7944564 0.7603700 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8182827930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.581677143249E-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 -0.000144663 0.000000870 0.000144869 2 6 0.000234583 -0.000017037 -0.000032303 3 6 0.000233832 0.000017062 -0.000033143 4 6 -0.000144726 -0.000000930 0.000144868 5 1 -0.000008620 -0.000002296 0.000020906 6 1 -0.000008625 0.000002293 0.000020903 7 6 0.000046198 0.000006770 -0.000157637 8 1 -0.000013584 -0.000002123 -0.000017770 9 1 0.000015012 -0.000001986 -0.000026433 10 6 0.000046894 -0.000006432 -0.000156999 11 1 -0.000013210 0.000002139 -0.000017472 12 1 0.000014776 0.000001817 -0.000026181 13 1 0.000018869 0.000001745 -0.000002096 14 1 0.000019015 -0.000001752 -0.000001947 15 6 0.000387342 -0.000011837 0.000098637 16 1 0.000038885 0.000002629 0.000023851 17 6 0.000388132 0.000011915 0.000099123 18 1 0.000038961 -0.000002682 0.000024064 19 6 -0.000357598 -0.000000046 -0.000080674 20 1 -0.000019899 -0.000000004 -0.000017106 21 1 -0.000042806 -0.000000005 -0.000010634 22 8 -0.000364474 0.000006462 0.000001511 23 8 -0.000364294 -0.000006574 0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388132 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 = 0.017020113 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.08135 # 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 -1.118601 0.671680 -1.217275 2 6 0 1.692515 1.420471 0.354038 3 6 0 1.691528 -1.420554 0.355405 4 6 0 -1.118895 -0.672744 -1.216613 5 1 0 -0.603676 1.448235 -1.740009 6 1 0 -0.604312 -1.450034 -1.738590 7 6 0 0.932970 0.772116 1.472149 8 1 0 1.338876 1.139890 2.437354 9 1 0 -0.118578 1.136208 1.426941 10 6 0 0.932949 -0.770591 1.473241 11 1 0 1.339751 -1.137028 2.438585 12 1 0 -0.118645 -1.134688 1.429521 13 1 0 1.690182 -2.509405 0.376829 14 1 0 1.692095 2.509341 0.374524 15 6 0 2.321639 -0.731608 -0.607850 16 1 0 2.862959 -1.224237 -1.412155 17 6 0 2.322268 0.730160 -0.608472 18 1 0 2.864219 1.221636 -1.413059 19 6 0 -2.635061 0.000571 0.363292 20 1 0 -3.704312 0.000688 0.114186 21 1 0 -2.385852 0.001032 1.431683 22 8 0 -2.017831 -1.166018 -0.254827 23 8 0 -2.017311 1.166288 -0.255956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.306370 0.000000 3 C 3.840259 2.841025 0.000000 4 C 1.344425 3.840901 3.305895 0.000000 5 H 1.068380 3.107780 4.229499 2.244537 0.000000 6 H 2.244535 4.230167 3.107502 1.068380 2.898270 7 C 3.384085 1.499148 2.574943 3.677936 3.624414 8 H 4.428851 2.131664 3.318848 4.762117 4.617244 9 H 2.864909 2.124143 3.310847 3.355789 3.219045 10 C 3.678026 2.574939 1.499150 3.384517 4.196353 11 H 4.762376 3.318220 2.131613 4.429557 5.284045 12 H 3.356844 3.311465 2.124187 2.866342 4.117361 13 H 4.533181 3.929943 1.089063 3.715279 5.040406 14 H 3.716292 1.089062 3.929941 4.534209 3.296628 15 C 3.765085 2.439768 1.341471 3.494472 3.819812 16 H 4.414216 3.388784 2.129567 4.024618 4.389436 17 C 3.494802 1.341471 2.439767 3.765579 3.218253 18 H 4.025374 2.129567 3.388780 4.415027 3.490636 19 C 2.290901 4.554571 4.554013 2.290897 3.262841 20 H 2.984781 5.585612 5.585088 2.984781 3.891963 21 H 3.012087 4.450753 4.450204 3.012080 3.915377 22 O 2.260985 4.563695 3.767826 1.405858 3.322637 23 O 1.405862 3.768224 4.563003 2.260984 2.068882 6 7 8 9 10 6 H 0.000000 7 C 4.196431 0.000000 8 H 5.284146 1.109792 0.000000 9 H 4.116451 1.113715 1.773449 0.000000 10 C 3.625006 1.542708 2.178125 2.178012 0.000000 11 H 4.618024 2.178142 2.276919 2.884051 1.109799 12 H 3.220596 2.177984 2.883366 2.270898 1.113700 13 H 3.295750 3.541395 4.205536 4.202957 2.190661 14 H 5.041368 2.190662 2.501085 2.504319 3.541389 15 C 3.218059 2.918215 3.706965 3.685617 2.502182 16 H 3.489916 4.003685 4.767666 4.745706 3.500891 17 C 3.820378 2.502178 3.226763 3.203984 2.918217 18 H 4.390273 3.500888 4.142346 4.119463 4.003686 19 C 3.262837 3.815193 4.625144 2.958667 3.815413 20 H 3.891963 4.893215 5.668212 3.983744 4.893474 21 H 3.915368 3.407461 4.022682 2.535582 3.407575 22 O 2.068877 3.930144 4.881857 3.425748 3.442336 23 O 3.322636 3.441784 4.303325 2.537367 3.930096 11 12 13 14 15 11 H 0.000000 12 H 1.773453 0.000000 13 H 2.501411 2.503970 0.000000 14 H 4.204819 4.203658 5.018746 0.000000 15 C 3.226334 3.204425 2.128119 3.444580 0.000000 16 H 4.141976 4.119842 2.495501 4.301481 1.087482 17 C 3.706250 3.686344 3.444580 2.128118 1.461768 18 H 4.766808 4.746578 4.301479 2.495498 2.181265 19 C 4.626025 2.959393 5.000789 5.001833 5.103732 20 H 5.669198 3.984494 5.955679 5.956704 6.113074 21 H 4.023574 2.535763 4.901945 4.902943 5.182367 22 O 4.304493 2.538683 3.994125 5.260028 4.375424 23 O 4.882180 3.426405 5.258958 3.995121 4.748929 16 17 18 19 20 16 H 0.000000 17 C 2.181265 0.000000 18 H 2.445873 1.087483 0.000000 19 C 5.905979 5.104091 5.906649 0.000000 20 H 6.852679 6.113431 6.853378 1.097885 0.000000 21 H 6.094154 5.182689 6.094725 1.097071 1.863903 22 O 5.016464 4.749422 5.556690 1.457386 2.083649 23 O 5.555937 4.375663 5.017100 1.457387 2.083651 21 22 23 21 H 0.000000 22 O 2.083689 0.000000 23 O 2.083691 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): 1.8013363 0.7889771 0.7542431 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5210075958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.582399863272E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-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 -0.000130758 0.000000798 0.000137476 2 6 0.000213156 -0.000018438 -0.000034004 3 6 0.000212351 0.000018495 -0.000034978 4 6 -0.000130823 -0.000000937 0.000137508 5 1 -0.000008049 -0.000002335 0.000019854 6 1 -0.000008055 0.000002324 0.000019859 7 6 0.000036486 0.000007110 -0.000152614 8 1 -0.000013743 -0.000002247 -0.000018343 9 1 0.000014848 -0.000001961 -0.000024929 10 6 0.000037095 -0.000006708 -0.000152008 11 1 -0.000013370 0.000002249 -0.000018014 12 1 0.000014568 0.000001799 -0.000024689 13 1 0.000016938 0.000001881 -0.000002277 14 1 0.000017092 -0.000001883 -0.000002108 15 6 0.000355373 -0.000012832 0.000095160 16 1 0.000035092 0.000002813 0.000023789 17 6 0.000356226 0.000012942 0.000095678 18 1 0.000035162 -0.000002875 0.000024027 19 6 -0.000325385 -0.000000043 -0.000073645 20 1 -0.000016728 -0.000000005 -0.000015660 21 1 -0.000039600 -0.000000003 -0.000010880 22 8 -0.000329020 0.000006678 0.000005367 23 8 -0.000328855 -0.000006821 0.000005428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356226 RMS 0.000109310 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 = 0.019764513 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.33911 # 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 -1.123782 0.671675 -1.211787 2 6 0 1.701267 1.420476 0.352919 3 6 0 1.700234 -1.420554 0.354253 4 6 0 -1.124079 -0.672746 -1.211124 5 1 0 -0.605943 1.448205 -1.731724 6 1 0 -0.606584 -1.450014 -1.730301 7 6 0 0.934225 0.772121 1.465892 8 1 0 1.333776 1.139873 2.433769 9 1 0 -0.117094 1.136073 1.414048 10 6 0 0.934230 -0.770589 1.467007 11 1 0 1.334787 -1.136960 2.435001 12 1 0 -0.117133 -1.134589 1.416761 13 1 0 1.698692 -2.509405 0.375601 14 1 0 1.700705 2.509345 0.373365 15 6 0 2.337178 -0.731607 -0.604493 16 1 0 2.884049 -1.224232 -1.405053 17 6 0 2.337844 0.730164 -0.605089 18 1 0 2.885392 1.221636 -1.405897 19 6 0 -2.648950 0.000569 0.360441 20 1 0 -3.716863 0.000686 0.105682 21 1 0 -2.405257 0.001032 1.430106 22 8 0 -2.028405 -1.166014 -0.254410 23 8 0 -2.027880 1.166279 -0.255540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.315104 0.000000 3 C 3.847723 2.841030 0.000000 4 C 1.344421 3.848427 3.314569 0.000000 5 H 1.068406 3.109618 4.230783 2.244532 0.000000 6 H 2.244530 4.231512 3.109283 1.068406 2.898220 7 C 3.378676 1.499142 2.574942 3.672964 3.613026 8 H 4.421412 2.131602 3.318804 4.755195 4.605313 9 H 2.850280 2.124458 3.310919 3.343258 3.198794 10 C 3.673075 2.574938 1.499145 3.379141 4.186533 11 H 4.755501 3.318110 2.131546 4.422188 5.273624 12 H 3.344428 3.311601 2.124505 2.851844 4.101551 13 H 4.539320 3.929947 1.089062 3.722774 5.041313 14 H 3.723905 1.089061 3.929945 4.540454 3.298188 15 C 3.783682 2.439771 1.341469 3.514508 3.831996 16 H 4.437851 3.388793 2.129582 4.050535 4.407797 17 C 3.514877 1.341469 2.439769 3.784224 3.232765 18 H 4.051372 2.129582 3.388789 4.438747 3.513818 19 C 2.290943 4.576088 4.575481 2.290939 3.262925 20 H 2.984965 5.606520 5.605948 2.984965 3.892197 21 H 3.011899 4.476460 4.475871 3.011891 3.915228 22 O 2.260976 4.579218 3.786557 1.405852 3.322649 23 O 1.405857 3.787001 4.578470 2.260975 2.068938 6 7 8 9 10 6 H 0.000000 7 C 4.186600 0.000000 8 H 5.273707 1.109806 0.000000 9 H 4.100533 1.113742 1.773378 0.000000 10 C 3.613655 1.542710 2.178103 2.177946 0.000000 11 H 4.606155 2.178121 2.276834 2.883918 1.109814 12 H 3.200477 2.177914 2.883162 2.270664 1.113726 13 H 3.297185 3.541405 4.205526 4.202970 2.190673 14 H 5.042372 2.190675 2.501071 2.504654 3.541399 15 C 3.232535 2.918213 3.706789 3.685945 2.502177 16 H 3.513016 4.003694 4.767483 4.746075 3.500902 17 C 3.832615 2.502173 3.226557 3.204434 2.918214 18 H 4.408724 3.500898 4.142129 4.119992 4.003694 19 C 3.262921 3.828375 4.632365 2.968122 3.828623 20 H 3.892197 4.906924 5.676855 3.994904 4.907213 21 H 3.915218 3.427535 4.035426 2.554263 3.427672 22 O 2.068933 3.936113 4.883409 3.425853 3.449181 23 O 3.322648 3.448587 4.305091 2.537625 3.936080 11 12 13 14 15 11 H 0.000000 12 H 1.773384 0.000000 13 H 2.501432 2.504267 0.000000 14 H 4.204734 4.203745 5.018751 0.000000 15 C 3.226084 3.204919 2.128100 3.444572 0.000000 16 H 4.141720 4.120409 2.495490 4.301474 1.087495 17 C 3.705999 3.686746 3.444572 2.128099 1.461772 18 H 4.766534 4.747036 4.301471 2.495487 2.181271 19 C 4.633350 2.968921 5.020178 5.021317 5.131145 20 H 5.677952 3.995727 5.975086 5.976209 6.139382 21 H 4.036430 2.554471 4.925106 4.926181 5.212201 22 O 4.306372 2.539048 4.011592 5.273389 4.401089 23 O 4.883795 3.426593 5.272223 4.012692 4.772575 16 17 18 19 20 16 H 0.000000 17 C 2.181272 0.000000 18 H 2.445868 1.087495 0.000000 19 C 5.935586 5.131537 5.936320 0.000000 20 H 6.881481 6.139773 6.882250 1.097880 0.000000 21 H 6.125043 5.212548 6.125663 1.097073 1.863977 22 O 5.045748 4.773113 5.583207 1.457406 2.083685 23 O 5.582380 4.401355 5.046447 1.457408 2.083687 21 22 23 21 H 0.000000 22 O 2.083653 0.000000 23 O 2.083655 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): 1.8078399 0.7836201 0.7482286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2326128414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.583061597206E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-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 -0.000120136 0.000000721 0.000126885 2 6 0.000193909 -0.000019541 -0.000034007 3 6 0.000193049 0.000019638 -0.000035117 4 6 -0.000120193 -0.000000944 0.000126960 5 1 -0.000007738 -0.000002297 0.000018361 6 1 -0.000007741 0.000002280 0.000018377 7 6 0.000030513 0.000007326 -0.000144649 8 1 -0.000013393 -0.000002331 -0.000018524 9 1 0.000014791 -0.000001908 -0.000023082 10 6 0.000031026 -0.000006873 -0.000144097 11 1 -0.000013029 0.000002317 -0.000018171 12 1 0.000014470 0.000001757 -0.000022860 13 1 0.000015220 0.000001989 -0.000002319 14 1 0.000015380 -0.000001986 -0.000002130 15 6 0.000323988 -0.000013635 0.000091710 16 1 0.000031316 0.000002953 0.000023506 17 6 0.000324891 0.000013778 0.000092251 18 1 0.000031376 -0.000003024 0.000023767 19 6 -0.000294022 -0.000000037 -0.000066363 20 1 -0.000014039 -0.000000005 -0.000014017 21 1 -0.000036147 0.000000000 -0.000010812 22 8 -0.000296825 0.000006657 0.000007189 23 8 -0.000296666 -0.000006835 0.000007142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324891 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 = 0.022541187 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.59687 # 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 -1.129028 0.671667 -1.206325 2 6 0 1.709964 1.420482 0.351762 3 6 0 1.708876 -1.420552 0.353057 4 6 0 -1.129327 -0.672752 -1.205657 5 1 0 -0.608358 1.448172 -1.723519 6 1 0 -0.609003 -1.449997 -1.722086 7 6 0 0.935372 0.772126 1.459485 8 1 0 1.328505 1.139845 2.430018 9 1 0 -0.115663 1.135962 1.400980 10 6 0 0.935401 -0.770587 1.460622 11 1 0 1.329655 -1.136883 2.431248 12 1 0 -0.115678 -1.134512 1.403829 13 1 0 1.707084 -2.509404 0.374289 14 1 0 1.709212 2.509351 0.372138 15 6 0 2.352778 -0.731605 -0.601026 16 1 0 2.905268 -1.224226 -1.397738 17 6 0 2.353486 0.730170 -0.601591 18 1 0 2.906704 1.221638 -1.398511 19 6 0 -2.662707 0.000568 0.357660 20 1 0 -3.729263 0.000683 0.097297 21 1 0 -2.424492 0.001034 1.428561 22 8 0 -2.038891 -1.166011 -0.253928 23 8 0 -2.038360 1.166269 -0.255063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323889 0.000000 3 C 3.855224 2.841035 0.000000 4 C 1.344419 3.856003 3.323280 0.000000 5 H 1.068432 3.111620 4.232176 2.244528 0.000000 6 H 2.244525 4.232979 3.111213 1.068432 2.898169 7 C 3.373186 1.499136 2.574942 3.667920 3.601619 8 H 4.413802 2.131529 3.318747 4.748113 4.593297 9 H 2.835581 2.124788 3.311019 3.330693 3.178477 10 C 3.668047 2.574937 1.499139 3.373680 4.176702 11 H 4.748464 3.317983 2.131468 4.414645 5.263126 12 H 3.331976 3.311769 2.124838 2.837274 4.085743 13 H 4.545446 3.929952 1.089060 3.730248 5.042269 14 H 3.731519 1.089060 3.929950 4.546704 3.299850 15 C 3.802437 2.439773 1.341466 3.534699 3.844443 16 H 4.461680 3.388803 2.129597 4.076637 4.426444 17 C 3.535114 1.341467 2.439771 3.803035 3.247579 18 H 4.077565 2.129597 3.388798 4.462673 3.537316 19 C 2.290982 4.597439 4.596775 2.290977 3.263007 20 H 2.985109 5.627235 5.626604 2.985109 3.892383 21 H 3.011744 4.502006 4.501372 3.011735 3.915120 22 O 2.260967 4.594641 3.805125 1.405845 3.322661 23 O 1.405851 3.805627 4.593825 2.260966 2.068995 6 7 8 9 10 6 H 0.000000 7 C 4.176759 0.000000 8 H 5.263192 1.109822 0.000000 9 H 4.084619 1.113765 1.773289 0.000000 10 C 3.602279 1.542713 2.178075 2.177894 0.000000 11 H 4.594194 2.178095 2.276728 2.883786 1.109831 12 H 3.180290 2.177859 2.882955 2.270476 1.113748 13 H 3.298695 3.541416 4.205515 4.202998 2.190684 14 H 5.043445 2.190686 2.501071 2.504971 3.541409 15 C 3.247307 2.918211 3.706574 3.686331 2.502173 16 H 3.536420 4.003703 4.767256 4.746507 3.500912 17 C 3.845124 2.502168 3.226310 3.204942 2.918212 18 H 4.427474 3.500908 4.141864 4.120581 4.003703 19 C 3.263003 3.841287 4.639223 2.977427 3.841560 20 H 3.892384 4.920314 5.685093 4.005815 4.920630 21 H 3.915108 3.447350 4.047813 2.572842 3.447508 22 O 2.068989 3.941878 4.884659 3.425874 3.455786 23 O 3.322660 3.455156 4.306522 2.537747 3.941857 11 12 13 14 15 11 H 0.000000 12 H 1.773297 0.000000 13 H 2.501469 2.504544 0.000000 14 H 4.204643 4.203850 5.018756 0.000000 15 C 3.225789 3.205472 2.128081 3.444564 0.000000 16 H 4.141415 4.121036 2.495477 4.301466 1.087507 17 C 3.705703 3.687211 3.444564 2.128080 1.461776 18 H 4.766211 4.747563 4.301463 2.495474 2.181279 19 C 4.640314 2.978293 5.039376 5.040623 5.158512 20 H 5.686302 4.006705 5.994258 5.995495 6.165640 21 H 4.048933 2.573072 4.948102 4.949262 5.241974 22 O 4.307914 2.539271 4.028857 5.286637 4.426730 23 O 4.885110 3.426693 5.285358 4.030080 4.796218 16 17 18 19 20 16 H 0.000000 17 C 2.181279 0.000000 18 H 2.445865 1.087507 0.000000 19 C 5.965223 5.158941 5.966028 0.000000 20 H 6.910320 6.166071 6.911167 1.097875 0.000000 21 H 6.155938 5.242350 6.156611 1.097075 1.864052 22 O 5.075076 4.796806 5.609799 1.457427 2.083721 23 O 5.608888 4.427028 5.075844 1.457429 2.083723 21 22 23 21 H 0.000000 22 O 2.083616 0.000000 23 O 2.083617 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 0.7783359 0.7422954 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9488188415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.583663893232E-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 -0.000111933 0.000000632 0.000113783 2 6 0.000176401 -0.000020323 -0.000032599 3 6 0.000175500 0.000020461 -0.000033852 4 6 -0.000111973 -0.000000944 0.000113918 5 1 -0.000007585 -0.000002186 0.000016517 6 1 -0.000007593 0.000002159 0.000016543 7 6 0.000027472 0.000007425 -0.000134261 8 1 -0.000012634 -0.000002375 -0.000018346 9 1 0.000014771 -0.000001840 -0.000020983 10 6 0.000027874 -0.000006926 -0.000133770 11 1 -0.000012289 0.000002346 -0.000017977 12 1 0.000014417 0.000001699 -0.000020784 13 1 0.000013680 0.000002064 -0.000002246 14 1 0.000013842 -0.000002057 -0.000002034 15 6 0.000293102 -0.000014217 0.000088058 16 1 0.000027579 0.000003047 0.000022984 17 6 0.000294046 0.000014393 0.000088613 18 1 0.000027628 -0.000003127 0.000023266 19 6 -0.000263535 -0.000000021 -0.000058888 20 1 -0.000011821 -0.000000006 -0.000012242 21 1 -0.000032512 0.000000004 -0.000010408 22 8 -0.000267287 0.000006406 0.000007442 23 8 -0.000267149 -0.000006615 0.000007267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294046 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 = 0.025351950 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 11.85464 # 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 -1.134458 0.671656 -1.201009 2 6 0 1.718662 1.420489 0.350621 3 6 0 1.717507 -1.420549 0.351867 4 6 0 -1.134759 -0.672761 -1.200333 5 1 0 -0.611087 1.448134 -1.715563 6 1 0 -0.611735 -1.449985 -1.714111 7 6 0 0.936521 0.772131 1.453019 8 1 0 1.323220 1.139805 2.426172 9 1 0 -0.114173 1.135875 1.387872 10 6 0 0.936572 -0.770583 1.454176 11 1 0 1.324511 -1.136797 2.427396 12 1 0 -0.114171 -1.134453 1.390860 13 1 0 1.715416 -2.509402 0.372947 14 1 0 1.717678 2.509359 0.370896 15 6 0 2.368433 -0.731602 -0.597434 16 1 0 2.926562 -1.224220 -1.390223 17 6 0 2.369190 0.730178 -0.597962 18 1 0 2.928103 1.221644 -1.390915 19 6 0 -2.676313 0.000567 0.354974 20 1 0 -3.741522 0.000681 0.089175 21 1 0 -2.443421 0.001040 1.427046 22 8 0 -2.049335 -1.166010 -0.253426 23 8 0 -2.048798 1.166260 -0.254572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.332957 0.000000 3 C 3.862960 2.841039 0.000000 4 C 1.344417 3.863828 3.332257 0.000000 5 H 1.068457 3.114098 4.233906 2.244524 0.000000 6 H 2.244521 4.234796 3.113600 1.068457 2.898120 7 C 3.367925 1.499130 2.574941 3.663086 3.590541 8 H 4.406336 2.131447 3.318677 4.741160 4.581547 9 H 2.821132 2.125129 3.311142 3.318368 3.158438 10 C 3.663227 2.574936 1.499133 3.368442 4.167157 11 H 4.741557 3.317840 2.131380 4.407240 5.252858 12 H 3.319759 3.311963 2.125183 2.822949 4.070201 13 H 4.551731 3.929956 1.089059 3.737909 5.043469 14 H 3.739348 1.089059 3.929954 4.553136 3.301917 15 C 3.821477 2.439776 1.341464 3.555181 3.857331 16 H 4.485760 3.388813 2.129610 4.102987 4.445479 17 C 3.555649 1.341464 2.439773 3.822139 3.262904 18 H 4.104017 2.129610 3.388808 4.486863 3.561258 19 C 2.291017 4.618657 4.617926 2.291013 3.263086 20 H 2.985224 5.647815 5.647114 2.985224 3.892534 21 H 3.011608 4.527301 4.526616 3.011598 3.915037 22 O 2.260958 4.610060 3.823646 1.405836 3.322672 23 O 1.405843 3.824218 4.609165 2.260957 2.069048 6 7 8 9 10 6 H 0.000000 7 C 4.167207 0.000000 8 H 5.252905 1.109841 0.000000 9 H 4.068973 1.113783 1.773184 0.000000 10 C 3.591224 1.542715 2.178040 2.177854 0.000000 11 H 4.582491 2.178062 2.276603 2.883655 1.109850 12 H 3.160376 2.177816 2.882744 2.270330 1.113765 13 H 3.300577 3.541426 4.205505 4.203037 2.190695 14 H 5.044782 2.190698 2.501086 2.505269 3.541418 15 C 3.262583 2.918209 3.706322 3.686766 2.502169 16 H 3.560256 4.003712 4.766990 4.746992 3.500922 17 C 3.858085 2.502164 3.226024 3.205498 2.918210 18 H 4.446629 3.500917 4.141557 4.121220 4.003712 19 C 3.263081 3.854035 4.645857 2.986698 3.854330 20 H 3.892536 4.933487 5.693046 4.016583 4.933826 21 H 3.915025 3.466881 4.059880 2.591290 3.467058 22 O 2.069042 3.947618 4.885812 3.425987 3.462356 23 O 3.322671 3.461696 4.307853 2.537975 3.947609 11 12 13 14 15 11 H 0.000000 12 H 1.773195 0.000000 13 H 2.501522 2.504800 0.000000 14 H 4.204548 4.203970 5.018762 0.000000 15 C 3.225454 3.206076 2.128061 3.444557 0.000000 16 H 4.141066 4.121716 2.495463 4.301459 1.087518 17 C 3.705367 3.687729 3.444556 2.128059 1.461780 18 H 4.765842 4.748147 4.301456 2.495459 2.181287 19 C 4.647056 2.987624 5.058414 5.059787 5.185809 20 H 5.694368 4.017535 6.013253 6.014624 6.191867 21 H 4.061119 2.591536 4.970852 4.972108 5.271549 22 O 4.309350 2.539593 4.046034 5.299859 4.452385 23 O 4.886332 3.426880 5.298451 4.047403 4.819893 16 17 18 19 20 16 H 0.000000 17 C 2.181287 0.000000 18 H 2.445865 1.087519 0.000000 19 C 5.994834 5.186282 5.995718 0.000000 20 H 6.939189 6.192344 6.940123 1.097870 0.000000 21 H 6.186678 5.271956 6.187410 1.097077 1.864126 22 O 5.104434 4.820539 5.636458 1.457448 2.083756 23 O 5.635451 4.452718 5.105280 1.457450 2.083759 21 22 23 21 H 0.000000 22 O 2.083578 0.000000 23 O 2.083580 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): 1.8211628 0.7730777 0.7364143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6654650613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.584208033515E-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 -0.000105316 0.000000551 0.000099001 2 6 0.000160215 -0.000020780 -0.000030090 3 6 0.000159296 0.000020959 -0.000031486 4 6 -0.000105357 -0.000000957 0.000099184 5 1 -0.000007515 -0.000002011 0.000014408 6 1 -0.000007520 0.000001978 0.000014450 7 6 0.000026496 0.000007422 -0.000122073 8 1 -0.000011583 -0.000002380 -0.000017866 9 1 0.000014737 -0.000001760 -0.000018734 10 6 0.000026783 -0.000006885 -0.000121658 11 1 -0.000011256 0.000002336 -0.000017483 12 1 0.000014352 0.000001634 -0.000018559 13 1 0.000012285 0.000002114 -0.000002083 14 1 0.000012449 -0.000002098 -0.000001850 15 6 0.000262755 -0.000014576 0.000084031 16 1 0.000023924 0.000003091 0.000022220 17 6 0.000263746 0.000014781 0.000084601 18 1 0.000023957 -0.000003181 0.000022522 19 6 -0.000233997 -0.000000011 -0.000051259 20 1 -0.000010064 -0.000000008 -0.000010420 21 1 -0.000028769 0.000000009 -0.000009672 22 8 -0.000239870 0.000005944 0.000006570 23 8 -0.000239746 -0.000006171 0.000006247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263746 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 = 0.028217760 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.11240 # 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 -1.140186 0.671643 -1.195954 2 6 0 1.727410 1.420497 0.349546 3 6 0 1.726179 -1.420545 0.350731 4 6 0 -1.140489 -0.672775 -1.195266 5 1 0 -0.614286 1.448092 -1.708017 6 1 0 -0.614938 -1.449980 -1.706538 7 6 0 0.937774 0.772137 1.446577 8 1 0 1.318060 1.139755 2.422298 9 1 0 -0.112529 1.135810 1.374842 10 6 0 0.937843 -0.770579 1.447750 11 1 0 1.319493 -1.136705 2.423511 12 1 0 -0.112516 -1.134409 1.377971 13 1 0 1.723746 -2.509400 0.371623 14 1 0 1.726163 2.509368 0.369694 15 6 0 2.384139 -0.731597 -0.593703 16 1 0 2.947884 -1.224213 -1.382525 17 6 0 2.384949 0.730188 -0.594188 18 1 0 2.949540 1.221654 -1.383124 19 6 0 -2.689745 0.000567 0.352410 20 1 0 -3.753649 0.000678 0.081456 21 1 0 -2.461904 0.001050 1.425569 22 8 0 -2.059779 -1.166011 -0.252945 23 8 0 -2.059237 1.166250 -0.254109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.342524 0.000000 3 C 3.871116 2.841043 0.000000 4 C 1.344417 3.872089 3.341715 0.000000 5 H 1.068481 3.117349 4.236189 2.244522 0.000000 6 H 2.244518 4.237182 3.116738 1.068481 2.898072 7 C 3.363182 1.499124 2.574940 3.658727 3.580121 8 H 4.399302 2.131357 3.318597 4.734606 4.570398 9 H 2.807228 2.125477 3.311284 3.306529 3.138997 10 C 3.658878 2.574934 1.499127 3.363713 4.158181 11 H 4.735048 3.317682 2.131285 4.400260 5.243110 12 H 3.308023 3.312179 2.125535 2.809161 4.055170 13 H 4.558337 3.929961 1.089058 3.745955 5.045100 14 H 3.747592 1.089057 3.929958 4.559915 3.304678 15 C 3.840918 2.439779 1.341461 3.576079 3.870825 16 H 4.510144 3.388822 2.129621 4.129643 4.464999 17 C 3.576609 1.341461 2.439776 3.841655 3.278935 18 H 4.130788 2.129621 3.388817 4.511374 3.585762 19 C 2.291049 4.639770 4.638960 2.291044 3.263160 20 H 2.985324 5.668312 5.667531 2.985324 3.892662 21 H 3.011481 4.552253 4.551511 3.011470 3.914969 22 O 2.260948 4.625562 3.842225 1.405825 3.322682 23 O 1.405832 3.842881 4.624578 2.260948 2.069098 6 7 8 9 10 6 H 0.000000 7 C 4.158227 0.000000 8 H 5.243138 1.109861 0.000000 9 H 4.053841 1.113795 1.773066 0.000000 10 C 3.580817 1.542717 2.178000 2.177823 0.000000 11 H 4.571375 2.178024 2.276462 2.883525 1.109871 12 H 3.141053 2.177782 2.882532 2.270221 1.113776 13 H 3.303115 3.541435 4.205494 4.203083 2.190706 14 H 5.046576 2.190708 2.501113 2.505548 3.541427 15 C 3.278557 2.918206 3.706042 3.687238 2.502164 16 H 3.584642 4.003720 4.766691 4.747516 3.500929 17 C 3.871663 2.502159 3.225707 3.206089 2.918207 18 H 4.466288 3.500925 4.141216 4.121894 4.003719 19 C 3.263155 3.866706 4.652385 2.996029 3.867019 20 H 3.892665 4.946530 5.700813 4.027298 4.946888 21 H 3.914954 3.486091 4.071640 2.609563 3.486286 22 O 2.069092 3.953494 4.887052 3.426347 3.469073 23 O 3.322681 3.468391 4.309291 2.538519 3.953495 11 12 13 14 15 11 H 0.000000 12 H 1.773079 0.000000 13 H 2.501591 2.505034 0.000000 14 H 4.204449 4.204102 5.018768 0.000000 15 C 3.225084 3.206719 2.128041 3.444549 0.000000 16 H 4.140679 4.122433 2.495447 4.301453 1.087529 17 C 3.704997 3.688288 3.444548 2.128038 1.461785 18 H 4.765436 4.748776 4.301450 2.495442 2.181296 19 C 4.653691 2.997008 5.077323 5.078841 5.213012 20 H 5.702248 4.028302 6.032126 6.033651 6.218079 21 H 4.073002 2.609819 4.993278 4.994641 5.300789 22 O 4.310888 2.540220 4.063230 5.313139 4.478084 23 O 4.887644 3.427307 5.311582 4.064770 4.843628 16 17 18 19 20 16 H 0.000000 17 C 2.181296 0.000000 18 H 2.445867 1.087530 0.000000 19 C 6.024363 5.213532 6.025336 0.000000 20 H 6.968080 6.218607 6.969112 1.097865 0.000000 21 H 6.217111 5.301231 6.217907 1.097078 1.864200 22 O 5.133813 4.844340 5.663173 1.457469 2.083790 23 O 5.662058 4.478459 5.134744 1.457471 2.083793 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083542 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): 1.8278213 0.7678055 0.7305612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3788038785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.584695419486E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-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 -0.000099513 0.000000470 0.000083356 2 6 0.000145017 -0.000020918 -0.000026828 3 6 0.000144082 0.000021144 -0.000028370 4 6 -0.000099538 -0.000000962 0.000083593 5 1 -0.000007438 -0.000001778 0.000012155 6 1 -0.000007447 0.000001739 0.000012209 7 6 0.000026699 0.000007333 -0.000108811 8 1 -0.000010367 -0.000002356 -0.000017156 9 1 0.000014644 -0.000001681 -0.000016446 10 6 0.000026892 -0.000006763 -0.000108468 11 1 -0.000010058 0.000002297 -0.000016759 12 1 0.000014232 0.000001567 -0.000016291 13 1 0.000011005 0.000002131 -0.000001854 14 1 0.000011166 -0.000002111 -0.000001597 15 6 0.000233114 -0.000014707 0.000079542 16 1 0.000020392 0.000003092 0.000021238 17 6 0.000234138 0.000014935 0.000080117 18 1 0.000020412 -0.000003192 0.000021561 19 6 -0.000205537 0.000000005 -0.000043588 20 1 -0.000008718 -0.000000009 -0.000008616 21 1 -0.000025008 0.000000014 -0.000008636 22 8 -0.000214145 0.000005296 0.000005065 23 8 -0.000214027 -0.000005546 0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234138 RMS 0.000072870 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 = 0.031192071 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.37016 # 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 -1.146309 0.671625 -1.191267 2 6 0 1.736252 1.420508 0.348580 3 6 0 1.734932 -1.420539 0.349691 4 6 0 -1.146613 -0.672794 -1.190560 5 1 0 -0.618094 1.448044 -1.701036 6 1 0 -0.618748 -1.449982 -1.699518 7 6 0 0.939207 0.772144 1.440228 8 1 0 1.313125 1.139697 2.418457 9 1 0 -0.110657 1.135762 1.361982 10 6 0 0.939292 -0.770573 1.441416 11 1 0 1.314707 -1.136609 2.419652 12 1 0 -0.110639 -1.134377 1.365257 13 1 0 1.732123 -2.509395 0.370364 14 1 0 1.734720 2.509379 0.368583 15 6 0 2.399884 -0.731589 -0.589827 16 1 0 2.969188 -1.224202 -1.374662 17 6 0 2.400757 0.730202 -0.590260 18 1 0 2.970975 1.221668 -1.375152 19 6 0 -2.702974 0.000569 0.350002 20 1 0 -3.765646 0.000676 0.074281 21 1 0 -2.479806 0.001066 1.424143 22 8 0 -2.070253 -1.166013 -0.252515 23 8 0 -2.069706 1.166240 -0.253707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.352777 0.000000 3 C 3.879852 2.841047 0.000000 4 C 1.344419 3.880951 3.351836 0.000000 5 H 1.068504 3.121639 4.239220 2.244520 0.000000 6 H 2.244517 4.240336 3.120887 1.068504 2.898027 7 C 3.359203 1.499117 2.574938 3.655071 3.570654 8 H 4.392950 2.131263 3.318512 4.728683 4.560143 9 H 2.794115 2.125826 3.311435 3.295383 3.120431 10 C 3.655227 2.574931 1.499120 3.359741 4.150026 11 H 4.729169 3.317512 2.131184 4.393957 5.234140 12 H 3.296979 3.312412 2.125887 2.796159 4.040861 13 H 4.565408 3.929965 1.089056 3.754559 5.047330 14 H 3.756434 1.089056 3.929963 4.567191 3.308396 15 C 3.860857 2.439781 1.341457 3.597496 3.885071 16 H 4.534876 3.388832 2.129631 4.156653 4.485088 17 C 3.598099 1.341458 2.439778 3.861683 3.295843 18 H 4.157930 2.129631 3.388826 4.536253 3.610937 19 C 2.291077 4.660790 4.659888 2.291071 3.263229 20 H 2.985417 5.688765 5.687888 2.985417 3.892776 21 H 3.011351 4.576767 4.575961 3.011339 3.914902 22 O 2.260938 4.641216 3.860941 1.405811 3.322691 23 O 1.405818 3.861699 4.640128 2.260938 2.069142 6 7 8 9 10 6 H 0.000000 7 C 4.150070 0.000000 8 H 5.234147 1.109883 0.000000 9 H 4.039432 1.113802 1.772938 0.000000 10 C 3.571351 1.542718 2.177956 2.177801 0.000000 11 H 4.561142 2.177983 2.276307 2.883400 1.109894 12 H 3.122600 2.177756 2.882316 2.270141 1.113781 13 H 3.306563 3.541444 4.205487 4.203131 2.190716 14 H 5.048999 2.190718 2.501150 2.505809 3.541435 15 C 3.295397 2.918203 3.705742 3.687732 2.502158 16 H 3.609680 4.003726 4.766373 4.748062 3.500935 17 C 3.886009 2.502153 3.225369 3.206700 2.918203 18 H 4.486540 3.500930 4.140851 4.122588 4.003725 19 C 3.263223 3.879357 4.658881 3.005474 3.879684 20 H 3.892780 4.959498 5.708454 4.038012 4.959872 21 H 3.914886 3.504921 4.083070 2.627597 3.505132 22 O 2.069136 3.959632 4.888521 3.427066 3.476080 23 O 3.322690 3.475383 4.310998 2.539538 3.959641 11 12 13 14 15 11 H 0.000000 12 H 1.772954 0.000000 13 H 2.501672 2.505247 0.000000 14 H 4.204346 4.204244 5.018775 0.000000 15 C 3.224688 3.207385 2.128019 3.444541 0.000000 16 H 4.140265 4.123173 2.495428 4.301446 1.087539 17 C 3.704600 3.688877 3.444540 2.128017 1.461791 18 H 4.765001 4.749435 4.301443 2.495423 2.181305 19 C 4.660299 3.006500 5.096118 5.097803 5.240085 20 H 5.710006 4.039064 6.050916 6.052622 6.244278 21 H 4.084564 2.627859 5.015297 5.016778 5.329562 22 O 4.312689 2.541313 4.080528 5.326545 4.503845 23 O 4.889193 3.428093 5.324815 4.082269 4.867439 16 17 18 19 20 16 H 0.000000 17 C 2.181306 0.000000 18 H 2.445871 1.087540 0.000000 19 C 6.053755 5.240661 6.054827 0.000000 20 H 6.996981 6.244866 6.998124 1.097859 0.000000 21 H 6.247089 5.330042 6.247954 1.097080 1.864274 22 O 5.163193 4.868226 5.689931 1.457490 2.083823 23 O 5.688691 4.504268 5.164220 1.457492 2.083826 21 22 23 21 H 0.000000 22 O 2.083504 0.000000 23 O 2.083505 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): 1.8343753 0.7624891 0.7247196 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0858192925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.585127827661E-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 -0.000093837 0.000000383 0.000067700 2 6 0.000130498 -0.000020783 -0.000023167 3 6 0.000129569 0.000021047 -0.000024875 4 6 -0.000093855 -0.000000963 0.000068008 5 1 -0.000007289 -0.000001505 0.000009869 6 1 -0.000007300 0.000001457 0.000009937 7 6 0.000027262 0.000007197 -0.000095247 8 1 -0.000009116 -0.000002310 -0.000016308 9 1 0.000014474 -0.000001614 -0.000014221 10 6 0.000027383 -0.000006587 -0.000094953 11 1 -0.000008812 0.000002236 -0.000015888 12 1 0.000014027 0.000001508 -0.000014078 13 1 0.000009809 0.000002124 -0.000001590 14 1 0.000009967 -0.000002096 -0.000001309 15 6 0.000204420 -0.000014629 0.000074591 16 1 0.000017032 0.000003052 0.000020081 17 6 0.000205489 0.000014875 0.000075169 18 1 0.000017037 -0.000003167 0.000020430 19 6 -0.000178330 0.000000026 -0.000035998 20 1 -0.000007713 -0.000000009 -0.000006897 21 1 -0.000021322 0.000000019 -0.000007364 22 8 -0.000189750 0.000004512 0.000003366 23 8 -0.000189644 -0.000004772 0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205489 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 = 0.034380230 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.62792 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152900 0.671602 -1.187039 2 6 0 1.745218 1.420521 0.347760 3 6 0 1.743791 -1.420531 0.348780 4 6 0 -1.153206 -0.672820 -1.186307 5 1 0 -0.622623 1.447990 -1.694756 6 1 0 -0.623279 -1.449996 -1.693183 7 6 0 0.940868 0.772152 1.434023 8 1 0 1.308471 1.139634 2.414695 9 1 0 -0.108513 1.135727 1.349343 10 6 0 0.940967 -0.770566 1.435223 11 1 0 1.310217 -1.136509 2.415866 12 1 0 -0.108495 -1.134354 1.352780 13 1 0 1.740581 -2.509389 0.369207 14 1 0 1.743391 2.509392 0.367607 15 6 0 2.415658 -0.731578 -0.585798 16 1 0 2.990434 -1.224189 -1.366648 17 6 0 2.416604 0.730218 -0.586168 18 1 0 2.992374 1.221688 -1.367008 19 6 0 -2.715960 0.000573 0.347790 20 1 0 -3.777505 0.000674 0.067785 21 1 0 -2.496987 0.001089 1.422797 22 8 0 -2.080768 -1.166018 -0.252155 23 8 0 -2.080216 1.166230 -0.253388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.363863 0.000000 3 C 3.889290 2.841052 0.000000 4 C 1.344422 3.890540 3.362760 0.000000 5 H 1.068526 3.127187 4.243156 2.244521 0.000000 6 H 2.244517 4.244419 3.126260 1.068526 2.897986 7 C 3.356179 1.499110 2.574937 3.652290 3.562376 8 H 4.387469 2.131166 3.318427 4.723564 4.551022 9 H 2.781976 2.126170 3.311588 3.285080 3.102960 10 C 3.652450 2.574929 1.499113 3.356716 4.142895 11 H 4.724101 3.317331 2.131079 4.388521 5.226157 12 H 3.286783 3.312658 2.126235 2.784134 4.027445 13 H 4.573055 3.929971 1.089054 3.763856 5.050299 14 H 3.766018 1.089054 3.929968 4.575084 3.313297 15 C 3.881367 2.439784 1.341453 3.619510 3.900187 16 H 4.559989 3.388841 2.129639 4.184051 4.505816 17 C 3.620199 1.341453 2.439780 3.882297 3.313769 18 H 4.185484 2.129638 3.388835 4.561540 3.636872 19 C 2.291100 4.681705 4.680696 2.291094 3.263291 20 H 2.985511 5.709187 5.708195 2.985512 3.892885 21 H 3.011213 4.600739 4.599861 3.011200 3.914831 22 O 2.260928 4.657064 3.879839 1.405793 3.322698 23 O 1.405801 3.880721 4.655853 2.260927 2.069180 6 7 8 9 10 6 H 0.000000 7 C 4.142936 0.000000 8 H 5.226137 1.109906 0.000000 9 H 4.025905 1.113803 1.772804 0.000000 10 C 3.563064 1.542719 2.177909 2.177783 0.000000 11 H 4.552029 2.177939 2.276144 2.883283 1.109918 12 H 3.105242 2.177734 2.882096 2.270084 1.113781 13 H 3.311133 3.541452 4.205486 4.203175 2.190725 14 H 5.052201 2.190728 2.501192 2.506055 3.541442 15 C 3.313241 2.918199 3.705436 3.688229 2.502151 16 H 3.635455 4.003731 4.766049 4.748609 3.500939 17 C 3.901244 2.502145 3.225021 3.207313 2.918198 18 H 4.507464 3.500934 4.140476 4.123282 4.003729 19 C 3.263286 3.891995 4.665361 3.015039 3.892336 20 H 3.892889 4.972406 5.715974 4.048733 4.972794 21 H 3.914813 3.523281 4.094100 2.645299 3.523512 22 O 2.069173 3.966104 4.890303 3.428209 3.483463 23 O 3.322697 3.482758 4.313070 2.541120 3.966124 11 12 13 14 15 11 H 0.000000 12 H 1.772822 0.000000 13 H 2.501764 2.505437 0.000000 14 H 4.204235 4.204395 5.018782 0.000000 15 C 3.224275 3.208061 2.127998 3.444533 0.000000 16 H 4.139834 4.123920 2.495408 4.301440 1.087548 17 C 3.704182 3.689482 3.444532 2.127995 1.461796 18 H 4.764543 4.750112 4.301437 2.495402 2.181315 19 C 4.666904 3.016113 5.114794 5.116676 5.266985 20 H 5.717655 4.049832 6.069640 6.071560 6.270456 21 H 4.095744 2.645568 5.036818 5.038433 5.357736 22 O 4.314856 2.542967 4.097980 5.340125 4.529668 23 O 4.891069 3.429308 5.338191 4.099962 4.891324 16 17 18 19 20 16 H 0.000000 17 C 2.181316 0.000000 18 H 2.445877 1.087549 0.000000 19 C 6.082949 5.267625 6.084137 0.000000 20 H 7.025872 6.271114 7.027144 1.097853 0.000000 21 H 6.276472 5.358260 6.277416 1.097082 1.864345 22 O 5.192549 4.892201 5.716712 1.457511 2.083854 23 O 5.715325 4.530148 5.193688 1.457512 2.083857 21 22 23 21 H 0.000000 22 O 2.083469 0.000000 23 O 2.083470 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): 1.8407594 0.7571117 0.7188825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7845213519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exoTS_pm6_IRC.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) = -0.585507515578E-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 -0.000087774 0.000000294 0.000052830 2 6 0.000116464 -0.000020451 -0.000019465 3 6 0.000115552 0.000020756 -0.000021371 4 6 -0.000087790 -0.000000960 0.000053188 5 1 -0.000007023 -0.000001208 0.000007661 6 1 -0.000007034 0.000001155 0.000007745 7 6 0.000027489 0.000007054 -0.000082112 8 1 -0.000007945 -0.000002255 -0.000015437 9 1 0.000014234 -0.000001571 -0.000012143 10 6 0.000027580 -0.000006382 -0.000081836 11 1 -0.000007627 0.000002164 -0.000014962 12 1 0.000013729 0.000001459 -0.000012002 13 1 0.000008672 0.000002097 -0.000001321 14 1 0.000008827 -0.000002062 -0.000001008 15 6 0.000176945 -0.000014394 0.000069275 16 1 0.000013881 0.000002981 0.000018815 17 6 0.000178087 0.000014654 0.000069867 18 1 0.000013868 -0.000003121 0.000019202 19 6 -0.000152573 0.000000045 -0.000028638 20 1 -0.000006964 -0.000000010 -0.000005318 21 1 -0.000017801 0.000000024 -0.000005945 22 8 -0.000166451 0.000003642 0.000001873 23 8 -0.000166348 -0.000003910 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178087 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 = 0.037993487 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.88567 # 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 -12.88567 2 -0.05308 -12.62792 3 -0.05304 -12.37016 4 -0.05299 -12.11240 5 -0.05293 -11.85464 6 -0.05287 -11.59687 7 -0.05281 -11.33911 8 -0.05273 -11.08135 9 -0.05266 -10.82361 10 -0.05257 -10.56587 11 -0.05248 -10.30816 12 -0.05238 -10.05046 13 -0.05227 -9.79277 14 -0.05215 -9.53509 15 -0.05202 -9.27742 16 -0.05187 -9.01975 17 -0.05171 -8.76207 18 -0.05152 -8.50439 19 -0.05132 -8.24670 20 -0.05109 -7.98900 21 -0.05083 -7.73130 22 -0.05054 -7.47359 23 -0.05021 -7.21588 24 -0.04983 -6.95817 25 -0.04941 -6.70046 26 -0.04893 -6.44275 27 -0.04840 -6.18504 28 -0.04779 -5.92734 29 -0.04711 -5.66963 30 -0.04634 -5.41192 31 -0.04547 -5.15420 32 -0.04451 -4.89648 33 -0.04342 -4.63876 34 -0.04221 -4.38103 35 -0.04085 -4.12330 36 -0.03935 -3.86556 37 -0.03767 -3.60782 38 -0.03582 -3.35008 39 -0.03378 -3.09234 40 -0.03154 -2.83460 41 -0.02908 -2.57686 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 2.06176 60 -0.06494 2.31949 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 4.37213 69 -0.10809 4.62593 70 -0.10821 4.85200 71 -0.10824 5.11547 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 77 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 -1.152900 0.671602 -1.187039 2 6 0 1.745218 1.420521 0.347760 3 6 0 1.743791 -1.420531 0.348780 4 6 0 -1.153206 -0.672820 -1.186307 5 1 0 -0.622623 1.447990 -1.694756 6 1 0 -0.623279 -1.449996 -1.693183 7 6 0 0.940868 0.772152 1.434023 8 1 0 1.308471 1.139634 2.414695 9 1 0 -0.108513 1.135727 1.349343 10 6 0 0.940967 -0.770566 1.435223 11 1 0 1.310217 -1.136509 2.415866 12 1 0 -0.108495 -1.134354 1.352780 13 1 0 1.740581 -2.509389 0.369207 14 1 0 1.743391 2.509392 0.367607 15 6 0 2.415658 -0.731578 -0.585798 16 1 0 2.990434 -1.224189 -1.366648 17 6 0 2.416604 0.730218 -0.586168 18 1 0 2.992374 1.221688 -1.367008 19 6 0 -2.715960 0.000573 0.347790 20 1 0 -3.777505 0.000674 0.067785 21 1 0 -2.496987 0.001089 1.422797 22 8 0 -2.080768 -1.166018 -0.252155 23 8 0 -2.080216 1.166230 -0.253388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.363863 0.000000 3 C 3.889290 2.841052 0.000000 4 C 1.344422 3.890540 3.362760 0.000000 5 H 1.068526 3.127187 4.243156 2.244521 0.000000 6 H 2.244517 4.244419 3.126260 1.068526 2.897986 7 C 3.356179 1.499110 2.574937 3.652290 3.562376 8 H 4.387469 2.131166 3.318427 4.723564 4.551022 9 H 2.781976 2.126170 3.311588 3.285080 3.102960 10 C 3.652450 2.574929 1.499113 3.356716 4.142895 11 H 4.724101 3.317331 2.131079 4.388521 5.226157 12 H 3.286783 3.312658 2.126235 2.784134 4.027445 13 H 4.573055 3.929971 1.089054 3.763856 5.050299 14 H 3.766018 1.089054 3.929968 4.575084 3.313297 15 C 3.881367 2.439784 1.341453 3.619510 3.900187 16 H 4.559989 3.388841 2.129639 4.184051 4.505816 17 C 3.620199 1.341453 2.439780 3.882297 3.313769 18 H 4.185484 2.129638 3.388835 4.561540 3.636872 19 C 2.291100 4.681705 4.680696 2.291094 3.263291 20 H 2.985511 5.709187 5.708195 2.985512 3.892885 21 H 3.011213 4.600739 4.599861 3.011200 3.914831 22 O 2.260928 4.657064 3.879839 1.405793 3.322698 23 O 1.405801 3.880721 4.655853 2.260927 2.069180 6 7 8 9 10 6 H 0.000000 7 C 4.142936 0.000000 8 H 5.226137 1.109906 0.000000 9 H 4.025905 1.113803 1.772804 0.000000 10 C 3.563064 1.542719 2.177909 2.177783 0.000000 11 H 4.552029 2.177939 2.276144 2.883283 1.109918 12 H 3.105242 2.177734 2.882096 2.270084 1.113781 13 H 3.311133 3.541452 4.205486 4.203175 2.190725 14 H 5.052201 2.190728 2.501192 2.506055 3.541442 15 C 3.313241 2.918199 3.705436 3.688229 2.502151 16 H 3.635455 4.003731 4.766049 4.748609 3.500939 17 C 3.901244 2.502145 3.225021 3.207313 2.918198 18 H 4.507464 3.500934 4.140476 4.123282 4.003729 19 C 3.263286 3.891995 4.665361 3.015039 3.892336 20 H 3.892889 4.972406 5.715974 4.048733 4.972794 21 H 3.914813 3.523281 4.094100 2.645299 3.523512 22 O 2.069173 3.966104 4.890303 3.428209 3.483463 23 O 3.322697 3.482758 4.313070 2.541120 3.966124 11 12 13 14 15 11 H 0.000000 12 H 1.772822 0.000000 13 H 2.501764 2.505437 0.000000 14 H 4.204235 4.204395 5.018782 0.000000 15 C 3.224275 3.208061 2.127998 3.444533 0.000000 16 H 4.139834 4.123920 2.495408 4.301440 1.087548 17 C 3.704182 3.689482 3.444532 2.127995 1.461796 18 H 4.764543 4.750112 4.301437 2.495402 2.181315 19 C 4.666904 3.016113 5.114794 5.116676 5.266985 20 H 5.717655 4.049832 6.069640 6.071560 6.270456 21 H 4.095744 2.645568 5.036818 5.038433 5.357736 22 O 4.314856 2.542967 4.097980 5.340125 4.529668 23 O 4.891069 3.429308 5.338191 4.099962 4.891324 16 17 18 19 20 16 H 0.000000 17 C 2.181316 0.000000 18 H 2.445877 1.087549 0.000000 19 C 6.082949 5.267625 6.084137 0.000000 20 H 7.025872 6.271114 7.027144 1.097853 0.000000 21 H 6.276472 5.358260 6.277416 1.097082 1.864345 22 O 5.192549 4.892201 5.716712 1.457511 2.083854 23 O 5.715325 4.530148 5.193688 1.457512 2.083857 21 22 23 21 H 0.000000 22 O 2.083469 0.000000 23 O 2.083470 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): 1.8407594 0.7571117 0.7188825 ********************************************************************** 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 4.017798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120623 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.017761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808437 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808444 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.261043 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.260994 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851425 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867348 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867349 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859818 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.177682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859814 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.801859 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.868003 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870986 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 -0.017798 2 C -0.120623 3 C -0.120634 4 C -0.017761 5 H 0.191563 6 H 0.191556 7 C -0.261043 8 H 0.137515 9 H 0.148636 10 C -0.260994 11 H 0.137533 12 H 0.148575 13 H 0.132652 14 H 0.132651 15 C -0.177680 16 H 0.140182 17 C -0.177682 18 H 0.140186 19 C 0.198141 20 H 0.131997 21 H 0.129014 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 0.173764 2 C 0.012028 3 C 0.012018 4 C 0.173795 7 C 0.025108 10 C 0.025115 15 C -0.037498 17 C -0.037496 19 C 0.459152 22 O -0.402987 23 O -0.403000 APT charges: 1 1 C -0.017798 2 C -0.120623 3 C -0.120634 4 C -0.017761 5 H 0.191563 6 H 0.191556 7 C -0.261043 8 H 0.137515 9 H 0.148636 10 C -0.260994 11 H 0.137533 12 H 0.148575 13 H 0.132652 14 H 0.132651 15 C -0.177680 16 H 0.140182 17 C -0.177682 18 H 0.140186 19 C 0.198141 20 H 0.131997 21 H 0.129014 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 0.173764 2 C 0.012028 3 C 0.012018 4 C 0.173795 7 C 0.025108 10 C 0.025115 15 C -0.037498 17 C -0.037496 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= 3.617845213519D+02 E-N=-6.474772079211D+02 KE=-3.714466593923D+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. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:44:15 2018.