Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5824. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Di els-Alder Exo PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=400,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02351 0.7031 -0.70254 C 1.09424 1.35482 0.10099 C 1.09406 -1.35482 0.10102 C 2.02343 -0.70322 -0.70253 H 2.61822 1.24816 -1.42863 H 0.93488 2.42868 0.00808 H 0.93466 -2.42867 0.00819 H 2.61809 -1.24837 -1.4286 C 0.70318 -0.77044 1.43446 H 1.42196 -1.14214 2.19445 H -0.28815 -1.16034 1.74141 C 0.70313 0.77055 1.4344 H 1.42174 1.14236 2.19449 H -0.2883 1.1604 1.74111 C -0.62814 -0.70036 -0.99619 H -0.36799 -1.41646 -1.75235 C -0.62835 0.70051 -0.99629 H -0.36808 1.41667 -1.75234 O -1.69747 1.165 -0.19875 O -1.69731 -1.16505 -0.19884 C -2.36129 -0.00008 0.35918 H -2.21812 -0.00018 1.44737 H -3.40331 -0.00011 0.01245 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 = 400 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000078 0.359180 22 1 0 -2.218120 -0.000182 1.447373 23 1 0 -3.403305 -0.000112 0.012448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390660 0.000000 3 C 2.396785 2.709639 0.000000 4 C 1.406321 2.396785 1.390676 0.000000 5 H 1.085348 2.161851 3.382064 2.165387 0.000000 6 H 2.160486 1.089580 3.787977 3.390970 2.508257 7 H 3.390971 3.787992 1.089580 2.160486 4.291607 8 H 2.165392 3.382064 2.161871 1.085348 2.496537 9 C 2.912280 2.539258 1.507440 2.512831 3.992423 10 H 3.487017 3.274874 2.129601 2.991131 4.502363 11 H 3.845658 3.305762 2.153890 3.394880 4.929203 12 C 2.512861 1.507431 2.539274 2.912328 3.477446 13 H 2.991295 2.129588 3.275044 3.487250 3.817033 14 H 3.394849 2.153888 3.305620 3.845586 4.301487 15 C 3.014498 2.897277 2.144331 2.667789 3.810854 16 H 3.363614 3.640466 2.361431 2.707350 4.015275 17 C 2.668084 2.144640 2.897437 3.014751 3.320701 18 H 2.707577 2.361578 3.640594 3.363836 3.008513 19 O 3.783233 2.814169 3.772532 4.193945 4.488282 20 O 4.193825 3.772585 2.813836 3.782975 5.095068 21 C 4.565979 3.720636 3.720406 4.565897 5.435977 22 H 4.807093 3.823683 3.823384 4.806984 5.763671 23 H 5.518698 4.698046 4.697806 5.518608 6.316139 6 7 8 9 10 6 H 0.000000 7 H 4.857342 0.000000 8 H 4.291607 2.508259 0.000000 9 C 3.510354 2.199450 3.477415 0.000000 10 H 4.215231 2.583089 3.816862 1.110129 0.000000 11 H 4.169088 2.471435 4.301502 1.108589 1.769194 12 C 2.199432 3.510366 3.992475 1.540984 2.180080 13 H 2.583026 4.215382 4.502622 2.180090 2.284505 14 H 2.471459 4.168936 4.929126 2.192069 2.903818 15 C 3.639023 2.537350 3.320435 2.772255 3.818147 16 H 4.425113 2.412662 3.008277 3.423523 4.342390 17 C 2.537521 3.639191 3.811090 3.137706 4.216623 18 H 2.412665 4.425290 4.015527 4.010831 5.032782 19 O 2.927274 4.459303 5.095188 3.489473 4.558634 20 O 4.459379 2.926917 4.487971 2.930137 3.931685 21 C 4.109362 4.109076 5.435859 3.337758 4.357232 22 H 4.232297 4.231880 5.763512 3.021163 3.887462 23 H 4.971810 4.971501 6.316005 4.413469 5.417427 11 12 13 14 15 11 H 0.000000 12 C 2.192081 0.000000 13 H 2.903699 1.110127 0.000000 14 H 2.320736 1.108595 1.769212 0.000000 15 C 2.796721 3.137460 4.216411 3.327274 0.000000 16 H 3.504046 4.010695 5.032718 4.341750 1.073426 17 C 3.327686 2.772365 3.818269 2.796513 1.400873 18 H 4.342085 3.423496 4.342373 3.503752 2.263013 19 O 3.340305 2.930133 3.931617 2.397679 2.293243 20 O 2.397981 3.489426 4.558577 3.340118 1.412381 21 C 2.748578 3.337759 4.357163 2.748405 2.308946 22 H 2.270949 3.021241 3.887441 2.271000 2.998214 23 H 3.746950 4.413467 5.417347 3.746776 3.034672 16 17 18 19 20 16 H 0.000000 17 C 2.262955 0.000000 18 H 2.833127 1.073429 0.000000 19 O 3.293192 1.412384 2.060161 0.000000 20 O 2.060022 2.293225 3.293247 2.330047 0.000000 21 C 3.230777 2.308934 3.230880 1.452361 1.452378 22 H 3.958160 2.998299 3.958320 2.082895 2.082824 23 H 3.785984 3.034596 3.786073 2.076527 2.076568 21 22 23 21 C 0.000000 22 H 1.097571 0.000000 23 H 1.098190 1.861095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000228 1.0977921 1.0231740 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3640182798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543299760210E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-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=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201377 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.870176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857865 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857464 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258253 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993053 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823265 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823243 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 6.425814 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425858 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871841 Mulliken charges: 1 1 C -0.201357 2 C -0.080827 3 C -0.080782 4 C -0.201377 5 H 0.142133 6 H 0.129822 7 H 0.129824 8 H 0.142135 9 C -0.258254 10 H 0.137796 11 H 0.142536 12 C -0.258253 13 H 0.137796 14 H 0.142547 15 C 0.006947 16 H 0.176735 17 C 0.006874 18 H 0.176757 19 O -0.425814 20 O -0.425858 21 C 0.208683 22 H 0.123779 23 H 0.128159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059224 2 C 0.048994 3 C 0.049042 4 C -0.059242 9 C 0.022077 12 C 0.022090 15 C 0.183682 17 C 0.183631 19 O -0.425814 20 O -0.425858 21 C 0.460621 APT charges: 1 1 C -0.201357 2 C -0.080827 3 C -0.080782 4 C -0.201377 5 H 0.142133 6 H 0.129822 7 H 0.129824 8 H 0.142135 9 C -0.258254 10 H 0.137796 11 H 0.142536 12 C -0.258253 13 H 0.137796 14 H 0.142547 15 C 0.006947 16 H 0.176735 17 C 0.006874 18 H 0.176757 19 O -0.425814 20 O -0.425858 21 C 0.208683 22 H 0.123779 23 H 0.128159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059224 2 C 0.048994 3 C 0.049042 4 C -0.059242 9 C 0.022077 12 C 0.022090 15 C 0.183682 17 C 0.183631 19 O -0.425814 20 O -0.425858 21 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.0001 Z= 0.2349 Tot= 0.2444 N-N= 3.833640182798D+02 E-N=-6.904619156727D+02 KE=-3.754903453801D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 -0.008 83.842 -10.164 -0.001 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004215 0.000001738 -0.000003764 2 6 -0.000010579 0.000006086 0.000002484 3 6 -0.000003832 0.000009603 0.000001096 4 6 0.000001052 -0.000000158 -0.000001973 5 1 0.000000724 0.000000280 -0.000000231 6 1 0.000002589 -0.000001397 -0.000000579 7 1 -0.000001751 0.000001024 -0.000000760 8 1 -0.000000495 0.000000162 0.000000253 9 6 -0.000000772 0.000007121 0.000000661 10 1 0.000000665 0.000000091 -0.000001099 11 1 -0.000001397 0.000002694 -0.000000626 12 6 0.000000277 -0.000010776 -0.000003168 13 1 -0.000000524 -0.000001033 0.000000497 14 1 0.000001219 -0.000000172 0.000000203 15 6 -0.000012534 -0.000001530 -0.000012014 16 1 0.000005871 -0.000001283 -0.000006300 17 6 0.000020798 -0.000009595 0.000016929 18 1 -0.000004828 -0.000002354 0.000007919 19 8 0.000015184 0.000003548 -0.000009070 20 8 -0.000005863 0.000003823 0.000010155 21 6 -0.000001020 -0.000012269 0.000000288 22 1 -0.000001596 0.000006794 -0.000000271 23 1 0.000001026 -0.000002398 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020798 RMS 0.000005992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045214 0.697406 -0.685723 2 6 0 1.097158 1.351078 0.113965 3 6 0 1.096971 -1.351064 0.113988 4 6 0 2.045139 -0.697529 -0.685711 5 1 0 2.645643 1.250824 -1.400860 6 1 0 0.954005 2.427792 0.026292 7 1 0 0.953781 -2.427782 0.026397 8 1 0 2.645515 -1.251034 -1.400823 9 6 0 0.723204 -0.770558 1.454765 10 1 0 1.443741 -1.142959 2.211729 11 1 0 -0.267902 -1.159837 1.764617 12 6 0 0.723160 0.770666 1.454706 13 1 0 1.443524 1.143181 2.211776 14 1 0 -0.268049 1.159890 1.764318 15 6 0 -0.594899 -0.707552 -0.966752 16 1 0 -0.364413 -1.409701 -1.747542 17 6 0 -0.595113 0.707691 -0.966849 18 1 0 -0.364497 1.409911 -1.747538 19 8 0 -1.677707 1.164654 -0.179901 20 8 0 -1.677546 -1.164698 -0.179985 21 6 0 -2.340725 -0.000079 0.378046 22 1 0 -2.198233 -0.000182 1.466402 23 1 0 -3.382778 -0.000111 0.031261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401998 0.000000 3 C 2.394772 2.702142 0.000000 4 C 1.394934 2.394773 1.402016 0.000000 5 H 1.085452 2.168536 3.385701 2.160583 0.000000 6 H 2.166088 1.089721 3.782576 3.386022 2.506722 7 H 3.386021 3.782593 1.089723 2.166088 4.293204 8 H 2.160589 3.385702 2.168559 1.085452 2.501857 9 C 2.912785 2.537504 1.508102 2.516840 3.992036 10 H 3.484816 3.277340 2.136369 2.992532 4.497284 11 H 3.847599 3.300414 2.150354 3.401175 4.931558 12 C 2.516869 1.508091 2.537518 2.912835 3.475737 13 H 2.992699 2.136353 3.277510 3.485051 3.808912 14 H 3.401144 2.150350 3.300267 3.847529 4.303047 15 C 3.003844 2.875580 2.108206 2.654973 3.811141 16 H 3.372486 3.636385 2.367357 2.727749 4.032247 17 C 2.655271 2.108527 2.875732 3.004099 3.314492 18 H 2.727971 2.367507 3.636503 3.372703 3.034211 19 O 3.786069 2.796602 3.756867 4.193226 4.493275 20 O 4.193107 3.756929 2.796265 3.785814 5.100514 21 C 4.566679 3.703296 3.703059 4.566598 5.439957 22 H 4.808858 3.809802 3.809499 4.808751 5.766224 23 H 5.519393 4.679997 4.679752 5.519304 6.321208 6 7 8 9 10 6 H 0.000000 7 H 4.855574 0.000000 8 H 4.293206 2.506723 0.000000 9 C 3.510448 2.199953 3.475704 0.000000 10 H 4.215002 2.581958 3.808737 1.109436 0.000000 11 H 4.169641 2.474187 4.303060 1.108980 1.769156 12 C 2.199937 3.510459 3.992088 1.541224 2.180431 13 H 2.581897 4.215152 4.497546 2.180441 2.286140 14 H 2.474212 4.169488 4.931483 2.192039 2.904051 15 C 3.635329 2.518720 3.314223 2.757737 3.801101 16 H 4.428438 2.433308 3.033984 3.441830 4.360780 17 C 2.518897 3.635493 3.811379 3.128482 4.205377 18 H 2.433311 4.428611 4.032495 4.023964 5.046055 19 O 2.926421 4.457902 5.100632 3.490208 4.559430 20 O 4.457981 2.926066 4.492968 2.931102 3.932328 21 C 4.107741 4.107454 5.439840 3.337758 4.357838 22 H 4.231499 4.231082 5.766065 3.021326 3.889142 23 H 4.970154 4.969845 6.321075 4.413507 5.418102 11 12 13 14 15 11 H 0.000000 12 C 2.192051 0.000000 13 H 2.903931 1.109435 0.000000 14 H 2.319727 1.108986 1.769175 0.000000 15 C 2.787807 3.128236 4.205165 3.324592 0.000000 16 H 3.522359 4.023830 5.045993 4.352614 1.075068 17 C 3.325002 2.757850 3.801230 2.787602 1.415243 18 H 4.352950 3.441802 4.360763 3.522065 2.268559 19 O 3.342448 2.931097 3.932259 2.401488 2.301470 20 O 2.401791 3.490163 4.559375 3.342261 1.414252 21 C 2.750312 3.337759 4.357769 2.750139 2.314500 22 H 2.271544 3.021404 3.889120 2.271593 2.998548 23 H 3.748592 4.413504 5.418021 3.748417 3.044466 16 17 18 19 20 16 H 0.000000 17 C 2.268492 0.000000 18 H 2.819613 1.075068 0.000000 19 O 3.287788 1.414253 2.059650 0.000000 20 O 2.059510 2.301447 3.287847 2.329353 0.000000 21 C 3.226604 2.314485 3.226710 1.451723 1.451738 22 H 3.959682 2.998631 3.959844 2.082811 2.082739 23 H 3.776455 3.044386 3.776548 2.075701 2.075742 21 22 23 21 C 0.000000 22 H 1.097644 0.000000 23 H 1.098241 1.860853 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037233 1.1009346 1.0258503 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5212364512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.036849 0.000000 0.036632 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) = -0.669823724326E-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=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-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=4.47D-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=2.62D-09 Max=1.99D-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 0.002442473 -0.005236234 -0.002774263 2 6 -0.015048651 -0.002736007 -0.005187580 3 6 -0.015045596 0.002755834 -0.005191874 4 6 0.002448885 0.005238051 -0.002772857 5 1 0.000577380 0.000175929 0.000663075 6 1 0.000069771 -0.000072458 -0.000030440 7 1 0.000065460 0.000072241 -0.000030653 8 1 0.000576235 -0.000175496 0.000663678 9 6 0.000559741 -0.000117252 0.000748403 10 1 0.000129304 -0.000049132 -0.000124973 11 1 0.000058053 0.000042286 0.000222061 12 6 0.000560635 0.000113749 0.000744975 13 1 0.000128071 0.000048145 -0.000123188 14 1 0.000060589 -0.000039775 0.000222915 15 6 0.011881536 -0.007600113 0.008255820 16 1 -0.001237738 0.000755078 -0.000864542 17 6 0.011912292 0.007585107 0.008283020 18 1 -0.001248306 -0.000758728 -0.000850683 19 8 0.000122792 -0.000428417 -0.000661976 20 8 0.000099401 0.000435231 -0.000642003 21 6 0.000798041 -0.000012506 -0.000465716 22 1 0.000011057 0.000006805 -0.000028041 23 1 0.000078575 -0.000002338 -0.000055159 ------------------------------------------------------------------- Cartesian Forces: Max 0.015048651 RMS 0.004083395 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 = 0.000014985 at pt 45 Maximum DWI gradient std dev = 0.024137861 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047879 0.691587 -0.688750 2 6 0 1.080314 1.347925 0.107993 3 6 0 1.080130 -1.347894 0.108013 4 6 0 2.047811 -0.691705 -0.688736 5 1 0 2.653917 1.253633 -1.392212 6 1 0 0.955195 2.427445 0.026095 7 1 0 0.954930 -2.427418 0.026192 8 1 0 2.653786 -1.253841 -1.392176 9 6 0 0.723874 -0.770690 1.455640 10 1 0 1.445419 -1.143657 2.210276 11 1 0 -0.267308 -1.159198 1.767656 12 6 0 0.723833 0.770796 1.455579 13 1 0 1.445198 1.143865 2.210337 14 1 0 -0.267437 1.159276 1.767369 15 6 0 -0.581581 -0.715772 -0.957268 16 1 0 -0.380560 -1.401796 -1.761771 17 6 0 -0.581760 0.715892 -0.957325 18 1 0 -0.380698 1.402022 -1.761703 19 8 0 -1.677665 1.164306 -0.180443 20 8 0 -1.677521 -1.164350 -0.180512 21 6 0 -2.339822 -0.000086 0.377507 22 1 0 -2.198120 -0.000120 1.466040 23 1 0 -3.381834 -0.000134 0.030490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414836 0.000000 3 C 2.393920 2.695819 0.000000 4 C 1.383291 2.393933 1.414850 0.000000 5 H 1.085374 2.176174 3.390491 2.155594 0.000000 6 H 2.172134 1.089829 3.778294 3.381404 2.505012 7 H 3.381400 3.778310 1.089835 2.172144 4.295179 8 H 2.155602 3.390502 2.176191 1.085371 2.507474 9 C 2.913700 2.536086 1.508702 2.521387 3.991643 10 H 3.483594 3.280378 2.143516 2.995231 4.492815 11 H 3.849601 3.294880 2.146068 3.407666 4.933567 12 C 2.521412 1.508690 2.536086 2.913746 3.473942 13 H 2.995410 2.143509 3.280534 3.483831 3.801501 14 H 3.407630 2.146055 3.294738 3.849539 4.304204 15 C 2.994465 2.855787 2.072603 2.643178 3.812635 16 H 3.380968 3.631961 2.373313 2.748203 4.049189 17 C 2.643431 2.072887 2.855877 2.994680 3.308761 18 H 2.748443 2.373446 3.632065 3.381214 3.060626 19 O 3.789660 2.779093 3.741629 4.193126 4.498774 20 O 4.193019 3.741713 2.778772 3.789430 5.106487 21 C 4.568067 3.686069 3.685822 4.567990 5.444368 22 H 4.811454 3.796004 3.795742 4.811369 5.769209 23 H 5.520650 4.661978 4.661716 5.520562 6.326635 6 7 8 9 10 6 H 0.000000 7 H 4.854863 0.000000 8 H 4.295180 2.505027 0.000000 9 C 3.510723 2.200331 3.473910 0.000000 10 H 4.214705 2.580474 3.801310 1.108696 0.000000 11 H 4.170319 2.476882 4.304217 1.109385 1.769064 12 C 2.200327 3.510716 3.991689 1.541486 2.180684 13 H 2.580425 4.214844 4.493081 2.180687 2.287521 14 H 2.476918 4.170162 4.933498 2.191949 2.904056 15 C 3.634350 2.501557 3.308513 2.743967 3.784858 16 H 4.432133 2.456063 3.060351 3.459741 4.379269 17 C 2.501752 3.634435 3.812833 3.120418 4.195363 18 H 2.456079 4.432277 4.049475 4.036342 5.058834 19 O 2.927479 4.457996 5.106584 3.491184 4.560250 20 O 4.458124 2.927092 4.498484 2.932348 3.933072 21 C 4.107741 4.107402 5.444244 3.338029 4.358308 22 H 4.232010 4.231627 5.769073 3.021910 3.890622 23 H 4.970210 4.969834 6.326490 4.413802 5.418624 11 12 13 14 15 11 H 0.000000 12 C 2.191947 0.000000 13 H 2.903919 1.108696 0.000000 14 H 2.318474 1.109390 1.769061 0.000000 15 C 2.778598 3.120228 4.195212 3.322369 0.000000 16 H 3.539568 4.036235 5.058797 4.361963 1.076227 17 C 3.322705 2.744029 3.784944 2.778372 1.431664 18 H 4.362234 3.459674 4.379229 3.539224 2.274318 19 O 3.344080 2.932339 3.933004 2.404733 2.310747 20 O 2.405013 3.491144 4.560196 3.343922 1.416211 21 C 2.751613 3.338036 4.358241 2.751475 2.320612 22 H 2.272107 3.021958 3.890559 2.272121 2.999630 23 H 3.749860 4.413810 5.418552 3.749726 3.054378 16 17 18 19 20 16 H 0.000000 17 C 2.274251 0.000000 18 H 2.803818 1.076208 0.000000 19 O 3.281457 1.416203 2.058887 0.000000 20 O 2.058851 2.310722 3.281490 2.328655 0.000000 21 C 3.221802 2.320600 3.221846 1.451057 1.451048 22 H 3.960680 2.999665 3.960726 2.082706 2.082688 23 H 3.766232 3.054323 3.766274 2.074754 2.074754 21 22 23 21 C 0.000000 22 H 1.097718 0.000000 23 H 1.098276 1.860640 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066303 1.1037126 1.0281403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6414067475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= -0.000089 0.000001 -0.000109 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106388073596E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004404713 -0.008980052 -0.005143098 2 6 -0.029918185 -0.005828301 -0.011162468 3 6 -0.029920255 0.005840919 -0.011167236 4 6 0.004408847 0.008983550 -0.005142665 5 1 0.001232652 0.000415530 0.001372044 6 1 0.000150412 -0.000120696 -0.000049784 7 1 0.000149272 0.000121381 -0.000050302 8 1 0.001232790 -0.000415355 0.001372148 9 6 0.001103114 -0.000212759 0.001509184 10 1 0.000277192 -0.000128726 -0.000272336 11 1 0.000105748 0.000108382 0.000497565 12 6 0.001105503 0.000213612 0.001510738 13 1 0.000277430 0.000128119 -0.000271730 14 1 0.000106227 -0.000107733 0.000498178 15 6 0.023911491 -0.014293101 0.016988023 16 1 -0.002386375 0.001393177 -0.001835963 17 6 0.023929579 0.014279594 0.017006519 18 1 -0.002387028 -0.001393582 -0.001834688 19 8 0.000174951 -0.000859799 -0.001319299 20 8 0.000161986 0.000855843 -0.001309540 21 6 0.001708423 -0.000001190 -0.001018469 22 1 0.000018817 0.000001681 -0.000054763 23 1 0.000152697 -0.000000492 -0.000122059 ------------------------------------------------------------------- Cartesian Forces: Max 0.029920255 RMS 0.008109204 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 = 0.000015070 at pt 13 Maximum DWI gradient std dev = 0.011046899 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050308 0.686690 -0.691601 2 6 0 1.063395 1.344620 0.101591 3 6 0 1.063210 -1.344583 0.101609 4 6 0 2.050242 -0.686807 -0.691587 5 1 0 2.662497 1.256664 -1.382950 6 1 0 0.956114 2.426842 0.025788 7 1 0 0.955844 -2.426810 0.025882 8 1 0 2.662367 -1.256871 -1.382913 9 6 0 0.724489 -0.770797 1.456462 10 1 0 1.447381 -1.144606 2.208291 11 1 0 -0.266592 -1.158437 1.771114 12 6 0 0.724449 0.770904 1.456402 13 1 0 1.447162 1.144810 2.208355 14 1 0 -0.266719 1.158518 1.770831 15 6 0 -0.568082 -0.723701 -0.947547 16 1 0 -0.396040 -1.392998 -1.774660 17 6 0 -0.568252 0.723814 -0.947596 18 1 0 -0.396181 1.393220 -1.774589 19 8 0 -1.677585 1.163936 -0.181000 20 8 0 -1.677446 -1.163982 -0.181066 21 6 0 -2.338831 -0.000086 0.376918 22 1 0 -2.198011 -0.000112 1.465662 23 1 0 -3.380793 -0.000136 0.029618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426893 0.000000 3 C 2.393662 2.689203 0.000000 4 C 1.373497 2.393678 1.426906 0.000000 5 H 1.085177 2.183741 3.395309 2.151725 0.000000 6 H 2.177163 1.090165 3.773707 3.377359 2.503119 7 H 3.377354 3.773722 1.090173 2.177173 4.297145 8 H 2.151734 3.395323 2.183759 1.085173 2.513535 9 C 2.914832 2.534861 1.509830 2.525627 3.991082 10 H 3.482319 3.283576 2.150741 2.997051 4.487718 11 H 3.851947 3.289600 2.142492 3.413950 4.935626 12 C 2.525651 1.509817 2.534859 2.914877 3.471875 13 H 2.997233 2.150733 3.283729 3.482555 3.793023 14 H 3.413915 2.142475 3.289457 3.851887 4.305378 15 C 2.985076 2.835552 2.036501 2.631063 3.814192 16 H 3.388619 3.625578 2.377423 2.766956 4.065562 17 C 2.631306 2.036778 2.835624 2.985280 3.303211 18 H 2.767193 2.377557 3.625674 3.388863 3.086672 19 O 3.792845 2.761427 3.726190 4.193166 4.504398 20 O 4.193064 3.726283 2.761108 3.792622 5.112647 21 C 4.569238 3.668675 3.668426 4.569162 5.448838 22 H 4.813907 3.782296 3.782037 4.813826 5.772228 23 H 5.521662 4.643744 4.643478 5.521575 6.332160 6 7 8 9 10 6 H 0.000000 7 H 4.853652 0.000000 8 H 4.297148 2.503135 0.000000 9 C 3.510752 2.200559 3.471842 0.000000 10 H 4.214250 2.578481 3.792828 1.107949 0.000000 11 H 4.170780 2.479708 4.305389 1.109736 1.768903 12 C 2.200558 3.510742 3.991129 1.541702 2.181088 13 H 2.578436 4.214386 4.487984 2.181090 2.289416 14 H 2.479746 4.170621 4.935560 2.191707 2.904116 15 C 3.632695 2.484048 3.302970 2.729874 3.768097 16 H 4.434085 2.477562 3.086398 3.476042 4.395884 17 C 2.484244 3.632762 3.814382 3.111999 4.184900 18 H 2.477586 4.434219 4.065847 4.047044 5.069774 19 O 2.928150 4.457713 5.112738 3.492053 4.561084 20 O 4.457851 2.927760 4.504114 2.933493 3.933693 21 C 4.107302 4.106957 5.448715 3.338164 4.358812 22 H 4.232238 4.231859 5.772096 3.022424 3.892331 23 H 4.969809 4.969424 6.332015 4.413971 5.419196 11 12 13 14 15 11 H 0.000000 12 C 2.191704 0.000000 13 H 2.903977 1.107949 0.000000 14 H 2.316955 1.109741 1.768899 0.000000 15 C 2.769658 3.111824 4.184765 3.320112 0.000000 16 H 3.555881 4.046941 5.069741 4.370064 1.077810 17 C 3.320429 2.729927 3.768177 2.769428 1.447515 18 H 4.370327 3.475974 4.395846 3.555538 2.279234 19 O 3.345903 2.933484 3.933628 2.408363 2.319863 20 O 2.408640 3.492017 4.561033 3.345752 1.418460 21 C 2.753131 3.338172 4.358748 2.752998 2.326667 22 H 2.272751 3.022470 3.892264 2.272760 3.000637 23 H 3.751362 4.413981 5.419128 3.751234 3.064269 16 17 18 19 20 16 H 0.000000 17 C 2.279163 0.000000 18 H 2.786218 1.077790 0.000000 19 O 3.274145 1.418449 2.057692 0.000000 20 O 2.057667 2.319839 3.274177 2.327917 0.000000 21 C 3.216198 2.326654 3.216236 1.450332 1.450320 22 H 3.960671 3.000666 3.960706 2.082629 2.082617 23 H 3.755561 3.064219 3.755598 2.073726 2.073720 21 22 23 21 C 0.000000 22 H 1.097813 0.000000 23 H 1.098318 1.860429 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097196 1.1066169 1.0304516 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7772258189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= -0.000062 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168402484789E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-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 0.005333255 -0.010196296 -0.006523447 2 6 -0.040970054 -0.008416280 -0.016339897 3 6 -0.040971995 0.008428922 -0.016345480 4 6 0.005337087 0.010199807 -0.006523239 5 1 0.001748554 0.000625498 0.001982229 6 1 0.000135807 -0.000188075 -0.000090883 7 1 0.000135257 0.000188818 -0.000091303 8 1 0.001748766 -0.000625303 0.001982415 9 6 0.001358858 -0.000224256 0.001894743 10 1 0.000444451 -0.000225091 -0.000489534 11 1 0.000163228 0.000170930 0.000772500 12 6 0.001361383 0.000225511 0.001897749 13 1 0.000444838 0.000224514 -0.000488892 14 1 0.000163527 -0.000170504 0.000773204 15 6 0.033034535 -0.018553675 0.023825013 16 1 -0.003058674 0.001982575 -0.002305526 17 6 0.033051549 0.018540174 0.023839993 18 1 -0.003058853 -0.001983419 -0.002305502 19 8 0.000398210 -0.001224448 -0.001844790 20 8 0.000385611 0.001219687 -0.001836700 21 6 0.002567563 0.000000003 -0.001514917 22 1 0.000023583 0.000001055 -0.000079342 23 1 0.000223517 -0.000000148 -0.000188395 ------------------------------------------------------------------- Cartesian Forces: Max 0.040971995 RMS 0.011082945 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 = 0.000017971 at pt 19 Maximum DWI gradient std dev = 0.006532724 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052368 0.682790 -0.694189 2 6 0 1.046430 1.341052 0.094635 3 6 0 1.046245 -1.341010 0.094651 4 6 0 2.052302 -0.682906 -0.694175 5 1 0 2.671297 1.259926 -1.373014 6 1 0 0.956471 2.425904 0.025236 7 1 0 0.956200 -2.425869 0.025329 8 1 0 2.671168 -1.260132 -1.372976 9 6 0 0.725009 -0.770873 1.457188 10 1 0 1.449783 -1.145839 2.205519 11 1 0 -0.265713 -1.157571 1.775150 12 6 0 0.724970 0.770981 1.457130 13 1 0 1.449566 1.146041 2.205586 14 1 0 -0.265839 1.157653 1.774871 15 6 0 -0.554367 -0.731129 -0.937532 16 1 0 -0.410388 -1.383400 -1.785850 17 6 0 -0.554531 0.731237 -0.937576 18 1 0 -0.410529 1.383618 -1.785780 19 8 0 -1.677421 1.163546 -0.181579 20 8 0 -1.677285 -1.163593 -0.181643 21 6 0 -2.337717 -0.000086 0.376267 22 1 0 -2.197892 -0.000108 1.465252 23 1 0 -3.379637 -0.000137 0.028638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437867 0.000000 3 C 2.393809 2.682062 0.000000 4 C 1.365696 2.393826 1.437880 0.000000 5 H 1.084879 2.191065 3.399957 2.149086 0.000000 6 H 2.181056 1.090785 3.768623 3.373884 2.501047 7 H 3.373878 3.768638 1.090794 2.181065 4.299070 8 H 2.149096 3.399972 2.191083 1.084876 2.520058 9 C 2.916066 2.533790 1.511541 2.529389 3.990266 10 H 3.480704 3.286815 2.157938 2.997593 4.481707 11 H 3.854616 3.284657 2.139851 3.419952 4.937738 12 C 2.529414 1.511525 2.533786 2.916112 3.469434 13 H 2.997777 2.157930 3.286965 3.480941 3.783117 14 H 3.419917 2.139831 3.284512 3.854559 4.306554 15 C 2.975475 2.814579 1.999829 2.618448 3.815607 16 H 3.395001 3.616792 2.379046 2.783395 4.080979 17 C 2.618683 2.000102 2.814637 2.975671 3.297739 18 H 2.783629 2.379182 3.616879 3.395241 3.111805 19 O 3.795420 2.743568 3.710453 4.193205 4.510006 20 O 4.193107 3.710552 2.743252 3.795203 5.118884 21 C 4.570015 3.651085 3.650833 4.569941 5.453241 22 H 4.816040 3.768677 3.768420 4.815962 5.775157 23 H 5.522277 4.625280 4.625011 5.522191 6.337680 6 7 8 9 10 6 H 0.000000 7 H 4.851773 0.000000 8 H 4.299074 2.501063 0.000000 9 C 3.510476 2.200609 3.469400 0.000000 10 H 4.213590 2.575914 3.782918 1.107202 0.000000 11 H 4.170999 2.482645 4.306563 1.110029 1.768695 12 C 2.200610 3.510465 3.990314 1.541854 2.181660 13 H 2.575872 4.213724 4.481973 2.181661 2.291880 14 H 2.482685 4.170840 4.937675 2.191327 2.904289 15 C 3.629933 2.465979 3.297504 2.715339 3.750649 16 H 4.433862 2.496932 3.111534 3.490216 4.409955 17 C 2.466177 3.629987 3.815790 3.102974 4.173696 18 H 2.496964 4.433989 4.081260 4.055629 5.078325 19 O 2.928089 4.456755 5.118971 3.492735 4.561896 20 O 4.456900 2.927698 4.509727 2.934452 3.934134 21 C 4.106132 4.105785 5.453118 3.338082 4.359366 22 H 4.231925 4.231547 5.775028 3.022829 3.894384 23 H 4.968654 4.968266 6.337535 4.413945 5.419848 11 12 13 14 15 11 H 0.000000 12 C 2.191324 0.000000 13 H 2.904150 1.107203 0.000000 14 H 2.315225 1.110035 1.768690 0.000000 15 C 2.761126 3.102812 4.173572 3.317812 0.000000 16 H 3.571086 4.055529 5.078294 4.376823 1.079737 17 C 3.318117 2.715385 3.750724 2.760895 1.462366 18 H 4.377082 3.490150 4.409921 3.570747 2.283062 19 O 3.348028 2.934442 3.934070 2.412528 2.328628 20 O 2.412802 3.492703 4.561849 3.347881 1.421034 21 C 2.754968 3.338092 4.359304 2.754838 2.332559 22 H 2.273560 3.022873 3.894317 2.273566 3.001489 23 H 3.753197 4.413956 5.419782 3.753072 3.074083 16 17 18 19 20 16 H 0.000000 17 C 2.282989 0.000000 18 H 2.767019 1.079717 0.000000 19 O 3.265884 1.421023 2.055945 0.000000 20 O 2.055924 2.328603 3.265917 2.327139 0.000000 21 C 3.209815 2.332546 3.209850 1.449559 1.449546 22 H 3.959588 3.001514 3.959618 2.082554 2.082545 23 H 3.744626 3.074037 3.744662 2.072652 2.072644 21 22 23 21 C 0.000000 22 H 1.097925 0.000000 23 H 1.098383 1.860211 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131893 1.1097368 1.0328605 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9391008213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.245758151249E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005234960 -0.009497514 -0.006918336 2 6 -0.047978396 -0.010485727 -0.020496354 3 6 -0.047978509 0.010497997 -0.020501785 4 6 0.005238324 0.009501059 -0.006918150 5 1 0.002086872 0.000784360 0.002464041 6 1 0.000008070 -0.000290648 -0.000165214 7 1 0.000007876 0.000291309 -0.000165544 8 1 0.002087094 -0.000784153 0.002464258 9 6 0.001308411 -0.000173338 0.001884672 10 1 0.000628062 -0.000326440 -0.000766768 11 1 0.000233142 0.000215643 0.001035584 12 6 0.001311060 0.000174754 0.001888840 13 1 0.000628548 0.000325852 -0.000766039 14 1 0.000233348 -0.000215329 0.001036420 15 6 0.039070413 -0.020280960 0.028632082 16 1 -0.003254884 0.002448407 -0.002310253 17 6 0.039088406 0.020268028 0.028645223 18 1 -0.003255119 -0.002449747 -0.002310857 19 8 0.000825860 -0.001501830 -0.002228743 20 8 0.000813211 0.001496829 -0.002221718 21 6 0.003344358 0.000000645 -0.001934434 22 1 0.000030859 0.000000765 -0.000101210 23 1 0.000288035 0.000000038 -0.000245715 ------------------------------------------------------------------- Cartesian Forces: Max 0.047978509 RMS 0.012979626 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 = 0.000015276 at pt 45 Maximum DWI gradient std dev = 0.004539661 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03074 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054038 0.679758 -0.696505 2 6 0 1.029458 1.337234 0.087169 3 6 0 1.029274 -1.337189 0.087184 4 6 0 2.053973 -0.679872 -0.696491 5 1 0 2.680205 1.263379 -1.362417 6 1 0 0.956104 2.424600 0.024385 7 1 0 0.955833 -2.424562 0.024476 8 1 0 2.680077 -1.263584 -1.362378 9 6 0 0.725416 -0.770918 1.457780 10 1 0 1.452689 -1.147339 2.201853 11 1 0 -0.264629 -1.156659 1.779784 12 6 0 0.725378 0.771026 1.457723 13 1 0 1.452475 1.147539 2.201923 14 1 0 -0.264755 1.156742 1.779508 15 6 0 -0.540498 -0.738016 -0.927246 16 1 0 -0.423263 -1.373176 -1.795144 17 6 0 -0.540655 0.738120 -0.927286 18 1 0 -0.423406 1.373388 -1.795077 19 8 0 -1.677143 1.163138 -0.182178 20 8 0 -1.677011 -1.163187 -0.182240 21 6 0 -2.336472 -0.000086 0.375556 22 1 0 -2.197748 -0.000105 1.464806 23 1 0 -3.378357 -0.000136 0.027552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447820 0.000000 3 C 2.394240 2.674423 0.000000 4 C 1.359630 2.394258 1.447833 0.000000 5 H 1.084499 2.198117 3.404390 2.147522 0.000000 6 H 2.183944 1.091644 3.763024 3.370864 2.498834 7 H 3.370856 3.763039 1.091653 2.183953 4.300912 8 H 2.147531 3.404407 2.198135 1.084496 2.526964 9 C 2.917299 2.532848 1.513779 2.532634 3.989119 10 H 3.478560 3.290002 2.164982 2.996742 4.474637 11 H 3.857545 3.280109 2.138147 3.425665 4.939844 12 C 2.532659 1.513762 2.532844 2.917345 3.466547 13 H 2.996928 2.164973 3.290151 3.478797 3.771638 14 H 3.425631 2.138124 3.279964 3.857489 4.307650 15 C 2.965626 2.792932 1.962717 2.605362 3.816790 16 H 3.399789 3.605527 2.377880 2.797214 4.095142 17 C 2.605590 1.962986 2.792979 2.965816 3.292291 18 H 2.797447 2.378019 3.605608 3.400026 3.135554 19 O 3.797354 2.725537 3.694440 4.193141 4.515473 20 O 4.193046 3.694545 2.725223 3.797142 5.125072 21 C 4.570348 3.633329 3.633077 4.570274 5.457467 22 H 4.817796 3.755159 3.754904 4.817719 5.777889 23 H 5.522448 4.606621 4.606352 5.522363 6.343080 6 7 8 9 10 6 H 0.000000 7 H 4.849162 0.000000 8 H 4.300917 2.498850 0.000000 9 C 3.509867 2.200452 3.466512 0.000000 10 H 4.212684 2.572767 3.771436 1.106465 0.000000 11 H 4.170975 2.485600 4.307657 1.110258 1.768449 12 C 2.200454 3.509856 3.989167 1.541944 2.182392 13 H 2.572730 4.212817 4.474903 2.182393 2.294878 14 H 2.485642 4.170817 4.939783 2.190849 2.904613 15 C 3.625956 2.447288 3.292060 2.700365 3.732506 16 H 4.431302 2.513630 3.135285 3.501955 4.421106 17 C 2.447485 3.626001 3.816967 3.093326 4.161717 18 H 2.513670 4.431422 4.095418 4.061886 5.084215 19 O 2.927106 4.454982 5.125155 3.493183 4.562648 20 O 4.455132 2.926716 4.515198 2.935165 3.934358 21 C 4.104081 4.103732 5.457344 3.337746 4.359965 22 H 4.230932 4.230557 5.777760 3.023092 3.896803 23 H 4.966580 4.966191 6.342935 4.413685 5.420579 11 12 13 14 15 11 H 0.000000 12 C 2.190846 0.000000 13 H 2.904475 1.106465 0.000000 14 H 2.313402 1.110264 1.768444 0.000000 15 C 2.753067 3.093174 4.161605 3.315519 0.000000 16 H 3.584990 4.061787 5.084185 4.382208 1.081859 17 C 3.315811 2.700406 3.732578 2.752835 1.476136 18 H 4.382463 3.501893 4.421080 3.584657 2.285797 19 O 3.350515 2.935155 3.934296 2.417249 2.336980 20 O 2.417520 3.493154 4.562605 3.350372 1.423891 21 C 2.757182 3.337757 4.359905 2.757054 2.338239 22 H 2.274594 3.023137 3.896736 2.274598 3.002149 23 H 3.755418 4.413698 5.420515 3.755295 3.083756 16 17 18 19 20 16 H 0.000000 17 C 2.285722 0.000000 18 H 2.746563 1.081839 0.000000 19 O 3.256803 1.423879 2.053657 0.000000 20 O 2.053640 2.336956 3.256835 2.326325 0.000000 21 C 3.202762 2.338227 3.202796 1.448748 1.448734 22 H 3.957447 3.002171 3.957475 2.082479 2.082471 23 H 3.733636 3.083714 3.733669 2.071551 2.071541 21 22 23 21 C 0.000000 22 H 1.098048 0.000000 23 H 1.098468 1.859984 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171027 1.1130943 1.0353877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1305839401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332433010676E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-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 0.004499146 -0.007969300 -0.006683992 2 6 -0.052005407 -0.012071555 -0.023657882 3 6 -0.052002644 0.012082809 -0.023662313 4 6 0.004502050 0.007972953 -0.006683783 5 1 0.002280297 0.000896213 0.002837943 6 1 -0.000195517 -0.000405065 -0.000261504 7 1 -0.000195426 0.000405650 -0.000261746 8 1 0.002280509 -0.000895988 0.002838154 9 6 0.001063231 -0.000094744 0.001575702 10 1 0.000815690 -0.000418726 -0.001072228 11 1 0.000311206 0.000237483 0.001273525 12 6 0.001065968 0.000096237 0.001580820 13 1 0.000816281 0.000418123 -0.001071441 14 1 0.000311350 -0.000237250 0.001274522 15 6 0.042710237 -0.020313019 0.031851503 16 1 -0.003108993 0.002769622 -0.002032988 17 6 0.042730176 0.020301078 0.031863802 18 1 -0.003109309 -0.002771368 -0.002033950 19 8 0.001411101 -0.001699703 -0.002496534 20 8 0.001398345 0.001694654 -0.002490396 21 6 0.004034193 0.000001148 -0.002273859 22 1 0.000041937 0.000000585 -0.000120095 23 1 0.000345579 0.000000163 -0.000293262 ------------------------------------------------------------------- Cartesian Forces: Max 0.052005407 RMS 0.014096930 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 = 0.000010984 at pt 45 Maximum DWI gradient std dev = 0.003257545 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28841 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055317 0.677437 -0.698552 2 6 0 1.012509 1.333196 0.079258 3 6 0 1.012326 -1.333147 0.079271 4 6 0 2.055253 -0.677550 -0.698538 5 1 0 2.689129 1.266986 -1.351157 6 1 0 0.954907 2.422930 0.023193 7 1 0 0.954636 -2.422891 0.023284 8 1 0 2.689001 -1.267190 -1.351117 9 6 0 0.725704 -0.770934 1.458205 10 1 0 1.456139 -1.149075 2.197223 11 1 0 -0.263305 -1.155758 1.785004 12 6 0 0.725667 0.771042 1.458150 13 1 0 1.455927 1.149273 2.197296 14 1 0 -0.263430 1.155842 1.784732 15 6 0 -0.526543 -0.744354 -0.916716 16 1 0 -0.434429 -1.362515 -1.802501 17 6 0 -0.526693 0.744454 -0.916752 18 1 0 -0.434573 1.362720 -1.802439 19 8 0 -1.676728 1.162715 -0.182796 20 8 0 -1.676598 -1.162764 -0.182857 21 6 0 -2.335091 -0.000085 0.374789 22 1 0 -2.197562 -0.000103 1.464319 23 1 0 -3.376944 -0.000135 0.026363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456865 0.000000 3 C 2.394846 2.666342 0.000000 4 C 1.354988 2.394866 1.456878 0.000000 5 H 1.084057 2.204887 3.408590 2.146842 0.000000 6 H 2.185993 1.092695 3.756935 3.368180 2.496512 7 H 3.368172 3.756949 1.092705 2.186001 4.302644 8 H 2.146852 3.408608 2.204905 1.084053 2.534176 9 C 2.918432 2.532017 1.516474 2.535342 3.987564 10 H 3.475727 3.293061 2.171767 2.994446 4.466388 11 H 3.860656 3.275998 2.137340 3.431089 4.941868 12 C 2.535368 1.516455 2.532013 2.918479 3.463141 13 H 2.994634 2.171757 3.293208 3.475964 3.758479 14 H 3.431058 2.137315 3.275853 3.860602 4.308568 15 C 2.955518 2.770714 1.925301 2.591860 3.817692 16 H 3.402785 3.591867 2.373822 2.808279 4.107871 17 C 2.592080 1.925564 2.770752 2.955700 3.286832 18 H 2.808511 2.373964 3.591942 3.403019 3.157584 19 O 3.798639 2.707348 3.678180 4.192881 4.520691 20 O 4.192788 3.678290 2.707038 3.798431 5.131100 21 C 4.570205 3.615439 3.615187 4.570132 5.461423 22 H 4.819134 3.741742 3.741489 4.819058 5.780326 23 H 5.522143 4.587796 4.587527 5.522060 6.348260 6 7 8 9 10 6 H 0.000000 7 H 4.845821 0.000000 8 H 4.302651 2.496527 0.000000 9 C 3.508926 2.200084 3.463105 0.000000 10 H 4.211516 2.569070 3.758274 1.105745 0.000000 11 H 4.170735 2.488506 4.308571 1.110417 1.768179 12 C 2.200088 3.508913 3.987613 1.541976 2.183270 13 H 2.569036 4.211647 4.466655 2.183271 2.298348 14 H 2.488549 4.170577 4.941810 2.190313 2.905118 15 C 3.620747 2.427957 3.286607 2.684972 3.713683 16 H 4.426400 2.527329 3.157317 3.511137 4.429176 17 C 2.428151 3.620784 3.817863 3.083069 4.148965 18 H 2.527377 4.426513 4.108143 4.065774 5.087357 19 O 2.925077 4.452315 5.131180 3.493360 4.563301 20 O 4.452469 2.924689 4.520420 2.935587 3.934337 21 C 4.101062 4.100713 5.461301 3.337134 4.360604 22 H 4.229184 4.228810 5.780198 3.023194 3.899591 23 H 4.963486 4.963098 6.348116 4.413165 5.421382 11 12 13 14 15 11 H 0.000000 12 C 2.190310 0.000000 13 H 2.904980 1.105746 0.000000 14 H 2.311601 1.110423 1.768174 0.000000 15 C 2.745512 3.082927 4.148864 3.313275 0.000000 16 H 3.597530 4.065678 5.087327 4.386298 1.084078 17 C 3.313557 2.685008 3.713752 2.745280 1.488807 18 H 4.386549 3.511080 4.429157 3.597205 2.287515 19 O 3.353404 2.935577 3.934278 2.422525 2.344882 20 O 2.422793 3.493335 4.563261 3.353265 1.426970 21 C 2.759816 3.337147 4.360547 2.759690 2.343665 22 H 2.275901 3.023238 3.899525 2.275904 3.002589 23 H 3.758062 4.413179 5.421322 3.757941 3.093226 16 17 18 19 20 16 H 0.000000 17 C 2.287440 0.000000 18 H 2.725236 1.084058 0.000000 19 O 3.247081 1.426959 2.050901 0.000000 20 O 2.050885 2.344859 3.247113 2.325479 0.000000 21 C 3.195203 2.343654 3.195235 1.447911 1.447897 22 H 3.954355 3.002609 3.954380 2.082403 2.082396 23 H 3.722797 3.093187 3.722826 2.070435 2.070424 21 22 23 21 C 0.000000 22 H 1.098176 0.000000 23 H 1.098572 1.859748 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214930 1.1167010 1.0380459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3536194966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424265553142E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003454214 -0.006320977 -0.006117214 2 6 -0.053957298 -0.013185056 -0.025874392 3 6 -0.053950915 0.013194783 -0.025877156 4 6 0.003456782 0.006324783 -0.006116987 5 1 0.002365388 0.000968526 0.003127474 6 1 -0.000435947 -0.000512503 -0.000366848 7 1 -0.000435603 0.000512999 -0.000367000 8 1 0.002365584 -0.000968269 0.003127658 9 6 0.000723895 -0.000011587 0.001064130 10 1 0.000995927 -0.000493185 -0.001379409 11 1 0.000393544 0.000236468 0.001475931 12 6 0.000726664 0.000013103 0.001069970 13 1 0.000996637 0.000492573 -0.001378611 14 1 0.000393649 -0.000236296 0.001477107 15 6 0.044550960 -0.019380479 0.033856055 16 1 -0.002749282 0.002956719 -0.001621212 17 6 0.044573293 0.019369826 0.033868187 18 1 -0.002749601 -0.002958753 -0.001622312 19 8 0.002102460 -0.001831757 -0.002673605 20 8 0.002089514 0.001826793 -0.002668246 21 6 0.004636762 0.000001568 -0.002535179 22 1 0.000056625 0.000000461 -0.000135951 23 1 0.000396749 0.000000262 -0.000332390 ------------------------------------------------------------------- Cartesian Forces: Max 0.053957298 RMS 0.014669056 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 = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002425289 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54609 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056216 0.675673 -0.700344 2 6 0 0.995601 1.328975 0.070979 3 6 0 0.995420 -1.328923 0.070992 4 6 0 2.056153 -0.675785 -0.700330 5 1 0 2.698001 1.270715 -1.339218 6 1 0 0.952828 2.420925 0.021637 7 1 0 0.952559 -2.420884 0.021728 8 1 0 2.697874 -1.270917 -1.339178 9 6 0 0.725874 -0.770924 1.458439 10 1 0 1.460152 -1.151009 2.191593 11 1 0 -0.261708 -1.154920 1.790781 12 6 0 0.725838 0.771033 1.458386 13 1 0 1.459942 1.151204 2.191669 14 1 0 -0.261832 1.155005 1.790514 15 6 0 -0.512569 -0.750162 -0.905970 16 1 0 -0.443762 -1.351591 -1.808008 17 6 0 -0.512712 0.750259 -0.906002 18 1 0 -0.443908 1.351788 -1.807950 19 8 0 -1.676153 1.162277 -0.183432 20 8 0 -1.676026 -1.162328 -0.183492 21 6 0 -2.333567 -0.000085 0.373970 22 1 0 -2.197320 -0.000101 1.463792 23 1 0 -3.375386 -0.000134 0.025070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465144 0.000000 3 C 2.395548 2.657898 0.000000 4 C 1.351457 2.395568 1.465156 0.000000 5 H 1.083570 2.211383 3.412564 2.146860 0.000000 6 H 2.187379 1.093901 3.750415 3.365735 2.494101 7 H 3.365725 3.750429 1.093911 2.187386 4.304258 8 H 2.146869 3.412582 2.211401 1.083567 2.541632 9 C 2.919383 2.531279 1.519549 2.537514 3.985532 10 H 3.472083 3.295926 2.178206 2.990698 4.456865 11 H 3.863877 3.272351 2.137364 3.436231 4.943731 12 C 2.537541 1.519530 2.531275 2.919431 3.459147 13 H 2.990888 2.178197 3.296071 3.472321 3.743559 14 H 3.436201 2.137336 3.272207 3.863825 4.309203 15 C 2.945155 2.748057 1.887710 2.578013 3.818299 16 H 3.403911 3.576002 2.366939 2.816601 4.119093 17 C 2.578226 1.887965 2.748086 2.945330 3.281346 18 H 2.816831 2.367083 3.576073 3.404141 3.177715 19 O 3.799283 2.689011 3.661709 4.192345 4.525574 20 O 4.192256 3.661822 2.688706 3.799080 5.136878 21 C 4.569572 3.597438 3.597188 4.569500 5.465036 22 H 4.820033 3.728420 3.728169 4.819958 5.782387 23 H 5.521344 4.568825 4.568559 5.521261 6.353139 6 7 8 9 10 6 H 0.000000 7 H 4.841808 0.000000 8 H 4.304266 2.494116 0.000000 9 C 3.507679 2.199521 3.459110 0.000000 10 H 4.210082 2.564868 3.743352 1.105053 0.000000 11 H 4.170328 2.491316 4.309203 1.110505 1.767899 12 C 2.199526 3.507666 3.985581 1.541958 2.184274 13 H 2.564838 4.210213 4.457132 2.184275 2.302213 14 H 2.491361 4.170171 4.943676 2.189758 2.905820 15 C 3.614365 2.408014 3.281128 2.669195 3.694212 16 H 4.419269 2.537920 3.177450 3.517798 4.434178 17 C 2.408204 3.614394 3.818463 3.072243 4.135469 18 H 2.537975 4.419377 4.119360 4.067382 5.087807 19 O 2.921949 4.448737 5.136954 3.493243 4.563819 20 O 4.448894 2.921564 4.525307 2.935688 3.934053 21 C 4.097050 4.096702 5.464915 3.336233 4.361271 22 H 4.226655 4.226283 5.782261 3.023121 3.902740 23 H 4.959332 4.958946 6.352996 4.412369 5.422247 11 12 13 14 15 11 H 0.000000 12 C 2.189756 0.000000 13 H 2.905684 1.105053 0.000000 14 H 2.309925 1.110511 1.767893 0.000000 15 C 2.738472 3.072111 4.135379 3.311126 0.000000 16 H 3.608755 4.067288 5.087779 4.389246 1.086335 17 C 3.311397 2.669226 3.694278 2.738240 1.500421 18 H 4.389493 3.517746 4.434167 3.608438 2.288335 19 O 3.356721 2.935677 3.933996 2.428337 2.352321 20 O 2.428602 3.493222 4.563784 3.356587 1.430205 21 C 2.762897 3.336247 4.361217 2.762773 2.348807 22 H 2.277525 3.023165 3.902675 2.277527 3.002790 23 H 3.761151 4.412384 5.422189 3.761031 3.102434 16 17 18 19 20 16 H 0.000000 17 C 2.288262 0.000000 18 H 2.703378 1.086316 0.000000 19 O 3.236907 1.430196 2.047780 0.000000 20 O 2.047766 2.352298 3.236936 2.324605 0.000000 21 C 3.187312 2.348799 3.187342 1.447057 1.447043 22 H 3.950464 3.002810 3.950488 2.082327 2.082321 23 H 3.712281 3.102400 3.712307 2.069315 2.069303 21 22 23 21 C 0.000000 22 H 1.098306 0.000000 23 H 1.098689 1.859505 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263648 1.1205594 1.0408399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6087128469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.518313272503E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002293733 -0.004858940 -0.005391381 2 6 -0.054381946 -0.013837748 -0.027199248 3 6 -0.054371395 0.013845530 -0.027199833 4 6 0.002296146 0.004862917 -0.005391151 5 1 0.002369530 0.001008231 0.003348917 6 1 -0.000683342 -0.000600636 -0.000471490 7 1 -0.000682760 0.000601026 -0.000471550 8 1 0.002369715 -0.001007933 0.003349055 9 6 0.000357852 0.000064093 0.000428964 10 1 0.001160378 -0.000545620 -0.001670061 11 1 0.000476909 0.000215609 0.001637388 12 6 0.000360587 -0.000062590 0.000435284 13 1 0.001161219 0.000545012 -0.001669306 14 1 0.000477000 -0.000215488 0.001638752 15 6 0.044975899 -0.017925898 0.034873511 16 1 -0.002273572 0.003030031 -0.001171681 17 6 0.045000789 0.017916739 0.034885975 18 1 -0.002273791 -0.003032221 -0.001172744 19 8 0.002854633 -0.001907925 -0.002778229 20 8 0.002841406 0.001903168 -0.002773581 21 6 0.005154408 0.000001927 -0.002724155 22 1 0.000074307 0.000000372 -0.000148922 23 1 0.000442294 0.000000346 -0.000364516 ------------------------------------------------------------------- Cartesian Forces: Max 0.054381946 RMS 0.014829338 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 = 0.000006225 at pt 45 Maximum DWI gradient std dev = 0.001905123 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80376 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056747 0.674329 -0.701898 2 6 0 0.978745 1.324616 0.062410 3 6 0 0.978568 -1.324562 0.062423 4 6 0 2.056685 -0.674439 -0.701883 5 1 0 2.706778 1.274544 -1.326561 6 1 0 0.949852 2.418629 0.019705 7 1 0 0.949586 -2.418587 0.019796 8 1 0 2.706652 -1.274745 -1.326520 9 6 0 0.725931 -0.770893 1.458465 10 1 0 1.464744 -1.153097 2.184936 11 1 0 -0.259807 -1.154190 1.797086 12 6 0 0.725896 0.771003 1.458414 13 1 0 1.464538 1.153290 2.185014 14 1 0 -0.259931 1.154275 1.796824 15 6 0 -0.498639 -0.755474 -0.895039 16 1 0 -0.451238 -1.340531 -1.811829 17 6 0 -0.498774 0.755569 -0.895067 18 1 0 -0.451384 1.340719 -1.811775 19 8 0 -1.675398 1.161828 -0.184086 20 8 0 -1.675275 -1.161880 -0.184145 21 6 0 -2.331894 -0.000084 0.373101 22 1 0 -2.197007 -0.000100 1.463222 23 1 0 -3.373668 -0.000133 0.023669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472796 0.000000 3 C 2.396293 2.649179 0.000000 4 C 1.348768 2.396314 1.472807 0.000000 5 H 1.083052 2.217621 3.416334 2.147412 0.000000 6 H 2.188267 1.095228 3.743546 3.363457 2.491616 7 H 3.363447 3.743559 1.095238 2.188274 4.305765 8 H 2.147422 3.416353 2.217638 1.083049 2.549289 9 C 2.920086 2.530621 1.522928 2.539156 3.982955 10 H 3.467529 3.298541 2.184223 2.985504 4.445975 11 H 3.867147 3.269188 2.138143 3.441096 4.945355 12 C 2.539184 1.522908 2.530618 2.920135 3.454494 13 H 2.985695 2.184215 3.298683 3.467767 3.726797 14 H 3.441069 2.138113 3.269046 3.867098 4.309450 15 C 2.934560 2.725096 1.850064 2.563895 3.818623 16 H 3.403174 3.558178 2.357418 2.822292 4.128821 17 C 2.564099 1.850308 2.725119 2.934726 3.275834 18 H 2.822521 2.357561 3.558245 3.403400 3.195903 19 O 3.799302 2.670531 3.645057 4.191472 4.530057 20 O 4.191386 3.645171 2.670233 3.799102 5.142340 21 C 4.568438 3.579342 3.579095 4.568367 5.468248 22 H 4.820479 3.715178 3.714932 4.820406 5.784005 23 H 5.520032 4.549721 4.549459 5.519950 6.357652 6 7 8 9 10 6 H 0.000000 7 H 4.837216 0.000000 8 H 4.305773 2.491630 0.000000 9 C 3.506169 2.198792 3.454455 0.000000 10 H 4.208392 2.560212 3.726588 1.104393 0.000000 11 H 4.169820 2.494011 4.309446 1.110522 1.767627 12 C 2.198798 3.506157 3.983006 1.541896 2.185381 13 H 2.560185 4.208521 4.446243 2.185382 2.306387 14 H 2.494057 4.169664 4.945304 2.189220 2.906733 15 C 3.606913 2.387514 3.275623 2.653072 3.674128 16 H 4.410086 2.545459 3.195640 3.522078 4.436242 17 C 2.387697 3.606936 3.818780 3.060899 4.121265 18 H 2.545520 4.410187 4.129081 4.066872 5.085701 19 O 2.917708 4.444264 5.142412 3.492817 4.564169 20 O 4.444423 2.917327 4.529794 2.935444 3.933490 21 C 4.092056 4.091710 5.468127 3.335035 4.361954 22 H 4.223354 4.222985 5.783878 3.022865 3.906238 23 H 4.954115 4.953732 6.357510 4.411284 5.423157 11 12 13 14 15 11 H 0.000000 12 C 2.189218 0.000000 13 H 2.906599 1.104393 0.000000 14 H 2.308465 1.110528 1.767622 0.000000 15 C 2.731950 3.060777 4.121186 3.309116 0.000000 16 H 3.618789 4.066780 5.085675 4.391244 1.088596 17 C 3.309376 2.653097 3.674191 2.731719 1.511043 18 H 4.391486 3.522030 4.436238 3.618481 2.288377 19 O 3.360488 2.935433 3.933435 2.434669 2.359293 20 O 2.434931 3.492800 4.564138 3.360359 1.433529 21 C 2.766449 3.335050 4.361903 2.766326 2.353639 22 H 2.279503 3.022910 3.906176 2.279504 3.002738 23 H 3.764703 4.411300 5.423102 3.764585 3.111327 16 17 18 19 20 16 H 0.000000 17 C 2.288306 0.000000 18 H 2.681250 1.088578 0.000000 19 O 3.226439 1.433521 2.044403 0.000000 20 O 2.044391 2.359273 3.226467 2.323707 0.000000 21 C 3.179243 2.353633 3.179270 1.446196 1.446182 22 H 3.945937 3.002757 3.945960 2.082253 2.082247 23 H 3.702204 3.111298 3.702227 2.068196 2.068183 21 22 23 21 C 0.000000 22 H 1.098434 0.000000 23 H 1.098816 1.859259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317044 1.1246692 1.0437709 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8955751487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.612279825231E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121291 -0.003665908 -0.004595978 2 6 -0.053565035 -0.014036422 -0.027673024 3 6 -0.053549964 0.014041911 -0.027671077 4 6 0.001123740 0.003670059 -0.004595735 5 1 0.002311488 0.001020819 0.003511107 6 1 -0.000916343 -0.000661771 -0.000568019 7 1 -0.000915523 0.000662040 -0.000567976 8 1 0.002311684 -0.001020468 0.003511179 9 6 0.000008046 0.000126876 -0.000267038 10 1 0.001303245 -0.000574558 -0.001931155 11 1 0.000558478 0.000179021 0.001755734 12 6 0.000010672 -0.000125427 -0.000260491 13 1 0.001304222 0.000573971 -0.001930501 14 1 0.000558577 -0.000178939 0.001757287 15 6 0.044203271 -0.016184826 0.035018074 16 1 -0.001752693 0.003011351 -0.000743194 17 6 0.044230727 0.016177315 0.035031265 18 1 -0.001752728 -0.003013582 -0.000744103 19 8 0.003627199 -0.001933691 -0.002821544 20 8 0.003613623 0.001929249 -0.002817585 21 6 0.005589176 0.000002255 -0.002847455 22 1 0.000094318 0.000000304 -0.000159180 23 1 0.000482529 0.000000421 -0.000390590 ------------------------------------------------------------------- Cartesian Forces: Max 0.053565035 RMS 0.014643331 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= -0.0010583540 Current lowest Hessian eigenvalue = 0.0006211783 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579412 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06145 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056921 0.673298 -0.703227 2 6 0 0.961947 1.320167 0.053625 3 6 0 0.961776 -1.320112 0.053639 4 6 0 2.056860 -0.673407 -0.703212 5 1 0 2.715440 1.278466 -1.313111 6 1 0 0.945978 2.416101 0.017389 7 1 0 0.945716 -2.416058 0.017480 8 1 0 2.715314 -1.278666 -1.313071 9 6 0 0.725884 -0.770844 1.458266 10 1 0 1.469940 -1.155299 2.177215 11 1 0 -0.257565 -1.153606 1.803902 12 6 0 0.725850 0.770954 1.458217 13 1 0 1.469738 1.155490 2.177295 14 1 0 -0.257689 1.153691 1.803647 15 6 0 -0.484813 -0.760325 -0.883948 16 1 0 -0.456903 -1.329409 -1.814166 17 6 0 -0.484939 0.760417 -0.883972 18 1 0 -0.457048 1.329590 -1.814115 19 8 0 -1.674443 1.161368 -0.184759 20 8 0 -1.674323 -1.161421 -0.184817 21 6 0 -2.330057 -0.000083 0.372183 22 1 0 -2.196608 -0.000099 1.462605 23 1 0 -3.371770 -0.000131 0.022147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479944 0.000000 3 C 2.397055 2.640278 0.000000 4 C 1.346705 2.397076 1.479953 0.000000 5 H 1.082512 2.223611 3.419934 2.148374 0.000000 6 H 2.188799 1.096649 3.736422 3.361307 2.489063 7 H 3.361296 3.736434 1.096660 2.188806 4.307191 8 H 2.148384 3.419954 2.223626 1.082509 2.557131 9 C 2.920489 2.530032 1.526537 2.540271 3.979765 10 H 3.461973 3.300851 2.189741 2.978851 4.433605 11 H 3.870416 3.266532 2.139611 3.445690 4.946666 12 C 2.540300 1.526517 2.530030 2.920538 3.449100 13 H 2.979044 2.189736 3.300991 3.462210 3.708077 14 H 3.445666 2.139580 3.266393 3.870371 4.309204 15 C 2.923756 2.701963 1.812471 2.549574 3.818699 16 H 3.400637 3.538648 2.345513 2.825520 4.137127 17 C 2.549768 1.812702 2.701980 2.923914 3.270315 18 H 2.825745 2.345653 3.538712 3.400858 3.212210 19 O 3.798698 2.651904 3.628254 4.190205 4.534089 20 O 4.190123 3.628368 2.651615 3.798502 5.147437 21 C 4.566786 3.561156 3.560914 4.566715 5.471009 22 H 4.820457 3.701999 3.701757 4.820384 5.785113 23 H 5.518185 4.530483 4.530227 5.518104 6.361749 6 7 8 9 10 6 H 0.000000 7 H 4.832158 0.000000 8 H 4.307200 2.489077 0.000000 9 C 3.504452 2.197935 3.449060 0.000000 10 H 4.206457 2.555148 3.707866 1.103772 0.000000 11 H 4.169287 2.496592 4.309196 1.110471 1.767382 12 C 2.197943 3.504441 3.979817 1.541797 2.186567 13 H 2.555125 4.206585 4.433873 2.186569 2.310789 14 H 2.496640 4.169134 4.946618 2.188730 2.907867 15 C 3.598507 2.366524 3.270113 2.636639 3.653462 16 H 4.399035 2.550111 3.211951 3.524172 4.435556 17 C 2.366700 3.598524 3.818849 3.049087 4.106383 18 H 2.550175 4.399132 4.137382 4.064434 5.081207 19 O 2.912358 4.438931 5.147506 3.492069 4.564319 20 O 4.439091 2.911982 4.533830 2.934837 3.932635 21 C 4.086103 4.085760 5.470889 3.333531 4.362642 22 H 4.219303 4.218938 5.784988 3.022421 3.910080 23 H 4.947843 4.947464 6.361607 4.409899 5.424102 11 12 13 14 15 11 H 0.000000 12 C 2.188729 0.000000 13 H 2.907735 1.103772 0.000000 14 H 2.307297 1.110477 1.767377 0.000000 15 C 2.725959 3.048976 4.106316 3.307297 0.000000 16 H 3.627817 4.064347 5.081184 4.392498 1.090844 17 C 3.307545 2.636659 3.653520 2.725730 1.520741 18 H 4.392733 3.524128 4.435558 3.627518 2.287733 19 O 3.364732 2.934825 3.932583 2.441518 2.365796 20 O 2.441776 3.492057 4.564293 3.364608 1.436870 21 C 2.770498 3.333547 4.362594 2.770378 2.358126 22 H 2.281874 3.022466 3.910021 2.281874 3.002415 23 H 3.768744 4.409915 5.424050 3.768627 3.119843 16 17 18 19 20 16 H 0.000000 17 C 2.287667 0.000000 18 H 2.659000 1.090826 0.000000 19 O 3.215796 1.436865 2.040870 0.000000 20 O 2.040860 2.365779 3.215821 2.322789 0.000000 21 C 3.171110 2.358124 3.171135 1.445332 1.445317 22 H 3.940922 3.002435 3.940943 2.082179 2.082174 23 H 3.692625 3.119820 3.692644 2.067077 2.067064 21 22 23 21 C 0.000000 22 H 1.098557 0.000000 23 H 1.098950 1.859011 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374902 1.1290317 1.0468397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2137078968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.704157260576E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-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 -0.000007118 -0.002728426 -0.003773366 2 6 -0.051628113 -0.013777731 -0.027315566 3 6 -0.051608369 0.013780671 -0.027310860 4 6 -0.000004405 0.002732733 -0.003773129 5 1 0.002203738 0.001009930 0.003616984 6 1 -0.001119743 -0.000690800 -0.000650340 7 1 -0.001118690 0.000690924 -0.000650195 8 1 0.002203960 -0.001009506 0.003616988 9 6 -0.000296584 0.000174218 -0.000972970 10 1 0.001420037 -0.000579568 -0.002152532 11 1 0.000635775 0.000130892 0.001830110 12 6 -0.000294145 -0.000172860 -0.000966445 13 1 0.001421158 0.000579019 -0.002152039 14 1 0.000635901 -0.000130840 0.001831841 15 6 0.042338668 -0.014270129 0.034325571 16 1 -0.001237115 0.002919882 -0.000370079 17 6 0.042368466 0.014264327 0.034339754 18 1 -0.001236890 -0.002922019 -0.000370744 19 8 0.004381910 -0.001910901 -0.002808939 20 8 0.004367904 0.001906890 -0.002805631 21 6 0.005940373 0.000002547 -0.002910576 22 1 0.000116041 0.000000249 -0.000166851 23 1 0.000517242 0.000000498 -0.000410986 ------------------------------------------------------------------- Cartesian Forces: Max 0.051628113 RMS 0.014136023 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387316 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31914 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056738 0.672499 -0.704339 2 6 0 0.945208 1.315677 0.044694 3 6 0 0.945044 -1.315621 0.044710 4 6 0 2.056678 -0.672607 -0.704324 5 1 0 2.723991 1.282486 -1.298747 6 1 0 0.941200 2.413403 0.014677 7 1 0 0.940941 -2.413359 0.014769 8 1 0 2.723867 -1.282684 -1.298707 9 6 0 0.725744 -0.770779 1.457826 10 1 0 1.475785 -1.157576 2.168365 11 1 0 -0.254932 -1.153205 1.811240 12 6 0 0.725711 0.770889 1.457779 13 1 0 1.475588 1.157765 2.168448 14 1 0 -0.255056 1.153290 1.810991 15 6 0 -0.471152 -0.764738 -0.872725 16 1 0 -0.460851 -1.318244 -1.815238 17 6 0 -0.471267 0.764829 -0.872744 18 1 0 -0.460995 1.318416 -1.815189 19 8 0 -1.673262 1.160900 -0.185451 20 8 0 -1.673145 -1.160954 -0.185509 21 6 0 -2.328035 -0.000082 0.371213 22 1 0 -2.196101 -0.000098 1.461935 23 1 0 -3.369660 -0.000129 0.020487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486683 0.000000 3 C 2.397824 2.631298 0.000000 4 C 1.345106 2.397846 1.486691 0.000000 5 H 1.081957 2.229351 3.423403 2.149659 0.000000 6 H 2.189099 1.098143 3.729147 3.359272 2.486444 7 H 3.359262 3.729158 1.098154 2.189105 4.308580 8 H 2.149669 3.423424 2.229364 1.081955 2.565170 9 C 2.920540 2.529506 1.530308 2.540849 3.975875 10 H 3.455302 3.302798 2.194670 2.970686 4.419592 11 H 3.873648 3.264414 2.141716 3.450011 4.947585 12 C 2.540879 1.530288 2.529505 2.920590 3.442861 13 H 2.970879 2.194668 3.302935 3.455538 3.687208 14 H 3.449991 2.141683 3.264278 3.873606 4.308351 15 C 2.912771 2.678780 1.775040 2.535107 3.818581 16 H 3.396381 3.517653 2.331513 2.826469 4.144125 17 C 2.535290 1.775255 2.678793 2.912918 3.264832 18 H 2.826690 2.331647 3.517715 3.396597 3.226785 19 O 3.797457 2.633117 3.611323 4.188487 4.537626 20 O 4.188408 3.611435 2.632838 3.797267 5.152136 21 C 4.564582 3.542874 3.542639 4.564513 5.473273 22 H 4.819935 3.688856 3.688621 4.819863 5.785646 23 H 5.515759 4.511100 4.510851 5.515680 6.365381 6 7 8 9 10 6 H 0.000000 7 H 4.826762 0.000000 8 H 4.308589 2.486457 0.000000 9 C 3.502586 2.196996 3.442820 0.000000 10 H 4.204289 2.549711 3.686997 1.103195 0.000000 11 H 4.168820 2.499082 4.308338 1.110350 1.767184 12 C 2.197005 3.502576 3.975928 1.541668 2.187812 13 H 2.549691 4.204415 4.419859 2.187814 2.315341 14 H 2.499131 4.168670 4.947542 2.188318 2.909232 15 C 3.589262 2.345123 3.264640 2.619936 3.632233 16 H 4.386287 2.552102 3.226530 3.524297 4.432320 17 C 2.345288 3.589274 3.818722 3.036854 4.090843 18 H 2.552166 4.386379 4.144372 4.060260 5.074481 19 O 2.905895 4.432773 5.152202 3.490985 4.564239 20 O 4.432933 2.905526 4.537372 2.933847 3.931475 21 C 4.079206 4.078868 5.473154 3.331707 4.363324 22 H 4.214523 4.214161 5.785522 3.021779 3.914275 23 H 4.940514 4.940142 6.365241 4.408195 5.425072 11 12 13 14 15 11 H 0.000000 12 C 2.188317 0.000000 13 H 2.909103 1.103195 0.000000 14 H 2.306495 1.110357 1.767179 0.000000 15 C 2.720537 3.036755 4.090788 3.305732 0.000000 16 H 3.636066 4.060177 5.074462 4.393218 1.093071 17 C 3.305967 2.619948 3.632284 2.720310 1.529567 18 H 4.393445 3.524255 4.432327 3.635775 2.286455 19 O 3.369498 2.933834 3.931425 2.448908 2.371813 20 O 2.449162 3.490977 4.564218 3.369379 1.440153 21 C 2.775090 3.331724 4.363280 2.774973 2.362223 22 H 2.284689 3.021825 3.914219 2.284689 3.001794 23 H 3.773315 4.408213 5.425024 3.773201 3.127908 16 17 18 19 20 16 H 0.000000 17 C 2.286393 0.000000 18 H 2.636660 1.093054 0.000000 19 O 3.205042 1.440151 2.037265 0.000000 20 O 2.037257 2.371801 3.205065 2.321853 0.000000 21 C 3.162988 2.362224 3.163010 1.444466 1.444452 22 H 3.935539 3.001815 3.935558 2.082105 2.082100 23 H 3.683543 3.127891 3.683559 2.065954 2.065941 21 22 23 21 C 0.000000 22 H 1.098673 0.000000 23 H 1.099087 1.858766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436995 1.1336549 1.0500500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5628512895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.792011958536E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-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 -0.001057342 -0.002001509 -0.002940313 2 6 -0.048592120 -0.013046796 -0.026125818 3 6 -0.048567884 0.013047028 -0.026118382 4 6 -0.001054173 0.002005952 -0.002940052 5 1 0.002054306 0.000977172 0.003664623 6 1 -0.001282083 -0.000684096 -0.000713031 7 1 -0.001280793 0.000684070 -0.000712779 8 1 0.002054591 -0.000976665 0.003664544 9 6 -0.000533689 0.000204410 -0.001645772 10 1 0.001506730 -0.000560381 -0.002324415 11 1 0.000706405 0.000075110 0.001859797 12 6 -0.000531517 -0.000203190 -0.001639521 13 1 0.001507990 0.000559889 -0.002324144 14 1 0.000706582 -0.000075076 0.001861690 15 6 0.039412279 -0.012226262 0.032777553 16 1 -0.000762565 0.002770307 -0.000071678 17 6 0.039443978 0.012222161 0.032792810 18 1 -0.000762054 -0.002772259 -0.000072065 19 8 0.005079539 -0.001838169 -0.002740990 20 8 0.005065079 0.001834695 -0.002738353 21 6 0.006202175 0.000002832 -0.002916377 22 1 0.000138965 0.000000206 -0.000171886 23 1 0.000545601 0.000000570 -0.000425441 ------------------------------------------------------------------- Cartesian Forces: Max 0.048592120 RMS 0.013308032 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307809 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57683 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056182 0.671874 -0.705232 2 6 0 0.928528 1.311206 0.035682 3 6 0 0.928373 -1.311151 0.035701 4 6 0 2.056123 -0.671980 -0.705217 5 1 0 2.732465 1.286623 -1.283273 6 1 0 0.935485 2.410608 0.011552 7 1 0 0.935233 -2.410565 0.011645 8 1 0 2.732341 -1.286819 -1.283234 9 6 0 0.725524 -0.770702 1.457124 10 1 0 1.482365 -1.159889 2.158272 11 1 0 -0.251833 -1.153024 1.819146 12 6 0 0.725491 0.770812 1.457079 13 1 0 1.482174 1.160076 2.158355 14 1 0 -0.251955 1.153109 1.818906 15 6 0 -0.457724 -0.768726 -0.861395 16 1 0 -0.463199 -1.306989 -1.815267 17 6 0 -0.457829 0.768815 -0.861408 18 1 0 -0.463340 1.307154 -1.815220 19 8 0 -1.671820 1.160424 -0.186169 20 8 0 -1.671707 -1.160479 -0.186226 21 6 0 -2.325789 -0.000081 0.370179 22 1 0 -2.195458 -0.000097 1.461202 23 1 0 -3.367293 -0.000126 0.018659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493085 0.000000 3 C 2.398608 2.622357 0.000000 4 C 1.343854 2.398631 1.493090 0.000000 5 H 1.081391 2.234823 3.426786 2.151212 0.000000 6 H 2.189277 1.099689 3.721844 3.357371 2.483757 7 H 3.357361 3.721855 1.099699 2.189284 4.309995 8 H 2.151222 3.426808 2.234834 1.081388 2.573441 9 C 2.920181 2.529040 1.534169 2.540857 3.971167 10 H 3.447358 3.304305 2.198884 2.960882 4.403681 11 H 3.876811 3.262886 2.144426 3.454051 4.948021 12 C 2.540888 1.534151 2.529040 2.920232 3.435627 13 H 2.961073 2.198887 3.304439 3.447592 3.663884 14 H 3.454034 2.144393 3.262755 3.876773 4.306751 15 C 2.901627 2.655665 1.737894 2.520551 3.818343 16 H 3.390480 3.495406 2.315724 2.825320 4.149952 17 C 2.520722 1.738086 2.655676 2.901765 3.259458 18 H 2.825535 2.315848 3.495468 3.390689 3.239839 19 O 3.795537 2.614146 3.594289 4.186248 4.540626 20 O 4.186172 3.594397 2.613880 3.795352 5.156408 21 C 4.561765 3.524477 3.524252 4.561697 5.474983 22 H 4.818861 3.675719 3.675491 4.818790 5.785518 23 H 5.512683 4.491543 4.491305 5.512606 6.368500 6 7 8 9 10 6 H 0.000000 7 H 4.821173 0.000000 8 H 4.310003 2.483770 0.000000 9 C 3.500642 2.196028 3.435586 0.000000 10 H 4.201897 2.543924 3.663675 1.102671 0.000000 11 H 4.168524 2.501518 4.306733 1.110161 1.767058 12 C 2.196037 3.500633 3.971222 1.541514 2.189095 13 H 2.543907 4.202022 4.403946 2.189097 2.319965 14 H 2.501569 4.168379 4.947984 2.188013 2.910842 15 C 3.579278 2.323395 3.259277 2.603000 3.610449 16 H 4.371969 2.551686 3.239590 3.522671 4.426722 17 C 2.323547 3.579287 3.818475 3.024240 4.074643 18 H 2.551748 4.372056 4.150191 4.054518 5.065640 19 O 2.898291 4.425813 5.156470 3.489544 4.563895 20 O 4.425972 2.897931 4.540378 2.932446 3.929992 21 C 4.071357 4.071025 5.474865 3.329537 4.363997 22 H 4.209013 4.208657 5.785394 3.020925 3.918853 23 H 4.932098 4.931733 6.368362 4.406146 5.426065 11 12 13 14 15 11 H 0.000000 12 C 2.188013 0.000000 13 H 2.910717 1.102670 0.000000 14 H 2.306134 1.110167 1.767053 0.000000 15 C 2.715764 3.024153 4.074600 3.304513 0.000000 16 H 3.643808 4.054441 5.065625 4.393623 1.095276 17 C 3.304734 2.603005 3.610493 2.715538 1.537540 18 H 4.393839 3.522630 4.426731 3.643526 2.284533 19 O 3.374862 2.932432 3.929944 2.456907 2.377304 20 O 2.457155 3.489541 4.563879 3.374750 1.443287 21 C 2.780301 3.329555 4.363956 2.780188 2.365852 22 H 2.288022 3.020971 3.918801 2.288022 3.000827 23 H 3.778494 4.406164 5.426020 3.778382 3.135415 16 17 18 19 20 16 H 0.000000 17 C 2.284477 0.000000 18 H 2.614143 1.095261 0.000000 19 O 3.194190 1.443288 2.033657 0.000000 20 O 2.033650 2.377298 3.194211 2.320903 0.000000 21 C 3.154905 2.365858 3.154924 1.443597 1.443583 22 H 3.929877 3.000850 3.929895 2.082027 2.082022 23 H 3.674906 3.135406 3.674919 2.064815 2.064802 21 22 23 21 C 0.000000 22 H 1.098779 0.000000 23 H 1.099226 1.858528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503141 1.1385577 1.0534108 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9433555564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873859598039E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-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 -0.002002098 -0.001436502 -0.002099143 2 6 -0.044417668 -0.011819618 -0.024086762 3 6 -0.044389568 0.011817160 -0.024076901 4 6 -0.001998264 0.001441047 -0.002098839 5 1 0.001867941 0.000921777 0.003647306 6 1 -0.001393679 -0.000638769 -0.000750796 7 1 -0.001392163 0.000638590 -0.000750442 8 1 0.001868322 -0.000921166 0.003647146 9 6 -0.000682097 0.000215173 -0.002245902 10 1 0.001558737 -0.000516204 -0.002435481 11 1 0.000767856 0.000015281 0.001843133 12 6 -0.000680268 -0.000214144 -0.002240157 13 1 0.001560129 0.000515787 -0.002435491 14 1 0.000768102 -0.000015257 0.001845158 15 6 0.035406916 -0.010062878 0.030317215 16 1 -0.000354486 0.002571896 0.000141582 17 6 0.035439654 0.010060305 0.030333348 18 1 -0.000353688 -0.002573576 0.000141482 19 8 0.005675846 -0.001710508 -0.002613856 20 8 0.005660936 0.001707685 -0.002611901 21 6 0.006360889 0.000003107 -0.002863729 22 1 0.000162666 0.000000170 -0.000174020 23 1 0.000565986 0.000000644 -0.000432951 ------------------------------------------------------------------- Cartesian Forces: Max 0.044417668 RMS 0.012145740 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351400 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83453 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055213 0.671381 -0.705884 2 6 0 0.911908 1.306833 0.026659 3 6 0 0.911765 -1.306779 0.026683 4 6 0 2.055156 -0.671485 -0.705869 5 1 0 2.740924 1.290908 -1.266377 6 1 0 0.928756 2.407808 0.007976 7 1 0 0.928512 -2.407767 0.008071 8 1 0 2.740803 -1.291101 -1.266338 9 6 0 0.725243 -0.770616 1.456126 10 1 0 1.489834 -1.162190 2.146735 11 1 0 -0.248142 -1.153113 1.827728 12 6 0 0.725210 0.770727 1.456084 13 1 0 1.489650 1.162375 2.146817 14 1 0 -0.248263 1.153199 1.827498 15 6 0 -0.444630 -0.772271 -0.849993 16 1 0 -0.464070 -1.295535 -1.814482 17 6 0 -0.444721 0.772360 -0.850000 18 1 0 -0.464206 1.295693 -1.814434 19 8 0 -1.670063 1.159944 -0.186917 20 8 0 -1.669955 -1.159999 -0.186973 21 6 0 -2.323258 -0.000080 0.369066 22 1 0 -2.194631 -0.000097 1.460386 23 1 0 -3.364594 -0.000123 0.016614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 C 2.399425 2.613611 0.000000 4 C 1.342865 2.399448 1.499190 0.000000 5 H 1.080818 2.239977 3.430132 2.153005 0.000000 6 H 2.189448 1.101263 3.714673 3.355651 2.481007 7 H 3.355642 3.714683 1.101272 2.189454 4.311525 8 H 2.153016 3.430154 2.239984 1.080816 2.582009 9 C 2.919325 2.528638 1.538041 2.540220 3.965460 10 H 3.437887 3.305267 2.202201 2.949191 4.385459 11 H 3.879872 3.262039 2.147734 3.457783 4.947852 12 C 2.540252 1.538024 2.528640 2.919378 3.427168 13 H 2.949379 2.202208 3.305396 3.438118 3.637596 14 H 3.457770 2.147701 3.261915 3.879840 4.304215 15 C 2.890348 2.632753 1.701195 2.505964 3.818093 16 H 3.382977 3.472094 2.298464 2.822225 4.154767 17 C 2.506119 1.701363 2.632763 2.890474 3.254320 18 H 2.822432 2.298574 3.472157 3.383178 3.251653 19 O 3.792849 2.594950 3.577175 4.183383 4.543038 20 O 4.183311 3.577278 2.594701 3.792670 5.160224 21 C 4.558222 3.505933 3.505719 4.558155 5.476063 22 H 4.817134 3.662543 3.662325 4.817064 5.784603 23 H 5.508832 4.471768 4.471543 5.508756 6.371042 6 7 8 9 10 6 H 0.000000 7 H 4.815575 0.000000 8 H 4.311533 2.481020 0.000000 9 C 3.498705 2.195096 3.427127 0.000000 10 H 4.199284 2.537800 3.637391 1.102212 0.000000 11 H 4.168543 2.503961 4.304193 1.109896 1.767034 12 C 2.195104 3.498699 3.965517 1.541342 2.190392 13 H 2.537784 4.199408 4.385722 2.190394 2.324566 14 H 2.504013 4.168403 4.947822 2.187851 2.912717 15 C 3.568642 2.301442 3.254152 2.585883 3.588114 16 H 4.356153 2.549125 3.251413 3.519500 4.418909 17 C 2.301577 3.568649 3.818215 3.011279 4.057759 18 H 2.549181 4.356237 4.154997 4.047343 5.054733 19 O 2.889466 4.418051 5.160282 3.487713 4.563243 20 O 4.418207 2.889117 4.542797 2.930592 3.928163 21 C 4.062501 4.062177 5.475947 3.326978 4.364663 22 H 4.202743 4.202394 5.784482 3.019831 3.923878 23 H 4.922506 4.922152 6.370908 4.403705 5.427089 11 12 13 14 15 11 H 0.000000 12 C 2.187851 0.000000 13 H 2.912597 1.102211 0.000000 14 H 2.306312 1.109903 1.767028 0.000000 15 C 2.711796 3.011205 4.057729 3.303779 0.000000 16 H 3.651384 4.047273 5.054724 4.393961 1.097462 17 C 3.303985 2.585877 3.588149 2.711573 1.544631 18 H 4.394165 3.519459 4.418918 3.651111 2.281887 19 O 3.380960 2.930576 3.928117 2.465650 2.382187 20 O 2.465892 3.487715 4.563234 3.380856 1.446150 21 C 2.786268 3.326997 4.364627 2.786159 2.368888 22 H 2.291988 3.019878 3.923831 2.291988 2.999435 23 H 3.784415 4.403724 5.427048 3.784306 3.142199 16 17 18 19 20 16 H 0.000000 17 C 2.281839 0.000000 18 H 2.591228 1.097448 0.000000 19 O 3.183201 1.446155 2.030106 0.000000 20 O 2.030102 2.382187 3.183219 2.319943 0.000000 21 C 3.146851 2.368900 3.146868 1.442718 1.442705 22 H 3.923998 2.999459 3.924015 2.081940 2.081935 23 H 3.666612 3.142198 3.666623 2.063642 2.063629 21 22 23 21 C 0.000000 22 H 1.098874 0.000000 23 H 1.099365 1.858304 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573237 1.1437770 1.0569399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3565667102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.947599597493E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-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 -0.002810579 -0.000990705 -0.001242930 2 6 -0.039036739 -0.010069855 -0.021176600 3 6 -0.039006080 0.010064982 -0.021165068 4 6 -0.002805919 0.000995318 -0.001242543 5 1 0.001646649 0.000840126 0.003552367 6 1 -0.001444780 -0.000552589 -0.000757907 7 1 -0.001443058 0.000552275 -0.000757464 8 1 0.001647167 -0.000839399 0.003552129 9 6 -0.000717100 0.000202628 -0.002732435 10 1 0.001569624 -0.000445228 -0.002470587 11 1 0.000817030 -0.000044960 0.001776515 12 6 -0.000715670 -0.000201854 -0.002727416 13 1 0.001571125 0.000444897 -0.002470927 14 1 0.000817366 0.000044986 0.001778628 15 6 0.030286676 -0.007779654 0.026862252 16 1 -0.000031598 0.002327632 0.000264440 17 6 0.030319024 0.007778211 0.026878647 18 1 -0.000030559 -0.002328991 0.000264589 19 8 0.006114901 -0.001518221 -0.002418564 20 8 0.006099627 0.001516158 -0.002417337 21 6 0.006390600 0.000003386 -0.002745748 22 1 0.000186719 0.000000140 -0.000172606 23 1 0.000575574 0.000000716 -0.000431437 ------------------------------------------------------------------- Cartesian Forces: Max 0.039036739 RMS 0.010630098 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563768 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09221 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053749 0.670992 -0.706237 2 6 0 0.895355 1.302678 0.017711 3 6 0 0.895226 -1.302627 0.017740 4 6 0 2.053694 -0.671094 -0.706222 5 1 0 2.749484 1.295383 -1.247546 6 1 0 0.920848 2.405132 0.003881 7 1 0 0.920613 -2.405092 0.003979 8 1 0 2.749366 -1.295572 -1.247508 9 6 0 0.724932 -0.770527 1.454775 10 1 0 1.498470 -1.164403 2.133415 11 1 0 -0.243645 -1.153547 1.837196 12 6 0 0.724900 0.770639 1.454734 13 1 0 1.498294 1.164587 2.133495 14 1 0 -0.243764 1.153632 1.836978 15 6 0 -0.432025 -0.775319 -0.838579 16 1 0 -0.463575 -1.283691 -1.813130 17 6 0 -0.432102 0.775407 -0.838579 18 1 0 -0.463706 1.283843 -1.813082 19 8 0 -1.667907 1.159467 -0.187704 20 8 0 -1.667804 -1.159523 -0.187760 21 6 0 -2.320341 -0.000078 0.367846 22 1 0 -2.193536 -0.000096 1.459459 23 1 0 -3.361445 -0.000119 0.014278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504993 0.000000 3 C 2.400309 2.605304 0.000000 4 C 1.342085 2.400334 1.504992 0.000000 5 H 1.080244 2.244710 3.433493 2.155038 0.000000 6 H 2.189743 1.102836 3.707873 3.354214 2.478209 7 H 3.354205 3.707881 1.102844 2.189750 4.313305 8 H 2.155048 3.433517 2.244713 1.080243 2.590955 9 C 2.917825 2.528315 1.541817 2.538779 3.958451 10 H 3.426461 3.305517 2.204334 2.935160 4.364228 11 H 3.882783 3.262037 2.151667 3.461141 4.946889 12 C 2.538812 1.541803 2.528318 2.917879 3.417106 13 H 2.935343 2.204346 3.305639 3.426687 3.607495 14 H 3.461133 2.151636 3.261921 3.882757 4.300455 15 C 2.878958 2.610219 1.665212 2.491421 3.817992 16 H 3.373858 3.447895 2.280085 2.817298 4.158757 17 C 2.491559 1.665349 2.610231 2.879073 3.249633 18 H 2.817494 2.280176 3.447961 3.374051 3.262599 19 O 3.789222 2.575464 3.560023 4.179728 4.544786 20 O 4.179660 3.560117 2.575235 3.789052 5.163540 21 C 4.553751 3.487186 3.486987 4.553687 5.476389 22 H 4.814564 3.649261 3.649054 4.814496 5.782698 23 H 5.503986 4.451701 4.451493 5.503913 6.372910 6 7 8 9 10 6 H 0.000000 7 H 4.810224 0.000000 8 H 4.313312 2.478224 0.000000 9 C 3.496897 2.194289 3.417066 0.000000 10 H 4.196444 2.531349 3.607297 1.101840 0.000000 11 H 4.169086 2.506501 4.300429 1.109545 1.767152 12 C 2.194297 3.496893 3.958510 1.541166 2.191667 13 H 2.531334 4.196565 4.364487 2.191670 2.328990 14 H 2.506554 4.168954 4.946866 2.187885 2.914883 15 C 3.557425 2.279406 3.249482 2.568666 3.565242 16 H 4.338845 2.544681 3.262370 3.514981 4.408976 17 C 2.279520 3.557431 3.818103 2.998018 4.040138 18 H 2.544726 4.338927 4.158976 4.038835 5.041714 19 O 2.879243 4.409451 5.163594 3.485440 4.562227 20 O 4.409604 2.878908 4.544554 2.928212 3.925961 21 C 4.052507 4.052194 5.476276 3.323958 4.365341 22 H 4.195619 4.195278 5.782579 3.018451 3.929470 23 H 4.911555 4.911214 6.372779 4.400800 5.428174 11 12 13 14 15 11 H 0.000000 12 C 2.187886 0.000000 13 H 2.914770 1.101839 0.000000 14 H 2.307179 1.109551 1.767147 0.000000 15 C 2.708933 2.997958 4.040123 3.303771 0.000000 16 H 3.659261 4.038773 5.041711 4.394559 1.099631 17 C 3.303959 2.568650 3.565264 2.708713 1.550726 18 H 4.394750 3.514938 4.408983 3.658998 2.278335 19 O 3.388034 2.928194 3.925916 2.475390 2.386303 20 O 2.475624 3.485448 4.562224 3.387940 1.448561 21 C 2.793232 3.323977 4.365310 2.793129 2.371117 22 H 2.296783 3.018497 3.929430 2.296785 2.997478 23 H 3.791320 4.400818 5.428138 3.791215 3.147984 16 17 18 19 20 16 H 0.000000 17 C 2.278295 0.000000 18 H 2.567535 1.099619 0.000000 19 O 3.171978 1.448570 2.026678 0.000000 20 O 2.026675 2.386311 3.171996 2.318989 0.000000 21 C 3.138773 2.371136 3.138788 1.441822 1.441809 22 H 3.917936 2.997505 3.917951 2.081831 2.081825 23 H 3.658501 3.147993 3.658510 2.062403 2.062391 21 22 23 21 C 0.000000 22 H 1.098954 0.000000 23 H 1.099504 1.858106 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647252 1.1493799 1.0606691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8052697222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.101101572434 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=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-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 -0.003437625 -0.000629388 -0.000357921 2 6 -0.032392899 -0.007784822 -0.017392714 3 6 -0.032361867 0.007778190 -0.017380801 4 6 -0.003432037 0.000634024 -0.000357424 5 1 0.001389649 0.000724726 0.003358335 6 1 -0.001423537 -0.000424740 -0.000727438 7 1 -0.001421657 0.000424328 -0.000726941 8 1 0.001390338 -0.000723867 0.003358044 9 6 -0.000605266 0.000160380 -0.003055989 10 1 0.001529002 -0.000344342 -0.002407527 11 1 0.000849495 -0.000101246 0.001652885 12 6 -0.000604252 -0.000159934 -0.003051865 13 1 0.001530578 0.000344098 -0.002408223 14 1 0.000849934 0.000101283 0.001655019 15 6 0.024041409 -0.005394509 0.022322140 16 1 0.000191070 0.002032965 0.000295134 17 6 0.024071133 0.005393464 0.022337623 18 1 0.000192259 -0.002033974 0.000295458 19 8 0.006317329 -0.001244953 -0.002139156 20 8 0.006301866 0.001243764 -0.002138699 21 6 0.006245075 0.000003648 -0.002546567 22 1 0.000210470 0.000000120 -0.000166348 23 1 0.000569535 0.000000783 -0.000417026 ------------------------------------------------------------------- Cartesian Forces: Max 0.032392899 RMS 0.008749369 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058659 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34986 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051624 0.670695 -0.706146 2 6 0 0.878897 1.298959 0.008967 3 6 0 0.878786 -1.298912 0.009003 4 6 0 2.051573 -0.670794 -0.706131 5 1 0 2.758341 1.300083 -1.225899 6 1 0 0.911431 2.402795 -0.000858 7 1 0 0.911210 -2.402758 -0.000757 8 1 0 2.758229 -1.300265 -1.225864 9 6 0 0.724664 -0.770451 1.452963 10 1 0 1.508789 -1.166374 2.117730 11 1 0 -0.237937 -1.154457 1.847937 12 6 0 0.724633 0.770562 1.452924 13 1 0 1.508624 1.166556 2.117803 14 1 0 -0.238053 1.154544 1.847733 15 6 0 -0.420205 -0.777741 -0.827297 16 1 0 -0.461819 -1.271161 -1.811539 17 6 0 -0.420266 0.777828 -0.827288 18 1 0 -0.461941 1.271307 -1.811488 19 8 0 -1.665205 1.159014 -0.188541 20 8 0 -1.665108 -1.159070 -0.188597 21 6 0 -2.316858 -0.000076 0.366470 22 1 0 -2.192012 -0.000095 1.458370 23 1 0 -3.357640 -0.000114 0.011529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510428 0.000000 3 C 2.401320 2.597871 0.000000 4 C 1.341488 2.401345 1.510423 0.000000 5 H 1.079686 2.248823 3.436930 2.157322 0.000000 6 H 2.190352 1.104359 3.701864 3.353249 2.475434 7 H 3.353242 3.701871 1.104365 2.190361 4.315542 8 H 2.157331 3.436955 2.248822 1.079684 2.600348 9 C 2.915386 2.528115 1.545330 2.536199 3.949589 10 H 3.412296 3.304770 2.204813 2.917945 4.338738 11 H 3.885436 3.263186 2.156297 3.463965 4.944788 12 C 2.536231 1.545319 2.528121 2.915441 3.404770 13 H 2.918119 2.204830 3.304885 3.412514 3.572110 14 H 3.463962 2.156268 3.263082 3.885417 4.294971 15 C 2.867505 2.588376 1.630458 2.477056 3.818297 16 H 3.363048 3.423051 2.261054 2.810606 4.162175 17 C 2.477175 1.630560 2.588391 2.867608 3.245795 18 H 2.810788 2.261121 3.423121 3.363231 3.273219 19 O 3.784335 2.555592 3.542924 4.174989 4.545742 20 O 4.174925 3.543007 2.555387 3.784174 5.166269 21 C 4.547975 3.468162 3.467981 4.547914 5.475737 22 H 4.810773 3.635765 3.635573 4.810708 5.779425 23 H 5.497743 4.431234 4.431048 5.497675 6.373928 6 7 8 9 10 6 H 0.000000 7 H 4.805553 0.000000 8 H 4.315548 2.475451 0.000000 9 C 3.495420 2.193747 3.404732 0.000000 10 H 4.193354 2.524625 3.571924 1.101600 0.000000 11 H 4.170508 2.509275 4.294941 1.109084 1.767479 12 C 2.193755 3.495420 3.949651 1.541013 2.192849 13 H 2.524609 4.193472 4.338989 2.192853 2.332930 14 H 2.509330 4.170386 4.944774 2.188212 2.917364 15 C 3.545711 2.257546 3.245663 2.551541 3.541925 16 H 4.319992 2.538632 3.273006 3.509334 4.396979 17 C 2.257636 3.545717 3.818398 2.984556 4.021729 18 H 2.538661 4.320074 4.162383 4.029075 5.026412 19 O 2.867276 4.399931 5.166319 3.482649 4.560762 20 O 4.400078 2.866960 4.545522 2.925194 3.923369 21 C 4.041110 4.040811 5.475630 3.320361 4.366089 22 H 4.187432 4.187102 5.779311 3.016699 3.935846 23 H 4.898886 4.898564 6.373804 4.397312 5.429399 11 12 13 14 15 11 H 0.000000 12 C 2.188213 0.000000 13 H 2.917260 1.101598 0.000000 14 H 2.309001 1.109089 1.767473 0.000000 15 C 2.707770 2.984511 4.021727 3.304950 0.000000 16 H 3.668175 4.029022 5.026414 4.395951 1.101783 17 C 3.305118 2.551512 3.541933 2.707555 1.555570 18 H 4.396124 3.509286 4.396980 3.667923 2.273537 19 O 3.396540 2.925171 3.923324 2.486604 2.389362 20 O 2.486828 3.482662 4.560767 3.396460 1.450218 21 C 2.801652 3.320381 4.366063 2.801556 2.372158 22 H 2.302764 3.016746 3.935814 2.302770 2.994713 23 H 3.799664 4.397330 5.429367 3.799566 3.152278 16 17 18 19 20 16 H 0.000000 17 C 2.273507 0.000000 18 H 2.542467 1.101775 0.000000 19 O 3.160380 1.450232 2.023465 0.000000 20 O 2.023465 2.389379 3.160398 2.318083 0.000000 21 C 3.130583 2.372183 3.130596 1.440895 1.440883 22 H 3.911711 2.994742 3.911723 2.081676 2.081670 23 H 3.650331 3.152296 3.650338 2.061053 2.061041 21 22 23 21 C 0.000000 22 H 1.099014 0.000000 23 H 1.099641 1.857966 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725100 1.1554854 1.0646511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2939833152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.106188995776 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003804839 -0.000325511 0.000573281 2 6 -0.024522941 -0.005006459 -0.012808715 3 6 -0.024494798 0.004999213 -0.012798367 4 6 -0.003798380 0.000330143 0.000573920 5 1 0.001092309 0.000562378 0.003029135 6 1 -0.001313334 -0.000258506 -0.000650190 7 1 -0.001311386 0.000258072 -0.000649697 8 1 0.001093192 -0.000561394 0.003028830 9 6 -0.000298243 0.000079186 -0.003145972 10 1 0.001418428 -0.000209688 -0.002212011 11 1 0.000857857 -0.000146743 0.001459027 12 6 -0.000297564 -0.000079148 -0.003142849 13 1 0.001420002 0.000209511 -0.002213043 14 1 0.000858416 0.000146802 0.001461076 15 6 0.016782980 -0.002993837 0.016638911 16 1 0.000299539 0.001673364 0.000236404 17 6 0.016806999 0.002992077 0.016651645 18 1 0.000300724 -0.001674066 0.000236772 19 8 0.006156564 -0.000865517 -0.001748826 20 8 0.006141294 0.000865312 -0.001749205 21 6 0.005841596 0.000003867 -0.002235005 22 1 0.000232319 0.000000113 -0.000152743 23 1 0.000539267 0.000000833 -0.000382377 ------------------------------------------------------------------- Cartesian Forces: Max 0.024522941 RMS 0.006526936 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134847 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60742 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048497 0.670498 -0.705226 2 6 0 0.862645 1.296144 0.000680 3 6 0 0.862554 -1.296103 0.000723 4 6 0 2.048452 -0.670593 -0.705210 5 1 0 2.767835 1.304943 -1.199866 6 1 0 0.899873 2.401239 -0.006452 7 1 0 0.899670 -2.401206 -0.006347 8 1 0 2.767732 -1.305115 -1.199833 9 6 0 0.724645 -0.770424 1.450482 10 1 0 1.521820 -1.167710 2.098681 11 1 0 -0.230172 -1.156105 1.860695 12 6 0 0.724614 0.770535 1.450445 13 1 0 1.521670 1.167891 2.098745 14 1 0 -0.230283 1.156192 1.860510 15 6 0 -0.409814 -0.779278 -0.816575 16 1 0 -0.458948 -1.257552 -1.810272 17 6 0 -0.409859 0.779363 -0.816557 18 1 0 -0.459060 1.257692 -1.810219 19 8 0 -1.661692 1.158655 -0.189427 20 8 0 -1.661605 -1.158711 -0.189484 21 6 0 -2.312472 -0.000073 0.364868 22 1 0 -2.189692 -0.000094 1.457035 23 1 0 -3.352796 -0.000105 0.008179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515250 0.000000 3 C 2.402570 2.592246 0.000000 4 C 1.341091 2.402597 1.515241 0.000000 5 H 1.079183 2.251919 3.440486 2.159848 0.000000 6 H 2.191595 1.105745 3.697536 3.353155 2.472930 7 H 3.353148 3.697542 1.105749 2.191604 4.318572 8 H 2.159857 3.440514 2.251914 1.079182 2.610058 9 C 2.911343 2.528175 1.548276 2.531686 3.937781 10 H 3.393861 3.302529 2.202850 2.895906 4.306621 11 H 3.887514 3.266103 2.161746 3.465792 4.940834 12 C 2.531717 1.548268 2.528184 2.911400 3.388878 13 H 2.896066 2.202870 3.302635 3.394066 3.528816 14 H 3.465796 2.161723 3.266014 3.887505 4.286810 15 C 2.856141 2.567963 1.598125 2.463186 3.819469 16 H 3.350490 3.398164 2.242221 2.802273 4.165465 17 C 2.463283 1.598188 2.567983 2.856232 3.243594 18 H 2.802437 2.242261 3.398240 3.350663 3.284450 19 O 3.777546 2.535216 3.526160 4.168614 4.545668 20 O 4.168555 3.526231 2.535041 3.777400 5.168210 21 C 4.540134 3.448793 3.448635 4.540079 5.473662 22 H 4.804926 3.621872 3.621697 4.804865 5.774021 23 H 5.489320 4.410245 4.410084 5.489258 6.373747 6 7 8 9 10 6 H 0.000000 7 H 4.802444 0.000000 8 H 4.318578 2.472949 0.000000 9 C 3.494682 2.193726 3.388844 0.000000 10 H 4.189965 2.517882 3.528650 1.101584 0.000000 11 H 4.173480 2.512502 4.286778 1.108468 1.768120 12 C 2.193732 3.494686 3.937846 1.540959 2.193751 13 H 2.517863 4.190078 4.306860 2.193755 2.335601 14 H 2.512557 4.173371 4.940832 2.189032 2.920122 15 C 3.533732 2.236485 3.243484 2.535078 3.518637 16 H 4.299640 2.531389 3.284259 3.502956 4.383085 17 C 2.236548 3.533740 3.819559 2.971263 4.002636 18 H 2.531397 4.299724 4.165661 4.018281 5.008589 19 O 2.852912 4.389385 5.168256 3.479260 4.558746 20 O 4.389522 2.852623 4.545466 2.921376 3.920456 21 C 4.027820 4.027542 5.473563 3.316033 4.367068 22 H 4.177751 4.177437 5.773913 3.014433 3.943394 23 H 4.883837 4.883540 6.373634 4.393081 5.430966 11 12 13 14 15 11 H 0.000000 12 C 2.189033 0.000000 13 H 2.920031 1.101582 0.000000 14 H 2.312297 1.108473 1.768115 0.000000 15 C 2.709621 2.971233 4.002647 3.308332 0.000000 16 H 3.679488 4.018238 5.008596 4.399215 1.103900 17 C 3.308475 2.535036 3.518628 2.709417 1.558640 18 H 4.399365 3.502904 4.383075 3.679252 2.266936 19 O 3.407399 2.921348 3.920410 2.500237 2.390836 20 O 2.500448 3.479281 4.558761 3.407335 1.450583 21 C 2.812451 3.316053 4.367049 2.812367 2.371302 22 H 2.310632 3.014480 3.943373 2.310644 2.990718 23 H 3.810372 4.393096 5.430940 3.810282 3.154120 16 17 18 19 20 16 H 0.000000 17 C 2.266914 0.000000 18 H 2.515244 1.103894 0.000000 19 O 3.148299 1.450600 2.020667 0.000000 20 O 2.020670 2.390861 3.148317 2.317366 0.000000 21 C 3.122185 2.371333 3.122197 1.439933 1.439922 22 H 3.905378 2.990749 3.905389 2.081423 2.081416 23 H 3.641743 3.154147 3.641749 2.059516 2.059506 21 22 23 21 C 0.000000 22 H 1.099047 0.000000 23 H 1.099774 1.857955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805809 1.1622962 1.0689574 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8269935239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.109838925693 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=9.26D-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=5.55D-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 -0.003757525 -0.000062609 0.001553067 2 6 -0.015778339 -0.001951746 -0.007730114 3 6 -0.015757111 0.001945536 -0.007723626 4 6 -0.003750583 0.000067249 0.001553838 5 1 0.000744186 0.000333255 0.002504648 6 1 -0.001089949 -0.000069968 -0.000513988 7 1 -0.001088092 0.000069615 -0.000513594 8 1 0.000745234 -0.000332190 0.002504407 9 6 0.000267035 -0.000049144 -0.002885631 10 1 0.001203058 -0.000041964 -0.001832256 11 1 0.000828002 -0.000167427 0.001170918 12 6 0.000267645 0.000048703 -0.002883474 13 1 0.001204488 0.000041782 -0.001833498 14 1 0.000828692 0.000167507 0.001172716 15 6 0.009002173 -0.000846718 0.009925135 16 1 0.000279764 0.001221188 0.000102400 17 6 0.009017061 0.000842890 0.009932842 18 1 0.000280725 -0.001221724 0.000102623 19 8 0.005411242 -0.000350940 -0.001206310 20 8 0.005396899 0.000351808 -0.001207570 21 6 0.005029375 0.000003934 -0.001752897 22 1 0.000247355 0.000000126 -0.000126844 23 1 0.000468664 0.000000838 -0.000312793 ------------------------------------------------------------------- Cartesian Forces: Max 0.015778339 RMS 0.004098555 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005674573 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86462 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043695 0.670456 -0.702284 2 6 0 0.847065 1.295378 -0.006544 3 6 0 0.846997 -1.295344 -0.006496 4 6 0 2.043658 -0.670545 -0.702267 5 1 0 2.778373 1.309290 -1.167070 6 1 0 0.885128 2.401495 -0.013114 7 1 0 0.884953 -2.401467 -0.013004 8 1 0 2.778287 -1.309446 -1.167039 9 6 0 0.725608 -0.770562 1.446969 10 1 0 1.539550 -1.167316 2.075018 11 1 0 -0.218487 -1.158953 1.876718 12 6 0 0.725578 0.770672 1.446935 13 1 0 1.539423 1.167494 2.075063 14 1 0 -0.218588 1.159042 1.876559 15 6 0 -0.402463 -0.779515 -0.808019 16 1 0 -0.455582 -1.242963 -1.810652 17 6 0 -0.402494 0.779593 -0.807995 18 1 0 -0.455682 1.243094 -1.810597 19 8 0 -1.656987 1.158651 -0.190266 20 8 0 -1.656913 -1.158705 -0.190324 21 6 0 -2.306600 -0.000068 0.363002 22 1 0 -2.185663 -0.000092 1.455368 23 1 0 -3.346304 -0.000093 0.004151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518718 0.000000 3 C 2.404283 2.590722 0.000000 4 C 1.341001 2.404313 1.518706 0.000000 5 H 1.078836 2.253212 3.444019 2.162313 0.000000 6 H 2.194021 1.106791 3.697042 3.354781 2.471619 7 H 3.354773 3.697045 1.106794 2.194031 4.322804 8 H 2.162321 3.444049 2.253206 1.078836 2.618736 9 C 2.903993 2.528945 1.550062 2.523188 3.920821 10 H 3.368229 3.298074 2.197434 2.866045 4.263730 11 H 3.887860 3.271974 2.168030 3.465113 4.933360 12 C 2.523216 1.550057 2.528958 2.904051 3.367061 13 H 2.866181 2.197454 3.298168 3.368412 3.473691 14 H 3.465122 2.168013 3.271907 3.887864 4.274111 15 C 2.845573 2.551248 1.571518 2.450830 3.822270 16 H 3.337070 3.375629 2.225857 2.793275 4.169732 17 C 2.450904 1.571546 2.551273 2.845653 3.244601 18 H 2.793414 2.225869 3.375711 3.337231 3.298125 19 O 3.767697 2.514503 3.510812 4.159673 4.544145 20 O 4.159619 3.510870 2.514365 3.767574 5.168830 21 C 4.528742 3.429336 3.429205 4.528696 5.469231 22 H 4.795056 3.607335 3.607180 4.795003 5.764834 23 H 5.477296 4.388930 4.388800 5.477246 6.371649 6 7 8 9 10 6 H 0.000000 7 H 4.802963 0.000000 8 H 4.322809 2.471643 0.000000 9 C 3.495603 2.194713 3.367035 0.000000 10 H 4.186284 2.512262 3.473557 1.101980 0.000000 11 H 4.179261 2.516440 4.274080 1.107631 1.769206 12 C 2.194717 3.495611 3.920889 1.541235 2.193818 13 H 2.512239 4.186387 4.263947 2.193823 2.334810 14 H 2.516494 4.179171 4.933374 2.190759 2.922734 15 C 3.522583 2.218156 3.244517 2.521427 3.497671 16 H 4.279103 2.524026 3.297964 3.497209 4.368604 17 C 2.218192 3.522595 3.822351 2.959808 3.984188 18 H 2.524007 4.279190 4.169914 4.007742 4.988891 19 O 2.835206 4.378050 5.168872 3.475508 4.556257 20 O 4.378174 2.834957 4.543973 2.916812 3.917809 21 C 4.011994 4.011747 5.469147 3.311031 4.368791 22 H 4.165791 4.165501 5.764739 3.011510 3.952669 23 H 4.865485 4.865227 6.371554 4.388145 5.433458 11 12 13 14 15 11 H 0.000000 12 C 2.190759 0.000000 13 H 2.922660 1.101978 0.000000 14 H 2.317994 1.107635 1.769203 0.000000 15 C 2.717652 2.959793 3.984210 3.316439 0.000000 16 H 3.695939 4.007710 4.988901 4.406962 1.105838 17 C 3.316550 2.521376 3.497647 2.717468 1.559108 18 H 4.407083 3.497153 4.368583 3.695727 2.258084 19 O 3.422424 2.916774 3.917758 2.518086 2.389966 20 O 2.518279 3.475540 4.556287 3.422387 1.448785 21 C 2.827466 3.311050 4.368781 2.827398 2.367397 22 H 2.321697 3.011556 3.952663 2.321718 2.985000 23 H 3.825271 4.388158 5.433439 3.825194 3.151717 16 17 18 19 20 16 H 0.000000 17 C 2.258068 0.000000 18 H 2.486056 1.105836 0.000000 19 O 3.136363 1.448801 2.018845 0.000000 20 O 2.018851 2.389997 3.136380 2.317356 0.000000 21 C 3.113812 2.367430 3.113821 1.439004 1.438994 22 H 3.899332 2.985031 3.899342 2.080935 2.080928 23 H 3.632424 3.151746 3.632425 2.057736 2.057728 21 22 23 21 C 0.000000 22 H 1.099039 0.000000 23 H 1.099891 1.858257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882740 1.1700116 1.0735538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3868306018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000777 0.000000 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019875735 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.002984563 0.000142080 0.002441654 2 6 -0.007496429 0.000608044 -0.003136688 3 6 -0.007484838 -0.000611647 -0.003135146 4 6 -0.002978291 -0.000137358 0.002442463 5 1 0.000339821 0.000034970 0.001712664 6 1 -0.000732708 0.000083644 -0.000313080 7 1 -0.000731186 -0.000083835 -0.000312905 8 1 0.000340857 -0.000033944 0.001712616 9 6 0.001078199 -0.000200379 -0.002096113 10 1 0.000826810 0.000121689 -0.001223645 11 1 0.000730164 -0.000130812 0.000757703 12 6 0.001079287 0.000199436 -0.002094647 13 1 0.000827831 -0.000122018 -0.001224797 14 1 0.000730986 0.000130878 0.000758987 15 6 0.002288223 0.000377595 0.003044616 16 1 0.000131860 0.000653069 -0.000055692 17 6 0.002292885 -0.000384052 0.003046015 18 1 0.000132362 -0.000653723 -0.000055787 19 8 0.003736188 0.000254152 -0.000494482 20 8 0.003724180 -0.000252275 -0.000496510 21 6 0.003577943 0.000003594 -0.001015880 22 1 0.000239688 0.000000160 -0.000079878 23 1 0.000330733 0.000000732 -0.000181469 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496429 RMS 0.001942311 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012341615 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12009 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037215 0.670646 -0.694498 2 6 0 0.833769 1.298269 -0.011673 3 6 0 0.833724 -1.298242 -0.011623 4 6 0 2.037193 -0.670722 -0.694478 5 1 0 2.788809 1.310500 -1.129505 6 1 0 0.867737 2.404893 -0.019971 7 1 0 0.867604 -2.404870 -0.019859 8 1 0 2.788752 -1.310626 -1.129471 9 6 0 0.729683 -0.771065 1.442544 10 1 0 1.562742 -1.163774 2.049135 11 1 0 -0.200973 -1.162648 1.895441 12 6 0 0.729658 0.771171 1.442513 13 1 0 1.562647 1.163941 2.049157 14 1 0 -0.201054 1.162741 1.895317 15 6 0 -0.400962 -0.778776 -0.806520 16 1 0 -0.454584 -1.231770 -1.815125 17 6 0 -0.400987 0.778835 -0.806498 18 1 0 -0.454676 1.231873 -1.815079 19 8 0 -1.651729 1.159619 -0.190587 20 8 0 -1.651677 -1.159669 -0.190650 21 6 0 -2.299340 -0.000059 0.361545 22 1 0 -2.178334 -0.000086 1.453871 23 1 0 -3.338683 -0.000072 0.001471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519356 0.000000 3 C 2.406497 2.596511 0.000000 4 C 1.341368 2.406528 1.519345 0.000000 5 H 1.078674 2.252083 3.446382 2.163196 0.000000 6 H 2.197790 1.107176 3.703300 3.358868 2.473718 7 H 3.358858 3.703302 1.107177 2.197799 4.327391 8 H 2.163203 3.446413 2.252081 1.078673 2.621126 9 C 2.890522 2.531349 1.550272 2.507292 3.897223 10 H 3.334329 3.292414 2.190040 2.827653 4.210585 11 H 3.883071 3.280837 2.173909 3.458188 4.919914 12 C 2.507314 1.550267 2.531366 2.890577 3.338600 13 H 2.827755 2.190052 3.292490 3.334474 3.410109 14 H 3.458200 2.173899 3.280795 3.883088 4.255662 15 C 2.838676 2.543710 1.557611 2.443118 3.826752 16 H 3.329273 3.363539 2.217380 2.789190 4.177657 17 C 2.443170 1.557620 2.543734 2.838747 3.249893 18 H 2.789301 2.217379 3.363615 3.329418 3.316080 19 O 3.755173 2.495783 3.500083 4.148758 4.541223 20 O 4.148716 3.500133 2.495690 3.755086 5.167310 21 C 4.513400 3.411938 3.411835 4.513368 5.461690 22 H 4.778726 3.592535 3.592405 4.778684 5.750128 23 H 5.462099 4.369808 4.369714 5.462066 6.367328 6 7 8 9 10 6 H 0.000000 7 H 4.809763 0.000000 8 H 4.327398 2.473746 0.000000 9 C 3.499246 2.197034 3.338585 0.000000 10 H 4.183255 2.510831 3.410015 1.102796 0.000000 11 H 4.187874 2.520585 4.255637 1.106605 1.770399 12 C 2.197037 3.499256 3.897287 1.542237 2.192267 13 H 2.510807 4.183339 4.210759 2.192273 2.327716 14 H 2.520631 4.187812 4.919941 2.193372 2.923578 15 C 3.516249 2.207323 3.249836 2.517281 3.486993 16 H 4.265728 2.519390 3.315957 3.496734 4.359672 17 C 2.207340 3.516262 3.826826 2.956146 3.972984 18 H 2.519358 4.265810 4.177820 4.003321 4.974058 19 O 2.815586 4.368268 5.167347 3.473584 4.554924 20 O 4.368373 2.815398 4.541099 2.913625 3.917798 21 C 3.994962 3.994761 5.461629 3.307263 4.372398 22 H 4.151467 4.151217 5.750053 3.008505 3.962847 23 H 4.845440 4.845241 6.367263 4.384374 5.437932 11 12 13 14 15 11 H 0.000000 12 C 2.193371 0.000000 13 H 2.923526 1.102795 0.000000 14 H 2.325388 1.106609 1.770398 0.000000 15 C 2.736411 2.956144 3.973009 3.333072 0.000000 16 H 3.719866 4.003300 4.974067 4.423273 1.106962 17 C 3.333142 2.517234 3.486966 2.736267 1.557611 18 H 4.423354 3.496684 4.359648 3.719696 2.250064 19 O 3.442257 2.913573 3.917740 2.540760 2.387712 20 O 2.540930 3.473632 4.554973 3.442260 1.445221 21 C 2.847384 3.307282 4.372399 2.847343 2.361063 22 H 2.335913 3.008552 3.962861 2.335953 2.979056 23 H 3.844988 4.384384 5.437922 3.844932 3.144748 16 17 18 19 20 16 H 0.000000 17 C 2.250053 0.000000 18 H 2.463644 1.106961 0.000000 19 O 3.129061 1.445232 2.019190 0.000000 20 O 2.019195 2.387738 3.129066 2.319289 0.000000 21 C 3.107754 2.361089 3.107754 1.438438 1.438431 22 H 3.895471 2.979084 3.895479 2.080017 2.080012 23 H 3.624242 3.144768 3.624230 2.056110 2.056105 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.099949 1.858999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929249 1.1775427 1.0774559 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8275937824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072855313 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-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 -0.001357017 0.000176722 0.002464180 2 6 -0.002632802 0.001046825 -0.000905905 3 6 -0.002627768 -0.001048160 -0.000906287 4 6 -0.001353297 -0.000172151 0.002464932 5 1 0.000022635 -0.000148124 0.000819655 6 1 -0.000340833 0.000082228 -0.000120026 7 1 -0.000339812 -0.000082344 -0.000120062 8 1 0.000023238 0.000148964 0.000819851 9 6 0.001477358 -0.000222392 -0.000925612 10 1 0.000349930 0.000134015 -0.000571528 11 1 0.000518295 -0.000021198 0.000306368 12 6 0.001479093 0.000221051 -0.000924624 13 1 0.000350336 -0.000134534 -0.000572309 14 1 0.000519175 0.000021158 0.000306967 15 6 -0.000413547 0.000177106 -0.000909474 16 1 -0.000031732 0.000139220 -0.000114632 17 6 -0.000413105 -0.000183603 -0.000911317 18 1 -0.000031611 -0.000140070 -0.000114888 19 8 0.001396016 0.000461351 0.000032152 20 8 0.001387982 -0.000459268 0.000030224 21 6 0.001694626 0.000002586 -0.000132789 22 1 0.000183906 0.000000159 -0.000015096 23 1 0.000138935 0.000000462 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632802 RMS 0.000871753 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025677704 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37146 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033009 0.670897 -0.681930 2 6 0 0.823407 1.301793 -0.015800 3 6 0 0.823384 -1.301771 -0.015751 4 6 0 2.033001 -0.670945 -0.681907 5 1 0 2.797743 1.308793 -1.095897 6 1 0 0.851916 2.408529 -0.025860 7 1 0 0.851843 -2.408509 -0.025752 8 1 0 2.797720 -1.308874 -1.095852 9 6 0 0.737244 -0.771669 1.438606 10 1 0 1.585221 -1.160594 2.027743 11 1 0 -0.181731 -1.164600 1.911397 12 6 0 0.737230 0.771763 1.438578 13 1 0 1.585171 1.160733 2.027736 14 1 0 -0.181778 1.164695 1.911310 15 6 0 -0.403995 -0.778577 -0.813042 16 1 0 -0.458581 -1.229423 -1.822616 17 6 0 -0.404017 0.778603 -0.813030 18 1 0 -0.458666 1.229470 -1.822590 19 8 0 -1.649120 1.160823 -0.190769 20 8 0 -1.649098 -1.160865 -0.190837 21 6 0 -2.292848 -0.000046 0.363037 22 1 0 -2.166341 -0.000075 1.454768 23 1 0 -3.333661 -0.000047 0.007216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518189 0.000000 3 C 2.407988 2.603564 0.000000 4 C 1.341842 2.408010 1.518183 0.000000 5 H 1.078471 2.250481 3.446717 2.162310 0.000000 6 H 2.201084 1.107149 3.710423 3.362814 2.478032 7 H 3.362805 3.710424 1.107149 2.201091 4.330135 8 H 2.162315 3.446738 2.250482 1.078471 2.617667 9 C 2.873444 2.534160 1.550350 2.487108 3.872685 10 H 3.301091 3.289343 2.185450 2.789706 4.162356 11 H 3.872915 3.287474 2.177836 3.445861 4.902934 12 C 2.487121 1.550346 2.534174 2.873480 3.310239 13 H 2.789765 2.185457 3.289389 3.301176 3.354004 14 H 3.445869 2.177831 3.287457 3.872931 4.235754 15 C 2.838512 2.543629 1.554305 2.442894 3.832525 16 H 3.334726 3.363797 2.216626 2.796623 4.192172 17 C 2.442925 1.554308 2.543643 2.838563 3.257666 18 H 2.796704 2.216626 3.363853 3.334838 3.337450 19 O 3.746911 2.482715 3.494035 4.141812 4.540457 20 O 4.141791 3.494081 2.482675 3.746868 5.166502 21 C 4.500573 3.398433 3.398363 4.500554 5.454876 22 H 4.759225 3.577153 3.577051 4.759193 5.732466 23 H 5.452177 4.356206 4.356150 5.452161 6.365850 6 7 8 9 10 6 H 0.000000 7 H 4.817038 0.000000 8 H 4.330140 2.478053 0.000000 9 C 3.503066 2.199256 3.310231 0.000000 10 H 4.182542 2.512365 3.353950 1.103363 0.000000 11 H 4.193881 2.523516 4.235740 1.105641 1.770783 12 C 2.199257 3.503074 3.872726 1.543432 2.190938 13 H 2.512352 4.182591 4.162456 2.190943 2.321327 14 H 2.523544 4.193850 4.902956 2.194893 2.922809 15 C 3.514913 2.203096 3.257633 2.524360 3.488979 16 H 4.263851 2.517176 3.337364 3.503585 4.359716 17 C 2.203104 3.514921 3.832580 2.962378 3.973354 18 H 2.517150 4.263913 4.192301 4.008761 4.971413 19 O 2.799848 4.361442 5.166524 3.476223 4.557602 20 O 4.361521 2.799745 4.540390 2.915680 3.922106 21 C 3.980203 3.980067 5.454839 3.306616 4.376932 22 H 4.135639 4.135448 5.732410 3.004401 3.968542 23 H 4.829223 4.829102 6.365817 4.383668 5.442867 11 12 13 14 15 11 H 0.000000 12 C 2.194892 0.000000 13 H 2.922781 1.103362 0.000000 14 H 2.329295 1.105643 1.770785 0.000000 15 C 2.760612 2.962387 3.973376 3.353771 0.000000 16 H 3.744823 4.008752 4.971416 4.444168 1.107015 17 C 3.353796 2.524327 3.488960 2.760523 1.557180 18 H 4.444201 3.503552 4.359703 3.744713 2.248206 19 O 3.461203 2.915614 3.922041 2.563561 2.387223 20 O 2.563702 3.476292 4.557673 3.461255 1.443456 21 C 2.865382 3.306637 4.376946 2.865377 2.357337 22 H 2.345912 3.004450 3.968578 2.345978 2.975717 23 H 3.862221 4.383679 5.442869 3.862197 3.140363 16 17 18 19 20 16 H 0.000000 17 C 2.248201 0.000000 18 H 2.458893 1.107014 0.000000 19 O 3.129470 1.443462 2.021073 0.000000 20 O 2.021072 2.387234 3.129449 2.321689 0.000000 21 C 3.106925 2.357352 3.106912 1.438299 1.438295 22 H 3.894738 2.975741 3.894742 2.079182 2.079181 23 H 3.622945 3.140368 3.622913 2.055358 2.055354 21 22 23 21 C 0.000000 22 H 1.099036 0.000000 23 H 1.099955 1.859582 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944413 1.1819356 1.0791204 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0028586213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000895 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524945804 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000069393 0.000080748 0.001135245 2 6 -0.000747795 0.000187656 -0.000372740 3 6 -0.000745726 -0.000188064 -0.000372923 4 6 -0.000068200 -0.000077706 0.001135715 5 1 -0.000024553 -0.000079655 0.000305303 6 1 -0.000100339 0.000001117 -0.000040151 7 1 -0.000099811 -0.000001251 -0.000040242 8 1 -0.000024445 0.000080190 0.000305483 9 6 0.000683677 -0.000096978 -0.000245366 10 1 0.000056628 0.000044169 -0.000200962 11 1 0.000236042 0.000021212 0.000056355 12 6 0.000684970 0.000095851 -0.000245052 13 1 0.000056641 -0.000044592 -0.000201484 14 1 0.000236752 -0.000021331 0.000056509 15 6 -0.000355714 0.000020521 -0.000710630 16 1 -0.000043397 -0.000002063 -0.000051983 17 6 -0.000355243 -0.000023982 -0.000711909 18 1 -0.000043335 0.000001571 -0.000052128 19 8 0.000015697 0.000059047 -0.000134145 20 8 0.000011829 -0.000058042 -0.000134487 21 6 0.000543804 0.000001289 0.000396364 22 1 0.000125259 0.000000088 0.000017257 23 1 0.000026654 0.000000205 0.000105971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135715 RMS 0.000326886 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 21 Maximum DWI gradient std dev = 0.038430784 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62522 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034262 0.671006 -0.670918 2 6 0 0.817466 1.302436 -0.019452 3 6 0 0.817465 -1.302419 -0.019407 4 6 0 2.034265 -0.671016 -0.670891 5 1 0 2.807547 1.308313 -1.069219 6 1 0 0.842865 2.409218 -0.030976 7 1 0 0.842860 -2.409201 -0.030887 8 1 0 2.807551 -1.308338 -1.069167 9 6 0 0.741311 -0.771987 1.435697 10 1 0 1.596648 -1.159573 2.015375 11 1 0 -0.171006 -1.165798 1.918933 12 6 0 0.741314 0.772059 1.435672 13 1 0 1.596652 1.159663 2.015336 14 1 0 -0.171004 1.165890 1.918892 15 6 0 -0.407274 -0.778479 -0.819222 16 1 0 -0.462240 -1.230198 -1.828273 17 6 0 -0.407290 0.778469 -0.819224 18 1 0 -0.462305 1.230184 -1.828273 19 8 0 -1.652397 1.159896 -0.196192 20 8 0 -1.652399 -1.159930 -0.196247 21 6 0 -2.282817 -0.000031 0.375203 22 1 0 -2.129536 -0.000053 1.463825 23 1 0 -3.331995 -0.000024 0.044416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408209 2.604855 0.000000 4 C 1.342022 2.408212 1.517796 0.000000 5 H 1.078319 2.249993 3.446513 2.162030 0.000000 6 H 2.202347 1.107134 3.711742 3.364040 2.479902 7 H 3.364039 3.711742 1.107133 2.202349 4.331056 8 H 2.162031 3.446517 2.249994 1.078320 2.616651 9 C 2.862129 2.535052 1.550640 2.473791 3.856369 10 H 3.280045 3.287724 2.183544 2.765180 4.131762 11 H 3.865797 3.290378 2.180115 3.437327 4.891018 12 C 2.473792 1.550640 2.535056 2.862131 3.291104 13 H 2.765185 2.183547 3.287728 3.280047 3.317053 14 H 3.437328 2.180113 3.290383 3.865800 4.221476 15 C 2.843255 2.543585 1.553771 2.448400 3.840869 16 H 3.344633 3.365073 2.216948 2.807980 4.208528 17 C 2.448412 1.553771 2.543585 2.843273 3.267784 18 H 2.808024 2.216950 3.365098 3.344691 3.357707 19 O 3.749111 2.480277 3.492057 4.143555 4.547010 20 O 4.143563 3.492096 2.480283 3.749108 5.171598 21 C 4.492420 3.385842 3.385806 4.492408 5.450681 22 H 4.727014 3.547028 3.546963 4.726990 5.701133 23 H 5.455154 4.349541 4.349520 5.455148 6.375414 6 7 8 9 10 6 H 0.000000 7 H 4.818419 0.000000 8 H 4.331056 2.479907 0.000000 9 C 3.504498 2.200376 3.291104 0.000000 10 H 4.182344 2.513355 3.317049 1.103562 0.000000 11 H 4.196524 2.525029 4.221476 1.104955 1.770294 12 C 2.200377 3.504501 3.856371 1.544046 2.190628 13 H 2.513359 4.182347 4.131762 2.190630 2.319236 14 H 2.525031 4.196526 4.891021 2.195714 2.922615 15 C 3.513629 2.200810 3.267770 2.530603 3.492259 16 H 4.263675 2.514742 3.357660 3.508845 4.360921 17 C 2.200810 3.513629 3.840890 2.967805 3.975766 18 H 2.514730 4.263705 4.208597 4.013836 4.972308 19 O 2.795431 4.357991 5.171595 3.482108 4.563689 20 O 4.358036 2.795413 4.546995 2.922942 3.930340 21 C 3.967285 3.967224 5.450662 3.296349 4.368633 22 H 4.107820 4.107711 5.701094 2.972950 3.941210 23 H 4.820746 4.820707 6.375403 4.373032 5.433300 11 12 13 14 15 11 H 0.000000 12 C 2.195714 0.000000 13 H 2.922614 1.103562 0.000000 14 H 2.331687 1.104956 1.770296 0.000000 15 C 2.775488 2.967822 3.975781 3.366550 0.000000 16 H 3.759058 4.013840 4.972303 4.457275 1.106912 17 C 3.366527 2.530590 3.492251 2.775465 1.556947 18 H 4.457256 3.508833 4.360917 3.759020 2.248542 19 O 3.475216 2.922884 3.930289 2.582275 2.386586 20 O 2.582352 3.482184 4.563764 3.475310 1.443585 21 C 2.863889 3.296375 4.368662 2.863931 2.355906 22 H 2.324203 2.973000 3.941266 2.324297 2.963854 23 H 3.855476 4.373048 5.433319 3.855500 3.147356 16 17 18 19 20 16 H 0.000000 17 C 2.248542 0.000000 18 H 2.460383 1.106912 0.000000 19 O 3.129330 1.443588 2.021125 0.000000 20 O 2.021119 2.386585 3.129294 2.319826 0.000000 21 C 3.111771 2.355911 3.111752 1.438524 1.438523 22 H 3.889863 2.963872 3.889865 2.080577 2.080579 23 H 3.640849 3.147352 3.640810 2.055324 2.055321 21 22 23 21 C 0.000000 22 H 1.099360 0.000000 23 H 1.100088 1.860277 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962048 1.1829025 1.0794580 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0509960616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000868 0.000000 0.000796 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645418048 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037311 0.000035728 0.000074648 2 6 -0.000008860 -0.000009769 -0.000025276 3 6 -0.000008609 0.000009718 -0.000025585 4 6 0.000037441 -0.000035374 0.000074572 5 1 -0.000053446 -0.000035393 0.000051046 6 1 -0.000000259 -0.000007652 -0.000000892 7 1 -0.000000198 0.000007575 -0.000000950 8 1 -0.000053497 0.000035510 0.000051075 9 6 -0.000041487 -0.000018372 0.000010659 10 1 -0.000028385 0.000008487 -0.000017498 11 1 0.000028386 0.000006623 -0.000010587 12 6 -0.000041361 0.000018162 0.000010911 13 1 -0.000028576 -0.000008634 -0.000017675 14 1 0.000028697 -0.000006734 -0.000010645 15 6 -0.000020116 -0.000001074 -0.000068508 16 1 0.000001796 0.000000024 -0.000005420 17 6 -0.000019969 0.000000795 -0.000068700 18 1 0.000001853 -0.000000059 -0.000005449 19 8 -0.000184386 -0.000140206 -0.000151443 20 8 -0.000184300 0.000140417 -0.000150495 21 6 0.000286671 0.000000174 0.000318941 22 1 0.000069622 0.000000025 -0.000162157 23 1 0.000181674 0.000000028 0.000129429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318941 RMS 0.000082386 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136631172 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22590 NET REACTION COORDINATE UP TO THIS POINT = 4.85112 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034244 0.671023 -0.667505 2 6 0 0.815583 1.302377 -0.019539 3 6 0 0.815593 -1.302365 -0.019509 4 6 0 2.034250 -0.671017 -0.667488 5 1 0 2.808679 1.308335 -1.063164 6 1 0 0.840946 2.409164 -0.031013 7 1 0 0.840965 -2.409152 -0.030956 8 1 0 2.808691 -1.308331 -1.063131 9 6 0 0.737961 -0.772049 1.435617 10 1 0 1.593425 -1.159215 2.015465 11 1 0 -0.173574 -1.166789 1.919165 12 6 0 0.737958 0.772095 1.435600 13 1 0 1.593423 1.159278 2.015436 14 1 0 -0.173578 1.166843 1.919141 15 6 0 -0.407233 -0.778741 -0.822440 16 1 0 -0.460229 -1.230970 -1.831271 17 6 0 -0.407245 0.778724 -0.822451 18 1 0 -0.460258 1.230939 -1.831287 19 8 0 -1.655950 1.157881 -0.204790 20 8 0 -1.655941 -1.157907 -0.204792 21 6 0 -2.267106 -0.000017 0.392064 22 1 0 -2.075984 -0.000017 1.475057 23 1 0 -3.327026 -0.000022 0.097473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604742 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.202320 1.107136 3.711633 3.364014 2.479745 7 H 3.364014 3.711633 1.107136 2.202320 4.330942 8 H 2.161975 3.446356 2.249805 1.078176 2.616666 9 C 2.861106 2.535103 1.550695 2.472574 3.854838 10 H 3.277563 3.287205 2.183262 2.762408 4.128390 11 H 3.865602 3.291472 2.180663 3.436721 4.890232 12 C 2.472574 1.550695 2.535105 2.861105 3.289265 13 H 2.762406 2.183262 3.287203 3.277558 3.313132 14 H 3.436721 2.180663 3.291476 3.865603 4.219955 15 C 2.843701 2.543813 1.553765 2.448766 3.841345 16 H 3.345792 3.365697 2.217048 2.808979 4.209966 17 C 2.448770 1.553765 2.543812 2.843705 3.268118 18 H 2.808991 2.217048 3.365704 3.345808 3.358862 19 O 3.750822 2.482674 3.492229 4.144458 4.548885 20 O 4.144460 3.492241 2.482676 3.750821 5.172232 21 C 4.480468 3.371738 3.371726 4.480464 5.439951 22 H 4.683464 3.505881 3.505860 4.683456 5.658117 23 H 5.456987 4.344093 4.344085 5.456985 6.380106 6 7 8 9 10 6 H 0.000000 7 H 4.818315 0.000000 8 H 4.330942 2.479745 0.000000 9 C 3.504529 2.200353 3.289265 0.000000 10 H 4.181820 2.513240 3.313135 1.103603 0.000000 11 H 4.197605 2.525020 4.219957 1.104779 1.769638 12 C 2.200353 3.504530 3.854837 1.544144 2.190439 13 H 2.513242 4.181818 4.128383 2.190440 2.318492 14 H 2.525019 4.197608 4.890232 2.196361 2.922691 15 C 3.513837 2.200610 3.268114 2.531865 3.493007 16 H 4.264335 2.514429 3.358848 3.509819 4.361195 17 C 2.200610 3.513836 3.841350 2.969051 3.976437 18 H 2.514425 4.264344 4.209986 4.015016 4.972720 19 O 2.798285 4.357582 5.172231 3.485165 4.566935 20 O 4.357595 2.798280 4.548881 2.927558 3.935469 21 C 3.955140 3.955121 5.439945 3.273449 4.345442 22 H 4.071962 4.071928 5.658104 2.918197 3.885916 23 H 4.815878 4.815865 6.380102 4.348653 5.406779 11 12 13 14 15 11 H 0.000000 12 C 2.196361 0.000000 13 H 2.922693 1.103603 0.000000 14 H 2.333632 1.104779 1.769638 0.000000 15 C 2.778773 2.969058 3.976441 3.369891 0.000000 16 H 3.761923 4.015018 4.972718 4.460636 1.106824 17 C 3.369879 2.531862 3.493006 2.778770 1.557466 18 H 4.460625 3.509816 4.361194 3.761915 2.249310 19 O 3.480332 2.927542 3.935457 2.590095 2.385642 20 O 2.590112 3.485189 4.566959 3.480367 1.443789 21 C 2.841878 3.273459 4.345455 2.841899 2.353839 22 H 2.275467 2.918216 3.885938 2.275505 2.944424 23 H 3.824156 4.348660 5.406790 3.824172 3.158771 16 17 18 19 20 16 H 0.000000 17 C 2.249310 0.000000 18 H 2.461908 1.106824 0.000000 19 O 3.127587 1.443790 2.020027 0.000000 20 O 2.020025 2.385642 3.127575 2.315788 0.000000 21 C 3.118216 2.353841 3.118211 1.438914 1.438913 22 H 3.880428 2.944430 3.880429 2.083036 2.083036 23 H 3.667944 3.158770 3.667933 2.055382 2.055380 21 22 23 21 C 0.000000 22 H 1.099728 0.000000 23 H 1.100098 1.860872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947666 1.1846685 1.0819770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1603113102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000547 0.000000 0.000828 Rot= 1.000000 0.000000 -0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670899855 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001128 0.000001267 0.000009164 2 6 -0.000006757 -0.000000100 -0.000001987 3 6 -0.000006677 0.000000077 -0.000002037 4 6 -0.000001088 -0.000001210 0.000009163 5 1 -0.000002118 -0.000001218 0.000002377 6 1 -0.000000002 -0.000000550 0.000000002 7 1 0.000000010 0.000000546 -0.000000007 8 1 -0.000002109 0.000001221 0.000002363 9 6 0.000005353 -0.000003637 0.000000264 10 1 -0.000000709 0.000000224 0.000000008 11 1 -0.000005790 -0.000000152 0.000001655 12 6 0.000005321 0.000003520 0.000000300 13 1 -0.000000719 -0.000000231 0.000000016 14 1 -0.000005817 0.000000130 0.000001667 15 6 -0.000029152 -0.000007793 -0.000013072 16 1 0.000003508 0.000003689 0.000000008 17 6 -0.000029237 0.000007885 -0.000013135 18 1 0.000003535 -0.000003715 0.000000027 19 8 -0.000131786 -0.000210547 0.000149107 20 8 -0.000131582 0.000210016 0.000149125 21 6 0.000005146 0.000000423 -0.000019524 22 1 -0.000034515 0.000000086 -0.000361742 23 1 0.000366313 0.000000067 0.000086259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366313 RMS 0.000080248 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 = 0.000000654 at pt 41 Maximum DWI gradient std dev = 0.551423242 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25284 NET REACTION COORDINATE UP TO THIS POINT = 5.10396 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040926 0.708792 -0.680424 2 6 0 1.130450 1.358570 0.126941 3 6 0 1.130274 -1.358566 0.126971 4 6 0 2.040847 -0.708916 -0.680410 5 1 0 2.629909 1.245504 -1.417471 6 1 0 0.954879 2.429558 0.028795 7 1 0 0.954654 -2.429552 0.028902 8 1 0 2.629779 -1.245713 -1.417438 9 6 0 0.722265 -0.770318 1.453092 10 1 0 1.439297 -1.141323 2.216092 11 1 0 -0.269281 -1.160846 1.757138 12 6 0 0.722222 0.770426 1.453031 13 1 0 1.439082 1.141547 2.216133 14 1 0 -0.269425 1.160900 1.756837 15 6 0 -0.622265 -0.693177 -0.986701 16 1 0 -0.332449 -1.423215 -1.718224 17 6 0 -0.622473 0.693326 -0.986794 18 1 0 -0.332543 1.423426 -1.718219 19 8 0 -1.678115 1.165349 -0.178672 20 8 0 -1.677950 -1.165392 -0.178758 21 6 0 -2.342733 -0.000078 0.379243 22 1 0 -2.198887 -0.000182 1.467273 23 1 0 -3.384712 -0.000113 0.032564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379498 0.000000 3 C 2.398988 2.717136 0.000000 4 C 1.417708 2.398986 1.379512 0.000000 5 H 1.085449 2.155544 3.378666 2.170256 0.000000 6 H 2.154884 1.089712 3.793453 3.395927 2.509860 7 H 3.395929 3.793466 1.089712 2.154885 4.290048 8 H 2.170259 3.378665 2.155562 1.085450 2.491217 9 C 2.911790 2.541153 1.507018 2.508836 3.992840 10 H 3.489224 3.272523 2.122997 2.989743 4.507470 11 H 3.843736 3.311230 2.157612 3.388594 4.926861 12 C 2.508866 1.507011 2.541171 2.911837 3.479189 13 H 2.989906 2.122988 3.272694 3.489455 3.825174 14 H 3.388564 2.157612 3.311092 3.843663 4.299946 15 C 3.025212 2.919225 2.180460 2.680714 3.810601 16 H 3.354906 3.644590 2.355522 2.686972 3.998510 17 C 2.681006 2.180755 2.919393 3.025463 3.326916 18 H 2.687206 2.355667 3.644728 3.355132 2.982990 19 O 3.780405 2.831744 3.788221 4.194674 4.483316 20 O 4.194553 3.788265 2.831415 3.780143 5.089644 21 C 4.565288 3.737992 3.737768 4.565204 5.432018 22 H 4.805336 3.837602 3.837308 4.805226 5.761142 23 H 5.518011 4.716102 4.715868 5.517919 6.311088 6 7 8 9 10 6 H 0.000000 7 H 4.859110 0.000000 8 H 4.290046 2.509863 0.000000 9 C 3.510262 2.198950 3.479159 0.000000 10 H 4.215462 2.584224 3.825007 1.110832 0.000000 11 H 4.168541 2.468691 4.299963 1.108206 1.769254 12 C 2.198931 3.510275 3.992891 1.540744 2.179735 13 H 2.584158 4.215614 4.507727 2.179744 2.282870 14 H 2.468713 4.168390 4.926783 2.192103 2.903598 15 C 3.642813 2.555998 3.326653 2.786809 3.835200 16 H 4.421894 2.392028 2.982746 3.405282 4.324048 17 C 2.556161 3.642985 3.810835 3.147001 4.227920 18 H 2.392031 4.422075 3.998765 3.997793 5.019578 19 O 2.928126 4.460704 5.089765 3.488738 4.557839 20 O 4.460777 2.927769 4.483002 2.929172 3.931045 21 C 4.110983 4.110699 5.431900 3.337759 4.356628 22 H 4.233095 4.232679 5.760982 3.021000 3.885784 23 H 4.973466 4.973157 6.310953 4.413432 5.416754 11 12 13 14 15 11 H 0.000000 12 C 2.192115 0.000000 13 H 2.903479 1.110830 0.000000 14 H 2.321745 1.108211 1.769272 0.000000 15 C 2.805702 3.146756 4.227707 3.330030 0.000000 16 H 3.485824 3.997656 5.019511 4.331013 1.073348 17 C 3.330444 2.786915 3.835316 2.805491 1.386503 18 H 4.331347 3.405256 4.324030 3.485530 2.258111 19 O 3.338167 2.929170 3.930977 2.393872 2.285137 20 O 2.394173 3.488689 4.557780 3.337979 1.410755 21 C 2.746849 3.337760 4.356557 2.746677 2.303519 22 H 2.270361 3.021078 3.885763 2.270414 2.997994 23 H 3.745313 4.413430 5.416673 3.745141 3.024955 16 17 18 19 20 16 H 0.000000 17 C 2.258064 0.000000 18 H 2.846641 1.073354 0.000000 19 O 3.298743 1.410761 2.060915 0.000000 20 O 2.060777 2.285123 3.298794 2.330742 0.000000 21 C 3.235109 2.303510 3.235208 1.452999 1.453017 22 H 3.956767 2.998079 3.956926 2.082980 2.082909 23 H 3.795628 3.024882 3.795713 2.077353 2.077395 21 22 23 21 C 0.000000 22 H 1.097498 0.000000 23 H 1.098138 1.861336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962722 1.0945909 1.0204435 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2013273505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= -0.006327 -0.000001 -0.004120 Rot= 1.000000 0.000000 0.000282 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) = -0.643634732108E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572763 0.002798978 0.001058429 2 6 0.010233759 0.003171785 0.005036691 3 6 0.010244328 -0.003159301 0.005037636 4 6 -0.000568478 -0.002798203 0.001060696 5 1 -0.000439394 -0.000171674 -0.000420725 6 1 0.000153329 0.000057613 0.000151321 7 1 0.000148986 -0.000058105 0.000151180 8 1 -0.000440728 0.000172135 -0.000420322 9 6 -0.000096144 0.000048600 -0.000511400 10 1 -0.000172216 0.000069998 0.000182205 11 1 -0.000034758 -0.000031114 -0.000283042 12 6 -0.000094914 -0.000052469 -0.000515596 13 1 -0.000173367 -0.000070883 0.000183631 14 1 -0.000032052 0.000033645 -0.000282251 15 6 -0.009038567 0.002870509 -0.007095210 16 1 0.000752701 -0.000111948 0.000960829 17 6 -0.009003070 -0.002878214 -0.007064510 18 1 0.000741536 0.000108378 0.000974833 19 8 -0.000358474 0.000291508 0.000616542 20 8 -0.000377197 -0.000283521 0.000634989 21 6 -0.000790893 -0.000012042 0.000483697 22 1 -0.000031461 0.000006778 0.000027581 23 1 -0.000050164 -0.000002453 0.000032798 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244328 RMS 0.002912733 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 = 0.000020422 at pt 18 Maximum DWI gradient std dev = 0.028882467 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039783 0.713418 -0.678502 2 6 0 1.146821 1.363250 0.134497 3 6 0 1.146656 -1.363235 0.134531 4 6 0 2.039710 -0.713537 -0.678486 5 1 0 2.622469 1.242934 -1.425661 6 1 0 0.958550 2.431572 0.032039 7 1 0 0.958277 -2.431547 0.032135 8 1 0 2.622332 -1.243139 -1.425632 9 6 0 0.722208 -0.770257 1.452420 10 1 0 1.435832 -1.140066 2.220098 11 1 0 -0.270262 -1.161238 1.751870 12 6 0 0.722169 0.770363 1.452357 13 1 0 1.435616 1.140277 2.220147 14 1 0 -0.270383 1.161319 1.751583 15 6 0 -0.636510 -0.687908 -0.997585 16 1 0 -0.318137 -1.428860 -1.704620 17 6 0 -0.636668 0.688040 -0.997624 18 1 0 -0.318291 1.429093 -1.704535 19 8 0 -1.678684 1.165722 -0.177924 20 8 0 -1.678534 -1.165765 -0.177993 21 6 0 -2.343984 -0.000085 0.379973 22 1 0 -2.199536 -0.000112 1.467836 23 1 0 -3.385867 -0.000141 0.033191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371362 0.000000 3 C 2.402329 2.726485 0.000000 4 C 1.426955 2.402340 1.371368 0.000000 5 H 1.085429 2.150839 3.377032 2.173858 0.000000 6 H 2.150811 1.089612 3.800848 3.400803 2.511250 7 H 3.400803 3.800856 1.089615 2.150823 4.289116 8 H 2.173863 3.377040 2.150849 1.085428 2.486073 9 C 2.911722 2.543436 1.506191 2.505952 3.993405 10 H 3.493143 3.271063 2.117314 2.991386 4.514240 11 H 3.841530 3.316181 2.159686 3.382756 4.923884 12 C 2.505976 1.506187 2.543441 2.911764 3.481014 13 H 2.991554 2.117322 3.271217 3.493370 3.835502 14 H 3.382721 2.159678 3.316056 3.841465 4.297689 15 C 3.037775 2.944338 2.217529 2.695299 3.812132 16 H 3.346948 3.650251 2.352106 2.669098 3.982897 17 C 2.695529 2.217755 2.944444 3.037971 3.333632 18 H 2.669354 2.352218 3.650388 3.347209 2.959814 19 O 3.779174 2.849579 3.804707 4.196264 4.479144 20 O 4.196155 3.804760 2.849274 3.778934 5.084991 21 C 4.565838 3.755617 3.755394 4.565756 5.428726 22 H 4.804968 3.851578 3.851338 4.804881 5.759273 23 H 5.518456 4.734380 4.734138 5.518361 6.306631 6 7 8 9 10 6 H 0.000000 7 H 4.863118 0.000000 8 H 4.289111 2.511269 0.000000 9 C 3.510705 2.198368 3.480987 0.000000 10 H 4.215685 2.585182 3.835330 1.111462 0.000000 11 H 4.168462 2.465863 4.297711 1.107940 1.769306 12 C 2.198362 3.510698 3.993449 1.540620 2.179101 13 H 2.585121 4.215824 4.514496 2.179104 2.280344 14 H 2.465898 4.168307 4.923811 2.192195 2.902938 15 C 3.651780 2.577585 3.333400 2.802753 3.853899 16 H 4.421408 2.377168 2.959507 3.388655 4.308506 17 C 2.577756 3.651859 3.812313 3.158464 4.241576 18 H 2.377178 4.421559 3.983199 3.985743 5.008021 19 O 2.932825 4.465202 5.085089 3.488598 4.557124 20 O 4.465328 2.932426 4.478843 2.928862 3.930748 21 C 4.115914 4.115571 5.428599 3.338389 4.355758 22 H 4.236521 4.236141 5.759139 3.021581 3.883465 23 H 4.978674 4.978285 6.306478 4.414020 5.415790 11 12 13 14 15 11 H 0.000000 12 C 2.192192 0.000000 13 H 2.902804 1.111460 0.000000 14 H 2.322556 1.107944 1.769301 0.000000 15 C 2.813837 3.158287 4.241434 3.333409 0.000000 16 H 3.467165 3.985640 5.007985 4.319334 1.072507 17 C 3.333736 2.802788 3.853949 2.813591 1.375948 18 H 4.319589 3.388576 4.308449 3.466807 2.254492 19 O 3.335041 2.928860 3.930681 2.388792 2.279016 20 O 2.389063 3.488553 4.557064 3.334887 1.409217 21 C 2.744212 3.338396 4.355691 2.744084 2.299181 22 H 2.269579 3.021627 3.883399 2.269596 2.999068 23 H 3.742860 4.414031 5.415721 3.742741 3.015706 16 17 18 19 20 16 H 0.000000 17 C 2.254457 0.000000 18 H 2.857953 1.072495 0.000000 19 O 3.303596 1.409214 2.061692 0.000000 20 O 2.061671 2.279007 3.303616 2.331487 0.000000 21 C 3.238979 2.299177 3.239005 1.453609 1.453602 22 H 3.955434 2.999100 3.955457 2.083021 2.083013 23 H 3.804233 3.015670 3.804264 2.078047 2.078044 21 22 23 21 C 0.000000 22 H 1.097411 0.000000 23 H 1.098080 1.861609 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911348 1.0906741 1.0170914 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9617028326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000119 0.000001 0.000183 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) = -0.888042595932E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613273 0.003797457 0.001494692 2 6 0.015961328 0.005023041 0.008027467 3 6 0.015967583 -0.005022780 0.008031285 4 6 -0.000612078 -0.003794774 0.001495359 5 1 -0.000636368 -0.000238311 -0.000659772 6 1 0.000410990 0.000190365 0.000338210 7 1 0.000410142 -0.000189638 0.000337738 8 1 -0.000636538 0.000238633 -0.000659970 9 6 0.000121286 0.000018820 -0.000602215 10 1 -0.000337222 0.000125362 0.000385566 11 1 -0.000076715 -0.000037816 -0.000502347 12 6 0.000123620 -0.000017791 -0.000602699 13 1 -0.000336664 -0.000125756 0.000385340 14 1 -0.000076137 0.000038282 -0.000501884 15 6 -0.014179728 0.004022280 -0.011238881 16 1 0.001040859 -0.000272058 0.001236690 17 6 -0.014158323 -0.004025949 -0.011216525 18 1 0.001041261 0.000272551 0.001237651 19 8 -0.000942937 0.000487795 0.001053256 20 8 -0.000946441 -0.000490631 0.001059365 21 6 -0.001362032 0.000000328 0.000796286 22 1 -0.000061988 0.000000940 0.000048439 23 1 -0.000100627 -0.000000350 0.000056946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967583 RMS 0.004545818 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 = 0.000016900 at pt 45 Maximum DWI gradient std dev = 0.018696841 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51522 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039217 0.717160 -0.676994 2 6 0 1.163002 1.368282 0.142590 3 6 0 1.162843 -1.368268 0.142627 4 6 0 2.039144 -0.717277 -0.676977 5 1 0 2.615287 1.240391 -1.433705 6 1 0 0.964682 2.434358 0.036713 7 1 0 0.964402 -2.434328 0.036805 8 1 0 2.615148 -1.240592 -1.433679 9 6 0 0.722472 -0.770255 1.451931 10 1 0 1.431428 -1.138540 2.225444 11 1 0 -0.271425 -1.161579 1.745518 12 6 0 0.722434 0.770362 1.451868 13 1 0 1.431217 1.138747 2.225489 14 1 0 -0.271539 1.161664 1.745236 15 6 0 -0.650907 -0.683800 -1.008932 16 1 0 -0.305923 -1.433797 -1.692423 17 6 0 -0.651047 0.683931 -1.008953 18 1 0 -0.306073 1.434029 -1.692326 19 8 0 -1.679551 1.166103 -0.177098 20 8 0 -1.679402 -1.166147 -0.177164 21 6 0 -2.345415 -0.000085 0.380788 22 1 0 -2.200365 -0.000105 1.468475 23 1 0 -3.387220 -0.000143 0.033914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365075 0.000000 3 C 2.405996 2.736550 0.000000 4 C 1.434436 2.406007 1.365080 0.000000 5 H 1.085468 2.147137 3.376317 2.176474 0.000000 6 H 2.147737 1.089522 3.809258 3.405382 2.512406 7 H 3.405380 3.809262 1.089524 2.147748 4.288517 8 H 2.176479 3.376326 2.147145 1.085466 2.480983 9 C 2.911794 2.545935 1.505265 2.503734 3.994039 10 H 3.498167 3.270243 2.112590 2.995134 4.522191 11 H 3.838917 3.320716 2.160811 3.377072 4.920368 12 C 2.503757 1.505263 2.545940 2.911834 3.482865 13 H 2.995297 2.112603 3.270392 3.498387 3.847344 14 H 3.377037 2.160804 3.320597 3.838853 4.294838 15 C 3.051170 2.971079 2.254833 2.710662 3.814573 16 H 3.340268 3.657412 2.351378 2.654030 3.968839 17 C 2.710871 2.255030 2.971170 3.051347 3.340509 18 H 2.654276 2.351471 3.657544 3.340522 2.939170 19 O 3.778979 2.867610 3.821578 4.198296 4.475513 20 O 4.198190 3.821627 2.867312 3.778741 5.080815 21 C 4.567093 3.773348 3.773132 4.567012 5.425839 22 H 4.805368 3.865578 3.865347 4.805283 5.757776 23 H 5.519613 4.752780 4.752542 5.519518 6.302612 6 7 8 9 10 6 H 0.000000 7 H 4.868686 0.000000 8 H 4.288514 2.512427 0.000000 9 C 3.511560 2.197783 3.482842 0.000000 10 H 4.215922 2.585986 3.847179 1.112013 0.000000 11 H 4.168781 2.463100 4.294862 1.107771 1.769341 12 C 2.197778 3.511552 3.994081 1.540618 2.178302 13 H 2.585924 4.216056 4.522439 2.178303 2.277287 14 H 2.463137 4.168627 4.920295 2.192350 2.902005 15 C 3.664206 2.601372 3.340290 2.819484 3.873512 16 H 4.423457 2.367492 2.938866 3.374144 4.295957 17 C 2.601537 3.664263 3.814736 3.171303 4.256692 18 H 2.367498 4.423594 3.969134 3.975315 4.998594 19 O 2.940435 4.472063 5.080907 3.488973 4.556509 20 O 4.472199 2.940028 4.475213 2.929110 3.930719 21 C 4.123305 4.122955 5.425711 3.339527 4.354696 22 H 4.241943 4.241565 5.757644 3.022645 3.880587 23 H 4.986567 4.986169 6.302457 4.415135 5.414621 11 12 13 14 15 11 H 0.000000 12 C 2.192346 0.000000 13 H 2.901872 1.112011 0.000000 14 H 2.323243 1.107775 1.769335 0.000000 15 C 2.821219 3.171150 4.256571 3.336929 0.000000 16 H 3.448875 3.975224 4.998567 4.307563 1.071760 17 C 3.337234 2.819497 3.873538 2.820960 1.367731 18 H 4.307801 3.374053 4.295886 3.448508 2.251919 19 O 3.331272 2.929109 3.930656 2.382832 2.274246 20 O 2.383093 3.488931 4.556450 3.331127 1.407941 21 C 2.740984 3.339536 4.354631 2.740865 2.295680 22 H 2.268608 3.022690 3.880521 2.268628 3.000967 23 H 3.739880 4.415148 5.414556 3.739771 3.007046 16 17 18 19 20 16 H 0.000000 17 C 2.251891 0.000000 18 H 2.867826 1.071753 0.000000 19 O 3.307951 1.407939 2.062557 0.000000 20 O 2.062545 2.274242 3.307970 2.332250 0.000000 21 C 3.242417 2.295679 3.242438 1.454168 1.454162 22 H 3.954195 3.000990 3.954207 2.083075 2.083071 23 H 3.811823 3.007020 3.811853 2.078651 2.078644 21 22 23 21 C 0.000000 22 H 1.097316 0.000000 23 H 1.098034 1.861879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852435 1.0862814 1.0133859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6722666107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120593018423E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-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 -0.000179513 0.003603560 0.001362948 2 6 0.018427049 0.006095596 0.009777840 3 6 0.018433720 -0.006096861 0.009781666 4 6 -0.000179266 -0.003601285 0.001363516 5 1 -0.000696265 -0.000259440 -0.000747831 6 1 0.000744822 0.000312191 0.000542851 7 1 0.000744369 -0.000311887 0.000542536 8 1 -0.000696426 0.000259771 -0.000748030 9 6 0.000539593 -0.000042581 -0.000436305 10 1 -0.000490677 0.000167606 0.000583588 11 1 -0.000111177 -0.000028797 -0.000687716 12 6 0.000541931 0.000043574 -0.000436719 13 1 -0.000490083 -0.000167710 0.000583087 14 1 -0.000110572 0.000029180 -0.000687294 15 6 -0.016643515 0.003580985 -0.013500980 16 1 0.000994252 -0.000300316 0.001202583 17 6 -0.016625029 -0.003582627 -0.013482961 18 1 0.000994615 0.000300192 0.001203541 19 8 -0.001587863 0.000575083 0.001315116 20 8 -0.001589485 -0.000577311 0.001318970 21 6 -0.001788240 0.000000709 0.001009428 22 1 -0.000092299 0.000000443 0.000064456 23 1 -0.000139941 -0.000000075 0.000075710 ------------------------------------------------------------------- Cartesian Forces: Max 0.018433720 RMS 0.005307359 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 = 0.000011145 at pt 45 Maximum DWI gradient std dev = 0.010331416 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77283 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039150 0.720113 -0.675856 2 6 0 1.178977 1.373522 0.151078 3 6 0 1.178824 -1.373509 0.151118 4 6 0 2.039078 -0.720228 -0.675839 5 1 0 2.608522 1.237960 -1.441411 6 1 0 0.973702 2.437958 0.043000 7 1 0 0.973419 -2.437926 0.043089 8 1 0 2.608381 -1.238158 -1.441386 9 6 0 0.723099 -0.770308 1.451681 10 1 0 1.425996 -1.136833 2.232179 11 1 0 -0.272782 -1.161771 1.738032 12 6 0 0.723063 0.770416 1.451617 13 1 0 1.425791 1.137040 2.232218 14 1 0 -0.272890 1.161860 1.737754 15 6 0 -0.665374 -0.680767 -1.020656 16 1 0 -0.296318 -1.437940 -1.682251 17 6 0 -0.665500 0.680897 -1.020663 18 1 0 -0.296464 1.438171 -1.682145 19 8 0 -1.680742 1.166475 -0.176231 20 8 0 -1.680593 -1.166521 -0.176295 21 6 0 -2.347035 -0.000084 0.381680 22 1 0 -2.201403 -0.000102 1.469190 23 1 0 -3.388799 -0.000143 0.034756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360390 0.000000 3 C 2.409835 2.747031 0.000000 4 C 1.440342 2.409846 1.360394 0.000000 5 H 1.085552 2.144294 3.376382 2.178272 0.000000 6 H 2.145443 1.089423 3.818514 3.409677 2.513187 7 H 3.409674 3.818515 1.089424 2.145454 4.288291 8 H 2.178277 3.376391 2.144301 1.085551 2.476118 9 C 2.912003 2.548608 1.504327 2.502129 3.994739 10 H 3.504408 3.270151 2.109010 3.000999 4.531365 11 H 3.835802 3.324716 2.161085 3.371413 4.916246 12 C 2.502151 1.504326 2.548613 2.912041 3.484704 13 H 3.001155 2.109025 3.270294 3.504620 3.860646 14 H 3.371377 2.161079 3.324603 3.835738 4.291319 15 C 3.065258 2.999116 2.292163 2.726631 3.817977 16 H 3.335332 3.666321 2.354026 2.642357 3.956835 17 C 2.726823 2.292335 2.999197 3.065420 3.347621 18 H 2.642597 2.354105 3.666452 3.335580 2.921811 19 O 3.779743 2.885826 3.838722 4.200752 4.472536 20 O 4.200648 3.838767 2.885535 3.779507 5.077259 21 C 4.568992 3.791139 3.790928 4.568910 5.423464 22 H 4.806478 3.879592 3.879367 4.806392 5.756716 23 H 5.521446 4.771274 4.771043 5.521350 6.299192 6 7 8 9 10 6 H 0.000000 7 H 4.875884 0.000000 8 H 4.288288 2.513207 0.000000 9 C 3.512856 2.197212 3.484683 0.000000 10 H 4.216184 2.586461 3.860490 1.112467 0.000000 11 H 4.169521 2.460573 4.291344 1.107709 1.769364 12 C 2.197207 3.512846 3.994780 1.540723 2.177381 13 H 2.586396 4.216314 4.531606 2.177381 2.273873 14 H 2.460612 4.169369 4.916172 2.192511 2.900803 15 C 3.680270 2.627699 3.347413 2.836956 3.893938 16 H 4.428548 2.364108 2.921508 3.362510 4.287166 17 C 2.627856 3.680310 3.818125 3.185386 4.273111 18 H 2.364111 4.428675 3.957124 3.967083 4.991937 19 O 2.951407 4.481560 5.077347 3.489938 4.556038 20 O 4.481701 2.950997 4.472236 2.930021 3.930970 21 C 4.133528 4.133175 5.423334 3.341238 4.353425 22 H 4.249641 4.249264 5.756584 3.024274 3.877155 23 H 4.997582 4.997179 6.299035 4.416846 5.413222 11 12 13 14 15 11 H 0.000000 12 C 2.192507 0.000000 13 H 2.900672 1.112464 0.000000 14 H 2.323631 1.107712 1.769358 0.000000 15 C 2.827694 3.185251 4.273006 3.340381 0.000000 16 H 3.431495 3.967002 4.991919 4.296038 1.071084 17 C 3.340666 2.836951 3.893944 2.827425 1.361664 18 H 4.296262 3.362409 4.287082 3.431124 2.250236 19 O 3.326782 2.930022 3.930908 2.376006 2.270755 20 O 2.376258 3.489898 4.555979 3.326645 1.406972 21 C 2.737103 3.341248 4.353362 2.736993 2.293002 22 H 2.267450 3.024320 3.877091 2.267475 3.003668 23 H 3.736320 4.416861 5.413159 3.736220 2.999031 16 17 18 19 20 16 H 0.000000 17 C 2.250215 0.000000 18 H 2.876111 1.071078 0.000000 19 O 3.311752 1.406971 2.063449 0.000000 20 O 2.063441 2.270754 3.311769 2.332995 0.000000 21 C 3.245409 2.293003 3.245426 1.454672 1.454667 22 H 3.953265 3.003686 3.953269 2.083123 2.083122 23 H 3.818221 2.999013 3.818250 2.079176 2.079169 21 22 23 21 C 0.000000 22 H 1.097218 0.000000 23 H 1.098011 1.862125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786922 1.0814271 1.0093616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3347171261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.155396235070E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-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 0.000274730 0.002987855 0.001089433 2 6 0.019083361 0.006442156 0.010520050 3 6 0.019089648 -0.006444145 0.010523806 4 6 0.000274697 -0.002985881 0.001089788 5 1 -0.000676460 -0.000252571 -0.000740818 6 1 0.001074570 0.000410260 0.000728380 7 1 0.001074406 -0.000410135 0.000728205 8 1 -0.000676620 0.000252887 -0.000741005 9 6 0.001003800 -0.000105457 -0.000140857 10 1 -0.000617393 0.000185977 0.000740149 11 1 -0.000132126 -0.000010176 -0.000827837 12 6 0.001005970 0.000106368 -0.000141446 13 1 -0.000616785 -0.000186003 0.000739557 14 1 -0.000131528 0.000010504 -0.000827437 15 6 -0.017435520 0.002740286 -0.014431080 16 1 0.000772805 -0.000268895 0.001000508 17 6 -0.017420088 -0.002741257 -0.014416136 18 1 0.000773225 0.000268744 0.001001220 19 8 -0.002174625 0.000567793 0.001402132 20 8 -0.002175326 -0.000569318 0.001404404 21 6 -0.002083715 0.000000775 0.001130931 22 1 -0.000116283 0.000000183 0.000074795 23 1 -0.000170742 0.000000050 0.000093258 ------------------------------------------------------------------- Cartesian Forces: Max 0.019089648 RMS 0.005551206 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 = 0.000006720 at pt 34 Maximum DWI gradient std dev = 0.007208433 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03046 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039457 0.722421 -0.675000 2 6 0 1.194770 1.378774 0.159786 3 6 0 1.194621 -1.378763 0.159830 4 6 0 2.039384 -0.722534 -0.674982 5 1 0 2.602267 1.235687 -1.448619 6 1 0 0.985659 2.442280 0.050877 7 1 0 0.985376 -2.442247 0.050965 8 1 0 2.602125 -1.235882 -1.448597 9 6 0 0.724094 -0.770404 1.451694 10 1 0 1.419581 -1.135095 2.240138 11 1 0 -0.274280 -1.161773 1.729480 12 6 0 0.724061 0.770513 1.451629 13 1 0 1.419382 1.135302 2.240171 14 1 0 -0.274382 1.161865 1.729206 15 6 0 -0.679829 -0.678568 -1.032609 16 1 0 -0.289526 -1.441301 -1.674367 17 6 0 -0.679943 0.678697 -1.032605 18 1 0 -0.289668 1.441529 -1.674254 19 8 0 -1.682247 1.166812 -0.175369 20 8 0 -1.682099 -1.166859 -0.175432 21 6 0 -2.348835 -0.000083 0.382632 22 1 0 -2.202622 -0.000101 1.469966 23 1 0 -3.390613 -0.000142 0.035757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356894 0.000000 3 C 2.413640 2.757537 0.000000 4 C 1.444955 2.413650 1.356897 0.000000 5 H 1.085673 2.142077 3.376969 2.179445 0.000000 6 H 2.143665 1.089327 3.828302 3.413686 2.513519 7 H 3.413683 3.828301 1.089327 2.143675 4.288390 8 H 2.179450 3.376977 2.142082 1.085672 2.471569 9 C 2.912306 2.551378 1.503465 2.501006 3.995466 10 H 3.511786 3.270771 2.106576 3.008702 4.541617 11 H 3.832113 3.328126 2.160685 3.365622 4.911482 12 C 2.501026 1.503465 2.551384 2.912343 3.486473 13 H 3.008851 2.106592 3.270911 3.511990 3.875109 14 H 3.365585 2.160679 3.328018 3.832048 4.287090 15 C 3.079800 3.027967 2.329323 2.742982 3.822250 16 H 3.332355 3.676966 2.360272 2.634240 3.947112 17 C 2.743160 2.329475 3.028041 3.079948 3.355028 18 H 2.634473 2.360339 3.677095 3.332597 2.908019 19 O 3.781295 2.904218 3.855993 4.203544 4.470232 20 O 4.203442 3.856033 2.903932 3.781059 5.074350 21 C 4.571400 3.808942 3.808738 4.571318 5.421626 22 H 4.808133 3.893602 3.893382 4.808048 5.756064 23 H 5.523851 4.789836 4.789610 5.523755 6.296449 6 7 8 9 10 6 H 0.000000 7 H 4.884527 0.000000 8 H 4.288386 2.513539 0.000000 9 C 3.514547 2.196672 3.486453 0.000000 10 H 4.216487 2.586437 3.874962 1.112810 0.000000 11 H 4.170654 2.458406 4.287117 1.107739 1.769364 12 C 2.196667 3.514537 3.995505 1.540917 2.176428 13 H 2.586371 4.216615 4.541850 2.176428 2.270398 14 H 2.458446 4.170504 4.911407 2.192631 2.899412 15 C 3.699660 2.656615 3.354827 2.855030 3.914947 16 H 4.436751 2.367285 2.907717 3.354070 4.282308 17 C 2.656763 3.699689 3.822386 3.200462 4.290535 18 H 2.367285 4.436872 3.947394 3.961302 4.988286 19 O 2.965759 4.493634 5.074435 3.491507 4.555743 20 O 4.493777 2.965348 4.469931 2.931635 3.931464 21 C 4.146571 4.146218 5.421495 3.343528 4.351958 22 H 4.259598 4.259222 5.755932 3.026445 3.873207 23 H 5.011728 5.011325 6.296290 4.419162 5.411597 11 12 13 14 15 11 H 0.000000 12 C 2.192627 0.000000 13 H 2.899284 1.112808 0.000000 14 H 2.323638 1.107743 1.769358 0.000000 15 C 2.833213 3.200341 4.290443 3.343531 0.000000 16 H 3.415340 3.961229 4.988272 4.284975 1.070491 17 C 3.343801 2.855009 3.914935 2.832937 1.357265 18 H 4.285187 3.353962 4.282213 3.414965 2.249166 19 O 3.321616 2.931637 3.931403 2.368441 2.268288 20 O 2.368686 3.491467 4.555685 3.321486 1.406316 21 C 2.732636 3.343540 4.351897 2.732533 2.291033 22 H 2.266127 3.026492 3.873147 2.266159 3.007008 23 H 3.732240 4.419179 5.411536 3.732147 2.991658 16 17 18 19 20 16 H 0.000000 17 C 2.249150 0.000000 18 H 2.882830 1.070487 0.000000 19 O 3.314954 1.406315 2.064316 0.000000 20 O 2.064312 2.268290 3.314970 2.333672 0.000000 21 C 3.247939 2.291035 3.247953 1.455112 1.455108 22 H 3.952699 3.007022 3.952697 2.083172 2.083172 23 H 3.823376 2.991647 3.823404 2.079633 2.079627 21 22 23 21 C 0.000000 22 H 1.097121 0.000000 23 H 1.098009 1.862331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716910 1.0761748 1.0050902 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9578864296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190753638475E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615110 0.002324505 0.000823782 2 6 0.018770958 0.006273329 0.010585883 3 6 0.018776620 -0.006275467 0.010589349 4 6 0.000614970 -0.002322803 0.000824011 5 1 -0.000613515 -0.000230331 -0.000680336 6 1 0.001358049 0.000475190 0.000878410 7 1 0.001358073 -0.000475185 0.000878341 8 1 -0.000613669 0.000230615 -0.000680507 9 6 0.001432688 -0.000151595 0.000189654 10 1 -0.000709999 0.000180646 0.000842454 11 1 -0.000139018 0.000012578 -0.000922793 12 6 0.001434692 0.000152338 0.000188885 13 1 -0.000709411 -0.000180635 0.000841825 14 1 -0.000138428 -0.000012287 -0.000922417 15 6 -0.017266084 0.001950915 -0.014481220 16 1 0.000490090 -0.000215099 0.000732615 17 6 -0.017253409 -0.001951621 -0.014468813 18 1 0.000490473 0.000214954 0.000733178 19 8 -0.002648769 0.000488079 0.001337290 20 8 -0.002649134 -0.000488961 0.001338439 21 6 -0.002274592 0.000000676 0.001181640 22 1 -0.000131523 0.000000062 0.000079917 23 1 -0.000194172 0.000000097 0.000110414 ------------------------------------------------------------------- Cartesian Forces: Max 0.018776620 RMS 0.005497735 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 = 0.000004030 at pt 34 Maximum DWI gradient std dev = 0.005232931 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28810 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040030 0.724218 -0.674353 2 6 0 1.210407 1.383880 0.168591 3 6 0 1.210263 -1.383870 0.168637 4 6 0 2.039957 -0.724330 -0.674335 5 1 0 2.596597 1.233603 -1.455223 6 1 0 1.000451 2.447188 0.060263 7 1 0 1.000168 -2.447156 0.060351 8 1 0 2.596454 -1.233796 -1.455202 9 6 0 0.725452 -0.770531 1.451977 10 1 0 1.412284 -1.133474 2.249093 11 1 0 -0.275850 -1.161562 1.719969 12 6 0 0.725420 0.770640 1.451912 13 1 0 1.412091 1.133681 2.249120 14 1 0 -0.275946 1.161656 1.719698 15 6 0 -0.694225 -0.676982 -1.044653 16 1 0 -0.285547 -1.443936 -1.668853 17 6 0 -0.694329 0.677110 -1.044640 18 1 0 -0.285685 1.444163 -1.668735 19 8 0 -1.684052 1.167092 -0.174567 20 8 0 -1.683905 -1.167139 -0.174629 21 6 0 -2.350808 -0.000083 0.383630 22 1 0 -2.203978 -0.000101 1.470786 23 1 0 -3.392670 -0.000141 0.036954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.417266 2.767749 0.000000 4 C 1.448547 2.417276 1.354248 0.000000 5 H 1.085817 2.140298 3.377870 2.180168 0.000000 6 H 2.142198 1.089239 3.838329 3.417416 2.513398 7 H 3.417413 3.838326 1.089240 2.142208 4.288769 8 H 2.180172 3.377877 2.140303 1.085816 2.467399 9 C 2.912674 2.554163 1.502727 2.500253 3.996192 10 H 3.520173 3.272050 2.105186 3.017914 4.552758 11 H 3.827825 3.330917 2.159765 3.359588 4.906079 12 C 2.500271 1.502727 2.554170 2.912709 3.488133 13 H 3.018056 2.105202 3.272186 3.520370 3.890397 14 H 3.359551 2.159760 3.330813 3.827760 4.282150 15 C 3.094613 3.057243 2.366187 2.759552 3.827324 16 H 3.331400 3.689257 2.370111 2.629613 3.939747 17 C 2.759719 2.366320 3.057311 3.094750 3.362805 18 H 2.629842 2.370167 3.689386 3.331637 2.897840 19 O 3.783479 2.922781 3.873275 4.206600 4.468609 20 O 4.206500 3.873311 2.922501 3.783243 5.072098 21 C 4.574209 3.826728 3.826528 4.574127 5.420348 22 H 4.810183 3.907575 3.907359 4.810097 5.755786 23 H 5.526743 4.808447 4.808227 5.526646 6.294446 6 7 8 9 10 6 H 0.000000 7 H 4.894344 0.000000 8 H 4.288765 2.513418 0.000000 9 C 3.516562 2.196170 3.488116 0.000000 10 H 4.216838 2.585767 3.890260 1.113041 0.000000 11 H 4.172127 2.456686 4.282179 1.107849 1.769339 12 C 2.196165 3.516552 3.996229 1.541171 2.175530 13 H 2.585700 4.216963 4.552984 2.175530 2.267155 14 H 2.456727 4.171981 4.906003 2.192674 2.897931 15 C 3.721989 2.688032 3.362611 2.873568 3.936309 16 H 4.447975 2.376901 2.897539 3.348906 4.281276 17 C 2.688171 3.722011 3.827450 3.216293 4.308679 18 H 2.376897 4.448092 3.940024 3.958044 4.987654 19 O 2.983345 4.508105 5.072181 3.493671 4.555659 20 O 4.508248 2.982935 4.468308 2.933964 3.932169 21 C 4.162287 4.161936 5.420216 3.346390 4.350332 22 H 4.271670 4.271294 5.755654 3.029104 3.868805 23 H 5.028865 5.028465 6.294286 4.422072 5.409768 11 12 13 14 15 11 H 0.000000 12 C 2.192670 0.000000 13 H 2.897806 1.113039 0.000000 14 H 2.323218 1.107852 1.769333 0.000000 15 C 2.837779 3.216184 4.308596 3.346220 0.000000 16 H 3.400580 3.957976 4.987644 4.274516 1.069983 17 C 3.346476 2.873535 3.936282 2.837498 1.354092 18 H 4.274718 3.348791 4.281171 3.400204 2.248475 19 O 3.315860 2.933967 3.932108 2.360303 2.266587 20 O 2.360541 3.493632 4.555603 3.315737 1.405938 21 C 2.727689 3.346403 4.350273 2.727593 2.289640 22 H 2.264677 3.029153 3.868749 2.264717 3.010807 23 H 3.727735 4.422090 5.409710 3.727650 2.984895 16 17 18 19 20 16 H 0.000000 17 C 2.248463 0.000000 18 H 2.888100 1.069979 0.000000 19 O 3.317556 1.405938 2.065124 0.000000 20 O 2.065121 2.266590 3.317570 2.334231 0.000000 21 C 3.250031 2.289643 3.250043 1.455487 1.455484 22 H 3.952515 3.010817 3.952510 2.083230 2.083230 23 H 3.827341 2.984889 3.827368 2.080036 2.080032 21 22 23 21 C 0.000000 22 H 1.097027 0.000000 23 H 1.098027 1.862489 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644349 1.0705865 1.0006324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5506539113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225301260822E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829550 0.001752444 0.000605233 2 6 0.017952390 0.005785102 0.010241421 3 6 0.017957324 -0.005787099 0.010244509 4 6 0.000829388 -0.001750971 0.000605399 5 1 -0.000530245 -0.000200644 -0.000594802 6 1 0.001575175 0.000506517 0.000987440 7 1 0.001575325 -0.000506598 0.000987446 8 1 -0.000530390 0.000200893 -0.000594946 9 6 0.001789145 -0.000175408 0.000498665 10 1 -0.000766840 0.000157539 0.000891829 11 1 -0.000132937 0.000035081 -0.000976229 12 6 0.001791002 0.000175973 0.000497774 13 1 -0.000766279 -0.000157518 0.000891202 14 1 -0.000132368 -0.000034829 -0.000975877 15 6 -0.016569467 0.001343345 -0.013970362 16 1 0.000212974 -0.000159628 0.000461136 17 6 -0.016559253 -0.001343969 -0.013960167 18 1 0.000213310 0.000159503 0.000461589 19 8 -0.003002300 0.000363384 0.001155376 20 8 -0.003002625 -0.000363764 0.001155695 21 6 -0.002384385 0.000000535 0.001180178 22 1 -0.000137274 0.000000000 0.000080530 23 1 -0.000211219 0.000000111 0.000126962 ------------------------------------------------------------------- Cartesian Forces: Max 0.017957324 RMS 0.005276988 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939023 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54575 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040793 0.725618 -0.673867 2 6 0 1.225913 1.388722 0.177412 3 6 0 1.225774 -1.388714 0.177461 4 6 0 2.040720 -0.725729 -0.673849 5 1 0 2.591562 1.231732 -1.461165 6 1 0 1.017866 2.452527 0.071041 7 1 0 1.017585 -2.452496 0.071129 8 1 0 2.591417 -1.231922 -1.461146 9 6 0 0.727156 -0.770674 1.452524 10 1 0 1.404245 -1.132087 2.258796 11 1 0 -0.277409 -1.161135 1.709634 12 6 0 0.727126 0.770783 1.452458 13 1 0 1.404057 1.132294 2.258816 14 1 0 -0.277499 1.161232 1.709366 15 6 0 -0.708537 -0.675833 -1.056667 16 1 0 -0.284224 -1.445937 -1.665639 17 6 0 -0.708634 0.675961 -1.056646 18 1 0 -0.284359 1.446163 -1.665516 19 8 0 -1.686144 1.167294 -0.173875 20 8 0 -1.685996 -1.167341 -0.173938 21 6 0 -2.352945 -0.000082 0.384658 22 1 0 -2.205412 -0.000101 1.471629 23 1 0 -3.394974 -0.000140 0.038377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352188 0.000000 3 C 2.420623 2.777437 0.000000 4 C 1.451347 2.420632 1.352190 0.000000 5 H 1.085972 2.138826 3.378936 2.180583 0.000000 6 H 2.140907 1.089165 3.848336 3.420878 2.512870 7 H 3.420874 3.848331 1.089165 2.140916 4.289389 8 H 2.180587 3.378942 2.138831 1.085971 2.463654 9 C 2.913086 2.556885 1.502125 2.499787 3.996902 10 H 3.529415 3.273903 2.104677 3.028306 4.564589 11 H 3.822954 3.333085 2.158450 3.353251 4.900079 12 C 2.499804 1.502126 2.556893 2.913119 3.489670 13 H 3.028440 2.104693 3.274035 3.529605 3.906190 14 H 3.353214 2.158445 3.332986 3.822889 4.276535 15 C 3.109569 3.086655 2.402672 2.776231 3.833155 16 H 3.332412 3.703059 2.383356 2.628253 3.934700 17 C 2.776389 2.402790 3.086719 3.109697 3.371025 18 H 2.628476 2.383402 3.703187 3.332643 2.891135 19 O 3.786176 2.941515 3.890486 4.209873 4.467666 20 O 4.209773 3.890518 2.941240 3.785941 5.070504 21 C 4.577341 3.844471 3.844276 4.577259 5.419647 22 H 4.812493 3.921457 3.921244 4.812406 5.755837 23 H 5.530062 4.827098 4.826883 5.529966 6.293231 6 7 8 9 10 6 H 0.000000 7 H 4.905023 0.000000 8 H 4.289385 2.512889 0.000000 9 C 3.518812 2.195707 3.489655 0.000000 10 H 4.217229 2.584352 3.906061 1.113168 0.000000 11 H 4.173881 2.455467 4.276566 1.108024 1.769289 12 C 2.195702 3.518802 3.996936 1.541457 2.174761 13 H 2.584284 4.217351 4.564806 2.174761 2.264380 14 H 2.455509 4.173739 4.900002 2.192616 2.896455 15 C 3.746843 2.721755 3.370836 2.892448 3.957817 16 H 4.462008 2.392536 2.890836 3.346911 4.283762 17 C 2.721886 3.746858 3.833272 3.232674 4.327291 18 H 2.392527 4.462122 3.934971 3.957234 4.989888 19 O 3.003910 4.524716 5.070585 3.496414 4.555825 20 O 4.524857 3.003503 4.467364 2.937010 3.933068 21 C 4.180432 4.180084 5.419514 3.349802 4.348598 22 H 4.285622 4.285248 5.755703 3.032178 3.864019 23 H 5.048742 5.048346 6.293070 4.425550 5.407778 11 12 13 14 15 11 H 0.000000 12 C 2.192610 0.000000 13 H 2.896333 1.113166 0.000000 14 H 2.322368 1.108027 1.769283 0.000000 15 C 2.841445 3.232575 4.327217 3.348364 0.000000 16 H 3.387274 3.957172 4.989881 4.264743 1.069555 17 C 3.348608 2.892404 3.957775 2.841159 1.351794 18 H 4.264937 3.346790 4.283648 3.386896 2.247997 19 O 3.309641 2.937014 3.933008 2.351789 2.265426 20 O 2.352020 3.496377 4.555770 3.309525 1.405780 21 C 2.722398 3.349816 4.348540 2.722311 2.288697 22 H 2.263149 3.032228 3.863968 2.263197 3.014885 23 H 3.722932 4.425569 5.407722 3.722854 2.978695 16 17 18 19 20 16 H 0.000000 17 C 2.247987 0.000000 18 H 2.892099 1.069553 0.000000 19 O 3.319595 1.405780 2.065856 0.000000 20 O 2.065854 2.265430 3.319608 2.334635 0.000000 21 C 3.251741 2.288700 3.251751 1.455799 1.455796 22 H 3.952702 3.014893 3.952696 2.083299 2.083299 23 H 3.830244 2.978693 3.830270 2.080398 2.080395 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.098060 1.862598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570879 1.0647168 0.9960340 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1208702631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258293579408E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947414 0.001300516 0.000432050 2 6 0.016881124 0.005131376 0.009674241 3 6 0.016885331 -0.005133111 0.009676919 4 6 0.000947248 -0.001299229 0.000432213 5 1 -0.000441186 -0.000168498 -0.000502570 6 1 0.001720739 0.000507813 0.001056337 7 1 0.001720973 -0.000507944 0.001056395 8 1 -0.000441316 0.000168709 -0.000502686 9 6 0.002062441 -0.000178593 0.000758442 10 1 -0.000790278 0.000124858 0.000896878 11 1 -0.000116067 0.000054359 -0.000993532 12 6 0.002064176 0.000178988 0.000757501 13 1 -0.000789750 -0.000124838 0.000896280 14 1 -0.000115530 -0.000054142 -0.000993205 15 6 -0.015599564 0.000913038 -0.013122228 16 1 -0.000025581 -0.000111946 0.000220128 17 6 -0.015591482 -0.000913643 -0.013114003 18 1 -0.000025295 0.000111832 0.000220491 19 8 -0.003251901 0.000221796 0.000894599 20 8 -0.003252327 -0.000221825 0.000894275 21 6 -0.002432167 0.000000406 0.001141413 22 1 -0.000134094 -0.000000030 0.000077581 23 1 -0.000222908 0.000000107 0.000142480 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885331 RMS 0.004967075 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089961 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80341 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041698 0.726713 -0.673510 2 6 0 1.241310 1.393225 0.186208 3 6 0 1.241174 -1.393218 0.186259 4 6 0 2.041625 -0.726823 -0.673492 5 1 0 2.587181 1.230085 -1.466440 6 1 0 1.037622 2.458130 0.083066 7 1 0 1.037344 -2.458100 0.083155 8 1 0 2.587035 -1.230274 -1.466422 9 6 0 0.729191 -0.770819 1.453321 10 1 0 1.395625 -1.131006 2.269011 11 1 0 -0.278870 -1.160509 1.698626 12 6 0 0.729162 0.770929 1.453254 13 1 0 1.395443 1.131213 2.269024 14 1 0 -0.278954 1.160608 1.698362 15 6 0 -0.722757 -0.674993 -1.068553 16 1 0 -0.285310 -1.447410 -1.664545 17 6 0 -0.722846 0.675120 -1.068524 18 1 0 -0.285443 1.447634 -1.664418 19 8 0 -1.688515 1.167410 -0.173341 20 8 0 -1.688368 -1.167457 -0.173405 21 6 0 -2.355240 -0.000082 0.385704 22 1 0 -2.206858 -0.000102 1.472475 23 1 0 -3.397527 -0.000139 0.040058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350545 0.000000 3 C 2.423665 2.786443 0.000000 4 C 1.453536 2.423673 1.350547 0.000000 5 H 1.086128 2.137575 3.380069 2.180800 0.000000 6 H 2.139715 1.089106 3.858104 3.424081 2.512010 7 H 3.424077 3.858099 1.089106 2.139723 4.290216 8 H 2.180802 3.380074 2.137579 1.086127 2.460359 9 C 2.913536 2.559478 1.501650 2.499551 3.997593 10 H 3.539345 3.276221 2.104868 3.039573 4.576915 11 H 3.817548 3.334653 2.156836 3.346599 4.893550 12 C 2.499567 1.501651 2.559486 2.913567 3.491085 13 H 3.039700 2.104883 3.276349 3.539527 3.922207 14 H 3.346561 2.156832 3.334558 3.817483 4.270308 15 C 3.124588 3.116008 2.438734 2.792949 3.839704 16 H 3.335255 3.718206 2.399701 2.629840 3.931848 17 C 2.793099 2.438839 3.116068 3.124707 3.379735 18 H 2.630059 2.399740 3.718334 3.335482 2.887645 19 O 3.789310 2.960430 3.907583 4.213337 4.467394 20 O 4.213239 3.907611 2.960159 3.789075 5.069563 21 C 4.580746 3.862160 3.861969 4.580663 5.419528 22 H 4.814950 3.935188 3.934978 4.814863 5.756161 23 H 5.533775 4.845785 4.845575 5.533679 6.292831 6 7 8 9 10 6 H 0.000000 7 H 4.916231 0.000000 8 H 4.290211 2.512028 0.000000 9 C 3.521199 2.195275 3.491072 0.000000 10 H 4.217632 2.582153 3.922088 1.113203 0.000000 11 H 4.175852 2.454773 4.270340 1.108250 1.769221 12 C 2.195271 3.521190 3.997626 1.541748 2.174164 13 H 2.582085 4.217751 4.577124 2.174164 2.262218 14 H 2.454815 4.175714 4.893472 2.192444 2.895056 15 C 3.773807 2.757510 3.379550 2.911560 3.979300 16 H 4.478564 2.413579 2.887346 3.347846 4.289350 17 C 2.757632 3.773819 3.839812 3.249439 4.346166 18 H 2.413567 4.478676 3.932114 3.958701 4.994721 19 O 3.027132 4.543173 5.069642 3.499723 4.556284 20 O 4.543312 3.026729 4.467092 2.940773 3.934176 21 C 4.200704 4.200360 5.419393 3.353738 4.346818 22 H 4.301164 4.300793 5.756027 3.035581 3.858925 23 H 5.071044 5.070653 6.292670 4.429567 5.405683 11 12 13 14 15 11 H 0.000000 12 C 2.192439 0.000000 13 H 2.894938 1.113201 0.000000 14 H 2.321117 1.108253 1.769215 0.000000 15 C 2.844300 3.249349 4.346098 3.349957 0.000000 16 H 3.375392 3.958643 4.994716 4.255695 1.069203 17 C 3.350190 2.911507 3.979246 2.844011 1.350113 18 H 4.255881 3.347721 4.289227 3.375014 2.247630 19 O 3.303115 2.940777 3.934114 2.343114 2.264628 20 O 2.343338 3.499687 4.556230 3.303006 1.405780 21 C 2.716923 3.353753 4.346763 2.716844 2.288093 22 H 2.261599 3.035633 3.858877 2.261656 3.019082 23 H 3.717974 4.429586 5.405628 3.717904 2.973019 16 17 18 19 20 16 H 0.000000 17 C 2.247623 0.000000 18 H 2.895043 1.069200 0.000000 19 O 3.321137 1.405780 2.066506 0.000000 20 O 2.066505 2.264633 3.321148 2.334867 0.000000 21 C 3.253135 2.288097 3.253144 1.456053 1.456051 22 H 3.953219 3.019088 3.953211 2.083380 2.083380 23 H 3.832253 2.973020 3.832278 2.080729 2.080727 21 22 23 21 C 0.000000 22 H 1.096854 0.000000 23 H 1.098105 1.862663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497764 1.0586101 0.9913260 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6748589016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.289340072667E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001778 0.000957973 0.000295217 2 6 0.015700626 0.004419126 0.009003355 3 6 0.015704158 -0.004420562 0.009005645 4 6 0.001001629 -0.000956836 0.000295406 5 1 -0.000355587 -0.000137032 -0.000414625 6 1 0.001798601 0.000484737 0.001089000 7 1 0.001798884 -0.000484896 0.001089091 8 1 -0.000355700 0.000137207 -0.000414710 9 6 0.002256332 -0.000166452 0.000960043 10 1 -0.000784977 0.000090137 0.000868740 11 1 -0.000091116 0.000068769 -0.000980854 12 6 0.002257967 0.000166703 0.000959116 13 1 -0.000784482 -0.000090126 0.000868187 14 1 -0.000090618 -0.000068587 -0.000980552 15 6 -0.014502370 0.000619446 -0.012091811 16 1 -0.000213778 -0.000075026 0.000024591 17 6 -0.014496107 -0.000620046 -0.012085325 18 1 -0.000213537 0.000074922 0.000024877 19 8 -0.003422396 0.000086635 0.000590040 20 8 -0.003422997 -0.000086445 0.000589232 21 6 -0.002432785 0.000000300 0.001076785 22 1 -0.000123381 -0.000000045 0.000071918 23 1 -0.000230145 0.000000098 0.000156636 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704158 RMS 0.004615706 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566901 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06109 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042714 0.727573 -0.673261 2 6 0 1.256618 1.397341 0.194960 3 6 0 1.256485 -1.397336 0.195013 4 6 0 2.042641 -0.727682 -0.673243 5 1 0 2.583444 1.228667 -1.471079 6 1 0 1.059404 2.463834 0.096181 7 1 0 1.059129 -2.463806 0.096271 8 1 0 2.583296 -1.228854 -1.471061 9 6 0 0.731539 -0.770955 1.454350 10 1 0 1.386598 -1.130256 2.279535 11 1 0 -0.280144 -1.159712 1.687107 12 6 0 0.731511 0.771065 1.454282 13 1 0 1.386420 1.130463 2.279541 14 1 0 -0.280222 1.159813 1.686847 15 6 0 -0.736878 -0.674370 -1.080235 16 1 0 -0.288516 -1.448463 -1.665328 17 6 0 -0.736962 0.674497 -1.080201 18 1 0 -0.288646 1.448686 -1.665198 19 8 0 -1.691169 1.167439 -0.173007 20 8 0 -1.691022 -1.167486 -0.173071 21 6 0 -2.357689 -0.000082 0.386754 22 1 0 -2.208245 -0.000102 1.473301 23 1 0 -3.400333 -0.000138 0.042024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349201 0.000000 3 C 2.426375 2.794676 0.000000 4 C 1.455255 2.426382 1.349202 0.000000 5 H 1.086276 2.136493 3.381209 2.180897 0.000000 6 H 2.138584 1.089063 3.867459 3.427031 2.510904 7 H 3.427028 3.867453 1.089063 2.138591 4.291209 8 H 2.180899 3.381213 2.136496 1.086275 2.457521 9 C 2.914018 2.561890 1.501283 2.499503 3.998271 10 H 3.549792 3.278885 2.105586 3.051451 4.589560 11 H 3.811673 3.335664 2.155003 3.339646 4.886576 12 C 2.499517 1.501283 2.561897 2.914047 3.492390 13 H 3.051571 2.105600 3.279010 3.549967 3.938230 14 H 3.339607 2.154999 3.335572 3.811608 4.263544 15 C 3.139619 3.145176 2.474356 2.809664 3.846927 16 H 3.339755 3.734529 2.418783 2.634018 3.931019 17 C 2.809808 2.474449 3.145233 3.139732 3.388950 18 H 2.634233 2.418815 3.734656 3.339978 2.887038 19 O 3.792838 2.979547 3.924560 4.216996 4.467779 20 O 4.216898 3.924585 2.979281 3.792604 5.069263 21 C 4.584393 3.879792 3.879605 4.584310 5.419977 22 H 4.817458 3.948707 3.948499 4.817371 5.756695 23 H 5.537867 4.864518 4.864312 5.537770 6.293253 6 7 8 9 10 6 H 0.000000 7 H 4.927639 0.000000 8 H 4.291205 2.510920 0.000000 9 C 3.523631 2.194866 3.492378 0.000000 10 H 4.218005 2.579192 3.938119 1.113162 0.000000 11 H 4.177979 2.454602 4.263578 1.108516 1.769142 12 C 2.194861 3.523623 3.998302 1.542020 2.173753 13 H 2.579124 4.218122 4.589761 2.173753 2.260718 14 H 2.454645 4.177846 4.886496 2.192163 2.893783 15 C 3.802487 2.794976 3.388769 2.930818 4.000629 16 H 4.497317 2.439324 2.886741 3.351405 4.297581 17 C 2.795090 3.802496 3.847029 3.266462 4.365141 18 H 2.439308 4.497428 3.931280 3.962217 5.001830 19 O 3.052663 4.563177 5.069340 3.503594 4.557083 20 O 4.563313 3.052265 4.467476 2.945257 3.935531 21 C 4.222775 4.222435 5.419842 3.358174 4.345065 22 H 4.317982 4.317613 5.756559 3.039227 3.853590 23 H 5.095424 5.095038 6.293091 4.434094 5.403548 11 12 13 14 15 11 H 0.000000 12 C 2.192157 0.000000 13 H 2.893667 1.113160 0.000000 14 H 2.319524 1.108519 1.769136 0.000000 15 C 2.846462 3.266378 4.365079 3.351045 0.000000 16 H 3.364858 3.962162 5.001826 4.247381 1.068916 17 C 3.351268 2.930758 4.000565 2.846172 1.348867 18 H 4.247559 3.351276 4.297451 3.364480 2.247323 19 O 3.296460 2.945261 3.935469 2.334499 2.264066 20 O 2.334717 3.503559 4.557031 3.296357 1.405881 21 C 2.711430 3.358190 4.345012 2.711359 2.287738 22 H 2.260085 3.039281 3.853547 2.260150 3.023261 23 H 3.713017 4.434114 5.403494 3.712953 2.967836 16 17 18 19 20 16 H 0.000000 17 C 2.247317 0.000000 18 H 2.897148 1.068914 0.000000 19 O 3.322258 1.405881 2.067076 0.000000 20 O 2.067075 2.264070 3.322267 2.334925 0.000000 21 C 3.254277 2.287742 3.254285 1.456257 1.456256 22 H 3.953998 3.023265 3.953989 2.083472 2.083470 23 H 3.833550 2.967839 3.833575 2.081038 2.081036 21 22 23 21 C 0.000000 22 H 1.096777 0.000000 23 H 1.098156 1.862694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425925 1.0522997 0.9865264 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2173736995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318257610992E-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=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-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 0.001018551 0.000703926 0.000188156 2 6 0.014493655 0.003716505 0.008298556 3 6 0.014496594 -0.003717650 0.008300502 4 6 0.001018426 -0.000702912 0.000188378 5 1 -0.000278989 -0.000108228 -0.000336627 6 1 0.001817524 0.000443709 0.001090593 7 1 0.001817830 -0.000443880 0.001090699 8 1 -0.000279084 0.000108369 -0.000336680 9 6 0.002381877 -0.000145067 0.001105191 10 1 -0.000756584 0.000058715 0.000818201 11 1 -0.000060897 0.000077769 -0.000944586 12 6 0.002383424 0.000145206 0.001104326 13 1 -0.000756125 -0.000058717 0.000817703 14 1 -0.000060442 -0.000077619 -0.000944310 15 6 -0.013361754 0.000422102 -0.010984098 16 1 -0.000351611 -0.000048469 -0.000122566 17 6 -0.013356978 -0.000422683 -0.010979076 18 1 -0.000351417 0.000048377 -0.000122351 19 8 -0.003537293 -0.000026467 0.000270184 20 8 -0.003538095 0.000026764 0.000269049 21 6 -0.002397916 0.000000212 0.000995199 22 1 -0.000106973 -0.000000052 0.000064319 23 1 -0.000233726 0.000000090 0.000169236 ------------------------------------------------------------------- Cartesian Forces: Max 0.014496594 RMS 0.004251952 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305702 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31878 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043829 0.728251 -0.673104 2 6 0 1.271859 1.401049 0.203664 3 6 0 1.271729 -1.401045 0.203719 4 6 0 2.043756 -0.728359 -0.673086 5 1 0 2.580310 1.227473 -1.475139 6 1 0 1.082882 2.469485 0.110220 7 1 0 1.082612 -2.469459 0.110312 8 1 0 2.580162 -1.227658 -1.475122 9 6 0 0.734188 -0.771075 1.455592 10 1 0 1.377333 -1.129823 2.290200 11 1 0 -0.281146 -1.158780 1.675236 12 6 0 0.734163 0.771185 1.455523 13 1 0 1.377162 1.130029 2.290200 14 1 0 -0.281218 1.158882 1.674978 15 6 0 -0.750900 -0.673902 -1.091659 16 1 0 -0.293549 -1.449195 -1.667716 17 6 0 -0.750980 0.674028 -1.091620 18 1 0 -0.293677 1.449417 -1.667584 19 8 0 -1.694119 1.167389 -0.172908 20 8 0 -1.693973 -1.167436 -0.172973 21 6 0 -2.360285 -0.000082 0.387795 22 1 0 -2.209507 -0.000103 1.474088 23 1 0 -3.403397 -0.000137 0.044305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348079 0.000000 3 C 2.428757 2.802093 0.000000 4 C 1.456610 2.428764 1.348080 0.000000 5 H 1.086413 2.135545 3.382315 2.180930 0.000000 6 H 2.137501 1.089036 3.876261 3.429730 2.509631 7 H 3.429728 3.876255 1.089036 2.137508 4.292325 8 H 2.180932 3.382318 2.135548 1.086412 2.455131 9 C 2.914530 2.564085 1.500999 2.499613 3.998942 10 H 3.560594 3.281778 2.106684 3.063716 4.602366 11 H 3.805404 3.336176 2.153015 3.332423 4.879241 12 C 2.499625 1.500999 2.564093 2.914557 3.493600 13 H 3.063828 2.106697 3.281898 3.560761 3.954091 14 H 3.332384 2.153011 3.336087 3.805337 4.256323 15 C 3.154637 3.174088 2.509536 2.826353 3.854770 16 H 3.345723 3.751860 2.440221 2.640433 3.932010 17 C 2.826492 2.509621 3.174143 3.154744 3.398659 18 H 2.640645 2.440247 3.751986 3.345942 2.888961 19 O 3.796748 2.998904 3.941440 4.220870 4.468798 20 O 4.220773 3.941462 2.998643 3.796514 5.069588 21 C 4.588268 3.897376 3.897193 4.588185 5.420969 22 H 4.819938 3.961958 3.961752 4.819850 5.757363 23 H 5.542337 4.883312 4.883110 5.542241 6.294481 6 7 8 9 10 6 H 0.000000 7 H 4.938943 0.000000 8 H 4.292321 2.509646 0.000000 9 C 3.526023 2.194467 3.493590 0.000000 10 H 4.218297 2.575539 3.953987 1.113062 0.000000 11 H 4.180209 2.454934 4.256357 1.108811 1.769060 12 C 2.194463 3.526015 3.998971 1.542259 2.173518 13 H 2.575471 4.218411 4.602559 2.173518 2.259852 14 H 2.454978 4.180081 4.879160 2.191783 2.892656 15 C 3.832512 2.833818 3.398480 2.950156 4.021718 16 H 4.517928 2.469035 2.888664 3.357252 4.308009 17 C 2.833925 3.832520 3.854865 3.283647 4.384096 18 H 2.469015 4.518038 3.932266 3.967533 5.010868 19 O 3.080154 4.584442 5.069663 3.508038 4.558278 20 O 4.584573 3.079762 4.468495 2.950473 3.937202 21 C 4.246317 4.245982 5.420832 3.363092 4.343415 22 H 4.335761 4.335395 5.757226 3.043038 3.848081 23 H 5.121531 5.121151 6.294318 4.439109 5.401446 11 12 13 14 15 11 H 0.000000 12 C 2.191777 0.000000 13 H 2.892544 1.113060 0.000000 14 H 2.317662 1.108814 1.769054 0.000000 15 C 2.848066 3.283569 4.384038 3.351713 0.000000 16 H 3.355565 3.967480 5.010865 4.239790 1.068687 17 C 3.351927 2.950089 4.021645 2.847775 1.347930 18 H 4.239963 3.357119 4.307872 3.355188 2.247049 19 O 3.289861 2.950478 3.937139 2.326165 2.263651 20 O 2.326377 3.508004 4.558227 3.289766 1.406039 21 C 2.706087 3.363109 4.343363 2.706023 2.287562 22 H 2.258665 3.043094 3.848042 2.258739 3.027308 23 H 3.708212 4.439130 5.401394 3.708156 2.963126 16 17 18 19 20 16 H 0.000000 17 C 2.247044 0.000000 18 H 2.898613 1.068685 0.000000 19 O 3.323035 1.406040 2.067567 0.000000 20 O 2.067567 2.263656 3.323042 2.334825 0.000000 21 C 3.255220 2.287566 3.255227 1.456418 1.456417 22 H 3.954958 3.027310 3.954948 2.083568 2.083567 23 H 3.834311 2.963130 3.834336 2.081329 2.081328 21 22 23 21 C 0.000000 22 H 1.096707 0.000000 23 H 1.098211 1.862700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355994 1.0458092 0.9816425 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7517585959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344986785065E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001015442 0.000517813 0.000107711 2 6 0.013307215 0.003063134 0.007597869 3 6 0.013309645 -0.003064029 0.007599508 4 6 0.001015347 -0.000516901 0.000107979 5 1 -0.000214038 -0.000083173 -0.000270787 6 1 0.001788336 0.000391105 0.001066665 7 1 0.001788649 -0.000391272 0.001066778 8 1 -0.000214113 0.000083287 -0.000270814 9 6 0.002452921 -0.000119907 0.001200742 10 1 -0.000710857 0.000033398 0.000754301 11 1 -0.000028021 0.000081665 -0.000890933 12 6 0.002454386 0.000119960 0.001199969 13 1 -0.000710430 -0.000033410 0.000753861 14 1 -0.000027610 -0.000081542 -0.000890680 15 6 -0.012226171 0.000289771 -0.009867754 16 1 -0.000444861 -0.000030397 -0.000225339 17 6 -0.012222597 -0.000290322 -0.009863970 18 1 -0.000444711 0.000030312 -0.000225186 19 8 -0.003614703 -0.000109838 -0.000043989 20 8 -0.003615688 0.000110166 -0.000045354 21 6 -0.002336988 0.000000154 0.000903766 22 1 -0.000086818 -0.000000053 0.000055472 23 1 -0.000234337 0.000000081 0.000180187 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309645 RMS 0.003893114 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253117 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57647 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045041 0.728788 -0.673023 2 6 0 1.287054 1.404344 0.212321 3 6 0 1.286927 -1.404341 0.212378 4 6 0 2.044968 -0.728895 -0.673004 5 1 0 2.577723 1.226488 -1.478693 6 1 0 1.107739 2.474950 0.125014 7 1 0 1.107473 -2.474926 0.125107 8 1 0 2.577573 -1.226672 -1.478677 9 6 0 0.737134 -0.771172 1.457032 10 1 0 1.367998 -1.129667 2.300878 11 1 0 -0.281798 -1.157754 1.663161 12 6 0 0.737111 0.771283 1.456963 13 1 0 1.367832 1.129873 2.300872 14 1 0 -0.281865 1.157858 1.662907 15 6 0 -0.764822 -0.673545 -1.102786 16 1 0 -0.300132 -1.449691 -1.671438 17 6 0 -0.764898 0.673671 -1.102743 18 1 0 -0.300258 1.449912 -1.671304 19 8 0 -1.697387 1.167274 -0.173073 20 8 0 -1.697242 -1.167320 -0.173140 21 6 0 -2.363029 -0.000081 0.388818 22 1 0 -2.210578 -0.000104 1.474814 23 1 0 -3.406725 -0.000136 0.046932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347128 0.000000 3 C 2.430825 2.808685 0.000000 4 C 1.457683 2.430831 1.347129 0.000000 5 H 1.086536 2.134711 3.383362 2.180937 0.000000 6 H 2.136464 1.089024 3.884410 3.432179 2.508263 7 H 3.432176 3.884404 1.089024 2.136470 4.293516 8 H 2.180938 3.383365 2.134714 1.086535 2.453160 9 C 2.915070 2.566045 1.500779 2.499854 3.999612 10 H 3.571600 3.284788 2.108044 3.076180 4.615199 11 H 3.798813 3.336252 2.150924 3.324971 4.871624 12 C 2.499865 1.500779 2.566052 2.915095 3.494730 13 H 3.076286 2.108057 3.284904 3.571760 3.969671 14 H 3.324930 2.150921 3.336166 3.798746 4.248718 15 C 3.169632 3.202706 2.544286 2.843008 3.863165 16 H 3.352975 3.770043 2.463651 2.648756 3.934607 17 C 2.843142 2.544363 3.202758 3.169734 3.408821 18 H 2.648964 2.463672 3.770169 3.353190 2.893059 19 O 3.801051 3.018546 3.958270 4.224998 4.470427 20 O 4.224902 3.958290 3.018289 3.800818 5.070515 21 C 4.592367 3.914928 3.914748 4.592283 5.422462 22 H 4.822321 3.974894 3.974690 4.822232 5.758086 23 H 5.547199 4.902191 4.901992 5.547103 6.296488 6 7 8 9 10 6 H 0.000000 7 H 4.949876 0.000000 8 H 4.293511 2.508277 0.000000 9 C 3.528304 2.194072 3.494722 0.000000 10 H 4.218457 2.571299 3.969574 1.112917 0.000000 11 H 4.182493 2.455734 4.248753 1.109125 1.768983 12 C 2.194068 3.528297 3.999638 1.542455 2.173435 13 H 2.571233 4.218569 4.615384 2.173435 2.259540 14 H 2.455778 4.182369 4.871542 2.191324 2.891682 15 C 3.863548 2.873706 3.408644 2.969524 4.042511 16 H 4.540060 2.502006 2.892764 3.365061 4.320228 17 C 2.873806 3.863554 3.863256 3.300927 4.402943 18 H 2.501983 4.540171 3.934859 3.974404 5.021508 19 O 3.109278 4.606710 5.070588 3.513077 4.559930 20 O 4.606837 3.108893 4.470123 2.956448 3.939274 21 C 4.271019 4.270689 5.422325 3.368483 4.341947 22 H 4.354202 4.353839 5.757948 3.046944 3.842460 23 H 5.149032 5.148659 6.296324 4.444598 5.399453 11 12 13 14 15 11 H 0.000000 12 C 2.191318 0.000000 13 H 2.891573 1.112915 0.000000 14 H 2.315612 1.109128 1.768977 0.000000 15 C 2.849251 3.300855 4.402888 3.352066 0.000000 16 H 3.347405 3.974354 5.021504 4.232907 1.068506 17 C 3.352272 2.969453 4.042432 2.848961 1.347216 18 H 4.233075 3.364926 4.320085 3.347029 2.246798 19 O 3.283505 2.956452 3.939210 2.318322 2.263329 20 O 2.318529 3.513046 4.559881 3.283415 1.406223 21 C 2.701051 3.368501 4.341897 2.700995 2.287509 22 H 2.257392 3.047002 3.842426 2.257474 3.031130 23 H 3.703707 4.444620 5.399404 3.703657 2.958882 16 17 18 19 20 16 H 0.000000 17 C 2.246795 0.000000 18 H 2.899603 1.068505 0.000000 19 O 3.323541 1.406224 2.067982 0.000000 20 O 2.067982 2.263333 3.323547 2.334594 0.000000 21 C 3.256005 2.287513 3.256011 1.456543 1.456542 22 H 3.956009 3.031132 3.955999 2.083667 2.083665 23 H 3.834700 2.958888 3.834724 2.081606 2.081606 21 22 23 21 C 0.000000 22 H 1.096645 0.000000 23 H 1.098266 1.862691 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288379 1.0391537 0.9766734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2801844161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.369543555527E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003765 0.000382422 0.000052411 2 6 0.012166418 0.002479301 0.006920288 3 6 0.012168425 -0.002479991 0.006921660 4 6 0.001003704 -0.000381598 0.000052723 5 1 -0.000161259 -0.000062309 -0.000217045 6 1 0.001722099 0.000332664 0.001022699 7 1 0.001722405 -0.000332817 0.001022812 8 1 -0.000161313 0.000062400 -0.000217049 9 6 0.002483258 -0.000095072 0.001255278 10 1 -0.000653098 0.000014885 0.000683947 11 1 0.000005275 0.000081328 -0.000825523 12 6 0.002484642 0.000095066 0.001254615 13 1 -0.000652705 -0.000014905 0.000683565 14 1 0.000005641 -0.000081226 -0.000825292 15 6 -0.011123964 0.000200533 -0.008785768 16 1 -0.000501406 -0.000018588 -0.000290930 17 6 -0.011121343 -0.000201044 -0.008782995 18 1 -0.000501299 0.000018510 -0.000290831 19 8 -0.003666530 -0.000162338 -0.000338346 20 8 -0.003667671 0.000162642 -0.000339850 21 6 -0.002257767 0.000000118 0.000808225 22 1 -0.000064726 -0.000000052 0.000045954 23 1 -0.000232550 0.000000072 0.000189450 ------------------------------------------------------------------- Cartesian Forces: Max 0.012168425 RMS 0.003549054 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352974 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83417 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046356 0.729214 -0.672998 2 6 0 1.302220 1.407235 0.220934 3 6 0 1.302096 -1.407232 0.220993 4 6 0 2.046283 -0.729320 -0.672979 5 1 0 2.575613 1.225693 -1.481818 6 1 0 1.133675 2.480120 0.140394 7 1 0 1.133413 -2.480098 0.140489 8 1 0 2.575463 -1.225876 -1.481802 9 6 0 0.740380 -0.771247 1.458656 10 1 0 1.358748 -1.129737 2.311473 11 1 0 -0.282031 -1.156672 1.651023 12 6 0 0.740358 0.771357 1.458586 13 1 0 1.358587 1.129943 2.311461 14 1 0 -0.282091 1.156778 1.650772 15 6 0 -0.778643 -0.673269 -1.113588 16 1 0 -0.308020 -1.450015 -1.676247 17 6 0 -0.778716 0.673394 -1.113542 18 1 0 -0.308145 1.450234 -1.676112 19 8 0 -1.701004 1.167110 -0.173529 20 8 0 -1.700861 -1.167156 -0.173597 21 6 0 -2.365919 -0.000081 0.389813 22 1 0 -2.211401 -0.000104 1.475462 23 1 0 -3.410327 -0.000135 0.049936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346315 0.000000 3 C 2.432601 2.814467 0.000000 4 C 1.458534 2.432606 1.346315 0.000000 5 H 1.086644 2.133975 3.384333 2.180937 0.000000 6 H 2.135477 1.089025 3.891834 3.434375 2.506859 7 H 3.434372 3.891828 1.089025 2.135483 4.294731 8 H 2.180939 3.384335 2.133978 1.086643 2.451569 9 C 2.915631 2.567762 1.500604 2.500201 4.000280 10 H 3.582676 3.287822 2.109578 3.088687 4.627944 11 H 3.791969 3.335959 2.148773 3.317327 4.863793 12 C 2.500212 1.500604 2.567769 2.915654 3.495792 13 H 3.088787 2.109590 3.287933 3.582829 3.984882 14 H 3.317286 2.148769 3.335876 3.791900 4.240795 15 C 3.184604 3.231012 2.578620 2.859630 3.872039 16 H 3.361344 3.788937 2.488739 2.658700 3.938598 17 C 2.859760 2.578690 3.231063 3.184701 3.419384 18 H 2.658906 2.488756 3.789062 3.361556 2.899004 19 O 3.805776 3.038523 3.975110 4.229427 4.472640 20 O 4.229333 3.975128 3.038270 3.805544 5.072021 21 C 4.596696 3.932468 3.932290 4.596612 5.424414 22 H 4.824550 3.987478 3.987275 4.824461 5.758784 23 H 5.552474 4.921182 4.920987 5.552378 6.299238 6 7 8 9 10 6 H 0.000000 7 H 4.960218 0.000000 8 H 4.294726 2.506872 0.000000 9 C 3.530422 2.193676 3.495784 0.000000 10 H 4.218448 2.566598 3.984792 1.112740 0.000000 11 H 4.184791 2.456960 4.240831 1.109451 1.768919 12 C 2.193672 3.530416 4.000303 1.542604 2.173472 13 H 2.566533 4.218556 4.628121 2.173471 2.259679 14 H 2.457004 4.184672 4.863710 2.190807 2.890852 15 C 3.895291 2.914327 3.419208 2.988891 4.062984 16 H 4.563400 2.537584 2.898710 3.374535 4.333890 17 C 2.914421 3.895298 3.872126 3.318259 4.421624 18 H 2.537558 4.563512 3.938846 3.982606 5.033449 19 O 3.139737 4.629758 5.072093 3.518752 4.562107 20 O 4.629882 3.139359 4.472336 2.963216 3.941850 21 C 4.296599 4.296274 5.424275 3.374347 4.340742 22 H 4.373037 4.372677 5.758645 3.050894 3.836789 23 H 5.177624 5.177257 6.299074 4.450559 5.397650 11 12 13 14 15 11 H 0.000000 12 C 2.190801 0.000000 13 H 2.890746 1.112738 0.000000 14 H 2.313450 1.109454 1.768914 0.000000 15 C 2.850153 3.318190 4.421570 3.352211 0.000000 16 H 3.340277 3.982558 5.033445 4.226712 1.068366 17 C 3.352411 2.988816 4.062898 2.849864 1.346663 18 H 4.226875 3.374398 4.333742 3.339903 2.246568 19 O 3.277566 2.963220 3.941784 2.311168 2.263063 20 O 2.311369 3.518722 4.562061 3.277484 1.406411 21 C 2.696469 3.374367 4.340695 2.696420 2.287540 22 H 2.256311 3.050954 3.836759 2.256401 3.034654 23 H 3.699635 4.450582 5.397603 3.699592 2.955107 16 17 18 19 20 16 H 0.000000 17 C 2.246566 0.000000 18 H 2.900248 1.068365 0.000000 19 O 3.323839 1.406412 2.068326 0.000000 20 O 2.068326 2.263067 3.323844 2.334266 0.000000 21 C 3.256664 2.287544 3.256669 1.456640 1.456639 22 H 3.957066 3.034654 3.957055 2.083763 2.083761 23 H 3.834862 2.955113 3.834885 2.081869 2.081870 21 22 23 21 C 0.000000 22 H 1.096591 0.000000 23 H 1.098319 1.862673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223329 1.0323420 0.9716122 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8039026479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391990763202E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.000990362 0.000284308 0.000021035 2 6 0.011083098 0.001972841 0.006274201 3 6 0.011084759 -0.001973364 0.006275352 4 6 0.000990343 -0.000283564 0.000021380 5 1 -0.000119698 -0.000045587 -0.000174064 6 1 0.001629028 0.000273113 0.000963826 7 1 0.001629317 -0.000273249 0.000963932 8 1 -0.000119732 0.000045660 -0.000174049 9 6 0.002484867 -0.000073145 0.001277195 10 1 -0.000587867 0.000002519 0.000612028 11 1 0.000037222 0.000077917 -0.000753140 12 6 0.002486165 0.000073102 0.001276648 13 1 -0.000587505 -0.000002546 0.000611701 14 1 0.000037545 -0.000077833 -0.000752929 15 6 -0.010071817 0.000139797 -0.007763658 16 1 -0.000529216 -0.000011061 -0.000327294 17 6 -0.010069939 -0.000140264 -0.007761683 18 1 -0.000529148 0.000010992 -0.000327241 19 8 -0.003699420 -0.000187198 -0.000603992 20 8 -0.003700683 0.000187449 -0.000605558 21 6 -0.002166614 0.000000096 0.000713079 22 1 -0.000042240 -0.000000047 0.000036231 23 1 -0.000228829 0.000000064 0.000197002 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084759 RMS 0.003225002 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 = 0.002550936 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09187 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047789 0.729553 -0.673006 2 6 0 1.317372 1.409738 0.229501 3 6 0 1.317249 -1.409737 0.229561 4 6 0 2.047715 -0.729658 -0.672987 5 1 0 2.573913 1.225065 -1.484584 6 1 0 1.160412 2.484909 0.156198 7 1 0 1.160155 -2.484890 0.156294 8 1 0 2.573762 -1.225247 -1.484568 9 6 0 0.743936 -0.771299 1.460454 10 1 0 1.349730 -1.129980 2.321911 11 1 0 -0.281781 -1.155566 1.638946 12 6 0 0.743916 0.771409 1.460383 13 1 0 1.349575 1.130186 2.321893 14 1 0 -0.281836 1.155673 1.638698 15 6 0 -0.792360 -0.673053 -1.124046 16 1 0 -0.316998 -1.450214 -1.681923 17 6 0 -0.792431 0.673178 -1.123997 18 1 0 -0.317122 1.450433 -1.681788 19 8 0 -1.705005 1.166915 -0.174299 20 8 0 -1.704863 -1.166961 -0.174368 21 6 0 -2.368959 -0.000081 0.390772 22 1 0 -2.211927 -0.000105 1.476016 23 1 0 -3.414214 -0.000134 0.053349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345615 0.000000 3 C 2.434107 2.819475 0.000000 4 C 1.459211 2.434112 1.345615 0.000000 5 H 1.086737 2.133328 3.385215 2.180944 0.000000 6 H 2.134547 1.089037 3.898493 3.436320 2.505465 7 H 3.436318 3.898488 1.089037 2.134551 4.295924 8 H 2.180945 3.385217 2.133330 1.086737 2.450312 9 C 2.916203 2.569241 1.500462 2.500628 4.000942 10 H 3.593700 3.290805 2.111219 3.101105 4.640503 11 H 3.784930 3.335358 2.146594 3.309529 4.855804 12 C 2.500637 1.500462 2.569247 2.916224 3.496788 13 H 3.101198 2.111230 3.290913 3.593845 3.999660 14 H 3.309487 2.146591 3.335276 3.784861 4.232613 15 C 3.199561 3.258999 2.612547 2.876228 3.881319 16 H 3.370685 3.808416 2.515188 2.670023 3.943783 17 C 2.876355 2.612613 3.259049 3.199654 3.430287 18 H 2.670226 2.515203 3.808542 3.370894 2.906503 19 O 3.810966 3.058885 3.992024 4.234217 4.475418 20 O 4.234124 3.992041 3.058637 3.810735 5.074089 21 C 4.601266 3.950017 3.949841 4.601182 5.426779 22 H 4.826580 3.999676 3.999474 4.826491 5.759380 23 H 5.558193 4.940310 4.940118 5.558096 6.302698 6 7 8 9 10 6 H 0.000000 7 H 4.969799 0.000000 8 H 4.295919 2.505476 0.000000 9 C 3.532340 2.193277 3.496781 0.000000 10 H 4.218244 2.561565 3.999576 1.112541 0.000000 11 H 4.187066 2.458564 4.232649 1.109782 1.768876 12 C 2.193274 3.532335 4.000963 1.542708 2.173597 13 H 2.561502 4.218350 4.640672 2.173596 2.260166 14 H 2.458609 4.186951 4.855719 2.190251 2.890155 15 C 3.927476 2.955392 3.430112 3.008238 4.083129 16 H 4.587660 2.575185 2.906209 3.385416 4.348703 17 C 2.955481 3.927484 3.881402 3.335614 4.440103 18 H 2.575158 4.587773 3.944029 3.991944 5.046437 19 O 3.171270 4.653399 5.074159 3.525110 4.564887 20 O 4.653518 3.170900 4.475114 2.970826 3.945036 21 C 4.322807 4.322488 5.426640 3.380697 4.339887 22 H 4.392026 4.391670 5.759240 3.054850 3.831130 23 H 5.207035 5.206675 6.302534 4.457000 5.396118 11 12 13 14 15 11 H 0.000000 12 C 2.190245 0.000000 13 H 2.890052 1.112539 0.000000 14 H 2.311239 1.109784 1.768871 0.000000 15 C 2.850900 3.335549 4.440051 3.352257 0.000000 16 H 3.334101 3.991896 5.046432 4.221186 1.068258 17 C 3.352450 3.008161 4.083038 2.850613 1.346231 18 H 4.221345 3.385278 4.348551 3.333730 2.246357 19 O 3.272208 2.970829 3.944969 2.304885 2.262835 20 O 2.305081 3.525083 4.564843 3.272132 1.406589 21 C 2.692470 3.380718 4.339841 2.692428 2.287625 22 H 2.255460 3.054912 3.831104 2.255558 3.037820 23 H 3.696117 4.457024 5.396072 3.696081 2.951812 16 17 18 19 20 16 H 0.000000 17 C 2.246355 0.000000 18 H 2.900647 1.068258 0.000000 19 O 3.323983 1.406590 2.068605 0.000000 20 O 2.068604 2.262838 3.323987 2.333876 0.000000 21 C 3.257222 2.287628 3.257227 1.456715 1.456714 22 H 3.958049 3.037819 3.958039 2.083853 2.083851 23 H 3.834925 2.951819 3.834947 2.082119 2.082119 21 22 23 21 C 0.000000 22 H 1.096546 0.000000 23 H 1.098368 1.862653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160985 1.0253787 0.9664479 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3234865914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412420743040E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979176 0.000213424 0.000011692 2 6 0.010061476 0.001543957 0.005662544 3 6 0.010062855 -0.001544352 0.005663505 4 6 0.000979202 -0.000212755 0.000012060 5 1 -0.000087539 -0.000032640 -0.000139917 6 1 0.001517936 0.000216038 0.000894631 7 1 0.001518204 -0.000216155 0.000894728 8 1 -0.000087554 0.000032698 -0.000139888 9 6 0.002466977 -0.000055339 0.001273843 10 1 -0.000518862 -0.000004998 0.000541808 11 1 0.000066534 0.000072622 -0.000677603 12 6 0.002468182 0.000055278 0.001273406 13 1 -0.000518531 0.000004969 0.000541532 14 1 0.000066818 -0.000072551 -0.000677410 15 6 -0.009079512 0.000098056 -0.006815478 16 1 -0.000535378 -0.000006310 -0.000341754 17 6 -0.009078198 -0.000098477 -0.006814115 18 1 -0.000535342 0.000006249 -0.000341737 19 8 -0.003716176 -0.000189988 -0.000835715 20 8 -0.003717518 0.000190174 -0.000837279 21 6 -0.002068617 0.000000083 0.000621679 22 1 -0.000020591 -0.000000043 0.000026655 23 1 -0.000223541 0.000000059 0.000202814 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062855 RMS 0.002923374 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 = 0.002804793 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34957 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049360 0.729824 -0.673021 2 6 0 1.332512 1.411878 0.238015 3 6 0 1.332391 -1.411877 0.238076 4 6 0 2.049286 -0.729927 -0.673001 5 1 0 2.572565 1.224580 -1.487051 6 1 0 1.187698 2.489259 0.172265 7 1 0 1.187445 -2.489242 0.172364 8 1 0 2.572414 -1.224760 -1.487033 9 6 0 0.747821 -0.771331 1.462416 10 1 0 1.341082 -1.130352 2.332138 11 1 0 -0.280994 -1.154459 1.627044 12 6 0 0.747802 0.771441 1.462345 13 1 0 1.340932 1.130557 2.332116 14 1 0 -0.281044 1.154567 1.626800 15 6 0 -0.805970 -0.672883 -1.134145 16 1 0 -0.326882 -1.450325 -1.688278 17 6 0 -0.806039 0.673006 -1.134095 18 1 0 -0.327006 1.450542 -1.688143 19 8 0 -1.709428 1.166706 -0.175402 20 8 0 -1.709287 -1.166752 -0.175473 21 6 0 -2.372154 -0.000081 0.391691 22 1 0 -2.212114 -0.000106 1.476459 23 1 0 -3.418398 -0.000132 0.057203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345011 0.000000 3 C 2.435369 2.823755 0.000000 4 C 1.459751 2.435373 1.345011 0.000000 5 H 1.086817 2.132759 3.386000 2.180962 0.000000 6 H 2.133679 1.089057 3.904373 3.438018 2.504117 7 H 3.438017 3.904369 1.089056 2.133683 4.297055 8 H 2.180963 3.386001 2.132761 1.086817 2.449340 9 C 2.916772 2.570491 1.500343 2.501106 4.001587 10 H 3.604566 3.293685 2.112919 3.113319 4.652790 11 H 3.777747 3.334500 2.144413 3.301612 4.847702 12 C 2.501114 1.500343 2.570497 2.916791 3.497717 13 H 3.113407 2.112929 3.293789 3.604704 4.013949 14 H 3.301570 2.144410 3.334421 3.777677 4.224221 15 C 3.214518 3.286663 2.646071 2.892818 3.890938 16 H 3.380875 3.828367 2.542736 2.682524 3.949987 17 C 2.892943 2.646132 3.286712 3.214609 3.441478 18 H 2.682726 2.542750 3.828493 3.381083 2.915306 19 O 3.816671 3.079679 4.009080 4.239429 4.478754 20 O 4.239337 4.009095 3.079435 3.816442 5.076708 21 C 4.606100 3.967593 3.967420 4.606016 5.429522 22 H 4.828376 4.011460 4.011260 4.828286 5.759808 23 H 5.564390 4.959598 4.959409 5.564294 6.306843 6 7 8 9 10 6 H 0.000000 7 H 4.978502 0.000000 8 H 4.297051 2.504127 0.000000 9 C 3.534039 2.192880 3.497712 0.000000 10 H 4.217839 2.556328 4.013871 1.112327 0.000000 11 H 4.189287 2.460499 4.224258 1.110113 1.768861 12 C 2.192877 3.534034 4.001606 1.542772 2.173785 13 H 2.556268 4.217942 4.652952 2.173784 2.260909 14 H 2.460543 4.189176 4.847615 2.189673 2.889576 15 C 3.959869 2.996637 3.441304 3.027555 4.102954 16 H 4.612580 2.614293 2.915012 3.397483 4.364428 17 C 2.996721 3.959878 3.891018 3.352978 4.458363 18 H 2.614264 4.612694 3.950230 4.002248 5.060256 19 O 3.203647 4.677475 5.076776 3.532210 4.568352 20 O 4.677591 3.203285 4.478451 2.979332 3.948948 21 C 4.349426 4.349113 5.429383 3.387554 4.339467 22 H 4.410961 4.410609 5.759667 3.058791 3.825552 23 H 5.237025 5.236671 6.306679 4.463939 5.394940 11 12 13 14 15 11 H 0.000000 12 C 2.189667 0.000000 13 H 2.889476 1.112326 0.000000 14 H 2.309027 1.110115 1.768856 0.000000 15 C 2.851610 3.352915 4.458312 3.352303 0.000000 16 H 3.328814 4.002201 5.060249 4.216314 1.068178 17 C 3.352490 3.027476 4.102859 2.851326 1.345889 18 H 4.216469 3.397346 4.364273 3.328446 2.246163 19 O 3.267574 2.979334 3.948879 2.299643 2.262634 20 O 2.299835 3.532185 4.568311 3.267505 1.406749 21 C 2.689170 3.387577 4.339424 2.689136 2.287744 22 H 2.254868 3.058854 3.825531 2.254973 3.040579 23 H 3.693260 4.463964 5.394896 3.693231 2.949014 16 17 18 19 20 16 H 0.000000 17 C 2.246162 0.000000 18 H 2.900866 1.068177 0.000000 19 O 3.324015 1.406750 2.068825 0.000000 20 O 2.068825 2.262637 3.324018 2.333458 0.000000 21 C 3.257701 2.287747 3.257705 1.456774 1.456773 22 H 3.958888 3.040579 3.958878 2.083935 2.083933 23 H 3.835001 2.949022 3.835022 2.082353 2.082354 21 22 23 21 C 0.000000 22 H 1.096510 0.000000 23 H 1.098411 1.862635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101420 1.0182651 0.9611669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8390310882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.430944153188E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972353 0.000162284 0.000021603 2 6 0.009101841 0.001188376 0.005085824 3 6 0.009102992 -0.001188671 0.005086626 4 6 0.000972426 -0.000161686 0.000021981 5 1 -0.000062630 -0.000022934 -0.000112607 6 1 0.001396039 0.000163920 0.000819049 7 1 0.001396283 -0.000164017 0.000819137 8 1 -0.000062628 0.000022981 -0.000112566 9 6 0.002435857 -0.000041852 0.001251269 10 1 -0.000448975 -0.000009057 0.000475256 11 1 0.000092344 0.000066447 -0.000601787 12 6 0.002436965 0.000041787 0.001250936 13 1 -0.000448673 0.000009026 0.000475026 14 1 0.000092590 -0.000066387 -0.000601610 15 6 -0.008152627 0.000069082 -0.005947887 16 1 -0.000525757 -0.000003302 -0.000340403 17 6 -0.008151730 -0.000069461 -0.005946977 18 1 -0.000525749 0.000003249 -0.000340413 19 8 -0.003717077 -0.000177064 -0.001030771 20 8 -0.003718459 0.000177184 -0.001032287 21 6 -0.001967714 0.000000078 0.000536292 22 1 -0.000000715 -0.000000038 0.000017463 23 1 -0.000216957 0.000000054 0.000206844 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102992 RMS 0.002644914 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 = 0.003085621 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60727 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051095 0.730039 -0.673012 2 6 0 1.347637 1.413682 0.246462 3 6 0 1.347518 -1.413681 0.246525 4 6 0 2.051022 -0.730141 -0.672991 5 1 0 2.571530 1.224211 -1.489259 6 1 0 1.215295 2.493134 0.188443 7 1 0 1.215048 -2.493119 0.188543 8 1 0 2.571379 -1.224390 -1.489240 9 6 0 0.752059 -0.771346 1.464537 10 1 0 1.332937 -1.130815 2.342113 11 1 0 -0.279625 -1.153365 1.615424 12 6 0 0.752042 0.771456 1.464465 13 1 0 1.332793 1.131019 2.342085 14 1 0 -0.279669 1.153474 1.615183 15 6 0 -0.819468 -0.672746 -1.143877 16 1 0 -0.337515 -1.450370 -1.695149 17 6 0 -0.819536 0.672869 -1.143825 18 1 0 -0.337639 1.450586 -1.695014 19 8 0 -1.714312 1.166498 -0.176854 20 8 0 -1.714173 -1.166544 -0.176928 21 6 0 -2.375514 -0.000081 0.392564 22 1 0 -2.211930 -0.000107 1.476778 23 1 0 -3.422894 -0.000131 0.061531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344490 0.000000 3 C 2.436412 2.827363 0.000000 4 C 1.460180 2.436416 1.344490 0.000000 5 H 1.086885 2.132262 3.386684 2.180989 0.000000 6 H 2.132878 1.089081 3.909483 3.439478 2.502843 7 H 3.439477 3.909479 1.089081 2.132882 4.298093 8 H 2.180990 3.386685 2.132264 1.086884 2.448601 9 C 2.917322 2.571530 1.500239 2.501605 4.002203 10 H 3.615177 3.296427 2.114642 3.125226 4.664726 11 H 3.770465 3.333432 2.142252 3.293611 4.839526 12 C 2.501611 1.500239 2.571535 2.917338 3.498572 13 H 3.125308 2.114652 3.296526 3.615308 4.027698 14 H 3.293569 2.142249 3.333354 3.770394 4.215673 15 C 3.229497 3.313996 2.679185 2.909423 3.900847 16 H 3.391814 3.848685 2.571144 2.696042 3.957059 17 C 2.909546 2.679242 3.314044 3.229586 3.452916 18 H 2.696243 2.571156 3.848812 3.392020 2.925208 19 O 3.822952 3.100940 4.026335 4.245130 4.482653 20 O 4.245041 4.026351 3.100700 3.822724 5.079879 21 C 4.611224 3.985212 3.985042 4.611140 5.432623 22 H 4.829916 4.022808 4.022609 4.829825 5.760019 23 H 5.571109 4.979059 4.978873 5.571013 6.311663 6 7 8 9 10 6 H 0.000000 7 H 4.986253 0.000000 8 H 4.298089 2.502852 0.000000 9 C 3.535510 2.192492 3.498568 0.000000 10 H 4.217243 2.551006 4.027625 1.112105 0.000000 11 H 4.191422 2.462717 4.215710 1.110440 1.768881 12 C 2.192489 3.535506 4.002220 1.542803 2.174015 13 H 2.550948 4.217343 4.664880 2.174014 2.261834 14 H 2.462761 4.191315 4.839438 2.189085 2.889101 15 C 3.992259 3.037821 3.452743 3.046841 4.122475 16 H 4.637926 2.654444 2.924916 3.410551 4.380868 17 C 3.037900 3.992270 3.900925 3.370344 4.476403 18 H 2.654415 4.638042 3.957301 4.013375 5.074726 19 O 3.236666 4.701857 5.079947 3.540112 4.572589 20 O 4.701970 3.236311 4.482351 2.988794 3.953697 21 C 4.376265 4.375956 5.432483 3.394950 4.339574 22 H 4.429664 4.429315 5.759877 3.062710 3.820129 23 H 5.267379 5.267032 6.311499 4.471402 5.394203 11 12 13 14 15 11 H 0.000000 12 C 2.189078 0.000000 13 H 2.889003 1.112103 0.000000 14 H 2.306840 1.110442 1.768877 0.000000 15 C 2.852396 3.370284 4.476352 3.352443 0.000000 16 H 3.324373 4.013328 5.074717 4.212083 1.068119 17 C 3.352625 3.046761 4.122377 2.852116 1.345616 18 H 4.212235 3.410414 4.380711 3.324009 2.245986 19 O 3.263795 2.988794 3.953627 2.295598 2.262454 20 O 2.295785 3.540089 4.572551 3.263732 1.406884 21 C 2.686671 3.394974 4.339534 2.686643 2.287883 22 H 2.254558 3.062775 3.820113 2.254670 3.042897 23 H 3.691162 4.471428 5.394162 3.691139 2.946734 16 17 18 19 20 16 H 0.000000 17 C 2.245984 0.000000 18 H 2.900955 1.068118 0.000000 19 O 3.323971 1.406885 2.068996 0.000000 20 O 2.068995 2.262456 3.323973 2.333042 0.000000 21 C 3.258116 2.287886 3.258121 1.456822 1.456821 22 H 3.959522 3.042896 3.959512 2.084008 2.084005 23 H 3.835190 2.946742 3.835209 2.082571 2.082572 21 22 23 21 C 0.000000 22 H 1.096484 0.000000 23 H 1.098449 1.862621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044672 1.0110011 0.9557543 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3503211710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447682363309E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.000970984 0.000125385 0.000047159 2 6 0.008202795 0.000899354 0.004543649 3 6 0.008203760 -0.000899573 0.004544316 4 6 0.000971102 -0.000124856 0.000047537 5 1 -0.000042898 -0.000015877 -0.000090337 6 1 0.001269021 0.000118268 0.000740332 7 1 0.001269240 -0.000118346 0.000740410 8 1 -0.000042881 0.000015916 -0.000090289 9 6 0.002395015 -0.000032244 0.001214193 10 1 -0.000380352 -0.000010857 0.000413540 11 1 0.000114122 0.000060119 -0.000527725 12 6 0.002396020 0.000032182 0.001213952 13 1 -0.000380078 0.000010826 0.000413351 14 1 0.000114332 -0.000060067 -0.000527563 15 6 -0.007293956 0.000048830 -0.005162822 16 1 -0.000505006 -0.000001389 -0.000328013 17 6 -0.007293364 -0.000049170 -0.005162239 18 1 -0.000505017 0.000001344 -0.000328042 19 8 -0.003701042 -0.000154448 -0.001188016 20 8 -0.003702425 0.000154510 -0.001189450 21 6 -0.001866814 0.000000076 0.000458236 22 1 0.000016711 -0.000000033 0.000008803 23 1 -0.000209269 0.000000050 0.000209019 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203760 RMS 0.002389373 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= -0.0000018336 Current lowest Hessian eigenvalue = 0.0000033909 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370990 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86497 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053027 0.730210 -0.672945 2 6 0 1.362732 1.415180 0.254823 3 6 0 1.362615 -1.415180 0.254887 4 6 0 2.052954 -0.730312 -0.672923 5 1 0 2.570793 1.223936 -1.491233 6 1 0 1.242984 2.496517 0.204582 7 1 0 1.242741 -2.496505 0.204684 8 1 0 2.570643 -1.224115 -1.491213 9 6 0 0.756677 -0.771348 1.466810 10 1 0 1.325423 -1.131341 2.351799 11 1 0 -0.277634 -1.152290 1.604189 12 6 0 0.756662 0.771458 1.466738 13 1 0 1.325284 1.131544 2.351767 14 1 0 -0.277673 1.152400 1.603951 15 6 0 -0.832851 -0.672637 -1.153232 16 1 0 -0.348757 -1.450367 -1.702393 17 6 0 -0.832917 0.672759 -1.153180 18 1 0 -0.348881 1.450582 -1.702259 19 8 0 -1.719696 1.166303 -0.178670 20 8 0 -1.719559 -1.166349 -0.178745 21 6 0 -2.379048 -0.000081 0.393390 22 1 0 -2.211353 -0.000107 1.476959 23 1 0 -3.427716 -0.000130 0.066357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.437261 2.830360 0.000000 4 C 1.460522 2.437264 1.344041 0.000000 5 H 1.086941 2.131830 3.387265 2.181025 0.000000 6 H 2.132150 1.089107 3.913849 3.440711 2.501665 7 H 3.440710 3.913846 1.089107 2.132153 4.299016 8 H 2.181026 3.387266 2.131832 1.086941 2.448051 9 C 2.917834 2.572377 1.500145 2.502095 4.002774 10 H 3.625446 3.299011 2.116362 3.136730 4.676235 11 H 3.763128 3.332190 2.140127 3.285567 4.831317 12 C 2.502101 1.500145 2.572382 2.917848 3.499343 13 H 3.136808 2.116371 3.299106 3.625571 4.040851 14 H 3.285524 2.140123 3.332114 3.763056 4.207023 15 C 3.244526 3.340985 2.711870 2.926071 3.911013 16 H 3.403417 3.869270 2.600188 2.710443 3.964878 17 C 2.926192 2.711925 3.341033 3.244612 3.464581 18 H 2.710643 2.600201 3.869397 3.403622 2.936052 19 O 3.829872 3.122693 4.043843 4.251391 4.487141 20 O 4.251303 4.043858 3.122458 3.829647 5.083621 21 C 4.616675 4.002884 4.002715 4.616590 5.436078 22 H 4.831190 4.033701 4.033502 4.831099 5.759980 23 H 5.578397 4.998701 4.998517 5.578301 6.317162 6 7 8 9 10 6 H 0.000000 7 H 4.993022 0.000000 8 H 4.299012 2.501673 0.000000 9 C 3.536759 2.192119 3.499339 0.000000 10 H 4.216479 2.545705 4.040783 1.111878 0.000000 11 H 4.193444 2.465171 4.207060 1.110760 1.768941 12 C 2.192116 3.536755 4.002788 1.542807 2.174274 13 H 2.545649 4.216577 4.676382 2.174273 2.262885 14 H 2.465215 4.193342 4.831229 2.188492 2.888714 15 C 4.024461 3.078719 3.464409 3.066099 4.141715 16 H 4.663485 2.695220 2.935759 3.424456 4.397855 17 C 3.078795 4.024473 3.911089 3.387714 4.494228 18 H 2.695191 4.663602 3.965118 4.025200 5.089696 19 O 3.270141 4.726431 5.083687 3.548876 4.577684 20 O 4.726541 3.269794 4.486841 2.999270 3.959393 21 C 4.403154 4.402851 5.435938 3.402919 4.340302 22 H 4.447980 4.447635 5.759838 3.066614 3.814947 23 H 5.297904 5.297564 6.316998 4.479418 5.393998 11 12 13 14 15 11 H 0.000000 12 C 2.188486 0.000000 13 H 2.888619 1.111877 0.000000 14 H 2.304690 1.110763 1.768937 0.000000 15 C 2.853367 3.387655 4.494178 3.352766 0.000000 16 H 3.320752 4.025152 5.089685 4.208487 1.068077 17 C 3.352943 3.066019 4.141615 2.853090 1.345396 18 H 4.208636 3.424321 4.397697 3.320393 2.245822 19 O 3.260982 2.999270 3.959321 2.292893 2.262292 20 O 2.293076 3.548856 4.577650 3.260926 1.406992 21 C 2.685063 3.402944 4.340264 2.685041 2.288033 22 H 2.254547 3.066682 3.814935 2.254666 3.044745 23 H 3.689907 4.479446 5.393959 3.689890 2.944994 16 17 18 19 20 16 H 0.000000 17 C 2.245821 0.000000 18 H 2.900949 1.068076 0.000000 19 O 3.323878 1.406993 2.069123 0.000000 20 O 2.069122 2.262294 3.323880 2.332652 0.000000 21 C 3.258484 2.288036 3.258487 1.456863 1.456862 22 H 3.959899 3.044744 3.959890 2.084070 2.084068 23 H 3.835577 2.945001 3.835595 2.082772 2.082773 21 22 23 21 C 0.000000 22 H 1.096469 0.000000 23 H 1.098478 1.862615 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990758 1.0035860 0.9501950 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8569572776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462761995886E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.000975484 0.000098689 0.000084225 2 6 0.007362453 0.000668910 0.004035550 3 6 0.007363266 -0.000669065 0.004036105 4 6 0.000975642 -0.000098227 0.000084590 5 1 -0.000026577 -0.000010899 -0.000071691 6 1 0.001141211 0.000079802 0.000661079 7 1 0.001141403 -0.000079864 0.000661146 8 1 -0.000026547 0.000010931 -0.000071639 9 6 0.002345803 -0.000025761 0.001166228 10 1 -0.000314568 -0.000011282 0.000357219 11 1 0.000131605 0.000054061 -0.000456814 12 6 0.002346704 0.000025709 0.001166067 13 1 -0.000314321 0.000011252 0.000357065 14 1 0.000131784 -0.000054017 -0.000456664 15 6 -0.006504348 0.000034591 -0.004459086 16 1 -0.000476719 -0.000000181 -0.000308213 17 6 -0.006503970 -0.000034898 -0.004458728 18 1 -0.000476746 0.000000143 -0.000308253 19 8 -0.003666434 -0.000127233 -0.001307439 20 8 -0.003667786 0.000127246 -0.001308765 21 6 -0.001767946 0.000000074 0.000388017 22 1 0.000031223 -0.000000027 0.000000752 23 1 -0.000200617 0.000000044 0.000209250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363266 RMS 0.002155906 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 = 0.003643297 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12267 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055196 0.730347 -0.672786 2 6 0 1.377773 1.416406 0.263071 3 6 0 1.377658 -1.416406 0.263136 4 6 0 2.055124 -0.730447 -0.672764 5 1 0 2.570362 1.223734 -1.492980 6 1 0 1.270552 2.499413 0.220535 7 1 0 1.270313 -2.499402 0.220638 8 1 0 2.570213 -1.223912 -1.492959 9 6 0 0.761703 -0.771341 1.469231 10 1 0 1.318665 -1.131909 2.361167 11 1 0 -0.274991 -1.151233 1.593440 12 6 0 0.761690 0.771451 1.469159 13 1 0 1.318532 1.132111 2.361131 14 1 0 -0.275025 1.151344 1.593206 15 6 0 -0.846113 -0.672548 -1.162207 16 1 0 -0.360485 -1.450329 -1.709882 17 6 0 -0.846179 0.672670 -1.162154 18 1 0 -0.360610 1.450543 -1.709749 19 8 0 -1.725613 1.166131 -0.180856 20 8 0 -1.725478 -1.166176 -0.180933 21 6 0 -2.382770 -0.000081 0.394165 22 1 0 -2.210376 -0.000108 1.476991 23 1 0 -3.432875 -0.000129 0.071702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343654 0.000000 3 C 2.437941 2.832813 0.000000 4 C 1.460794 2.437944 1.343655 0.000000 5 H 1.086989 2.131456 3.387746 2.181066 0.000000 6 H 2.131498 1.089132 3.917515 3.441734 2.500600 7 H 3.441733 3.917512 1.089132 2.131501 4.299809 8 H 2.181067 3.387747 2.131457 1.086989 2.447646 9 C 2.918292 2.573054 1.500058 2.502549 4.003282 10 H 3.635292 3.301426 2.118055 3.147742 4.687244 11 H 3.755782 3.330809 2.138054 3.277526 4.823121 12 C 2.502554 1.500058 2.573058 2.918305 3.500017 13 H 3.147816 2.118063 3.301518 3.635411 4.053350 14 H 3.277482 2.138051 3.330734 3.755709 4.198335 15 C 3.259638 3.367613 2.744099 2.942801 3.921428 16 H 3.415616 3.890020 2.629656 2.725621 3.973351 17 C 2.942921 2.744152 3.367661 3.259723 3.476473 18 H 2.725820 2.629669 3.890148 3.415820 2.947716 19 O 3.837502 3.144951 4.061640 4.258280 4.492259 20 O 4.258194 4.061655 3.144720 3.837279 5.087964 21 C 4.622495 4.020611 4.020444 4.622410 5.439904 22 H 4.832206 4.044123 4.043925 4.832114 5.759685 23 H 5.586304 5.018519 5.018338 5.586209 6.323364 6 7 8 9 10 6 H 0.000000 7 H 4.998815 0.000000 8 H 4.299806 2.500606 0.000000 9 C 3.537796 2.191772 3.500014 0.000000 10 H 4.215581 2.540520 4.053286 1.111650 0.000000 11 H 4.195329 2.467815 4.198372 1.111071 1.769044 12 C 2.191769 3.537794 4.003295 1.542793 2.174553 13 H 2.540466 4.215676 4.687384 2.174552 2.264021 14 H 2.467858 4.195231 4.823032 2.187897 2.888401 15 C 4.056301 3.119121 3.476302 3.085335 4.160702 16 H 4.689057 2.736232 2.947424 3.439054 4.415244 17 C 3.119193 4.056315 3.921503 3.405090 4.511856 18 H 2.736204 4.689177 3.973591 4.037607 5.105036 19 O 3.303900 4.751095 5.088029 3.558556 4.583721 20 O 4.751202 3.303561 4.491960 3.010815 3.966139 21 C 4.429941 4.429643 5.439765 3.411498 4.341746 22 H 4.465775 4.465433 5.759542 3.070523 3.810101 23 H 5.328423 5.328089 6.323201 4.488022 5.394415 11 12 13 14 15 11 H 0.000000 12 C 2.187891 0.000000 13 H 2.888309 1.111649 0.000000 14 H 2.302577 1.111074 1.769040 0.000000 15 C 2.854629 3.405032 4.511806 3.353360 0.000000 16 H 3.317937 4.037559 5.105022 4.205520 1.068048 17 C 3.353532 3.085256 4.160600 2.854357 1.345218 18 H 4.205667 3.438921 4.415086 3.317583 2.245670 19 O 3.259234 3.010813 3.966065 2.291663 2.262147 20 O 2.291841 3.558540 4.583690 3.259184 1.407072 21 C 2.684427 3.411525 4.341711 2.684412 2.288192 22 H 2.254854 3.070593 3.810094 2.254979 3.046105 23 H 3.689575 4.488051 5.394379 3.689564 2.943810 16 17 18 19 20 16 H 0.000000 17 C 2.245669 0.000000 18 H 2.900873 1.068047 0.000000 19 O 3.323757 1.407073 2.069212 0.000000 20 O 2.069212 2.262149 3.323758 2.332307 0.000000 21 C 3.258815 2.288195 3.258819 1.456899 1.456898 22 H 3.959975 3.046104 3.959967 2.084122 2.084119 23 H 3.836236 2.943817 3.836253 2.082953 2.082954 21 22 23 21 C 0.000000 22 H 1.096464 0.000000 23 H 1.098501 1.862617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939691 0.9960196 0.9444747 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3584580798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476310898662E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000985807 0.000079190 0.000128481 2 6 0.006579004 0.000488619 0.003561214 3 6 0.006579690 -0.000488732 0.003561673 4 6 0.000985997 -0.000078787 0.000128827 5 1 -0.000012339 -0.000007493 -0.000055656 6 1 0.001015836 0.000048654 0.000583324 7 1 0.001016004 -0.000048701 0.000583384 8 1 -0.000012301 0.000007520 -0.000055604 9 6 0.002288113 -0.000021562 0.001110080 10 1 -0.000252761 -0.000010929 0.000306481 11 1 0.000144725 0.000048450 -0.000389976 12 6 0.002288906 0.000021523 0.001109984 13 1 -0.000252540 0.000010902 0.000306358 14 1 0.000144875 -0.000048412 -0.000389842 15 6 -0.005783160 0.000024548 -0.003833362 16 1 -0.000443661 0.000000555 -0.000283742 17 6 -0.005782914 -0.000024826 -0.003833148 18 1 -0.000443696 -0.000000589 -0.000283788 19 8 -0.003611646 -0.000099285 -0.001389884 20 8 -0.003612938 0.000099262 -0.001391089 21 6 -0.001672430 0.000000073 0.000325515 22 1 0.000042527 -0.000000023 -0.000006655 23 1 -0.000191098 0.000000041 0.000207428 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579690 RMS 0.001943297 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 = 0.003885735 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38036 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057649 0.730455 -0.672500 2 6 0 1.392728 1.417393 0.271170 3 6 0 1.392615 -1.417394 0.271237 4 6 0 2.057576 -0.730555 -0.672477 5 1 0 2.570270 1.223586 -1.494493 6 1 0 1.297793 2.501837 0.236159 7 1 0 1.297558 -2.501828 0.236263 8 1 0 2.570122 -1.223763 -1.494471 9 6 0 0.767160 -0.771329 1.471793 10 1 0 1.312783 -1.132503 2.370188 11 1 0 -0.271674 -1.150193 1.583279 12 6 0 0.767149 0.771438 1.471720 13 1 0 1.312655 1.132704 2.370148 14 1 0 -0.271704 1.150305 1.583048 15 6 0 -0.859251 -0.672476 -1.170797 16 1 0 -0.372586 -1.450267 -1.717501 17 6 0 -0.859317 0.672597 -1.170744 18 1 0 -0.372712 1.450480 -1.717370 19 8 0 -1.732094 1.165987 -0.183413 20 8 0 -1.731961 -1.166032 -0.183492 21 6 0 -2.386697 -0.000080 0.394887 22 1 0 -2.209004 -0.000109 1.476862 23 1 0 -3.438384 -0.000128 0.077573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343323 0.000000 3 C 2.438476 2.834787 0.000000 4 C 1.461010 2.438478 1.343323 0.000000 5 H 1.087029 2.131134 3.388133 2.181108 0.000000 6 H 2.130924 1.089154 3.920535 3.442564 2.499656 7 H 3.442564 3.920533 1.089154 2.130926 4.300468 8 H 2.181108 3.388134 2.131136 1.087029 2.447349 9 C 2.918682 2.573584 1.499976 2.502944 4.003716 10 H 3.644638 3.303670 2.119701 3.158178 4.697679 11 H 3.748482 3.329319 2.136050 3.269547 4.814993 12 C 2.502948 1.499976 2.573588 2.918693 3.500586 13 H 3.158248 2.119709 3.303759 3.644751 4.065133 14 H 3.269504 2.136047 3.329246 3.748409 4.189683 15 C 3.274877 3.393853 2.775835 2.959659 3.932104 16 H 3.428354 3.910834 2.659340 2.741487 3.982414 17 C 2.959777 2.775886 3.393901 3.274961 3.488619 18 H 2.741686 2.659354 3.910963 3.428559 2.960117 19 O 3.845912 3.167707 4.079750 4.265871 4.498064 20 O 4.265787 4.079767 3.167481 3.845692 5.092955 21 C 4.628737 4.038390 4.038225 4.628653 5.444138 22 H 4.832991 4.054070 4.053873 4.832900 5.759153 23 H 5.594885 5.038501 5.038322 5.594790 6.330307 6 7 8 9 10 6 H 0.000000 7 H 5.003666 0.000000 8 H 4.300465 2.499662 0.000000 9 C 3.538641 2.191457 3.500584 0.000000 10 H 4.214586 2.535531 4.065073 1.111425 0.000000 11 H 4.197057 2.470599 4.189721 1.111371 1.769193 12 C 2.191455 3.538639 4.003727 1.542767 2.174846 13 H 2.535480 4.214679 4.697813 2.174844 2.265207 14 H 2.470642 4.196962 4.814903 2.187302 2.888148 15 C 4.087619 3.158825 3.488449 3.104556 4.179465 16 H 4.714454 2.777113 2.959826 3.454211 4.432905 17 C 3.158894 4.087635 3.932179 3.422477 4.529305 18 H 2.777087 4.714576 3.982654 4.050494 5.120627 19 O 3.337776 4.775750 5.093018 3.569197 4.590774 20 O 4.775855 3.337445 4.497768 3.023470 3.974025 21 C 4.456484 4.456192 5.443999 3.420726 4.344001 22 H 4.482935 4.482596 5.759010 3.074470 3.805698 23 H 5.358764 5.358436 6.330146 4.497244 5.395549 11 12 13 14 15 11 H 0.000000 12 C 2.187297 0.000000 13 H 2.888059 1.111424 0.000000 14 H 2.300498 1.111373 1.769189 0.000000 15 C 2.856290 3.422421 4.529254 3.354311 0.000000 16 H 3.315928 4.050445 5.120611 4.203186 1.068030 17 C 3.354479 3.104477 4.179363 2.856022 1.345073 18 H 4.203331 3.454081 4.432747 3.315579 2.245530 19 O 3.258637 3.023467 3.973950 2.292023 2.262018 20 O 2.292197 3.569184 4.590747 3.258594 1.407122 21 C 2.684838 3.420754 4.343969 2.684829 2.288356 22 H 2.255497 3.074541 3.805694 2.255628 3.046967 23 H 3.690237 4.497274 5.395515 3.690232 2.943196 16 17 18 19 20 16 H 0.000000 17 C 2.245530 0.000000 18 H 2.900747 1.068029 0.000000 19 O 3.323623 1.407123 2.069270 0.000000 20 O 2.069269 2.262020 3.323624 2.332019 0.000000 21 C 3.259121 2.288359 3.259124 1.456931 1.456930 22 H 3.959716 3.046966 3.959709 2.084163 2.084160 23 H 3.837227 2.943202 3.837242 2.083114 2.083114 21 22 23 21 C 0.000000 22 H 1.096469 0.000000 23 H 1.098514 1.862628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891487 0.9883024 0.9385806 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8543425438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488455159876E-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=3.85D-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 0.001001406 0.000064656 0.000175735 2 6 0.005850971 0.000350218 0.003120553 3 6 0.005851557 -0.000350295 0.003120933 4 6 0.001001614 -0.000064308 0.000176057 5 1 0.000000704 -0.000005231 -0.000041585 6 1 0.000895245 0.000024526 0.000508609 7 1 0.000895392 -0.000024561 0.000508660 8 1 0.000000749 0.000005254 -0.000041534 9 6 0.002221086 -0.000018871 0.001047750 10 1 -0.000195761 -0.000010162 0.000261284 11 1 0.000153553 0.000043294 -0.000327844 12 6 0.002221776 0.000018843 0.001047701 13 1 -0.000195569 0.000010138 0.000261188 14 1 0.000153677 -0.000043261 -0.000327723 15 6 -0.005128485 0.000017431 -0.003280842 16 1 -0.000407957 0.000000965 -0.000256678 17 6 -0.005128329 -0.000017685 -0.003280725 18 1 -0.000407994 -0.000000995 -0.000256723 19 8 -0.003535518 -0.000073260 -0.001436981 20 8 -0.003536732 0.000073213 -0.001438059 21 6 -0.001581048 0.000000071 0.000270168 22 1 0.000050479 -0.000000019 -0.000013413 23 1 -0.000180816 0.000000037 0.000203467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851557 RMS 0.001750111 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 = 0.004081429 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63805 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060437 0.730541 -0.672053 2 6 0 1.407556 1.418175 0.279085 3 6 0 1.407444 -1.418175 0.279152 4 6 0 2.060366 -0.730640 -0.672029 5 1 0 2.570572 1.223477 -1.495753 6 1 0 1.324505 2.503820 0.251312 7 1 0 1.324274 -2.503812 0.251419 8 1 0 2.570425 -1.223653 -1.495729 9 6 0 0.773068 -0.771313 1.474488 10 1 0 1.307889 -1.133109 2.378835 11 1 0 -0.267674 -1.149166 1.573805 12 6 0 0.773058 0.771423 1.474415 13 1 0 1.307767 1.133309 2.378792 14 1 0 -0.267699 1.149278 1.573578 15 6 0 -0.872263 -0.672417 -1.179001 16 1 0 -0.384957 -1.450188 -1.725142 17 6 0 -0.872329 0.672538 -1.178947 18 1 0 -0.385085 1.450400 -1.725012 19 8 0 -1.739161 1.165874 -0.186336 20 8 0 -1.739031 -1.165920 -0.186417 21 6 0 -2.390846 -0.000080 0.395553 22 1 0 -2.207264 -0.000109 1.476560 23 1 0 -3.444249 -0.000127 0.083963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343040 0.000000 3 C 2.438888 2.836350 0.000000 4 C 1.461181 2.438890 1.343040 0.000000 5 H 1.087062 2.130860 3.388433 2.181148 0.000000 6 H 2.130427 1.089172 3.922971 3.443223 2.498840 7 H 3.443222 3.922969 1.089172 2.130429 4.300994 8 H 2.181148 3.388434 2.130861 1.087062 2.447130 9 C 2.918993 2.573989 1.499897 2.503263 4.004065 10 H 3.653414 3.305742 2.121283 3.167960 4.707472 11 H 3.741294 3.327752 2.134130 3.261703 4.807001 12 C 2.503266 1.499896 2.573993 2.919003 3.501044 13 H 3.168026 2.121291 3.305827 3.653521 4.076138 14 H 3.261659 2.134127 3.327681 3.741221 4.181158 15 C 3.290292 3.419673 2.807032 2.976697 3.943078 16 H 3.441588 3.931607 2.689037 2.757970 3.992024 17 C 2.976814 2.807082 3.419722 3.290375 3.501066 18 H 2.758169 2.689053 3.931737 3.441793 2.973207 19 O 3.855176 3.190941 4.098184 4.274233 4.504630 20 O 4.274151 4.098201 3.190720 3.854958 5.098652 21 C 4.635462 4.056214 4.056051 4.635378 5.448834 22 H 4.833597 4.063545 4.063349 4.833505 5.758430 23 H 5.604195 5.058623 5.058446 5.604101 6.338042 6 7 8 9 10 6 H 0.000000 7 H 5.007632 0.000000 8 H 4.300992 2.498844 0.000000 9 C 3.539313 2.191182 3.501042 0.000000 10 H 4.213535 2.530809 4.076081 1.111204 0.000000 11 H 4.198610 2.473474 4.181195 1.111656 1.769387 12 C 2.191181 3.539311 4.004074 1.542736 2.175146 13 H 2.530760 4.213626 4.707599 2.175145 2.266418 14 H 2.473516 4.198519 4.806912 2.186707 2.887942 15 C 4.118260 3.197638 3.500898 3.123763 4.198035 16 H 4.739495 2.817515 2.972917 3.469802 4.450719 17 C 3.197704 4.118278 3.943152 3.439877 4.546595 18 H 2.817489 4.739619 3.992264 4.063757 5.136364 19 O 3.371599 4.800299 5.098714 3.580827 4.598907 20 O 4.800401 3.371275 4.504336 3.037262 3.983129 21 C 4.482650 4.482362 5.448696 3.430634 4.347160 22 H 4.499364 4.499029 5.758287 3.078496 3.801854 23 H 5.388763 5.388441 6.337882 4.507110 5.397490 11 12 13 14 15 11 H 0.000000 12 C 2.186702 0.000000 13 H 2.887856 1.111203 0.000000 14 H 2.298444 1.111659 1.769384 0.000000 15 C 2.858454 3.439822 4.546545 3.355706 0.000000 16 H 3.314728 4.063708 5.136345 4.201491 1.068019 17 C 3.355869 3.123685 4.197932 2.858190 1.344955 18 H 4.201633 3.469674 4.450561 3.314385 2.245401 19 O 3.259261 3.037257 3.983053 2.294073 2.261904 20 O 2.294244 3.580818 4.598884 3.259224 1.407144 21 C 2.686361 3.430663 4.347130 2.686358 2.288526 22 H 2.256501 3.078569 3.801855 2.256638 3.047331 23 H 3.691957 4.507142 5.397459 3.691957 2.943155 16 17 18 19 20 16 H 0.000000 17 C 2.245400 0.000000 18 H 2.900588 1.068019 0.000000 19 O 3.323488 1.407145 2.069300 0.000000 20 O 2.069299 2.261905 3.323489 2.331794 0.000000 21 C 3.259409 2.288528 3.259412 1.456962 1.456961 22 H 3.959094 3.047330 3.959088 2.084193 2.084191 23 H 3.838594 2.943160 3.838607 2.083253 2.083254 21 22 23 21 C 0.000000 22 H 1.096484 0.000000 23 H 1.098520 1.862648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846170 0.9804369 0.9325024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3442019138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000267 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499316947214E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.001021234 0.000053427 0.000222195 2 6 0.005177183 0.000245971 0.002713599 3 6 0.005177686 -0.000246019 0.002713917 4 6 0.001021447 -0.000053129 0.000222480 5 1 0.000013059 -0.000003759 -0.000029104 6 1 0.000781145 0.000006836 0.000438104 7 1 0.000781270 -0.000006860 0.000438149 8 1 0.000013107 0.000003779 -0.000029056 9 6 0.002143714 -0.000017026 0.000980715 10 1 -0.000144182 -0.000009202 0.000221431 11 1 0.000158289 0.000038521 -0.000270859 12 6 0.002144302 0.000017007 0.000980703 13 1 -0.000144015 0.000009182 0.000221355 14 1 0.000158390 -0.000038492 -0.000270752 15 6 -0.004537435 0.000012382 -0.002795814 16 1 -0.000371244 0.000001152 -0.000228604 17 6 -0.004537322 -0.000012613 -0.002795742 18 1 -0.000371280 -0.000001178 -0.000228647 19 8 -0.003437587 -0.000050704 -0.001451033 20 8 -0.003438712 0.000050643 -0.001451984 21 6 -0.001494231 0.000000067 0.000221151 22 1 0.000055067 -0.000000015 -0.000019512 23 1 -0.000169886 0.000000032 0.000197307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177686 RMS 0.001574795 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 = 0.004213826 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.89574 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063622 0.730610 -0.671414 2 6 0 1.422211 1.418781 0.286771 3 6 0 1.422100 -1.418782 0.286839 4 6 0 2.063551 -0.730708 -0.671390 5 1 0 2.571343 1.223394 -1.496732 6 1 0 1.350490 2.505399 0.265860 7 1 0 1.350264 -2.505393 0.265968 8 1 0 2.571198 -1.223570 -1.496706 9 6 0 0.779435 -0.771297 1.477304 10 1 0 1.304087 -1.133715 2.387082 11 1 0 -0.262991 -1.148151 1.565115 12 6 0 0.779427 0.771407 1.477232 13 1 0 1.303969 1.133915 2.387035 14 1 0 -0.263012 1.148264 1.564891 15 6 0 -0.885148 -0.672369 -1.186816 16 1 0 -0.397506 -1.450099 -1.732707 17 6 0 -0.885213 0.672489 -1.186763 18 1 0 -0.397634 1.450310 -1.732578 19 8 0 -1.746828 1.165794 -0.189610 20 8 0 -1.746700 -1.165840 -0.189694 21 6 0 -2.395237 -0.000080 0.396158 22 1 0 -2.205200 -0.000110 1.476074 23 1 0 -3.450474 -0.000126 0.090847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342799 0.000000 3 C 2.439198 2.837563 0.000000 4 C 1.461318 2.439199 1.342799 0.000000 5 H 1.087091 2.130626 3.388655 2.181182 0.000000 6 H 2.130004 1.089183 3.924890 3.443731 2.498149 7 H 3.443730 3.924889 1.089183 2.130006 4.301395 8 H 2.181183 3.388655 2.130627 1.087091 2.446964 9 C 2.919221 2.574291 1.499821 2.503495 4.004325 10 H 3.661557 3.307642 2.122783 3.177019 4.716557 11 H 3.734292 3.326140 2.132313 3.254076 4.799228 12 C 2.503498 1.499820 2.574294 2.919229 3.501388 13 H 3.177081 2.122791 3.307724 3.661659 4.086306 14 H 3.254032 2.132310 3.326070 3.734218 4.172859 15 C 3.305939 3.445036 2.837637 2.993977 3.954402 16 H 3.455283 3.952231 2.718549 2.775017 4.002164 17 C 2.994093 2.837685 3.445084 3.306022 3.513881 18 H 2.775215 2.718566 3.952362 3.455488 2.986962 19 O 3.865365 3.214614 4.116933 4.283436 4.512038 20 O 4.283355 4.116951 3.214398 3.865150 5.105124 21 C 4.642741 4.074069 4.073908 4.642657 5.454066 22 H 4.834098 4.072567 4.072372 4.834006 5.757596 23 H 5.614292 5.078852 5.078678 5.614199 6.346628 6 7 8 9 10 6 H 0.000000 7 H 5.010792 0.000000 8 H 4.301393 2.498153 0.000000 9 C 3.539836 2.190951 3.501386 0.000000 10 H 4.212468 2.526411 4.086252 1.110991 0.000000 11 H 4.199978 2.476384 4.172897 1.111926 1.769624 12 C 2.190950 3.539835 4.004333 1.542704 2.175451 13 H 2.526364 4.212556 4.716678 2.175449 2.267630 14 H 2.476426 4.199889 4.799138 2.186111 2.887772 15 C 4.148079 3.235371 3.513714 3.142954 4.216436 16 H 4.764003 2.857104 2.986673 3.485704 4.468576 17 C 3.235435 4.148098 3.954476 3.457285 4.563745 18 H 2.857080 4.764129 4.002404 4.077300 5.152149 19 O 3.405198 4.824639 5.105185 3.593456 4.608162 20 O 4.824740 3.404881 4.511747 3.052196 3.993507 21 C 4.508312 4.508028 5.453929 3.441249 4.351310 22 H 4.514989 4.514657 5.757453 3.082657 3.798696 23 H 5.418260 5.417944 6.346470 4.517642 5.400330 11 12 13 14 15 11 H 0.000000 12 C 2.186106 0.000000 13 H 2.887687 1.110990 0.000000 14 H 2.296415 1.111928 1.769621 0.000000 15 C 2.861219 3.457231 4.563695 3.357626 0.000000 16 H 3.314347 4.077249 5.152127 4.200444 1.068015 17 C 3.357785 3.142877 4.216333 2.860961 1.344857 18 H 4.200585 3.485579 4.468420 3.314010 2.245282 19 O 3.261162 3.052190 3.993429 2.297888 2.261803 20 O 2.298056 3.593450 4.608143 3.261131 1.407139 21 C 2.689052 3.441279 4.351283 2.689054 2.288700 22 H 2.257898 3.082732 3.798701 2.258040 3.047205 23 H 3.694790 4.517674 5.400301 3.694796 2.943676 16 17 18 19 20 16 H 0.000000 17 C 2.245282 0.000000 18 H 2.900409 1.068014 0.000000 19 O 3.323359 1.407140 2.069305 0.000000 20 O 2.069304 2.261804 3.323359 2.331634 0.000000 21 C 3.259685 2.288702 3.259688 1.456990 1.456990 22 H 3.958093 3.047204 3.958088 2.084212 2.084210 23 H 3.840362 2.943681 3.840374 2.083371 2.083371 21 22 23 21 C 0.000000 22 H 1.096510 0.000000 23 H 1.098517 1.862676 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803777 0.9724278 0.9262329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8277627019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509013014758E-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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001043683 0.000044318 0.000264656 2 6 0.004556752 0.000168989 0.002340434 3 6 0.004557178 -0.000169015 0.002340693 4 6 0.001043902 -0.000044064 0.000264912 5 1 0.000024930 -0.000002812 -0.000018029 6 1 0.000674765 -0.000005186 0.000372670 7 1 0.000674872 0.000005170 0.000372707 8 1 0.000024978 0.000002830 -0.000017987 9 6 0.002055295 -0.000015522 0.000910082 10 1 -0.000098468 -0.000008180 0.000186613 11 1 0.000159236 0.000034039 -0.000219355 12 6 0.002055783 0.000015512 0.000910092 13 1 -0.000098325 0.000008162 0.000186555 14 1 0.000159316 -0.000034015 -0.000219262 15 6 -0.004006346 0.000008765 -0.002372028 16 1 -0.000334777 0.000001188 -0.000200723 17 6 -0.004006255 -0.000008977 -0.002371987 18 1 -0.000334810 -0.000001212 -0.000200762 19 8 -0.003318219 -0.000032337 -0.001435000 20 8 -0.003319247 0.000032267 -0.001435837 21 6 -0.001412178 0.000000065 0.000177531 22 1 0.000056398 -0.000000010 -0.000024923 23 1 -0.000158462 0.000000027 0.000188945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557178 RMS 0.001415775 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 = 0.004268056 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15342 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067268 0.730664 -0.670557 2 6 0 1.436641 1.419243 0.294185 3 6 0 1.436531 -1.419243 0.294253 4 6 0 2.067198 -0.730761 -0.670532 5 1 0 2.572674 1.223329 -1.497398 6 1 0 1.375561 2.506619 0.279675 7 1 0 1.375339 -2.506614 0.279784 8 1 0 2.572531 -1.223504 -1.497371 9 6 0 0.786259 -0.771283 1.480227 10 1 0 1.301458 -1.134310 2.394904 11 1 0 -0.257640 -1.147149 1.557295 12 6 0 0.786252 0.771393 1.480155 13 1 0 1.301345 1.134509 2.394855 14 1 0 -0.257658 1.147263 1.557075 15 6 0 -0.897904 -0.672329 -1.194240 16 1 0 -0.410147 -1.450005 -1.740106 17 6 0 -0.897969 0.672448 -1.194186 18 1 0 -0.410277 1.450216 -1.739979 19 8 0 -1.755097 1.165745 -0.193212 20 8 0 -1.754972 -1.165791 -0.193297 21 6 0 -2.399893 -0.000080 0.396695 22 1 0 -2.202883 -0.000110 1.475396 23 1 0 -3.457059 -0.000125 0.098177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342594 0.000000 3 C 2.439424 2.838486 0.000000 4 C 1.461426 2.439426 1.342594 0.000000 5 H 1.087115 2.130428 3.388808 2.181211 0.000000 6 H 2.129652 1.089187 3.926363 3.444109 2.497580 7 H 3.444109 3.926362 1.089187 2.129653 4.301681 8 H 2.181212 3.388809 2.130429 1.087115 2.446832 9 C 2.919367 2.574509 1.499747 2.503640 4.004499 10 H 3.669012 3.309370 2.124186 3.185295 4.724878 11 H 3.727561 3.324516 2.130616 3.246762 4.791763 12 C 2.503642 1.499747 2.574512 2.919373 3.501624 13 H 3.185354 2.124193 3.309449 3.669109 4.095583 14 H 3.246718 2.130613 3.324447 3.727487 4.164897 15 C 3.321879 3.469896 2.867592 3.011563 3.966148 16 H 3.469414 3.972599 2.747687 2.792586 4.012834 17 C 3.011678 2.867639 3.469945 3.321961 3.527147 18 H 2.792784 2.747705 3.972731 3.469619 3.001386 19 O 3.876548 3.238674 4.135974 4.293543 4.520378 20 O 4.293464 4.135992 3.238462 3.876336 5.112445 21 C 4.650649 4.091940 4.091780 4.650566 5.459921 22 H 4.834598 4.081171 4.080977 4.834506 5.756757 23 H 5.625228 5.099149 5.098977 5.625136 6.356129 6 7 8 9 10 6 H 0.000000 7 H 5.013233 0.000000 8 H 4.301680 2.497583 0.000000 9 C 3.540232 2.190766 3.501623 0.000000 10 H 4.211419 2.522381 4.095533 1.110789 0.000000 11 H 4.201153 2.479274 4.164935 1.112178 1.769898 12 C 2.190764 3.540232 4.004505 1.542675 2.175754 13 H 2.522337 4.211505 4.724993 2.175753 2.268819 14 H 2.479315 4.201068 4.791674 2.185517 2.887625 15 C 4.176935 3.271847 3.526982 3.162115 4.234687 16 H 4.787812 2.895572 3.001098 3.501799 4.486375 17 C 3.271909 4.176955 3.966222 3.474690 4.580767 18 H 2.895549 4.787940 4.013075 4.091024 5.167888 19 O 3.438399 4.848668 5.112505 3.607071 4.618563 20 O 4.848767 3.438089 4.520090 3.068252 4.005189 21 C 4.533353 4.533074 5.459784 3.452587 4.356525 22 H 4.529758 4.529429 5.756615 3.087021 3.796355 23 H 5.447103 5.446792 6.355972 4.528851 5.404148 11 12 13 14 15 11 H 0.000000 12 C 2.185513 0.000000 13 H 2.887543 1.110788 0.000000 14 H 2.294413 1.112180 1.769895 0.000000 15 C 2.864671 3.474637 4.580717 3.360144 0.000000 16 H 3.314790 4.090972 5.167864 4.200054 1.068015 17 C 3.360299 3.162039 4.234584 2.864417 1.344777 18 H 4.200193 3.501677 4.486220 3.314458 2.245174 19 O 3.264373 3.068245 4.005110 2.303512 2.261715 20 O 2.303676 3.607068 4.618548 3.264348 1.407110 21 C 2.692955 3.452618 4.356500 2.692962 2.288878 22 H 2.259730 3.087097 3.796364 2.259876 3.046606 23 H 3.698781 4.528885 5.404122 3.698791 2.944737 16 17 18 19 20 16 H 0.000000 17 C 2.245174 0.000000 18 H 2.900221 1.068015 0.000000 19 O 3.323240 1.407111 2.069288 0.000000 20 O 2.069287 2.261715 3.323239 2.331536 0.000000 21 C 3.259952 2.288880 3.259955 1.457017 1.457016 22 H 3.956710 3.046606 3.956705 2.084222 2.084220 23 H 3.842540 2.944741 3.842549 2.083467 2.083467 21 22 23 21 C 0.000000 22 H 1.096544 0.000000 23 H 1.098506 1.862711 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764358 0.9642827 0.9197686 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3049466217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517653744341E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-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=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066652 0.000036540 0.000300668 2 6 0.003988995 0.000113342 0.002001084 3 6 0.003989359 -0.000113352 0.002001297 4 6 0.001066860 -0.000036324 0.000300887 5 1 0.000036304 -0.000002188 -0.000008296 6 1 0.000576983 -0.000012429 0.000312914 7 1 0.000577073 0.000012419 0.000312946 8 1 0.000036350 0.000002203 -0.000008258 9 6 0.001955686 -0.000014056 0.000836691 10 1 -0.000058918 -0.000007161 0.000156447 11 1 0.000156803 0.000029779 -0.000173587 12 6 0.001956084 0.000014050 0.000836713 13 1 -0.000058800 0.000007148 0.000156403 14 1 0.000156865 -0.000029760 -0.000173508 15 6 -0.003531008 0.000006165 -0.002003161 16 1 -0.000299498 0.000001126 -0.000173909 17 6 -0.003530926 -0.000006358 -0.002003126 18 1 -0.000299525 -0.000001146 -0.000173941 19 8 -0.003178688 -0.000018245 -0.001392413 20 8 -0.003179617 0.000018173 -0.001393126 21 6 -0.001334966 0.000000057 0.000138414 22 1 0.000054681 -0.000000009 -0.000029597 23 1 -0.000146750 0.000000025 0.000178459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989359 RMS 0.001271532 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 = 0.004234798 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41109 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071441 0.730707 -0.669461 2 6 0 1.450796 1.419586 0.301280 3 6 0 1.450688 -1.419586 0.301350 4 6 0 2.071371 -0.730804 -0.669434 5 1 0 2.574663 1.223274 -1.497719 6 1 0 1.399544 2.507531 0.292641 7 1 0 1.399326 -2.507527 0.292752 8 1 0 2.574522 -1.223449 -1.497690 9 6 0 0.793525 -0.771271 1.483236 10 1 0 1.300063 -1.134883 2.402279 11 1 0 -0.251651 -1.146165 1.550415 12 6 0 0.793520 0.771381 1.483164 13 1 0 1.299954 1.135081 2.402228 14 1 0 -0.251666 1.146280 1.550197 15 6 0 -0.910530 -0.672296 -1.201268 16 1 0 -0.422805 -1.449910 -1.747259 17 6 0 -0.910594 0.672415 -1.201214 18 1 0 -0.422936 1.450120 -1.747133 19 8 0 -1.763960 1.165724 -0.197107 20 8 0 -1.763838 -1.165770 -0.197195 21 6 0 -2.404838 -0.000080 0.397156 22 1 0 -2.200408 -0.000110 1.474518 23 1 0 -3.464002 -0.000124 0.105877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439584 2.839172 0.000000 4 C 1.461511 2.439585 1.342420 0.000000 5 H 1.087137 2.130261 3.388905 2.181233 0.000000 6 H 2.129363 1.089186 3.927460 3.444380 2.497120 7 H 3.444380 3.927459 1.089186 2.129364 4.301869 8 H 2.181233 3.388906 2.130262 1.087137 2.446723 9 C 2.919436 2.574661 1.499677 2.503701 4.004592 10 H 3.675737 3.310926 2.125476 3.192745 4.732388 11 H 3.721190 3.322912 2.129057 3.239860 4.784706 12 C 2.503703 1.499677 2.574663 2.919442 3.501762 13 H 3.192801 2.125483 3.311002 3.675829 4.103930 14 H 3.239816 2.129053 3.322845 3.721117 4.157386 15 C 3.338171 3.494207 2.896835 3.029522 3.978397 16 H 3.483964 3.992606 2.776273 2.810647 4.024053 17 C 3.029635 2.896881 3.494255 3.338252 3.540957 18 H 2.810844 2.776293 3.992739 3.484168 3.016499 19 O 3.888786 3.263050 4.155268 4.304611 4.529741 20 O 4.304535 4.155288 3.262843 3.888577 5.120692 21 C 4.659269 4.109812 4.109654 4.659187 5.466496 22 H 4.835228 4.089415 4.089222 4.835136 5.756055 23 H 5.637055 5.119473 5.119303 5.636964 6.366609 6 7 8 9 10 6 H 0.000000 7 H 5.015058 0.000000 8 H 4.301868 2.497123 0.000000 9 C 3.540525 2.190623 3.501761 0.000000 10 H 4.210422 2.518752 4.103882 1.110601 0.000000 11 H 4.202135 2.482085 4.157423 1.112409 1.770203 12 C 2.190622 3.540525 4.004597 1.542652 2.176052 13 H 2.518708 4.210505 4.732499 2.176050 2.269964 14 H 2.482126 4.202052 4.784618 2.184928 2.887492 15 C 4.204701 3.306902 3.540794 3.181220 4.252794 16 H 4.810768 2.932636 3.016213 3.517969 4.504018 17 C 3.306962 4.204722 3.978471 3.492066 4.597662 18 H 2.932615 4.810897 4.024294 4.104831 5.183492 19 O 3.471032 4.872280 5.120751 3.621634 4.630102 20 O 4.872378 3.470729 4.529457 3.085382 4.018172 21 C 4.557670 4.557395 5.466360 3.464655 4.362865 22 H 4.543650 4.543324 5.755913 3.091667 3.794963 23 H 5.475153 5.474847 6.366453 4.540741 5.409016 11 12 13 14 15 11 H 0.000000 12 C 2.184923 0.000000 13 H 2.887412 1.110600 0.000000 14 H 2.292445 1.112411 1.770200 0.000000 15 C 2.868873 3.492014 4.597612 3.363314 0.000000 16 H 3.316053 4.104779 5.183466 4.200322 1.068019 17 C 3.363465 3.181145 4.252691 2.868623 1.344711 18 H 4.200459 3.517850 4.503864 3.315726 2.245076 19 O 3.268905 3.085373 4.018091 2.310949 2.261637 20 O 2.311110 3.621635 4.630090 3.268886 1.407059 21 C 2.698098 3.464688 4.362842 2.698109 2.289059 22 H 2.262047 3.091744 3.794976 2.262196 3.045563 23 H 3.703957 4.540775 5.408993 3.703971 2.946297 16 17 18 19 20 16 H 0.000000 17 C 2.245076 0.000000 18 H 2.900031 1.068018 0.000000 19 O 3.323133 1.407060 2.069253 0.000000 20 O 2.069252 2.261637 3.323132 2.331494 0.000000 21 C 3.260211 2.289061 3.260213 1.457042 1.457041 22 H 3.954951 3.045563 3.954947 2.084223 2.084222 23 H 3.845111 2.946301 3.845119 2.083541 2.083541 21 22 23 21 C 0.000000 22 H 1.096586 0.000000 23 H 1.098486 1.862753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727979 0.9560128 0.9131107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7759223750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000356 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525342589360E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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=6.07D-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 0.001087659 0.000029614 0.000328565 2 6 0.003473349 0.000074111 0.001695417 3 6 0.003473660 -0.000074109 0.001695594 4 6 0.001087845 -0.000029429 0.000328747 5 1 0.000047023 -0.000001754 0.000000112 6 1 0.000488399 -0.000015843 0.000259235 7 1 0.000488475 0.000015838 0.000259262 8 1 0.000047065 0.000001767 0.000000144 9 6 0.001845443 -0.000012458 0.000761238 10 1 -0.000025693 -0.000006189 0.000130497 11 1 0.000151487 0.000025712 -0.000133729 12 6 0.001845756 0.000012456 0.000761265 13 1 -0.000025597 0.000006178 0.000130464 14 1 0.000151535 -0.000025696 -0.000133664 15 6 -0.003106923 0.000004278 -0.001683037 16 1 -0.000266076 0.000001005 -0.000148770 17 6 -0.003106841 -0.000004454 -0.001683005 18 1 -0.000266094 -0.000001024 -0.000148795 19 8 -0.003021129 -0.000008127 -0.001327249 20 8 -0.003021960 0.000008057 -0.001327856 21 6 -0.001262607 0.000000053 0.000103006 22 1 0.000050232 -0.000000006 -0.000033449 23 1 -0.000135010 0.000000021 0.000166009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473660 RMS 0.001140664 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 = 0.004113486 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66876 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076206 0.730741 -0.668110 2 6 0 1.464629 1.419835 0.308015 3 6 0 1.464522 -1.419835 0.308085 4 6 0 2.076137 -0.730837 -0.668083 5 1 0 2.577416 1.223227 -1.497661 6 1 0 1.422289 2.508186 0.304661 7 1 0 1.422074 -2.508182 0.304773 8 1 0 2.577277 -1.223400 -1.497630 9 6 0 0.801206 -0.771262 1.486303 10 1 0 1.299928 -1.135424 2.409187 11 1 0 -0.245071 -1.145205 1.544517 12 6 0 0.801202 0.771372 1.486231 13 1 0 1.299824 1.135622 2.409133 14 1 0 -0.245083 1.145320 1.544302 15 6 0 -0.923022 -0.672269 -1.207893 16 1 0 -0.435414 -1.449818 -1.754094 17 6 0 -0.923086 0.672387 -1.207839 18 1 0 -0.435546 1.450026 -1.753970 19 8 0 -1.773397 1.165727 -0.201254 20 8 0 -1.773276 -1.165774 -0.201343 21 6 0 -2.410101 -0.000079 0.397527 22 1 0 -2.197898 -0.000111 1.473434 23 1 0 -3.471298 -0.000123 0.113848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.439691 2.839670 0.000000 4 C 1.461578 2.439692 1.342273 0.000000 5 H 1.087156 2.130121 3.388957 2.181248 0.000000 6 H 2.129131 1.089179 3.928250 3.444563 2.496758 7 H 3.444563 3.928249 1.089180 2.129132 4.301976 8 H 2.181249 3.388957 2.130121 1.087156 2.446627 9 C 2.919441 2.574762 1.499611 2.503690 4.004616 10 H 3.681703 3.312310 2.126643 3.199341 4.739058 11 H 3.715268 3.321361 2.127650 3.233467 4.778153 12 C 2.503691 1.499611 2.574764 2.919445 3.501817 13 H 3.199394 2.126649 3.312384 3.681792 4.111321 14 H 3.233423 2.127647 3.321295 3.715195 4.150435 15 C 3.354873 3.517920 2.925306 3.047914 3.991233 16 H 3.498919 4.012153 2.804147 2.829177 4.035848 17 C 3.048026 2.925351 3.517967 3.354954 3.555409 18 H 2.829374 2.804168 4.012286 3.499124 3.032338 19 O 3.902128 3.287664 4.174767 4.316688 4.540214 20 O 4.316613 4.174788 3.287462 3.901923 5.129940 21 C 4.668686 4.127675 4.127519 4.668604 5.473896 22 H 4.836147 4.097384 4.097192 4.836056 5.755657 23 H 5.649816 5.139782 5.139615 5.649726 6.378126 6 7 8 9 10 6 H 0.000000 7 H 5.016368 0.000000 8 H 4.301975 2.496761 0.000000 9 C 3.540734 2.190521 3.501816 0.000000 10 H 4.209501 2.515540 4.111274 1.110429 0.000000 11 H 4.202927 2.484763 4.150472 1.112617 1.770529 12 C 2.190520 3.540735 4.004620 1.542634 2.176338 13 H 2.515499 4.209583 4.739164 2.176337 2.271046 14 H 2.484803 4.202847 4.778065 2.184346 2.887365 15 C 4.231265 3.340391 3.555248 3.200227 4.270748 16 H 4.832735 2.968052 3.032053 3.534097 4.521412 17 C 3.340449 4.231287 3.991307 3.509374 4.614418 18 H 2.968032 4.832866 4.036090 4.118622 5.198875 19 O 3.502935 4.895376 5.129998 3.637080 4.642739 20 O 4.895473 3.502639 4.539933 3.103505 4.032416 21 C 4.581182 4.580911 5.473762 3.477448 4.370366 22 H 4.556681 4.556357 5.755515 3.096686 3.794649 23 H 5.502292 5.501991 6.377972 4.553304 5.414988 11 12 13 14 15 11 H 0.000000 12 C 2.184342 0.000000 13 H 2.887288 1.110428 0.000000 14 H 2.290524 1.112619 1.770527 0.000000 15 C 2.873856 3.509324 4.614368 3.367167 0.000000 16 H 3.318111 4.118569 5.198847 4.201236 1.068026 17 C 3.367315 3.200153 4.270644 2.873610 1.344657 18 H 4.201372 3.533980 4.521260 3.317789 2.244988 19 O 3.274737 3.103494 4.032333 2.320156 2.261568 20 O 2.320315 3.637084 4.642731 3.274722 1.406990 21 C 2.704488 3.477482 4.370346 2.704503 2.289239 22 H 2.264913 3.096765 3.794665 2.265065 3.044113 23 H 3.710333 4.553339 5.414966 3.710351 2.948303 16 17 18 19 20 16 H 0.000000 17 C 2.244988 0.000000 18 H 2.899844 1.068025 0.000000 19 O 3.323039 1.406992 2.069202 0.000000 20 O 2.069201 2.261569 3.323038 2.331501 0.000000 21 C 3.260460 2.289241 3.260462 1.457064 1.457063 22 H 3.952839 3.044113 3.952837 2.084216 2.084215 23 H 3.848041 2.948307 3.848047 2.083595 2.083595 21 22 23 21 C 0.000000 22 H 1.096634 0.000000 23 H 1.098460 1.862799 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694728 0.9476331 0.9062645 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2411467335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532175791040E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001104080 0.000023312 0.000347487 2 6 0.003009228 0.000047273 0.001423048 3 6 0.003009489 -0.000047261 0.001423189 4 6 0.001104248 -0.000023156 0.000347638 5 1 0.000056838 -0.000001429 0.000007189 6 1 0.000409368 -0.000016394 0.000211823 7 1 0.000409431 0.000016392 0.000211844 8 1 0.000056873 0.000001441 0.000007215 9 6 0.001725806 -0.000010722 0.000684406 10 1 0.000001198 -0.000005279 0.000108293 11 1 0.000143853 0.000021841 -0.000099871 12 6 0.001726042 0.000010723 0.000684429 13 1 0.000001272 0.000005272 0.000108269 14 1 0.000143888 -0.000021830 -0.000099821 15 6 -0.002729507 0.000002893 -0.001405870 16 1 -0.000234948 0.000000855 -0.000125679 17 6 -0.002729417 -0.000003054 -0.001405837 18 1 -0.000234959 -0.000000872 -0.000125697 19 8 -0.002848439 -0.000001442 -0.001243852 20 8 -0.002849177 0.000001378 -0.001244366 21 6 -0.001195076 0.000000046 0.000070694 22 1 0.000043446 -0.000000004 -0.000036378 23 1 -0.000123538 0.000000018 0.000151848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009489 RMS 0.001021917 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 = 0.003916654 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92643 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081622 0.730768 -0.666498 2 6 0 1.478100 1.420011 0.314351 3 6 0 1.477994 -1.420011 0.314422 4 6 0 2.081554 -0.730862 -0.666471 5 1 0 2.581033 1.223184 -1.497198 6 1 0 1.443680 2.508635 0.315659 7 1 0 1.443468 -2.508632 0.315772 8 1 0 2.580896 -1.223357 -1.497166 9 6 0 0.809256 -0.771256 1.489393 10 1 0 1.301043 -1.135925 2.415609 11 1 0 -0.237959 -1.144277 1.539612 12 6 0 0.809254 0.771366 1.489321 13 1 0 1.300942 1.136122 2.415554 14 1 0 -0.237969 1.144392 1.539399 15 6 0 -0.935377 -0.672248 -1.214105 16 1 0 -0.447917 -1.449729 -1.760550 17 6 0 -0.935440 0.672365 -1.214051 18 1 0 -0.448050 1.449937 -1.760426 19 8 0 -1.783373 1.165750 -0.205599 20 8 0 -1.783255 -1.165797 -0.205690 21 6 0 -2.415713 -0.000079 0.397793 22 1 0 -2.195503 -0.000111 1.472143 23 1 0 -3.478942 -0.000122 0.121961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439758 2.840022 0.000000 4 C 1.461630 2.439759 1.342148 0.000000 5 H 1.087174 2.130003 3.388974 2.181257 0.000000 6 H 2.128947 1.089169 3.928797 3.444678 2.496479 7 H 3.444678 3.928796 1.089169 2.128948 4.302019 8 H 2.181258 3.388974 2.130003 1.087174 2.446541 9 C 2.919393 2.574826 1.499550 2.503622 4.004586 10 H 3.686900 3.313524 2.127676 3.205072 4.744874 11 H 3.709875 3.319894 2.126409 3.227670 4.772190 12 C 2.503623 1.499550 2.574828 2.919397 3.501805 13 H 3.205124 2.127682 3.313596 3.686985 4.117747 14 H 3.227626 2.126406 3.319829 3.709802 4.144141 15 C 3.372033 3.540988 2.952948 3.066792 4.004740 16 H 3.514269 4.031149 2.831170 2.848158 4.048254 17 C 3.066902 2.952992 3.541035 3.372113 3.570597 18 H 2.848354 2.831192 4.031283 3.514473 3.048942 19 O 3.916609 3.312431 4.194413 4.329804 4.551875 20 O 4.329732 4.194435 3.312233 3.916406 5.140256 21 C 4.678982 4.145527 4.145372 4.678900 5.482229 22 H 4.837538 4.105190 4.104999 4.837446 5.755757 23 H 5.663545 5.160044 5.159878 5.663455 6.390732 6 7 8 9 10 6 H 0.000000 7 H 5.017268 0.000000 8 H 4.302018 2.496481 0.000000 9 C 3.540881 2.190454 3.501804 0.000000 10 H 4.208676 2.512753 4.117702 1.110276 0.000000 11 H 4.203539 2.487257 4.144179 1.112801 1.770866 12 C 2.190453 3.540881 4.004590 1.542622 2.176609 13 H 2.512713 4.208756 4.744976 2.176607 2.272046 14 H 2.487297 4.203461 4.772102 2.183779 2.887238 15 C 4.256537 3.372201 3.570437 3.219076 4.288519 16 H 4.853600 3.001621 3.048660 3.550062 4.538462 17 C 3.372257 4.256560 4.004814 3.526559 4.631004 18 H 3.001602 4.853732 4.048496 4.132293 5.213950 19 O 3.533967 4.917867 5.140313 3.653316 4.656400 20 O 4.917964 3.533677 4.551597 3.122513 4.047839 21 C 4.603836 4.603569 5.482096 3.490950 4.379041 22 H 4.568908 4.568587 5.755616 3.102184 3.795529 23 H 5.528435 5.528138 6.390580 4.566527 5.422097 11 12 13 14 15 11 H 0.000000 12 C 2.183775 0.000000 13 H 2.887163 1.110275 0.000000 14 H 2.288669 1.112803 1.770865 0.000000 15 C 2.879612 3.526509 4.630955 3.371698 0.000000 16 H 3.320911 4.132240 5.213921 4.202762 1.068034 17 C 3.371843 3.219002 4.288415 2.879369 1.344612 18 H 4.202896 3.549947 4.538310 3.320594 2.244910 19 O 3.281812 3.122500 4.047755 2.331041 2.261508 20 O 2.331198 3.653323 4.656396 3.281802 1.406908 21 C 2.712112 3.490984 4.379022 2.712130 2.289415 22 H 2.268402 3.102263 3.795547 2.268557 3.042305 23 H 3.717903 4.566562 5.422076 3.717923 2.950686 16 17 18 19 20 16 H 0.000000 17 C 2.244910 0.000000 18 H 2.899667 1.068033 0.000000 19 O 3.322957 1.406909 2.069139 0.000000 20 O 2.069138 2.261508 3.322957 2.331547 0.000000 21 C 3.260697 2.289416 3.260699 1.457084 1.457083 22 H 3.950412 3.042305 3.950410 2.084203 2.084202 23 H 3.851275 2.950689 3.851280 2.083628 2.083628 21 22 23 21 C 0.000000 22 H 1.096686 0.000000 23 H 1.098426 1.862850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664708 0.9391621 0.8992403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7013871102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538242258365E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-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 0.001113452 0.000017609 0.000357278 2 6 0.002595777 0.000029593 0.001183235 3 6 0.002595995 -0.000029574 0.001183346 4 6 0.001113596 -0.000017477 0.000357398 5 1 0.000065483 -0.000001157 0.000012954 6 1 0.000340026 -0.000015014 0.000170702 7 1 0.000340077 0.000015014 0.000170719 8 1 0.000065513 0.000001168 0.000012975 9 6 0.001598623 -0.000008914 0.000606882 10 1 0.000021911 -0.000004431 0.000089362 11 1 0.000134490 0.000018220 -0.000071969 12 6 0.001598786 0.000008917 0.000606895 13 1 0.000021965 0.000004428 0.000089344 14 1 0.000134515 -0.000018214 -0.000071932 15 6 -0.002394261 0.000001872 -0.001166359 16 1 -0.000206357 0.000000693 -0.000104820 17 6 -0.002394168 -0.000002019 -0.001166320 18 1 -0.000206360 -0.000000709 -0.000104832 19 8 -0.002664135 0.000002463 -0.001146747 20 8 -0.002664786 -0.000002520 -0.001147175 21 6 -0.001132300 0.000000040 0.000041027 22 1 0.000034795 -0.000000004 -0.000038273 23 1 -0.000112639 0.000000017 0.000136312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664786 RMS 0.000914193 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 = 0.003670320 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18410 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087739 0.730788 -0.664628 2 6 0 1.491179 1.420133 0.320257 3 6 0 1.491074 -1.420133 0.320328 4 6 0 2.087672 -0.730882 -0.664599 5 1 0 2.585607 1.223145 -1.496310 6 1 0 1.463647 2.508929 0.325588 7 1 0 1.463438 -2.508926 0.325703 8 1 0 2.585471 -1.223317 -1.496277 9 6 0 0.817621 -0.771253 1.492462 10 1 0 1.303351 -1.136377 2.421532 11 1 0 -0.230390 -1.143391 1.535666 12 6 0 0.817619 0.771363 1.492390 13 1 0 1.303252 1.136574 2.421475 14 1 0 -0.230398 1.143506 1.535456 15 6 0 -0.947587 -0.672230 -1.219891 16 1 0 -0.460264 -1.449647 -1.766569 17 6 0 -0.947650 0.672346 -1.219837 18 1 0 -0.460396 1.449854 -1.766446 19 8 0 -1.793846 1.165787 -0.210084 20 8 0 -1.793731 -1.165834 -0.210177 21 6 0 -2.421708 -0.000079 0.397937 22 1 0 -2.193398 -0.000111 1.470650 23 1 0 -3.486930 -0.000121 0.130061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439796 2.840266 0.000000 4 C 1.461670 2.439797 1.342042 0.000000 5 H 1.087191 2.129904 3.388966 2.181262 0.000000 6 H 2.128803 1.089157 3.929161 3.444743 2.496267 7 H 3.444743 3.929161 1.089157 2.128804 4.302017 8 H 2.181262 3.388967 2.129904 1.087191 2.446462 9 C 2.919309 2.574863 1.499495 2.503512 4.004517 10 H 3.691334 3.314571 2.128571 3.209952 4.749843 11 H 3.705072 3.318535 2.125341 3.222537 4.766887 12 C 2.503513 1.499494 2.574865 2.919311 3.501745 13 H 3.210002 2.128577 3.314641 3.691417 4.123223 14 H 3.222493 2.125337 3.318471 3.704999 4.138578 15 C 3.389687 3.563372 2.979715 3.086192 4.018994 16 H 3.529998 4.049520 2.857224 2.867566 4.061303 17 C 3.086301 2.979758 3.563419 3.389766 3.586603 18 H 2.867761 2.857247 4.049653 3.530202 3.066350 19 O 3.932243 3.337266 4.214146 4.343975 4.564787 20 O 4.343905 4.214169 3.337072 3.932044 5.151695 21 C 4.690237 4.163379 4.163226 4.690156 5.491598 22 H 4.839602 4.112980 4.112790 4.839511 5.756569 23 H 5.678265 5.180238 5.180074 5.678176 6.404465 6 7 8 9 10 6 H 0.000000 7 H 5.017855 0.000000 8 H 4.302016 2.496269 0.000000 9 C 3.540980 2.190414 3.501745 0.000000 10 H 4.207960 2.510382 4.123180 1.110144 0.000000 11 H 4.203985 2.489529 4.138616 1.112960 1.771205 12 C 2.190414 3.540980 4.004520 1.542617 2.176859 13 H 2.510344 4.208039 4.749942 2.176857 2.272951 14 H 2.489568 4.203908 4.766799 2.183230 2.887106 15 C 4.280459 3.402257 3.586444 3.237688 4.306056 16 H 4.873282 3.033200 3.066070 3.565738 4.555070 17 C 3.402312 4.280483 4.019067 3.543547 4.647370 18 H 3.033182 4.873414 4.061544 4.145736 5.228628 19 O 3.564020 4.939685 5.151751 3.670225 4.670973 20 O 4.939782 3.563736 4.564512 3.142265 4.064317 21 C 4.625618 4.625354 5.491466 3.505132 4.388870 22 H 4.580439 4.580121 5.756429 3.108274 3.797700 23 H 5.553537 5.553245 6.404314 4.580386 5.430350 11 12 13 14 15 11 H 0.000000 12 C 2.183227 0.000000 13 H 2.887032 1.110143 0.000000 14 H 2.286897 1.112962 1.771204 0.000000 15 C 2.886081 3.543499 4.647321 3.376862 0.000000 16 H 3.324363 4.145683 5.228598 4.204836 1.068043 17 C 3.377005 3.237615 4.305952 2.885841 1.344576 18 H 4.204969 3.565625 4.554919 3.324049 2.244842 19 O 3.290037 3.142251 4.064231 2.343454 2.261454 20 O 2.343610 3.670234 4.670972 3.290030 1.406815 21 C 2.720931 3.505166 4.388852 2.720951 2.289583 22 H 2.272601 3.108354 3.797720 2.272757 3.040198 23 H 3.726640 4.580422 5.430331 3.726663 2.953365 16 17 18 19 20 16 H 0.000000 17 C 2.244842 0.000000 18 H 2.899501 1.068043 0.000000 19 O 3.322888 1.406817 2.069069 0.000000 20 O 2.069068 2.261454 3.322887 2.331621 0.000000 21 C 3.260920 2.289584 3.260921 1.457101 1.457101 22 H 3.947720 3.040198 3.947719 2.084185 2.084184 23 H 3.854742 2.953368 3.854747 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096740 0.000000 23 H 1.098387 1.862902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638045 0.9306218 0.8920523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1577184970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543623546625E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-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=8.77D-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 0.001113760 0.000012565 0.000358425 2 6 0.002231721 0.000018461 0.000974752 3 6 0.002231903 -0.000018437 0.000974838 4 6 0.001113875 -0.000012453 0.000358517 5 1 0.000072699 -0.000000922 0.000017449 6 1 0.000280259 -0.000012545 0.000135698 7 1 0.000280300 0.000012546 0.000135712 8 1 0.000072723 0.000000931 0.000017464 9 6 0.001466177 -0.000007150 0.000529486 10 1 0.000036768 -0.000003649 0.000073251 11 1 0.000123985 0.000014905 -0.000049848 12 6 0.001466280 0.000007155 0.000529489 13 1 0.000036804 0.000003648 0.000073237 14 1 0.000124000 -0.000014903 -0.000049823 15 6 -0.002096900 0.000001107 -0.000959719 16 1 -0.000180386 0.000000536 -0.000086232 17 6 -0.002096790 -0.000001240 -0.000959671 18 1 -0.000180386 -0.000000550 -0.000086241 19 8 -0.002472143 0.000004281 -0.001040465 20 8 -0.002472715 -0.000004332 -0.001040821 21 6 -0.001074120 0.000000034 0.000013747 22 1 0.000024794 -0.000000003 -0.000039048 23 1 -0.000102607 0.000000015 0.000119801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472715 RMS 0.000816544 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 = 0.003411176 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44177 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094593 0.730803 -0.662507 2 6 0 1.503856 1.420217 0.325711 3 6 0 1.503753 -1.420217 0.325783 4 6 0 2.094526 -0.730897 -0.662479 5 1 0 2.591213 1.223109 -1.494987 6 1 0 1.482173 2.509109 0.334436 7 1 0 1.481966 -2.509107 0.334551 8 1 0 2.591079 -1.223281 -1.494952 9 6 0 0.826229 -0.771253 1.495459 10 1 0 1.306746 -1.136776 2.426947 11 1 0 -0.222451 -1.142555 1.532599 12 6 0 0.826228 0.771363 1.495387 13 1 0 1.306650 1.136972 2.426889 14 1 0 -0.222458 1.142670 1.532390 15 6 0 -0.959642 -0.672216 -1.225235 16 1 0 -0.472410 -1.449571 -1.772101 17 6 0 -0.959704 0.672332 -1.225180 18 1 0 -0.472542 1.449777 -1.771978 19 8 0 -1.804764 1.165834 -0.214643 20 8 0 -1.804651 -1.165881 -0.214737 21 6 0 -2.428128 -0.000079 0.397937 22 1 0 -2.191778 -0.000111 1.468963 23 1 0 -3.495263 -0.000120 0.137975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439814 2.840433 0.000000 4 C 1.461699 2.439815 1.341952 0.000000 5 H 1.087207 2.129821 3.388944 2.181262 0.000000 6 H 2.128691 1.089144 3.929395 3.444772 2.496108 7 H 3.444772 3.929395 1.089144 2.128692 4.301985 8 H 2.181263 3.388945 2.129821 1.087207 2.446390 9 C 2.919201 2.574884 1.499445 2.503378 4.004424 10 H 3.695034 3.315457 2.129329 3.214014 4.753995 11 H 3.700899 3.317305 2.124448 3.218107 4.762284 12 C 2.503378 1.499445 2.574885 2.919203 3.501654 13 H 3.214062 2.129334 3.315526 3.695115 4.127787 14 H 3.218063 2.124445 3.317241 3.700826 4.133790 15 C 3.407855 3.585043 3.005574 3.106136 4.034054 16 H 3.546087 4.067201 2.882220 2.887371 4.075021 17 C 3.106244 3.005616 3.585089 3.407933 3.603493 18 H 2.887564 2.882243 4.067334 3.546289 3.084590 19 O 3.949027 3.362092 4.233910 4.359198 4.578993 20 O 4.359129 4.233935 3.361902 3.948831 5.164294 21 C 4.702524 4.181262 4.181110 4.702443 5.502102 22 H 4.842558 4.120931 4.120741 4.842468 5.758322 23 H 5.693988 5.200365 5.200202 5.693900 6.419349 6 7 8 9 10 6 H 0.000000 7 H 5.018217 0.000000 8 H 4.301984 2.496109 0.000000 9 C 3.541047 2.190397 3.501654 0.000000 10 H 4.207357 2.508409 4.127746 1.110033 0.000000 11 H 4.204282 2.491550 4.133828 1.113092 1.771534 12 C 2.190396 3.541048 4.004426 1.542615 2.177084 13 H 2.508371 4.207435 4.754092 2.177082 2.273748 14 H 2.491589 4.204207 4.762196 2.182707 2.886966 15 C 4.303007 3.430532 3.603337 3.255967 4.323282 16 H 4.891732 3.062708 3.084312 3.580995 4.571131 17 C 3.430586 4.303030 4.034127 3.560249 4.663443 18 H 3.062691 4.891864 4.075261 4.158837 5.242813 19 O 3.593025 4.960786 5.164348 3.687666 4.686310 20 O 4.960883 3.592747 4.578721 3.162599 4.081682 21 C 4.646559 4.646297 5.501971 3.519958 4.399800 22 H 4.591433 4.591116 5.758182 3.115081 3.801238 23 H 5.577607 5.577317 6.419200 4.594856 5.439730 11 12 13 14 15 11 H 0.000000 12 C 2.182703 0.000000 13 H 2.886892 1.110032 0.000000 14 H 2.285225 1.113095 1.771533 0.000000 15 C 2.893151 3.560202 4.663395 3.382565 0.000000 16 H 3.328330 4.158784 5.242783 4.207356 1.068053 17 C 3.382707 3.255894 4.323177 2.892912 1.344548 18 H 4.207489 3.580883 4.570979 3.328018 2.244783 19 O 3.299277 3.162582 4.081595 2.357191 2.261406 20 O 2.357347 3.687677 4.686311 3.299272 1.406717 21 C 2.730883 3.519992 4.399783 2.730904 2.289740 22 H 2.277603 3.115161 3.801260 2.277761 3.037859 23 H 3.736500 4.594892 5.439712 3.736524 2.956253 16 17 18 19 20 16 H 0.000000 17 C 2.244783 0.000000 18 H 2.899349 1.068053 0.000000 19 O 3.322828 1.406718 2.068994 0.000000 20 O 2.068992 2.261406 3.322828 2.331715 0.000000 21 C 3.261124 2.289741 3.261124 1.457116 1.457116 22 H 3.944827 3.037860 3.944826 2.084163 2.084162 23 H 3.858360 2.956255 3.858363 2.083644 2.083644 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098343 1.862955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614884 0.9220367 0.8847182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6114926577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.548393928250E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-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 0.001103711 0.000008308 0.000351889 2 6 0.001915078 0.000011810 0.000795877 3 6 0.001915225 -0.000011784 0.000795941 4 6 0.001103799 -0.000008213 0.000351953 5 1 0.000078294 -0.000000716 0.000020751 6 1 0.000229714 -0.000009687 0.000106483 7 1 0.000229745 0.000009690 0.000106492 8 1 0.000078312 0.000000724 0.000020761 9 6 0.001331032 -0.000005554 0.000453123 10 1 0.000046265 -0.000002932 0.000059548 11 1 0.000112867 0.000011955 -0.000033165 12 6 0.001331078 0.000005561 0.000453112 13 1 0.000046285 0.000002935 0.000059537 14 1 0.000112876 -0.000011957 -0.000033152 15 6 -0.001833403 0.000000527 -0.000781681 16 1 -0.000156998 0.000000392 -0.000069841 17 6 -0.001833297 -0.000000650 -0.000781638 18 1 -0.000156991 -0.000000406 -0.000069844 19 8 -0.002276552 0.000004671 -0.000929342 20 8 -0.002277054 -0.000004714 -0.000929643 21 6 -0.001020295 0.000000030 -0.000011264 22 1 0.000013986 -0.000000002 -0.000038662 23 1 -0.000093676 0.000000013 0.000102764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277054 RMS 0.000728144 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 = 0.003174563 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69944 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102204 0.730814 -0.660155 2 6 0 1.516138 1.420274 0.330704 3 6 0 1.516036 -1.420274 0.330776 4 6 0 2.102138 -0.730907 -0.660126 5 1 0 2.597908 1.223077 -1.493227 6 1 0 1.499299 2.509214 0.342220 7 1 0 1.499095 -2.509212 0.342336 8 1 0 2.597775 -1.223248 -1.493192 9 6 0 0.835003 -0.771254 1.498325 10 1 0 1.311078 -1.137119 2.431850 11 1 0 -0.214237 -1.141777 1.530280 12 6 0 0.835002 0.771364 1.498253 13 1 0 1.310982 1.137316 2.431791 14 1 0 -0.214244 1.141892 1.530070 15 6 0 -0.971529 -0.672205 -1.230117 16 1 0 -0.484313 -1.449504 -1.777098 17 6 0 -0.971591 0.672320 -1.230062 18 1 0 -0.484444 1.449708 -1.776976 19 8 0 -1.816067 1.165885 -0.219206 20 8 0 -1.815957 -1.165932 -0.219302 21 6 0 -2.435013 -0.000078 0.397772 22 1 0 -2.190856 -0.000111 1.467098 23 1 0 -3.503946 -0.000119 0.145511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439819 2.840548 0.000000 4 C 1.461721 2.439820 1.341875 0.000000 5 H 1.087223 2.129750 3.388914 2.181261 0.000000 6 H 2.128604 1.089131 3.929540 3.444778 2.495988 7 H 3.444778 3.929540 1.089131 2.128605 4.301937 8 H 2.181261 3.388915 2.129751 1.087223 2.446325 9 C 2.919083 2.574894 1.499401 2.503232 4.004320 10 H 3.698047 3.316191 2.129952 3.217313 4.757382 11 H 3.697364 3.316216 2.123726 3.214387 4.758391 12 C 2.503233 1.499401 2.574896 2.919085 3.501548 13 H 3.217360 2.129958 3.316259 3.698126 4.131501 14 H 3.214343 2.123723 3.316152 3.697291 4.129784 15 C 3.426537 3.605984 3.030507 3.126622 4.049963 16 H 3.562502 4.084147 2.906094 2.907531 4.089420 17 C 3.126728 3.030548 3.606029 3.426614 3.621313 18 H 2.907722 2.906116 4.084279 3.562702 3.103670 19 O 3.966935 3.386843 4.253658 4.375450 4.594515 20 O 4.375384 4.253684 3.386657 3.966742 5.178074 21 C 4.715904 4.199226 4.199075 4.715824 5.513826 22 H 4.846630 4.129249 4.129060 4.846539 5.761247 23 H 5.710717 5.220447 5.220286 5.710629 6.435394 6 7 8 9 10 6 H 0.000000 7 H 5.018426 0.000000 8 H 4.301937 2.495989 0.000000 9 C 3.541093 2.190395 3.501548 0.000000 10 H 4.206866 2.506802 4.131460 1.109943 0.000000 11 H 4.204453 2.493310 4.129822 1.113200 1.771846 12 C 2.190394 3.541093 4.004322 1.542618 2.177282 13 H 2.506765 4.206943 4.757477 2.177281 2.274435 14 H 2.493349 4.204378 4.758303 2.182213 2.886815 15 C 4.324195 3.457048 3.621158 3.273800 4.340097 16 H 4.908938 3.090127 3.103394 3.595694 4.586530 17 C 3.457101 4.324218 4.050035 3.576560 4.679128 18 H 3.090110 4.909069 4.089658 4.171476 5.256405 19 O 3.620965 4.981161 5.178126 3.705482 4.702229 20 O 4.981258 3.620691 4.594247 3.183332 4.099730 21 C 4.666739 4.666479 5.513696 3.535383 4.411750 22 H 4.602098 4.601784 5.761108 3.122733 3.806189 23 H 5.600706 5.600420 6.435246 4.609907 5.450190 11 12 13 14 15 11 H 0.000000 12 C 2.182209 0.000000 13 H 2.886742 1.109942 0.000000 14 H 2.283668 1.113202 1.771845 0.000000 15 C 2.900651 3.576514 4.679080 3.388667 0.000000 16 H 3.332624 4.171423 5.256374 4.210182 1.068064 17 C 3.388807 3.273727 4.339991 2.900414 1.344525 18 H 4.210314 3.595583 4.586378 3.332314 2.244732 19 O 3.309360 3.183313 4.099639 2.372000 2.261362 20 O 2.372156 3.705495 4.702233 3.309356 1.406617 21 C 2.741878 3.535418 4.411732 2.741900 2.289882 22 H 2.283509 3.122813 3.806211 2.283666 3.035364 23 H 3.747419 4.609942 5.450172 3.747444 2.959255 16 17 18 19 20 16 H 0.000000 17 C 2.244732 0.000000 18 H 2.899212 1.068064 0.000000 19 O 3.322778 1.406618 2.068918 0.000000 20 O 2.068917 2.261362 3.322777 2.331817 0.000000 21 C 3.261307 2.289883 3.261308 1.457129 1.457129 22 H 3.941806 3.035365 3.941806 2.084139 2.084138 23 H 3.862037 2.959257 3.862040 2.083632 2.083631 21 22 23 21 C 0.000000 22 H 1.096846 0.000000 23 H 1.098296 1.863007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595394 0.9134325 0.8772581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0642855002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.552620596688E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-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 0.001082894 0.000004909 0.000338942 2 6 0.001643057 0.000008030 0.000644374 3 6 0.001643172 -0.000008002 0.000644416 4 6 0.001082954 -0.000004829 0.000338983 5 1 0.000082172 -0.000000546 0.000022983 6 1 0.000187783 -0.000006949 0.000082572 7 1 0.000187806 0.000006952 0.000082578 8 1 0.000082184 0.000000553 0.000022989 9 6 0.001195820 -0.000004216 0.000378763 10 1 0.000051052 -0.000002278 0.000047901 11 1 0.000101585 0.000009413 -0.000021417 12 6 0.001195819 0.000004225 0.000378736 13 1 0.000051056 0.000002283 0.000047892 14 1 0.000101587 -0.000009419 -0.000021416 15 6 -0.001600058 0.000000087 -0.000628466 16 1 -0.000136075 0.000000267 -0.000055505 17 6 -0.001599956 -0.000000199 -0.000628424 18 1 -0.000136065 -0.000000280 -0.000055506 19 8 -0.002081403 0.000004210 -0.000817342 20 8 -0.002081845 -0.000004248 -0.000817593 21 6 -0.000970453 0.000000026 -0.000033992 22 1 0.000002906 -0.000000002 -0.000037139 23 1 -0.000085992 0.000000012 0.000085670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081845 RMS 0.000648274 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 = 0.002977479 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95711 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110580 0.730822 -0.657596 2 6 0 1.528052 1.420315 0.335236 3 6 0 1.527950 -1.420314 0.335308 4 6 0 2.110514 -0.730914 -0.657567 5 1 0 2.605725 1.223048 -1.491042 6 1 0 1.515124 2.509271 0.348992 7 1 0 1.514921 -2.509269 0.349108 8 1 0 2.605593 -1.223219 -1.491006 9 6 0 0.843856 -0.771256 1.500996 10 1 0 1.316153 -1.137407 2.436243 11 1 0 -0.205852 -1.141060 1.528530 12 6 0 0.843854 0.771366 1.500924 13 1 0 1.316056 1.137604 2.436183 14 1 0 -0.205859 1.141174 1.528321 15 6 0 -0.983232 -0.672197 -1.234512 16 1 0 -0.495934 -1.449444 -1.781515 17 6 0 -0.983292 0.672311 -1.234457 18 1 0 -0.496064 1.449648 -1.781393 19 8 0 -1.827695 1.165936 -0.223707 20 8 0 -1.827587 -1.165984 -0.223804 21 6 0 -2.442412 -0.000078 0.397416 22 1 0 -2.190853 -0.000111 1.465074 23 1 0 -3.512995 -0.000118 0.152472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 2.840629 0.000000 4 C 1.461736 2.439817 1.341810 0.000000 5 H 1.087239 2.129691 3.388882 2.181257 0.000000 6 H 2.128536 1.089119 3.929630 3.444771 2.495898 7 H 3.444771 3.929630 1.089120 2.128537 4.301882 8 H 2.181258 3.388882 2.129691 1.087239 2.446267 9 C 2.918963 2.574899 1.499364 2.503087 4.004214 10 H 3.700437 3.316787 2.130452 3.219923 4.760075 11 H 3.694448 3.315271 2.123166 3.211354 4.755186 12 C 2.503087 1.499363 2.574901 2.918965 3.501438 13 H 3.219970 2.130457 3.316855 3.700515 4.134446 14 H 3.211309 2.123162 3.315207 3.694374 4.126531 15 C 3.445717 3.626191 3.054513 3.147630 4.066740 16 H 3.579199 4.100325 2.928804 2.927988 4.104495 17 C 3.147735 3.054553 3.626235 3.445792 3.640082 18 H 2.928177 2.928826 4.100456 3.579397 3.123580 19 O 3.985924 3.411475 4.273352 4.392694 4.611357 20 O 4.392630 4.273380 3.411292 3.985734 5.193036 21 C 4.730433 4.217341 4.217191 4.730353 5.526844 22 H 4.852042 4.138164 4.137975 4.851951 5.765579 23 H 5.728444 5.240533 5.240373 5.728357 6.452597 6 7 8 9 10 6 H 0.000000 7 H 5.018539 0.000000 8 H 4.301882 2.495899 0.000000 9 C 3.541126 2.190403 3.501438 0.000000 10 H 4.206479 2.505524 4.134406 1.109873 0.000000 11 H 4.204520 2.494813 4.126570 1.113283 1.772133 12 C 2.190402 3.541127 4.004215 1.542623 2.177453 13 H 2.505487 4.206556 4.760169 2.177452 2.275011 14 H 2.494852 4.204445 4.755097 2.181751 2.886654 15 C 4.344076 3.481875 3.639928 3.291059 4.356379 16 H 4.924920 3.115496 3.123306 3.609689 4.601142 17 C 3.481927 4.344099 4.066810 3.592361 4.694312 18 H 3.115480 4.925049 4.104731 4.183525 5.269292 19 O 3.647871 5.000832 5.193086 3.723506 4.718527 20 O 5.000930 3.647602 4.611091 3.204270 4.118223 21 C 4.686284 4.686027 5.526714 3.551360 4.424606 22 H 4.612689 4.612375 5.765440 3.131359 3.812571 23 H 5.622955 5.622672 6.452450 4.625507 5.461657 11 12 13 14 15 11 H 0.000000 12 C 2.181747 0.000000 13 H 2.886581 1.109872 0.000000 14 H 2.282234 1.113286 1.772132 0.000000 15 C 2.908360 3.592315 4.694264 3.394977 0.000000 16 H 3.337012 4.183472 5.269260 4.213129 1.068075 17 C 3.395118 3.290985 4.356271 2.908123 1.344508 18 H 4.213263 3.609578 4.600989 3.336702 2.244690 19 O 3.320081 3.204248 4.118129 2.387586 2.261322 20 O 2.387743 3.723521 4.718531 3.320078 1.406518 21 C 2.753808 3.551394 4.424588 2.753829 2.290009 22 H 2.290419 3.131439 3.812593 2.290575 3.032790 23 H 3.759319 4.625542 5.461637 3.759343 2.962282 16 17 18 19 20 16 H 0.000000 17 C 2.244690 0.000000 18 H 2.899092 1.068074 0.000000 19 O 3.322735 1.406519 2.068845 0.000000 20 O 2.068844 2.261322 3.322734 2.331920 0.000000 21 C 3.261469 2.290010 3.261469 1.457141 1.457141 22 H 3.938738 3.032791 3.938738 2.084114 2.084113 23 H 3.865683 2.962283 3.865685 2.083609 2.083609 21 22 23 21 C 0.000000 22 H 1.096893 0.000000 23 H 1.098247 1.863058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579767 0.9048354 0.8696931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5178376317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000475 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556364055885E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-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 0.001051832 0.000002400 0.000321028 2 6 0.001411982 0.000005943 0.000517575 3 6 0.001412067 -0.000005913 0.000517600 4 6 0.001051867 -0.000002331 0.000321047 5 1 0.000084352 -0.000000411 0.000024299 6 1 0.000153652 -0.000004644 0.000063382 7 1 0.000153668 0.000004646 0.000063385 8 1 0.000084358 0.000000418 0.000024301 9 6 0.001063081 -0.000003173 0.000307377 10 1 0.000051899 -0.000001709 0.000038010 11 1 0.000090483 0.000007297 -0.000013961 12 6 0.001063033 0.000003182 0.000307336 13 1 0.000051891 0.000001717 0.000038002 14 1 0.000090482 -0.000007306 -0.000013969 15 6 -0.001393497 -0.000000249 -0.000496723 16 1 -0.000117433 0.000000167 -0.000043033 17 6 -0.001393392 0.000000145 -0.000496681 18 1 -0.000117421 -0.000000179 -0.000043031 19 8 -0.001890445 0.000003362 -0.000707906 20 8 -0.001890832 -0.000003394 -0.000708117 21 6 -0.000924092 0.000000024 -0.000054320 22 1 -0.000007948 -0.000000002 -0.000034588 23 1 -0.000079587 0.000000010 0.000068985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890832 RMS 0.000576299 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 = 0.002805933 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21478 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119711 0.730827 -0.654859 2 6 0 1.539640 1.420346 0.339316 3 6 0 1.539538 -1.420345 0.339388 4 6 0 2.119645 -0.730919 -0.654830 5 1 0 2.614680 1.223023 -1.488449 6 1 0 1.529790 2.509300 0.354825 7 1 0 1.529589 -2.509298 0.354941 8 1 0 2.614548 -1.223192 -1.488413 9 6 0 0.852696 -0.771259 1.503403 10 1 0 1.321742 -1.137642 2.440132 11 1 0 -0.197402 -1.140406 1.527136 12 6 0 0.852694 0.771370 1.503330 13 1 0 1.321645 1.137841 2.440071 14 1 0 -0.197409 1.140519 1.526925 15 6 0 -0.994729 -0.672191 -1.238393 16 1 0 -0.507231 -1.449393 -1.785303 17 6 0 -0.994789 0.672304 -1.238338 18 1 0 -0.507360 1.449595 -1.785181 19 8 0 -1.839587 1.165985 -0.228077 20 8 0 -1.839481 -1.166033 -0.228175 21 6 0 -2.450372 -0.000078 0.396847 22 1 0 -2.191987 -0.000112 1.462916 23 1 0 -3.522427 -0.000117 0.158658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 2.840690 0.000000 4 C 1.461746 2.439810 1.341753 0.000000 5 H 1.087255 2.129641 3.388851 2.181254 0.000000 6 H 2.128482 1.089110 3.929687 3.444757 2.495828 7 H 3.444757 3.929688 1.089110 2.128482 4.301828 8 H 2.181254 3.388851 2.129641 1.087255 2.446215 9 C 2.918850 2.574902 1.499331 2.502949 4.004113 10 H 3.702283 3.317259 2.130840 3.221934 4.762160 11 H 3.692103 3.314465 2.122751 3.208950 4.752616 12 C 2.502949 1.499331 2.574904 2.918851 3.501332 13 H 3.221981 2.130846 3.317327 3.702361 4.136722 14 H 3.208905 2.122747 3.314401 3.692028 4.123970 15 C 3.465358 3.645669 3.077603 3.169120 4.084385 16 H 3.596121 4.115712 2.950325 2.948669 4.120225 17 C 3.169224 3.077643 3.645711 3.465432 3.659797 18 H 2.948856 2.950347 4.115840 3.596316 3.144284 19 O 4.005938 3.435958 4.292971 4.410882 4.629502 20 O 4.410820 4.293001 3.435779 4.005751 5.209168 21 C 4.746152 4.235694 4.235545 4.746073 5.541216 22 H 4.859011 4.147918 4.147730 4.858920 5.771540 23 H 5.747157 5.260691 5.260533 5.747070 6.470944 6 7 8 9 10 6 H 0.000000 7 H 5.018598 0.000000 8 H 4.301829 2.495829 0.000000 9 C 3.541152 2.190417 3.501332 0.000000 10 H 4.206183 2.504528 4.136681 1.109820 0.000000 11 H 4.204505 2.496077 4.124009 1.113346 1.772390 12 C 2.190417 3.541153 4.004115 1.542629 2.177597 13 H 2.504491 4.206260 4.762254 2.177595 2.275482 14 H 2.496116 4.204430 4.752525 2.181323 2.886483 15 C 4.362732 3.505119 3.659644 3.307604 4.371983 16 H 4.939722 3.138898 3.144012 3.622824 4.614827 17 C 3.505171 4.362753 4.084453 3.607522 4.708859 18 H 3.138883 4.939850 4.120458 4.194846 5.281352 19 O 3.673823 5.019856 5.209216 3.741567 4.734979 20 O 5.019955 3.673557 4.629238 3.225217 4.136907 21 C 4.705362 4.705107 5.541086 3.567835 4.438233 22 H 4.623488 4.623176 5.771400 3.141084 3.820369 23 H 5.644516 5.644235 6.470798 4.641627 5.474035 11 12 13 14 15 11 H 0.000000 12 C 2.181320 0.000000 13 H 2.886410 1.109819 0.000000 14 H 2.280925 1.113348 1.772390 0.000000 15 C 2.916009 3.607477 4.708811 3.401268 0.000000 16 H 3.341215 4.194793 5.281321 4.215980 1.068086 17 C 3.401410 3.307529 4.371874 2.915771 1.344494 18 H 4.216115 3.622712 4.614672 3.340905 2.244656 19 O 3.331213 3.225192 4.136809 2.403628 2.261286 20 O 2.403788 3.741583 4.734985 3.331210 1.406424 21 C 2.766546 3.567868 4.438213 2.766565 2.290118 22 H 2.298427 3.141162 3.820390 2.298582 3.030213 23 H 3.772106 4.641661 5.474013 3.772128 2.965248 16 17 18 19 20 16 H 0.000000 17 C 2.244656 0.000000 18 H 2.898988 1.068086 0.000000 19 O 3.322699 1.406425 2.068777 0.000000 20 O 2.068776 2.261286 3.322698 2.332017 0.000000 21 C 3.261608 2.290119 3.261609 1.457151 1.457151 22 H 3.935702 3.030214 3.935703 2.084088 2.084088 23 H 3.869211 2.965249 3.869212 2.083581 2.083580 21 22 23 21 C 0.000000 22 H 1.096935 0.000000 23 H 1.098197 1.863105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568220 0.8962713 0.8620452 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9740115518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.559678708658E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.001011883 0.000000737 0.000299636 2 6 0.001217441 0.000004723 0.000412515 3 6 0.001217498 -0.000004693 0.000412521 4 6 0.001011895 -0.000000675 0.000299637 5 1 0.000084962 -0.000000315 0.000024872 6 1 0.000126337 -0.000002900 0.000048258 7 1 0.000126347 0.000002901 0.000048257 8 1 0.000084962 0.000000321 0.000024871 9 6 0.000935092 -0.000002419 0.000239864 10 1 0.000049648 -0.000001223 0.000029627 11 1 0.000079814 0.000005596 -0.000010045 12 6 0.000935011 0.000002429 0.000239808 13 1 0.000049628 0.000001233 0.000029620 14 1 0.000079808 -0.000005609 -0.000010063 15 6 -0.001210661 -0.000000514 -0.000383497 16 1 -0.000100872 0.000000096 -0.000032218 17 6 -0.001210559 0.000000418 -0.000383458 18 1 -0.000100859 -0.000000108 -0.000032215 19 8 -0.001706957 0.000002449 -0.000603839 20 8 -0.001707298 -0.000002477 -0.000604015 21 6 -0.000880608 0.000000021 -0.000072079 22 1 -0.000018135 -0.000000002 -0.000031202 23 1 -0.000074377 0.000000009 0.000053145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707298 RMS 0.000511661 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 = 0.002623967 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47245 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129578 0.730831 -0.651978 2 6 0 1.550956 1.420370 0.342959 3 6 0 1.550855 -1.420369 0.343032 4 6 0 2.129513 -0.730922 -0.651949 5 1 0 2.624770 1.223000 -1.485472 6 1 0 1.543475 2.509316 0.359812 7 1 0 1.543275 -2.509313 0.359928 8 1 0 2.624638 -1.223169 -1.485437 9 6 0 0.861432 -0.771263 1.505473 10 1 0 1.327599 -1.137830 2.443522 11 1 0 -0.188993 -1.139814 1.525854 12 6 0 0.861428 0.771373 1.505399 13 1 0 1.327498 1.138030 2.443461 14 1 0 -0.189001 1.139925 1.525641 15 6 0 -1.005995 -0.672186 -1.241727 16 1 0 -0.518156 -1.449349 -1.788411 17 6 0 -1.006054 0.672298 -1.241670 18 1 0 -0.518284 1.449550 -1.788288 19 8 0 -1.851686 1.166028 -0.232254 20 8 0 -1.851583 -1.166076 -0.232353 21 6 0 -2.458941 -0.000078 0.396043 22 1 0 -2.194468 -0.000112 1.460654 23 1 0 -3.532269 -0.000116 0.163884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439801 2.840740 0.000000 4 C 1.461752 2.439801 1.341704 0.000000 5 H 1.087271 2.129600 3.388823 2.181250 0.000000 6 H 2.128437 1.089101 3.929728 3.444741 2.495772 7 H 3.444741 3.929728 1.089101 2.128438 4.301779 8 H 2.181250 3.388824 2.129600 1.087271 2.446170 9 C 2.918746 2.574905 1.499304 2.502824 4.004023 10 H 3.703672 3.317626 2.131134 3.223443 4.763735 11 H 3.690263 3.313790 2.122463 3.207100 4.750604 12 C 2.502824 1.499304 2.574906 2.918747 3.501236 13 H 3.223490 2.131139 3.317695 3.703751 4.138435 14 H 3.207054 2.122459 3.313724 3.690186 4.122016 15 C 3.485410 3.664426 3.099793 3.191034 4.102878 16 H 3.613193 4.130285 2.970638 2.969484 4.136570 17 C 3.191137 3.099833 3.664467 3.485481 3.680435 18 H 2.969669 2.970660 4.130411 3.613385 3.165725 19 O 4.026913 3.460279 4.312503 4.429955 4.648920 20 O 4.429896 4.312535 3.460103 4.026728 5.226445 21 C 4.763096 4.254382 4.254233 4.763017 5.556990 22 H 4.867738 4.158751 4.158564 4.867647 5.779336 23 H 5.766839 5.281006 5.280849 5.766753 6.490418 6 7 8 9 10 6 H 0.000000 7 H 5.018629 0.000000 8 H 4.301779 2.495773 0.000000 9 C 3.541174 2.190434 3.501236 0.000000 10 H 4.205962 2.503766 4.138394 1.109783 0.000000 11 H 4.204432 2.497131 4.122056 1.113390 1.772616 12 C 2.190434 3.541175 4.004024 1.542636 2.177716 13 H 2.503729 4.206041 4.763829 2.177714 2.275860 14 H 2.497171 4.204355 4.750512 2.180929 2.886304 15 C 4.380260 3.526913 3.680282 3.323282 4.386746 16 H 4.953404 3.160440 3.165455 3.634932 4.627430 17 C 3.526965 4.380279 4.102944 3.621901 4.722620 18 H 3.160426 4.953530 4.136799 4.205293 5.292451 19 O 3.698930 5.038310 5.226491 3.759494 4.751356 20 O 5.038411 3.698667 4.648659 3.245976 4.155514 21 C 4.724162 4.723907 5.556860 3.584751 4.452475 22 H 4.634793 4.634481 5.779196 3.152016 3.829541 23 H 5.665582 5.665302 6.490272 4.658233 5.487209 11 12 13 14 15 11 H 0.000000 12 C 2.180926 0.000000 13 H 2.886229 1.109783 0.000000 14 H 2.279738 1.113392 1.772616 0.000000 15 C 2.923298 3.621855 4.722571 3.407278 0.000000 16 H 3.344923 4.205240 5.292420 4.218485 1.068098 17 C 3.407423 3.323206 4.386635 2.923057 1.344484 18 H 4.218623 3.634819 4.627273 3.344610 2.244628 19 O 3.342513 3.245948 4.155411 2.419792 2.261251 20 O 2.419956 3.759511 4.751362 3.342508 1.406335 21 C 2.779953 3.584782 4.452452 2.779969 2.290211 22 H 2.307618 3.152094 3.829559 2.307771 3.027708 23 H 3.785680 4.658266 5.487184 3.785699 2.968076 16 17 18 19 20 16 H 0.000000 17 C 2.244628 0.000000 18 H 2.898899 1.068097 0.000000 19 O 3.322668 1.406337 2.068716 0.000000 20 O 2.068715 2.261252 3.322667 2.332104 0.000000 21 C 3.261728 2.290212 3.261728 1.457161 1.457161 22 H 3.932777 3.027709 3.932778 2.084063 2.084063 23 H 3.872545 2.968077 3.872546 2.083549 2.083549 21 22 23 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.098149 1.863149 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561001 0.8877656 0.8543362 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4347798761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.562613590212E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.000965006 -0.000000194 0.000276200 2 6 0.001054558 0.000003856 0.000326097 3 6 0.001054587 -0.000003826 0.000326087 4 6 0.000964997 0.000000249 0.000276184 5 1 0.000084218 -0.000000260 0.000024891 6 1 0.000104761 -0.000001703 0.000036514 7 1 0.000104766 0.000001705 0.000036511 8 1 0.000084214 0.000000266 0.000024887 9 6 0.000813778 -0.000001922 0.000176998 10 1 0.000045146 -0.000000818 0.000022532 11 1 0.000069749 0.000004278 -0.000008880 12 6 0.000813666 0.000001935 0.000176927 13 1 0.000045116 0.000000831 0.000022526 14 1 0.000069740 -0.000004294 -0.000008907 15 6 -0.001048845 -0.000000715 -0.000286221 16 1 -0.000086187 0.000000056 -0.000022852 17 6 -0.001048751 0.000000625 -0.000286185 18 1 -0.000086173 -0.000000066 -0.000022849 19 8 -0.001533625 0.000001665 -0.000507259 20 8 -0.001533927 -0.000001691 -0.000507407 21 6 -0.000839327 0.000000019 -0.000087076 22 1 -0.000027300 -0.000000002 -0.000027249 23 1 -0.000070167 0.000000008 0.000038532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533927 RMS 0.000453861 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 = 0.002395489 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73012 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140157 0.730833 -0.648987 2 6 0 1.562056 1.420391 0.346184 3 6 0 1.561955 -1.420390 0.346257 4 6 0 2.140091 -0.730923 -0.648958 5 1 0 2.635983 1.222981 -1.482137 6 1 0 1.556366 2.509325 0.364048 7 1 0 1.556165 -2.509322 0.364164 8 1 0 2.635849 -1.223149 -1.482102 9 6 0 0.869968 -0.771266 1.507133 10 1 0 1.333465 -1.137977 2.446419 11 1 0 -0.180733 -1.139278 1.524432 12 6 0 0.869963 0.771377 1.507059 13 1 0 1.333360 1.138180 2.446358 14 1 0 -0.180743 1.139387 1.524215 15 6 0 -1.016996 -0.672183 -1.244472 16 1 0 -0.528654 -1.449313 -1.790778 17 6 0 -1.017054 0.672294 -1.244415 18 1 0 -0.528780 1.449512 -1.790655 19 8 0 -1.863938 1.166065 -0.236182 20 8 0 -1.863837 -1.166113 -0.236283 21 6 0 -2.468161 -0.000078 0.394985 22 1 0 -2.198480 -0.000112 1.458318 23 1 0 -3.542545 -0.000114 0.167982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840781 0.000000 4 C 1.461756 2.439793 1.341662 0.000000 5 H 1.087287 2.129566 3.388800 2.181247 0.000000 6 H 2.128400 1.089095 3.929759 3.444724 2.495727 7 H 3.444724 3.929759 1.089095 2.128400 4.301734 8 H 2.181247 3.388801 2.129566 1.087287 2.446130 9 C 2.918653 2.574908 1.499281 2.502713 4.003944 10 H 3.704692 3.317905 2.131349 3.224546 4.764896 11 H 3.688847 3.313229 2.122283 3.205714 4.749064 12 C 2.502712 1.499280 2.574909 2.918654 3.501152 13 H 3.224595 2.131355 3.317975 3.704773 4.139697 14 H 3.205666 2.122279 3.313161 3.688768 4.120568 15 C 3.505805 3.682467 3.121092 3.213298 4.122182 16 H 3.630327 4.144017 2.989716 2.990325 4.153473 17 C 3.213400 3.121132 3.682506 3.505874 3.701951 18 H 2.990507 2.989737 4.144141 3.630516 3.187825 19 O 4.048779 3.484432 4.331942 4.449854 4.669575 20 O 4.449797 4.331976 3.484259 4.048597 5.244836 21 C 4.781287 4.273496 4.273347 4.781208 5.574204 22 H 4.878399 4.170887 4.170700 4.878309 5.789150 23 H 5.787472 5.301561 5.301404 5.787386 6.510996 6 7 8 9 10 6 H 0.000000 7 H 5.018647 0.000000 8 H 4.301734 2.495728 0.000000 9 C 3.541195 2.190453 3.501152 0.000000 10 H 4.205801 2.503192 4.139655 1.109759 0.000000 11 H 4.204319 2.498011 4.120610 1.113420 1.772811 12 C 2.190453 3.541196 4.003945 1.542643 2.177812 13 H 2.503154 4.205882 4.764992 2.177810 2.276157 14 H 2.498052 4.204241 4.748970 2.180569 2.886118 15 C 4.396762 3.547386 3.701798 3.337931 4.400490 16 H 4.966024 3.180231 3.187556 3.645835 4.638778 17 C 3.547439 4.396779 4.122245 3.635346 4.735429 18 H 3.180218 4.966147 4.153698 4.214708 5.302440 19 O 3.723318 5.056282 5.244878 3.777121 4.767426 20 O 5.056385 3.723058 4.669315 3.266358 4.173778 21 C 4.742876 4.742622 5.574073 3.602043 4.467165 22 H 4.646887 4.646576 5.789009 3.164243 3.840015 23 H 5.686354 5.686076 6.510849 4.675284 5.501044 11 12 13 14 15 11 H 0.000000 12 C 2.180565 0.000000 13 H 2.886042 1.109758 0.000000 14 H 2.278664 1.113422 1.772811 0.000000 15 C 2.929905 3.635300 4.735379 3.412731 0.000000 16 H 3.347804 4.214656 5.302409 4.220377 1.068110 17 C 3.412879 3.337853 4.400375 2.929659 1.344477 18 H 4.220519 3.645720 4.638618 3.347487 2.244607 19 O 3.353736 3.266326 4.173669 2.435745 2.261220 20 O 2.435914 3.777138 4.767431 3.353727 1.406255 21 C 2.793878 3.602073 4.467138 2.793890 2.290290 22 H 2.318053 3.164319 3.840029 2.318202 3.025336 23 H 3.799925 4.675314 5.501015 3.799940 2.970708 16 17 18 19 20 16 H 0.000000 17 C 2.244607 0.000000 18 H 2.898825 1.068109 0.000000 19 O 3.322642 1.406256 2.068665 0.000000 20 O 2.068664 2.261220 3.322642 2.332178 0.000000 21 C 3.261830 2.290291 3.261830 1.457171 1.457171 22 H 3.930029 3.025338 3.930030 2.084039 2.084039 23 H 3.875624 2.970709 3.875624 2.083518 2.083517 21 22 23 21 C 0.000000 22 H 1.096999 0.000000 23 H 1.098104 1.863191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558381 0.8793443 0.8465889 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9022471248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.565213133060E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 0.000913466 -0.000000535 0.000252019 2 6 0.000918336 0.000003044 0.000255299 3 6 0.000918334 -0.000003015 0.000255273 4 6 0.000913446 0.000000585 0.000251994 5 1 0.000082386 -0.000000246 0.000024537 6 1 0.000087835 -0.000000961 0.000027488 7 1 0.000087836 0.000000961 0.000027484 8 1 0.000082382 0.000000250 0.000024533 9 6 0.000700629 -0.000001641 0.000119370 10 1 0.000039184 -0.000000489 0.000016523 11 1 0.000060415 0.000003296 -0.000009691 12 6 0.000700495 0.000001655 0.000119290 13 1 0.000039149 0.000000503 0.000016515 14 1 0.000060406 -0.000003312 -0.000009722 15 6 -0.000905698 -0.000000872 -0.000202690 16 1 -0.000073180 0.000000052 -0.000014738 17 6 -0.000905621 0.000000790 -0.000202661 18 1 -0.000073169 -0.000000060 -0.000014734 19 8 -0.001372475 0.000001077 -0.000419621 20 8 -0.001372731 -0.000001106 -0.000419733 21 6 -0.000799561 0.000000017 -0.000099139 22 1 -0.000035185 -0.000000004 -0.000023043 23 1 -0.000066677 0.000000010 0.000025447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372731 RMS 0.000402453 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 = 0.002110739 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98779 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151414 0.730834 -0.645917 2 6 0 1.572990 1.420410 0.349006 3 6 0 1.572889 -1.420408 0.349077 4 6 0 2.151348 -0.730924 -0.645888 5 1 0 2.648296 1.222964 -1.478469 6 1 0 1.568637 2.509331 0.367624 7 1 0 1.568436 -2.509328 0.367739 8 1 0 2.648161 -1.223132 -1.478436 9 6 0 0.878212 -0.771270 1.508312 10 1 0 1.339090 -1.138092 2.448825 11 1 0 -0.172727 -1.138792 1.522622 12 6 0 0.878206 0.771380 1.508237 13 1 0 1.338979 1.138296 2.448763 14 1 0 -0.172739 1.138899 1.522399 15 6 0 -1.027688 -0.672181 -1.246586 16 1 0 -0.538659 -1.449283 -1.792341 17 6 0 -1.027745 0.672291 -1.246529 18 1 0 -0.538783 1.449481 -1.792218 19 8 0 -1.876294 1.166095 -0.239813 20 8 0 -1.876196 -1.166143 -0.239915 21 6 0 -2.478064 -0.000077 0.393663 22 1 0 -2.204169 -0.000112 1.455941 23 1 0 -3.553276 -0.000113 0.170819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439784 2.840818 0.000000 4 C 1.461758 2.439785 1.341626 0.000000 5 H 1.087303 2.129538 3.388782 2.181244 0.000000 6 H 2.128367 1.089089 3.929786 3.444708 2.495689 7 H 3.444708 3.929786 1.089089 2.128368 4.301696 8 H 2.181244 3.388783 2.129538 1.087303 2.446095 9 C 2.918572 2.574911 1.499261 2.502616 4.003877 10 H 3.705426 3.318114 2.131503 3.225338 4.765737 11 H 3.687776 3.312766 2.122189 3.204702 4.747905 12 C 2.502615 1.499261 2.574912 2.918573 3.501080 13 H 3.225387 2.131509 3.318187 3.705509 4.140608 14 H 3.204652 2.122185 3.312696 3.687694 4.119528 15 C 3.526463 3.699780 3.141494 3.235824 4.142246 16 H 3.647422 4.156869 3.007514 3.011068 4.170863 17 C 3.235925 3.141534 3.699817 3.526530 3.724287 18 H 3.011249 3.007535 4.156990 3.647608 3.210486 19 O 4.071463 3.508411 4.351282 4.470512 4.691420 20 O 4.470459 4.351318 3.508240 4.071282 5.264302 21 C 4.800732 4.293113 4.292965 4.800652 5.592877 22 H 4.891134 4.184510 4.184323 4.891043 5.801129 23 H 5.809030 5.322429 5.322273 5.808944 6.532654 6 7 8 9 10 6 H 0.000000 7 H 5.018660 0.000000 8 H 4.301696 2.495690 0.000000 9 C 3.541214 2.190472 3.501080 0.000000 10 H 4.205685 2.502761 4.140565 1.109744 0.000000 11 H 4.204185 2.498754 4.119571 1.113440 1.772976 12 C 2.190472 3.541215 4.003877 1.542650 2.177890 13 H 2.502723 4.205768 4.765836 2.177888 2.276388 14 H 2.498796 4.204104 4.747807 2.180238 2.885928 15 C 4.412323 3.566653 3.724133 3.351378 4.413023 16 H 4.977627 3.198357 3.210218 3.655343 4.648685 17 C 3.566708 4.412337 4.142305 3.647696 4.747108 18 H 3.198347 4.977746 4.171083 4.222926 5.311157 19 O 3.747108 5.073857 5.264341 3.794289 4.782964 20 O 5.073962 3.746849 4.691161 3.286181 4.191440 21 C 4.761681 4.761426 5.592745 3.619637 4.482124 22 H 4.660022 4.659711 5.800987 3.177814 3.851688 23 H 5.707017 5.706740 6.532507 4.692724 5.515393 11 12 13 14 15 11 H 0.000000 12 C 2.180235 0.000000 13 H 2.885849 1.109743 0.000000 14 H 2.277691 1.113443 1.772976 0.000000 15 C 2.935506 3.647649 4.747057 3.417342 0.000000 16 H 3.349521 4.222874 5.311126 4.221384 1.068123 17 C 3.417495 3.351298 4.412905 2.935254 1.344471 18 H 4.221530 3.655226 4.648521 3.349199 2.244591 19 O 3.364643 3.286145 4.191324 2.451170 2.261190 20 O 2.451345 3.794306 4.782968 3.364630 1.406183 21 C 2.808167 3.619664 4.482092 2.808173 2.290356 22 H 2.329763 3.177888 3.851697 2.329908 3.023149 23 H 3.814718 4.692752 5.515358 3.814728 2.973097 16 17 18 19 20 16 H 0.000000 17 C 2.244591 0.000000 18 H 2.898763 1.068122 0.000000 19 O 3.322621 1.406184 2.068624 0.000000 20 O 2.068623 2.261190 3.322621 2.332238 0.000000 21 C 3.261917 2.290357 3.261917 1.457181 1.457181 22 H 3.927512 3.023151 3.927514 2.084016 2.084016 23 H 3.878403 2.973098 3.878403 2.083490 2.083489 21 22 23 21 C 0.000000 22 H 1.097020 0.000000 23 H 1.098062 1.863231 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560656 0.8710347 0.8388275 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3786889606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000455 0.000000 0.000149 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) = -0.567517832982E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-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 0.000859591 -0.000000427 0.000228251 2 6 0.000803975 0.000002144 0.000197302 3 6 0.000803972 -0.000002116 0.000197272 4 6 0.000859540 0.000000473 0.000228208 5 1 0.000079760 -0.000000274 0.000023989 6 1 0.000074541 -0.000000554 0.000020583 7 1 0.000074536 0.000000555 0.000020575 8 1 0.000079749 0.000000278 0.000023980 9 6 0.000596681 -0.000001540 0.000067367 10 1 0.000032451 -0.000000218 0.000011397 11 1 0.000051907 0.000002590 -0.000011766 12 6 0.000596530 0.000001556 0.000067274 13 1 0.000032405 0.000000235 0.000011391 14 1 0.000051895 -0.000002609 -0.000011805 15 6 -0.000779238 -0.000000984 -0.000131062 16 1 -0.000061697 0.000000083 -0.000007708 17 6 -0.000779163 0.000000904 -0.000131037 18 1 -0.000061685 -0.000000093 -0.000007705 19 8 -0.001224785 0.000000668 -0.000341690 20 8 -0.001225015 -0.000000689 -0.000341790 21 6 -0.000760717 0.000000013 -0.000108207 22 1 -0.000041637 -0.000000001 -0.000018919 23 1 -0.000063593 0.000000006 0.000014104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225015 RMS 0.000357016 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 = 0.001812599 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24545 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163315 0.730834 -0.642798 2 6 0 1.583796 1.420427 0.351434 3 6 0 1.583695 -1.420425 0.351505 4 6 0 2.163249 -0.730924 -0.642770 5 1 0 2.661687 1.222949 -1.474489 6 1 0 1.580439 2.509337 0.370616 7 1 0 1.580237 -2.509334 0.370729 8 1 0 2.661550 -1.223116 -1.474457 9 6 0 0.886071 -0.771273 1.508940 10 1 0 1.344238 -1.138179 2.450735 11 1 0 -0.165074 -1.138352 1.520193 12 6 0 0.886063 0.771384 1.508863 13 1 0 1.344119 1.138387 2.450673 14 1 0 -0.165089 1.138455 1.519963 15 6 0 -1.038020 -0.672179 -1.248020 16 1 0 -0.548093 -1.449258 -1.793030 17 6 0 -1.038076 0.672288 -1.247962 18 1 0 -0.548215 1.449454 -1.792906 19 8 0 -1.888708 1.166118 -0.243107 20 8 0 -1.888612 -1.166167 -0.243209 21 6 0 -2.488663 -0.000077 0.392072 22 1 0 -2.211637 -0.000113 1.453552 23 1 0 -3.564471 -0.000112 0.172298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439777 2.840851 0.000000 4 C 1.461758 2.439778 1.341595 0.000000 5 H 1.087318 2.129517 3.388768 2.181242 0.000000 6 H 2.128338 1.089084 3.929809 3.444693 2.495657 7 H 3.444693 3.929810 1.089085 2.128339 4.301662 8 H 2.181242 3.388768 2.129517 1.087318 2.446064 9 C 2.918502 2.574915 1.499244 2.502532 4.003821 10 H 3.705947 3.318270 2.131612 3.225897 4.766338 11 H 3.686975 3.312384 2.122166 3.203981 4.747045 12 C 2.502532 1.499244 2.574916 2.918503 3.501021 13 H 3.225948 2.131618 3.318346 3.706033 4.141260 14 H 3.203929 2.122161 3.312311 3.686889 4.118804 15 C 3.547293 3.716339 3.160971 3.258512 4.163007 16 H 3.664365 4.168784 3.023968 3.031579 4.188656 17 C 3.258613 3.161011 3.716373 3.547357 3.747370 18 H 3.031759 3.023989 4.168902 3.664546 3.233599 19 O 4.094889 3.532200 4.370508 4.491865 4.714406 20 O 4.491814 4.370547 3.532031 4.094711 5.284802 21 C 4.821420 4.313283 4.313135 4.821340 5.613016 22 H 4.906034 4.199750 4.199563 4.905943 5.815375 23 H 5.831483 5.343657 5.343501 5.831397 6.555366 6 7 8 9 10 6 H 0.000000 7 H 5.018671 0.000000 8 H 4.301662 2.495658 0.000000 9 C 3.541233 2.190490 3.501021 0.000000 10 H 4.205599 2.502436 4.141215 1.109736 0.000000 11 H 4.204043 2.499394 4.118849 1.113454 1.773114 12 C 2.190490 3.541234 4.003821 1.542657 2.177952 13 H 2.502396 4.205685 4.766442 2.177951 2.276566 14 H 2.499437 4.203959 4.746942 2.179936 2.885735 15 C 4.427003 3.584795 3.747215 3.363447 4.424149 16 H 4.988235 3.214872 3.233332 3.663263 4.656955 17 C 3.584852 4.427013 4.163062 3.658787 4.757476 18 H 3.214864 4.988349 4.188870 4.229775 5.318432 19 O 3.770394 5.091102 5.284837 3.810846 4.797760 20 O 5.091210 3.770137 4.714147 3.305274 4.208258 21 C 4.780713 4.780458 5.612882 3.637440 4.497166 22 H 4.674391 4.674078 5.815232 3.192734 3.864429 23 H 5.727719 5.727441 6.555217 4.710480 5.530090 11 12 13 14 15 11 H 0.000000 12 C 2.179932 0.000000 13 H 2.885653 1.109735 0.000000 14 H 2.276807 1.113456 1.773113 0.000000 15 C 2.939788 3.658739 4.757422 3.420838 0.000000 16 H 3.349748 4.229722 5.318400 4.221240 1.068137 17 C 3.420999 3.363364 4.424026 2.939529 1.344467 18 H 4.221393 3.663143 4.656786 3.349419 2.244580 19 O 3.375014 3.305233 4.208133 2.465774 2.261162 20 O 2.465957 3.810863 4.797762 3.374994 1.406120 21 C 2.822657 3.637465 4.497128 2.822657 2.290412 22 H 2.342743 3.192805 3.864431 2.342883 3.021182 23 H 3.829923 4.710505 5.530048 3.829925 2.975219 16 17 18 19 20 16 H 0.000000 17 C 2.244580 0.000000 18 H 2.898712 1.068136 0.000000 19 O 3.322604 1.406121 2.068593 0.000000 20 O 2.068592 2.261162 3.322604 2.332284 0.000000 21 C 3.261994 2.290413 3.261994 1.457192 1.457192 22 H 3.925264 3.021183 3.925265 2.083993 2.083993 23 H 3.880859 2.975219 3.880859 2.083467 2.083466 21 22 23 21 C 0.000000 22 H 1.097035 0.000000 23 H 1.098026 1.863269 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568133 0.8628662 0.8310788 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8665784291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569564721886E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-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 0.000805313 0.000000011 0.000205759 2 6 0.000707375 0.000001076 0.000149729 3 6 0.000707345 -0.000001048 0.000149677 4 6 0.000805244 0.000000033 0.000205705 5 1 0.000076579 -0.000000341 0.000023385 6 1 0.000064003 -0.000000372 0.000015285 7 1 0.000063991 0.000000374 0.000015273 8 1 0.000076561 0.000000345 0.000023369 9 6 0.000502543 -0.000001591 0.000021180 10 1 0.000025489 0.000000011 0.000006977 11 1 0.000044301 0.000002107 -0.000014525 12 6 0.000502367 0.000001613 0.000021072 13 1 0.000025433 0.000000008 0.000006968 14 1 0.000044288 -0.000002132 -0.000014572 15 6 -0.000667819 -0.000001068 -0.000069826 16 1 -0.000051601 0.000000157 -0.000001618 17 6 -0.000667733 0.000000988 -0.000069798 18 1 -0.000051586 -0.000000168 -0.000001613 19 8 -0.001091179 0.000000342 -0.000273724 20 8 -0.001091389 -0.000000361 -0.000273814 21 6 -0.000722310 0.000000011 -0.000114309 22 1 -0.000046616 -0.000000001 -0.000015188 23 1 -0.000060600 0.000000005 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091389 RMS 0.000317136 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 = 0.001613972 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50310 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175820 0.730835 -0.639654 2 6 0 1.594492 1.420442 0.353475 3 6 0 1.594390 -1.420439 0.353545 4 6 0 2.175752 -0.730923 -0.639627 5 1 0 2.676123 1.222935 -1.470214 6 1 0 1.591883 2.509343 0.373084 7 1 0 1.591678 -2.509339 0.373194 8 1 0 2.675983 -1.223102 -1.470185 9 6 0 0.893459 -0.771276 1.508955 10 1 0 1.348702 -1.138246 2.452138 11 1 0 -0.157870 -1.137949 1.516949 12 6 0 0.893447 0.771387 1.508876 13 1 0 1.348572 1.138458 2.452075 14 1 0 -0.157889 1.138049 1.516710 15 6 0 -1.047935 -0.672178 -1.248727 16 1 0 -0.556876 -1.449237 -1.792776 17 6 0 -1.047990 0.672286 -1.248670 18 1 0 -0.556996 1.449432 -1.792652 19 8 0 -1.901133 1.166134 -0.246031 20 8 0 -1.901040 -1.166184 -0.246135 21 6 0 -2.499951 -0.000077 0.390217 22 1 0 -2.220921 -0.000113 1.451183 23 1 0 -3.576119 -0.000111 0.172372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 2.840881 0.000000 4 C 1.461758 2.439772 1.341569 0.000000 5 H 1.087334 2.129501 3.388757 2.181240 0.000000 6 H 2.128312 1.089081 3.929831 3.444679 2.495629 7 H 3.444679 3.929831 1.089081 2.128312 4.301633 8 H 2.181240 3.388758 2.129501 1.087334 2.446037 9 C 2.918443 2.574919 1.499229 2.502461 4.003775 10 H 3.706314 3.318385 2.131686 3.226288 4.766767 11 H 3.686380 3.312070 2.122197 3.203480 4.746413 12 C 2.502461 1.499229 2.574920 2.918443 3.500972 13 H 3.226343 2.131693 3.318465 3.706405 4.141724 14 H 3.203425 2.122192 3.311992 3.686289 4.118318 15 C 3.568195 3.732095 3.179474 3.281252 4.184390 16 H 3.681037 4.179693 3.038991 3.051718 4.206760 17 C 3.281353 3.179515 3.732125 3.568255 3.771116 18 H 3.051896 3.039013 4.179806 3.681212 3.257042 19 O 4.118978 3.555766 4.389594 4.513839 4.738473 20 O 4.513793 4.389636 3.555600 4.118801 5.306287 21 C 4.843316 4.334015 4.333867 4.843235 5.634599 22 H 4.923132 4.216671 4.216484 4.923039 5.831934 23 H 5.854783 5.365258 5.365102 5.854696 6.579093 6 7 8 9 10 6 H 0.000000 7 H 5.018682 0.000000 8 H 4.301633 2.495630 0.000000 9 C 3.541251 2.190508 3.500973 0.000000 10 H 4.205533 2.502187 4.141677 1.109733 0.000000 11 H 4.203903 2.499961 4.118366 1.113465 1.773228 12 C 2.190508 3.541252 4.003776 1.542663 2.178003 13 H 2.502145 4.205624 4.766876 2.178001 2.276704 14 H 2.500006 4.203814 4.746304 2.179659 2.885543 15 C 4.440832 3.601854 3.770958 3.373966 4.433677 16 H 4.997846 3.229788 3.256774 3.669404 4.663393 17 C 3.601915 4.440836 4.184439 3.668458 4.766354 18 H 3.229783 4.997955 4.206966 4.235087 5.324096 19 O 3.793240 5.108060 5.306316 3.826654 4.811623 20 O 5.108173 3.792982 4.738214 3.323479 4.224012 21 C 4.800061 4.799804 5.634463 3.655346 4.512104 22 H 4.690111 4.689797 5.831789 3.208955 3.878075 23 H 5.748556 5.748277 6.578942 4.728454 5.544957 11 12 13 14 15 11 H 0.000000 12 C 2.179655 0.000000 13 H 2.885457 1.109732 0.000000 14 H 2.275998 1.113468 1.773228 0.000000 15 C 2.942469 3.668409 4.766298 3.422973 0.000000 16 H 3.348192 4.235034 5.324064 4.219708 1.068152 17 C 3.423144 3.373879 4.433547 2.942199 1.344464 18 H 4.219870 3.669280 4.663218 3.347853 2.244572 19 O 3.384652 3.323433 4.223876 2.479303 2.261137 20 O 2.479497 3.826669 4.811620 3.384624 1.406066 21 C 2.837186 3.655367 4.512057 2.837176 2.290461 22 H 2.356943 3.209023 3.878068 2.357076 3.019451 23 H 3.845386 4.728475 5.544906 3.845380 2.977065 16 17 18 19 20 16 H 0.000000 17 C 2.244572 0.000000 18 H 2.898668 1.068151 0.000000 19 O 3.322592 1.406067 2.068574 0.000000 20 O 2.068573 2.261137 3.322591 2.332318 0.000000 21 C 3.262065 2.290462 3.262065 1.457204 1.457204 22 H 3.923300 3.019453 3.923301 2.083971 2.083971 23 H 3.882989 2.977065 3.882989 2.083451 2.083451 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097996 1.863309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581101 0.8548706 0.8233725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3685580404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571387611156E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.000752242 0.000000707 0.000185242 2 6 0.000624996 -0.000000183 0.000110523 3 6 0.000624936 0.000000211 0.000110453 4 6 0.000752154 -0.000000662 0.000185173 5 1 0.000073068 -0.000000454 0.000022850 6 1 0.000055503 -0.000000335 0.000011183 7 1 0.000055488 0.000000336 0.000011169 8 1 0.000073049 0.000000457 0.000022832 9 6 0.000418429 -0.000001787 -0.000019186 10 1 0.000018705 0.000000217 0.000003091 11 1 0.000037655 0.000001809 -0.000017496 12 6 0.000418231 0.000001812 -0.000019307 13 1 0.000018643 -0.000000197 0.000003079 14 1 0.000037644 -0.000001835 -0.000017549 15 6 -0.000570070 -0.000001115 -0.000017777 16 1 -0.000042786 0.000000279 0.000003649 17 6 -0.000569997 0.000001037 -0.000017755 18 1 -0.000042773 -0.000000289 0.000003653 19 8 -0.000971647 0.000000002 -0.000215496 20 8 -0.000971839 -0.000000025 -0.000215572 21 6 -0.000684016 0.000000012 -0.000117611 22 1 -0.000050179 -0.000000003 -0.000012092 23 1 -0.000057434 0.000000007 -0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971839 RMS 0.000282386 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 = 0.001688102 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76074 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188884 0.730835 -0.636505 2 6 0 1.605077 1.420455 0.355130 3 6 0 1.604974 -1.420452 0.355199 4 6 0 2.188815 -0.730923 -0.636479 5 1 0 2.691567 1.222923 -1.465654 6 1 0 1.603036 2.509348 0.375069 7 1 0 1.602827 -2.509344 0.375176 8 1 0 2.691422 -1.223089 -1.465628 9 6 0 0.900293 -0.771279 1.508304 10 1 0 1.352309 -1.138297 2.453020 11 1 0 -0.151198 -1.137580 1.512734 12 6 0 0.900278 0.771390 1.508223 13 1 0 1.352166 1.138514 2.452957 14 1 0 -0.151223 1.137675 1.512483 15 6 0 -1.057373 -0.672177 -1.248669 16 1 0 -0.564927 -1.449219 -1.791521 17 6 0 -1.057426 0.672283 -1.248611 18 1 0 -0.565045 1.449411 -1.791396 19 8 0 -1.913526 1.166146 -0.248567 20 8 0 -1.913434 -1.166195 -0.248671 21 6 0 -2.511894 -0.000077 0.388116 22 1 0 -2.231998 -0.000113 1.448860 23 1 0 -3.588193 -0.000110 0.171045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 2.840907 0.000000 4 C 1.461757 2.439768 1.341547 0.000000 5 H 1.087350 2.129492 3.388750 2.181239 0.000000 6 H 2.128288 1.089077 3.929850 3.444665 2.495606 7 H 3.444665 3.929851 1.089077 2.128288 4.301608 8 H 2.181240 3.388751 2.129492 1.087349 2.446012 9 C 2.918393 2.574922 1.499217 2.502401 4.003739 10 H 3.706571 3.318470 2.131736 3.226561 4.767072 11 H 3.685945 3.311811 2.122273 3.203146 4.745955 12 C 2.502401 1.499216 2.574923 2.918393 3.500934 13 H 3.226619 2.131743 3.318555 3.706668 4.142056 14 H 3.203087 2.122267 3.311728 3.685847 4.118012 15 C 3.589063 3.746989 3.196936 3.303931 4.206310 16 H 3.697320 4.189518 3.052492 3.071346 4.225079 17 C 3.304033 3.196978 3.747015 3.589118 3.795427 18 H 3.071523 3.052514 4.189626 3.697490 3.280690 19 O 4.143641 3.579062 4.408498 4.536357 4.763550 20 O 4.536315 4.408544 3.578897 4.143465 5.328694 21 C 4.866354 4.355279 4.355129 4.866271 5.657579 22 H 4.942391 4.235257 4.235069 4.942298 5.850787 23 H 5.878864 5.387202 5.387046 5.878775 6.603786 6 7 8 9 10 6 H 0.000000 7 H 5.018692 0.000000 8 H 4.301608 2.495606 0.000000 9 C 3.541268 2.190526 3.500935 0.000000 10 H 4.205479 2.501992 4.142006 1.109733 0.000000 11 H 4.203772 2.500476 4.118063 1.113477 1.773321 12 C 2.190526 3.541269 4.003740 1.542669 2.178044 13 H 2.501947 4.205576 4.767188 2.178042 2.276811 14 H 2.500524 4.203677 4.745838 2.179405 2.885353 15 C 4.453808 3.617834 3.795265 3.382777 4.441434 16 H 5.006438 3.243085 3.280420 3.673598 4.667825 17 C 3.617900 4.453806 4.206352 3.676563 4.773583 18 H 3.243086 5.006541 4.225276 4.238714 5.327996 19 O 3.815667 5.124746 5.328717 3.841586 4.824386 20 O 5.124864 3.815407 4.763289 3.340656 4.238513 21 C 4.819754 4.819494 5.657440 3.673227 4.526747 22 H 4.707219 4.706901 5.850639 3.226373 3.892436 23 H 5.769563 5.769283 6.603631 4.746522 5.559806 11 12 13 14 15 11 H 0.000000 12 C 2.179401 0.000000 13 H 2.885260 1.109732 0.000000 14 H 2.275255 1.113479 1.773321 0.000000 15 C 2.943315 3.676512 4.773523 3.423541 0.000000 16 H 3.344607 4.238660 5.327964 4.216588 1.068169 17 C 3.423724 3.382685 4.441296 2.943032 1.344461 18 H 4.216761 3.673468 4.667643 3.344256 2.244566 19 O 3.393396 3.340603 4.238365 2.491549 2.261114 20 O 2.491756 3.841600 4.824378 3.393357 1.406020 21 C 2.851591 3.673244 4.526690 2.851570 2.290506 22 H 2.372265 3.226437 3.892418 2.372390 3.017959 23 H 3.860947 4.746539 5.559743 3.860930 2.978643 16 17 18 19 20 16 H 0.000000 17 C 2.244566 0.000000 18 H 2.898630 1.068168 0.000000 19 O 3.322583 1.406021 2.068566 0.000000 20 O 2.068565 2.261113 3.322582 2.332341 0.000000 21 C 3.262133 2.290506 3.262133 1.457218 1.457218 22 H 3.921620 3.017961 3.921622 2.083949 2.083948 23 H 3.884806 2.978643 3.884805 2.083443 2.083443 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097970 1.863351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599811 0.8470811 0.8157409 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8873417940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573017146983E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000701428 0.000001603 0.000167107 2 6 0.000554152 -0.000001649 0.000078127 3 6 0.000554071 0.000001678 0.000078038 4 6 0.000701322 -0.000001558 0.000167026 5 1 0.000069374 -0.000000611 0.000022465 6 1 0.000048513 -0.000000388 0.000007973 7 1 0.000048494 0.000000389 0.000007955 8 1 0.000069353 0.000000613 0.000022444 9 6 0.000344231 -0.000002113 -0.000053870 10 1 0.000012367 0.000000420 -0.000000388 11 1 0.000031992 0.000001645 -0.000020360 12 6 0.000344021 0.000002144 -0.000054002 13 1 0.000012297 -0.000000400 -0.000000404 14 1 0.000031984 -0.000001673 -0.000020418 15 6 -0.000484901 -0.000001137 0.000026014 16 1 -0.000035185 0.000000449 0.000008168 17 6 -0.000484834 0.000001059 0.000026033 18 1 -0.000035174 -0.000000459 0.000008171 19 8 -0.000865592 -0.000000441 -0.000166398 20 8 -0.000865770 0.000000416 -0.000166461 21 6 -0.000645766 0.000000010 -0.000118453 22 1 -0.000052453 -0.000000002 -0.000009789 23 1 -0.000053926 0.000000006 -0.000008977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865770 RMS 0.000252309 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 = 0.002207213 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01837 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202455 0.730835 -0.633363 2 6 0 1.615534 1.420467 0.356400 3 6 0 1.615429 -1.420463 0.356468 4 6 0 2.202383 -0.730922 -0.633339 5 1 0 2.707969 1.222913 -1.460815 6 1 0 1.613929 2.509353 0.376601 7 1 0 1.613716 -2.509348 0.376704 8 1 0 2.707818 -1.223077 -1.460794 9 6 0 0.906507 -0.771281 1.506950 10 1 0 1.354927 -1.138335 2.453366 11 1 0 -0.145127 -1.137240 1.507441 12 6 0 0.906487 0.771393 1.506866 13 1 0 1.354768 1.138559 2.453303 14 1 0 -0.145158 1.137329 1.507175 15 6 0 -1.066280 -0.672177 -1.247819 16 1 0 -0.572181 -1.449202 -1.789226 17 6 0 -1.066332 0.672281 -1.247761 18 1 0 -0.572296 1.449393 -1.789100 19 8 0 -1.925839 1.166153 -0.250702 20 8 0 -1.925750 -1.166203 -0.250807 21 6 0 -2.524432 -0.000077 0.385792 22 1 0 -2.244778 -0.000114 1.446604 23 1 0 -3.600639 -0.000108 0.168367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 2.840930 0.000000 4 C 1.461757 2.439764 1.341528 0.000000 5 H 1.087365 2.129487 3.388745 2.181239 0.000000 6 H 2.128265 1.089074 3.929868 3.444653 2.495586 7 H 3.444653 3.929868 1.089075 2.128266 4.301586 8 H 2.181240 3.388746 2.129487 1.087365 2.445989 9 C 2.918351 2.574926 1.499206 2.502351 4.003712 10 H 3.706750 3.318531 2.131769 3.226750 4.767287 11 H 3.685633 3.311599 2.122384 3.202942 4.745632 12 C 2.502350 1.499205 2.574927 2.918351 3.500906 13 H 3.226812 2.131777 3.318622 3.706854 4.142293 14 H 3.202878 2.122378 3.311510 3.685527 4.117843 15 C 3.609796 3.760958 3.213290 3.326438 4.228674 16 H 3.713110 4.198191 3.064386 3.090341 4.243517 17 C 3.326542 3.213335 3.760979 3.609846 3.820201 18 H 3.090517 3.064410 4.198294 3.713273 3.304421 19 O 4.168781 3.602023 4.427168 4.559333 4.789548 20 O 4.559296 4.427218 3.601858 4.168606 5.351948 21 C 4.890436 4.377000 4.376849 4.890352 5.681873 22 H 4.963711 4.255421 4.255231 4.963616 5.871847 23 H 5.903638 5.409423 5.409265 5.903548 6.629370 6 7 8 9 10 6 H 0.000000 7 H 5.018701 0.000000 8 H 4.301586 2.495586 0.000000 9 C 3.541284 2.190543 3.500906 0.000000 10 H 4.205432 2.501834 4.142239 1.109735 0.000000 11 H 4.203656 2.500955 4.117898 1.113490 1.773397 12 C 2.190543 3.541285 4.003712 1.542674 2.178077 13 H 2.501786 4.205537 4.767412 2.178075 2.276894 14 H 2.501007 4.203553 4.745506 2.179172 2.885165 15 C 4.465914 3.632719 3.820034 3.389758 4.447282 16 H 5.013984 3.254736 3.304148 3.675713 4.670114 17 C 3.632792 4.465905 4.228708 3.682987 4.779034 18 H 3.254743 5.014078 4.243704 4.240542 5.330013 19 O 3.837662 5.141147 5.351963 3.855537 4.835915 20 O 5.141272 3.837399 4.789285 3.356688 4.251608 21 C 4.839768 4.839503 5.681729 3.690947 4.540916 22 H 4.725669 4.725348 5.871695 3.244832 3.907300 23 H 5.790723 5.790439 6.629211 4.764543 5.574443 11 12 13 14 15 11 H 0.000000 12 C 2.179168 0.000000 13 H 2.885066 1.109734 0.000000 14 H 2.274569 1.113493 1.773397 0.000000 15 C 2.942153 3.682932 4.778969 3.422393 0.000000 16 H 3.338818 4.240486 5.329981 4.211740 1.068187 17 C 3.422590 3.389661 4.447135 2.941854 1.344458 18 H 4.211927 3.675578 4.669923 3.338452 2.244563 19 O 3.401120 3.356628 4.251445 2.502356 2.261092 20 O 2.502577 3.855549 4.835901 3.401069 1.405981 21 C 2.865716 3.690959 4.540847 2.865683 2.290548 22 H 2.388575 3.244892 3.907270 2.388692 3.016694 23 H 3.876435 4.764554 5.574366 3.876405 2.979973 16 17 18 19 20 16 H 0.000000 17 C 2.244563 0.000000 18 H 2.898595 1.068187 0.000000 19 O 3.322578 1.405983 2.068568 0.000000 20 O 2.068567 2.261092 3.322578 2.332355 0.000000 21 C 3.262200 2.290549 3.262201 1.457233 1.457233 22 H 3.920208 3.016696 3.920210 2.083926 2.083926 23 H 3.886335 2.979973 3.886334 2.083444 2.083443 21 22 23 21 C 0.000000 22 H 1.097054 0.000000 23 H 1.097950 1.863396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624433 0.8395300 0.8082174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4255270645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574480736697E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000653447 0.000002670 0.000151542 2 6 0.000492823 -0.000003323 0.000051348 3 6 0.000492721 0.000003352 0.000051241 4 6 0.000653322 -0.000002624 0.000151450 5 1 0.000065595 -0.000000809 0.000022276 6 1 0.000042655 -0.000000501 0.000005433 7 1 0.000042632 0.000000501 0.000005412 8 1 0.000065572 0.000000810 0.000022251 9 6 0.000279617 -0.000002558 -0.000083099 10 1 0.000006635 0.000000632 -0.000003552 11 1 0.000027306 0.000001583 -0.000022900 12 6 0.000279398 0.000002598 -0.000083241 13 1 0.000006558 -0.000000612 -0.000003574 14 1 0.000027303 -0.000001613 -0.000022964 15 6 -0.000411352 -0.000001143 0.000062265 16 1 -0.000028735 0.000000666 0.000011993 17 6 -0.000411290 0.000001061 0.000062278 18 1 -0.000028724 -0.000000677 0.000011996 19 8 -0.000772040 -0.000001042 -0.000125601 20 8 -0.000772203 0.000001015 -0.000125656 21 6 -0.000607618 0.000000009 -0.000117244 22 1 -0.000053610 -0.000000002 -0.000008320 23 1 -0.000050013 0.000000006 -0.000013335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772203 RMS 0.000226417 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 = 0.003039433 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27601 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216472 0.730835 -0.630234 2 6 0 1.625836 1.420477 0.357289 3 6 0 1.625728 -1.420473 0.357354 4 6 0 2.216397 -0.730922 -0.630213 5 1 0 2.725262 1.222903 -1.455703 6 1 0 1.624566 2.509357 0.377701 7 1 0 1.624346 -2.509352 0.377798 8 1 0 2.725103 -1.223066 -1.455687 9 6 0 0.912047 -0.771283 1.504874 10 1 0 1.356470 -1.138363 2.453168 11 1 0 -0.139708 -1.136927 1.501011 12 6 0 0.912022 0.771396 1.504787 13 1 0 1.356293 1.138594 2.453105 14 1 0 -0.139745 1.137010 1.500728 15 6 0 -1.074615 -0.672176 -1.246173 16 1 0 -0.578595 -1.449186 -1.785881 17 6 0 -1.074665 0.672279 -1.246114 18 1 0 -0.578706 1.449374 -1.785755 19 8 0 -1.938027 1.166156 -0.252438 20 8 0 -1.937941 -1.166206 -0.252544 21 6 0 -2.537481 -0.000076 0.383278 22 1 0 -2.259117 -0.000114 1.444431 23 1 0 -3.613384 -0.000107 0.164435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439761 2.840950 0.000000 4 C 1.461757 2.439762 1.341514 0.000000 5 H 1.087381 2.129487 3.388744 2.181240 0.000000 6 H 2.128245 1.089072 3.929883 3.444642 2.495569 7 H 3.444642 3.929883 1.089072 2.128245 4.301566 8 H 2.181240 3.388745 2.129487 1.087380 2.445969 9 C 2.918317 2.574929 1.499196 2.502309 4.003691 10 H 3.706868 3.318573 2.131788 3.226874 4.767435 11 H 3.685421 3.311429 2.122525 3.202840 4.745420 12 C 2.502309 1.499196 2.574930 2.918317 3.500885 13 H 3.226942 2.131796 3.318673 3.706982 4.142459 14 H 3.202771 2.122518 3.311331 3.685307 4.117783 15 C 3.630300 3.773953 3.228482 3.348674 4.251387 16 H 3.728326 4.205670 3.074625 3.108610 4.261988 17 C 3.348780 3.228531 3.773969 3.630344 3.845330 18 H 3.108786 3.074651 4.205766 3.728481 3.328127 19 O 4.194294 3.624578 4.445541 4.582669 4.816361 20 O 4.582637 4.445597 3.624412 4.194119 5.375955 21 C 4.915436 4.399074 4.398921 4.915349 5.707363 22 H 4.986925 4.277010 4.276818 4.986827 5.894962 23 H 5.928997 5.431821 5.431662 5.928905 6.655752 6 7 8 9 10 6 H 0.000000 7 H 5.018709 0.000000 8 H 4.301567 2.495570 0.000000 9 C 3.541300 2.190560 3.500886 0.000000 10 H 4.205390 2.501705 4.142400 1.109739 0.000000 11 H 4.203556 2.501408 4.117842 1.113507 1.773458 12 C 2.190560 3.541301 4.003692 1.542679 2.178105 13 H 2.501652 4.205504 4.767571 2.178102 2.276957 14 H 2.501464 4.203444 4.745283 2.178960 2.884982 15 C 4.477130 3.646490 3.845157 3.394835 4.451138 16 H 5.020465 3.264721 3.327849 3.675681 4.670184 17 C 3.646572 4.477112 4.251411 3.687659 4.782628 18 H 3.264738 5.020550 4.262164 4.240508 5.330081 19 O 3.859188 5.157233 5.375962 3.868428 4.846114 20 O 5.157367 3.858920 4.816095 3.371485 4.263191 21 C 4.860034 4.859763 5.707214 3.708366 4.554448 22 H 4.745351 4.745025 5.894806 3.264143 3.922452 23 H 5.811972 5.811683 6.655588 4.782365 5.588683 11 12 13 14 15 11 H 0.000000 12 C 2.178955 0.000000 13 H 2.884874 1.109738 0.000000 14 H 2.273937 1.113510 1.773458 0.000000 15 C 2.938889 3.687601 4.782557 3.419445 0.000000 16 H 3.330734 4.240450 5.330047 4.205092 1.068207 17 C 3.419659 3.394732 4.450981 2.938570 1.344454 18 H 4.205295 3.675540 4.669983 3.330350 2.244560 19 O 3.407745 3.371417 4.263011 2.511625 2.261073 20 O 2.511863 3.868437 4.846093 3.407679 1.405950 21 C 2.879423 3.708372 4.554364 2.879375 2.290590 22 H 2.405710 3.264198 3.922405 2.405817 3.015636 23 H 3.891687 4.782370 5.588590 3.891643 2.981081 16 17 18 19 20 16 H 0.000000 17 C 2.244560 0.000000 18 H 2.898561 1.068207 0.000000 19 O 3.322577 1.405952 2.068581 0.000000 20 O 2.068580 2.261073 3.322577 2.332362 0.000000 21 C 3.262270 2.290591 3.262270 1.457250 1.457249 22 H 3.919041 3.015637 3.919043 2.083902 2.083902 23 H 3.887611 2.981081 3.887609 2.083452 2.083452 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.097934 1.863446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655026 0.8322458 0.8008343 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9853436677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.575802425406E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-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 0.000608479 0.000003886 0.000138530 2 6 0.000439504 -0.000005186 0.000029302 3 6 0.000439381 0.000005218 0.000029174 4 6 0.000608338 -0.000003839 0.000138425 5 1 0.000061786 -0.000001046 0.000022291 6 1 0.000037673 -0.000000653 0.000003414 7 1 0.000037646 0.000000653 0.000003390 8 1 0.000061761 0.000001046 0.000022261 9 6 0.000224096 -0.000003102 -0.000107146 10 1 0.000001596 0.000000858 -0.000006449 11 1 0.000023548 0.000001590 -0.000024989 12 6 0.000223866 0.000003151 -0.000107298 13 1 0.000001513 -0.000000838 -0.000006477 14 1 0.000023553 -0.000001623 -0.000025057 15 6 -0.000348530 -0.000001129 0.000091535 16 1 -0.000023369 0.000000923 0.000015158 17 6 -0.000348471 0.000001044 0.000091545 18 1 -0.000023360 -0.000000935 0.000015160 19 8 -0.000689768 -0.000001808 -0.000092166 20 8 -0.000689919 0.000001777 -0.000092211 21 6 -0.000569754 0.000000009 -0.000114420 22 1 -0.000053836 -0.000000002 -0.000007629 23 1 -0.000045732 0.000000006 -0.000016343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689919 RMS 0.000204195 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 = 0.004186725 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53364 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230871 0.730836 -0.627120 2 6 0 1.635950 1.420486 0.357806 3 6 0 1.635838 -1.420481 0.357868 4 6 0 2.230792 -0.730921 -0.627101 5 1 0 2.743364 1.222894 -1.450321 6 1 0 1.634936 2.509361 0.378390 7 1 0 1.634706 -2.509355 0.378481 8 1 0 2.743196 -1.223056 -1.450312 9 6 0 0.916886 -0.771285 1.502078 10 1 0 1.356900 -1.138382 2.452425 11 1 0 -0.134963 -1.136640 1.493438 12 6 0 0.916856 0.771399 1.501987 13 1 0 1.356701 1.138622 2.452362 14 1 0 -0.135008 1.136715 1.493136 15 6 0 -1.082359 -0.672175 -1.243751 16 1 0 -0.584160 -1.449171 -1.781513 17 6 0 -1.082409 0.672276 -1.243692 18 1 0 -0.584269 1.449355 -1.781387 19 8 0 -1.950047 1.166156 -0.253785 20 8 0 -1.949964 -1.166207 -0.253891 21 6 0 -2.550943 -0.000076 0.380609 22 1 0 -2.274825 -0.000115 1.442351 23 1 0 -3.626344 -0.000105 0.159375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 2.840967 0.000000 4 C 1.461757 2.439761 1.341502 0.000000 5 H 1.087396 2.129491 3.388745 2.181241 0.000000 6 H 2.128225 1.089070 3.929896 3.444632 2.495556 7 H 3.444631 3.929896 1.089070 2.128225 4.301549 8 H 2.181241 3.388746 2.129491 1.087396 2.445949 9 C 2.918289 2.574932 1.499188 2.502276 4.003678 10 H 3.706939 3.318600 2.131796 3.226948 4.767529 11 H 3.685296 3.311297 2.122692 3.202826 4.745301 12 C 2.502275 1.499187 2.574933 2.918289 3.500872 13 H 3.227022 2.131805 3.318709 3.707063 4.142568 14 H 3.202750 2.122685 3.311190 3.685170 4.117814 15 C 3.650503 3.785950 3.242490 3.370561 4.274356 16 H 3.742920 4.211948 3.083207 3.126101 4.280424 17 C 3.370670 3.242543 3.785960 3.650541 3.870713 18 H 3.126278 3.083237 4.212036 3.743067 3.351721 19 O 4.220066 3.646656 4.463561 4.606266 4.843865 20 O 4.606240 4.463623 3.646488 4.219891 5.400609 21 C 4.941204 4.421378 4.421221 4.941114 5.733903 22 H 5.011815 4.299826 4.299631 5.011716 5.919926 23 H 5.954815 5.454282 5.454120 5.954720 6.682816 6 7 8 9 10 6 H 0.000000 7 H 5.018716 0.000000 8 H 4.301549 2.495556 0.000000 9 C 3.541315 2.190576 3.500873 0.000000 10 H 4.205348 2.501597 4.142504 1.109744 0.000000 11 H 4.203474 2.501841 4.117880 1.113528 1.773503 12 C 2.190576 3.541316 4.003678 1.542684 2.178126 13 H 2.501539 4.205473 4.767678 2.178123 2.277004 14 H 2.501903 4.203352 4.745151 2.178767 2.884804 15 C 4.487450 3.659141 3.870531 3.397997 4.452982 16 H 5.025887 3.273062 3.351436 3.673505 4.668033 17 C 3.659234 4.487420 4.274368 3.690569 4.784348 18 H 3.273090 5.025960 4.280586 4.238615 5.328197 19 O 3.880199 5.172968 5.400605 3.880211 4.854932 20 O 5.173111 3.879923 4.843594 3.384999 4.273204 21 C 4.880457 4.880179 5.733747 3.725358 4.567209 22 H 4.766100 4.765767 5.919765 3.284096 3.937680 23 H 5.833220 5.832924 6.682645 4.799845 5.602364 11 12 13 14 15 11 H 0.000000 12 C 2.178762 0.000000 13 H 2.884685 1.109743 0.000000 14 H 2.273354 1.113531 1.773503 0.000000 15 C 2.933512 3.690507 4.784271 3.414690 0.000000 16 H 3.320355 4.238555 5.328161 4.196649 1.068229 17 C 3.414925 3.397887 4.452813 2.933172 1.344451 18 H 4.196871 3.673356 4.667820 3.319951 2.244558 19 O 3.413236 3.384922 4.273004 2.519318 2.261056 20 O 2.519576 3.880216 4.854902 3.413153 1.405925 21 C 2.892598 3.725357 4.567107 2.892533 2.290633 22 H 2.423490 3.284146 3.937616 2.423587 3.014761 23 H 3.906556 4.799843 5.602252 3.906495 2.981996 16 17 18 19 20 16 H 0.000000 17 C 2.244557 0.000000 18 H 2.898526 1.068228 0.000000 19 O 3.322579 1.405927 2.068603 0.000000 20 O 2.068602 2.261056 3.322579 2.332362 0.000000 21 C 3.262343 2.290634 3.262343 1.457267 1.457267 22 H 3.918087 3.014762 3.918090 2.083877 2.083877 23 H 3.888666 2.981996 3.888665 2.083468 2.083467 21 22 23 21 C 0.000000 22 H 1.097058 0.000000 23 H 1.097922 1.863500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691510 0.8252495 0.7936195 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5683807481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577002793577E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000566436 0.000005213 0.000127899 2 6 0.000393035 -0.000007201 0.000011323 3 6 0.000392893 0.000007234 0.000011173 4 6 0.000566276 -0.000005162 0.000127783 5 1 0.000057972 -0.000001312 0.000022484 6 1 0.000033390 -0.000000830 0.000001811 7 1 0.000033360 0.000000831 0.000001783 8 1 0.000057945 0.000001310 0.000022449 9 6 0.000177073 -0.000003715 -0.000126290 10 1 -0.000002709 0.000001094 -0.000009091 11 1 0.000020642 0.000001641 -0.000026560 12 6 0.000176840 0.000003777 -0.000126449 13 1 -0.000002799 -0.000001076 -0.000009128 14 1 0.000020654 -0.000001676 -0.000026631 15 6 -0.000295542 -0.000001110 0.000114297 16 1 -0.000019010 0.000001207 0.000017676 17 6 -0.000295488 0.000001019 0.000114301 18 1 -0.000019001 -0.000001219 0.000017677 19 8 -0.000617469 -0.000002699 -0.000065138 20 8 -0.000617609 0.000002664 -0.000065174 21 6 -0.000532393 0.000000008 -0.000110390 22 1 -0.000053298 -0.000000002 -0.000007579 23 1 -0.000041194 0.000000006 -0.000018227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617609 RMS 0.000185112 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 = 0.005679550 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79128 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245583 0.730837 -0.624016 2 6 0 1.645849 1.420494 0.357970 3 6 0 1.645733 -1.420488 0.358028 4 6 0 2.245500 -0.730921 -0.624000 5 1 0 2.762181 1.222886 -1.444673 6 1 0 1.645021 2.509365 0.378694 7 1 0 1.644781 -2.509358 0.378777 8 1 0 2.762002 -1.223046 -1.444671 9 6 0 0.921023 -0.771287 1.498587 10 1 0 1.356228 -1.138393 2.451149 11 1 0 -0.130890 -1.136377 1.484762 12 6 0 0.920986 0.771401 1.498492 13 1 0 1.356003 1.138642 2.451086 14 1 0 -0.130943 1.136444 1.484437 15 6 0 -1.089521 -0.672174 -1.240601 16 1 0 -0.588908 -1.449154 -1.776186 17 6 0 -1.089569 0.672272 -1.240542 18 1 0 -0.589014 1.449336 -1.776060 19 8 0 -1.961862 1.166153 -0.254762 20 8 0 -1.961782 -1.166205 -0.254869 21 6 0 -2.564710 -0.000076 0.377824 22 1 0 -2.291687 -0.000115 1.440367 23 1 0 -3.639428 -0.000103 0.153337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 2.840982 0.000000 4 C 1.461758 2.439760 1.341493 0.000000 5 H 1.087411 2.129499 3.388747 2.181243 0.000000 6 H 2.128206 1.089068 3.929907 3.444622 2.495544 7 H 3.444622 3.929907 1.089068 2.128207 4.301534 8 H 2.181243 3.388748 2.129499 1.087411 2.445932 9 C 2.918267 2.574934 1.499180 2.502248 4.003670 10 H 3.706968 3.318612 2.131794 3.226977 4.767575 11 H 3.685248 3.311201 2.122884 3.202889 4.745268 12 C 2.502248 1.499180 2.574936 2.918267 3.500865 13 H 3.227059 2.131804 3.318731 3.707104 4.142628 14 H 3.202806 2.122876 3.311083 3.685110 4.117927 15 C 3.670359 3.796964 3.255334 3.392051 4.297500 16 H 3.756887 4.217066 3.090196 3.142811 4.298779 17 C 3.392163 3.255393 3.796965 3.670389 3.896257 18 H 3.142990 3.090231 4.217145 3.757024 3.375146 19 O 4.245992 3.668203 4.481179 4.630024 4.871929 20 O 4.630006 4.481248 3.668033 4.245815 5.425791 21 C 4.967579 4.443785 4.443624 4.967485 5.761328 22 H 5.038134 4.323645 4.323447 5.038031 5.946492 23 H 5.980962 5.476689 5.476524 5.980863 6.710435 6 7 8 9 10 6 H 0.000000 7 H 5.018723 0.000000 8 H 4.301534 2.495545 0.000000 9 C 3.541329 2.190591 3.500866 0.000000 10 H 4.205307 2.501507 4.142558 1.109750 0.000000 11 H 4.203412 2.502256 4.117999 1.113553 1.773535 12 C 2.190592 3.541331 4.003670 1.542689 2.178142 13 H 2.501444 4.205444 4.767738 2.178139 2.277035 14 H 2.502324 4.203279 4.745103 2.178594 2.884630 15 C 4.496891 3.670699 3.896066 3.399303 4.452871 16 H 5.030290 3.279827 3.374852 3.669269 4.663742 17 C 3.670805 4.496847 4.297499 3.691771 4.784246 18 H 3.279869 5.030349 4.298925 4.234937 5.324434 19 O 3.900652 5.188316 5.425776 3.890878 4.862367 20 O 5.188472 3.900366 4.871652 3.397224 4.281646 21 C 4.900932 4.900644 5.761164 3.741819 4.579104 22 H 4.787725 4.787385 5.946325 3.304482 3.952801 23 H 5.854367 5.854062 6.710255 4.816859 5.615355 11 12 13 14 15 11 H 0.000000 12 C 2.178588 0.000000 13 H 2.884500 1.109748 0.000000 14 H 2.272821 1.113556 1.773534 0.000000 15 C 2.926100 3.691704 4.784161 3.408197 0.000000 16 H 3.307778 4.234875 5.324397 4.186492 1.068252 17 C 3.408454 3.399186 4.452689 2.925736 1.344447 18 H 4.186735 3.669113 4.663517 3.307351 2.244555 19 O 3.417609 3.397137 4.281425 2.525463 2.261041 20 O 2.525742 3.890880 4.862326 3.417507 1.405906 21 C 2.905163 3.741811 4.578983 2.905081 2.290676 22 H 2.441742 3.304525 3.952716 2.441828 3.014043 23 H 3.920925 4.816849 5.615222 3.920846 2.982745 16 17 18 19 20 16 H 0.000000 17 C 2.244555 0.000000 18 H 2.898490 1.068251 0.000000 19 O 3.322584 1.405908 2.068635 0.000000 20 O 2.068634 2.261041 3.322584 2.332359 0.000000 21 C 3.262419 2.290677 3.262420 1.457286 1.457286 22 H 3.917319 3.014045 3.917321 2.083850 2.083850 23 H 3.889535 2.982746 3.889533 2.083489 2.083488 21 22 23 21 C 0.000000 22 H 1.097060 0.000000 23 H 1.097913 1.863559 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733657 0.8185515 0.7865932 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1753516841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.578098932451E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-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 0.000527041 0.000006613 0.000119367 2 6 0.000352478 -0.000009299 -0.000003099 3 6 0.000352314 0.000009335 -0.000003274 4 6 0.000526865 -0.000006558 0.000119241 5 1 0.000054163 -0.000001598 0.000022805 6 1 0.000029682 -0.000001023 0.000000550 7 1 0.000029648 0.000001024 0.000000518 8 1 0.000054137 0.000001594 0.000022764 9 6 0.000137916 -0.000004362 -0.000140797 10 1 -0.000006270 0.000001334 -0.000011462 11 1 0.000018479 0.000001711 -0.000027579 12 6 0.000137685 0.000004438 -0.000140961 13 1 -0.000006365 -0.000001318 -0.000011508 14 1 0.000018501 -0.000001749 -0.000027652 15 6 -0.000251460 -0.000001086 0.000130961 16 1 -0.000015563 0.000001495 0.000019555 17 6 -0.000251409 0.000000987 0.000130961 18 1 -0.000015554 -0.000001508 0.000019555 19 8 -0.000553872 -0.000003650 -0.000043627 20 8 -0.000554004 0.000003610 -0.000043653 21 6 -0.000495730 0.000000007 -0.000105481 22 1 -0.000052130 -0.000000001 -0.000007988 23 1 -0.000036554 0.000000005 -0.000019197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554004 RMS 0.000168639 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 = 0.007512886 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04893 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260543 0.730838 -0.620911 2 6 0 1.655517 1.420501 0.357809 3 6 0 1.655394 -1.420493 0.357864 4 6 0 2.260454 -0.730920 -0.620899 5 1 0 2.781611 1.222879 -1.438762 6 1 0 1.654811 2.509368 0.378643 7 1 0 1.654558 -2.509360 0.378716 8 1 0 2.781419 -1.223037 -1.438770 9 6 0 0.924483 -0.771289 1.494447 10 1 0 1.354509 -1.138395 2.449366 11 1 0 -0.127454 -1.136139 1.475065 12 6 0 0.924440 0.771404 1.494348 13 1 0 1.354257 1.138654 2.449303 14 1 0 -0.127516 1.136198 1.474714 15 6 0 -1.096134 -0.672174 -1.236795 16 1 0 -0.592910 -1.449137 -1.769999 17 6 0 -1.096181 0.672269 -1.236736 18 1 0 -0.593013 1.449314 -1.769873 19 8 0 -1.973447 1.166149 -0.255400 20 8 0 -1.973369 -1.166202 -0.255508 21 6 0 -2.578679 -0.000076 0.374958 22 1 0 -2.309477 -0.000116 1.438478 23 1 0 -3.652549 -0.000102 0.146485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439760 2.840994 0.000000 4 C 1.461759 2.439761 1.341486 0.000000 5 H 1.087426 2.129510 3.388752 2.181246 0.000000 6 H 2.128189 1.089067 3.929916 3.444613 2.495535 7 H 3.444613 3.929917 1.089067 2.128189 4.301520 8 H 2.181246 3.388753 2.129509 1.087426 2.445916 9 C 2.918250 2.574937 1.499173 2.502227 4.003666 10 H 3.706957 3.318609 2.131782 3.226965 4.767575 11 H 3.685274 3.311140 2.123098 3.203026 4.745314 12 C 2.502226 1.499173 2.574938 2.918250 3.500863 13 H 3.227055 2.131793 3.318740 3.707107 4.142642 14 H 3.202934 2.123090 3.311011 3.685122 4.118115 15 C 3.689856 3.807050 3.267082 3.413131 4.320755 16 H 3.770264 4.221115 3.095722 3.158790 4.317033 17 C 3.413248 3.267149 3.807041 3.689877 3.921894 18 H 3.158972 3.095763 4.221184 3.770390 3.398381 19 O 4.271974 3.689187 4.498367 4.653857 4.900422 20 O 4.653847 4.498445 3.689013 4.271796 5.451388 21 C 4.994403 4.466178 4.466011 4.994305 5.789465 22 H 5.065616 4.348238 4.348035 5.065509 5.974396 23 H 6.007315 5.498939 5.498769 6.007211 6.738479 6 7 8 9 10 6 H 0.000000 7 H 5.018728 0.000000 8 H 4.301521 2.495535 0.000000 9 C 3.541343 2.190607 3.500864 0.000000 10 H 4.205265 2.501433 4.142564 1.109756 0.000000 11 H 4.203371 2.502656 4.118194 1.113581 1.773551 12 C 2.190607 3.541344 4.003666 1.542693 2.178153 13 H 2.501364 4.205415 4.767755 2.178150 2.277049 14 H 2.502730 4.203224 4.745132 2.178439 2.884461 15 C 4.505502 3.681227 3.921691 3.398882 4.450932 16 H 5.033753 3.285142 3.398077 3.663137 4.657472 17 C 3.681350 4.505442 4.320738 3.691382 4.782440 18 H 3.285202 5.033797 4.317161 4.229617 5.318934 19 O 3.920524 5.203258 5.451360 3.900466 4.868467 20 O 5.203428 3.920225 4.900138 3.408203 4.288576 21 C 4.921358 4.921059 5.789291 3.757682 4.590088 22 H 4.810025 4.809675 5.974221 3.325108 3.967665 23 H 5.875322 5.875006 6.738290 4.833317 5.627575 11 12 13 14 15 11 H 0.000000 12 C 2.178433 0.000000 13 H 2.884318 1.109755 0.000000 14 H 2.272336 1.113585 1.773551 0.000000 15 C 2.916811 3.691310 4.782345 3.400104 0.000000 16 H 3.293184 4.229552 5.318894 4.174770 1.068276 17 C 3.400386 3.398757 4.450735 2.916419 1.344443 18 H 4.175037 3.662972 4.657233 3.292730 2.244552 19 O 3.420925 3.408106 4.288331 2.530148 2.261028 20 O 2.530452 3.900463 4.868414 3.420802 1.405891 21 C 2.917084 3.757667 4.589945 2.916981 2.290721 22 H 2.460307 3.325144 3.967557 2.460381 3.013461 23 H 3.934717 4.833299 5.627418 3.934618 2.983354 16 17 18 19 20 16 H 0.000000 17 C 2.244552 0.000000 18 H 2.898451 1.068276 0.000000 19 O 3.322592 1.405893 2.068674 0.000000 20 O 2.068673 2.261027 3.322592 2.332352 0.000000 21 C 3.262499 2.290722 3.262500 1.457305 1.457305 22 H 3.916707 3.013463 3.916710 2.083822 2.083822 23 H 3.890246 2.983354 3.890244 2.083516 2.083515 21 22 23 21 C 0.000000 22 H 1.097062 0.000000 23 H 1.097905 1.863622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781098 0.8121496 0.7797662 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8059481027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579104539579E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000489925 0.000008034 0.000112588 2 6 0.000317028 -0.000011406 -0.000014373 3 6 0.000316847 0.000011446 -0.000014575 4 6 0.000489729 -0.000007974 0.000112449 5 1 0.000050362 -0.000001888 0.000023185 6 1 0.000026455 -0.000001220 -0.000000423 7 1 0.000026419 0.000001220 -0.000000459 8 1 0.000050336 0.000001882 0.000023139 9 6 0.000105972 -0.000005001 -0.000150911 10 1 -0.000009089 0.000001568 -0.000013530 11 1 0.000016939 0.000001782 -0.000028041 12 6 0.000105746 0.000005090 -0.000151077 13 1 -0.000009189 -0.000001555 -0.000013585 14 1 0.000016972 -0.000001820 -0.000028116 15 6 -0.000215319 -0.000001059 0.000141929 16 1 -0.000012916 0.000001766 0.000020800 17 6 -0.000215271 0.000000951 0.000141922 18 1 -0.000012909 -0.000001780 0.000020798 19 8 -0.000497796 -0.000004579 -0.000026838 20 8 -0.000497922 0.000004533 -0.000026852 21 6 -0.000459907 0.000000006 -0.000099933 22 1 -0.000050435 -0.000000001 -0.000008663 23 1 -0.000031976 0.000000005 -0.000019435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497922 RMS 0.000154269 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 = 0.009627352 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30659 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275693 0.730840 -0.617790 2 6 0 1.664948 1.420507 0.357361 3 6 0 1.664819 -1.420497 0.357410 4 6 0 2.275598 -0.730920 -0.617784 5 1 0 2.801552 1.222873 -1.432593 6 1 0 1.664307 2.509371 0.378275 7 1 0 1.664037 -2.509362 0.378335 8 1 0 2.801345 -1.223029 -1.432613 9 6 0 0.927322 -0.771290 1.489721 10 1 0 1.351840 -1.138388 2.447114 11 1 0 -0.124598 -1.135925 1.464458 12 6 0 0.927271 0.771407 1.489616 13 1 0 1.351557 1.138658 2.447050 14 1 0 -0.124669 1.135976 1.464078 15 6 0 -1.102261 -0.672173 -1.232425 16 1 0 -0.596269 -1.449118 -1.763080 17 6 0 -1.102306 0.672265 -1.232366 18 1 0 -0.596369 1.449291 -1.762955 19 8 0 -1.984790 1.166144 -0.255735 20 8 0 -1.984716 -1.166198 -0.255842 21 6 0 -2.592756 -0.000076 0.372044 22 1 0 -2.327972 -0.000116 1.436675 23 1 0 -3.665634 -0.000100 0.138986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439761 2.841004 0.000000 4 C 1.461760 2.439762 1.341481 0.000000 5 H 1.087441 2.129522 3.388758 2.181249 0.000000 6 H 2.128171 1.089065 3.929924 3.444604 2.495526 7 H 3.444604 3.929925 1.089066 2.128171 4.301509 8 H 2.181250 3.388759 2.129522 1.087441 2.445902 9 C 2.918237 2.574938 1.499167 2.502210 4.003667 10 H 3.706906 3.318590 2.131761 3.226911 4.767530 11 H 3.685372 3.311115 2.123334 3.203233 4.745439 12 C 2.502209 1.499166 2.574939 2.918237 3.500866 13 H 3.227010 2.131772 3.318736 3.707072 4.142610 14 H 3.203131 2.123325 3.310972 3.685205 4.118377 15 C 3.709016 3.816304 3.277850 3.433827 4.344080 16 H 3.783130 4.224230 3.099970 3.174135 4.335198 17 C 3.433950 3.277926 3.816284 3.709027 3.947578 18 H 3.174321 3.100020 4.224287 3.783243 3.421443 19 O 4.297940 3.709606 4.515120 4.677696 4.929228 20 O 4.677696 4.515208 3.709427 4.297760 5.477295 21 C 5.021534 4.488465 4.488291 5.021430 5.818151 22 H 5.094002 4.373386 4.373177 5.093892 6.003368 23 H 6.033767 5.520952 5.520776 6.033658 6.766832 6 7 8 9 10 6 H 0.000000 7 H 5.018733 0.000000 8 H 4.301509 2.495526 0.000000 9 C 3.541356 2.190621 3.500867 0.000000 10 H 4.205220 2.501376 4.142524 1.109764 0.000000 11 H 4.203351 2.503039 4.118464 1.113612 1.773552 12 C 2.190621 3.541357 4.003667 1.542697 2.178158 13 H 2.501300 4.205386 4.767729 2.178155 2.277046 14 H 2.503121 4.203189 4.745238 2.178304 2.884297 15 C 4.513366 3.690829 3.947361 3.396927 4.447355 16 H 5.036391 3.289188 3.421126 3.655338 4.649453 17 C 3.690972 4.513287 4.344046 3.689580 4.779107 18 H 3.289268 5.036416 4.335306 4.222856 5.311899 19 O 3.939814 5.217790 5.477251 3.909049 4.873331 20 O 5.217976 3.939501 4.928934 3.418026 4.294106 21 C 4.941654 4.941340 5.817966 3.772919 4.600163 22 H 4.832808 4.832446 6.003184 3.345813 3.982168 23 H 5.896013 5.895683 6.766631 4.849171 5.638989 11 12 13 14 15 11 H 0.000000 12 C 2.178297 0.000000 13 H 2.884138 1.109762 0.000000 14 H 2.271901 1.113616 1.773552 0.000000 15 C 2.905867 3.689503 4.779003 3.390607 0.000000 16 H 3.276822 4.222788 5.311856 4.161691 1.068301 17 C 3.390918 3.396793 4.447142 2.905446 1.344438 18 H 4.161983 3.655164 4.649199 3.276341 2.244549 19 O 3.423288 3.417919 4.293835 2.533519 2.261015 20 O 2.533848 3.909041 4.873265 3.423143 1.405880 21 C 2.928366 3.772896 4.599997 2.928243 2.290766 22 H 2.479051 3.345842 3.982035 2.479113 3.012992 23 H 3.947899 4.849144 5.638806 3.947780 2.983844 16 17 18 19 20 16 H 0.000000 17 C 2.244549 0.000000 18 H 2.898409 1.068301 0.000000 19 O 3.322601 1.405882 2.068719 0.000000 20 O 2.068718 2.261015 3.322601 2.332342 0.000000 21 C 3.262582 2.290767 3.262582 1.457325 1.457325 22 H 3.916227 3.012994 3.916231 2.083791 2.083791 23 H 3.890824 2.983844 3.890822 2.083546 2.083545 21 22 23 21 C 0.000000 22 H 1.097064 0.000000 23 H 1.097899 1.863688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833346 0.8060286 0.7731384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4588113163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.580030151593E-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=3.90D-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 0.000454672 0.000009421 0.000107180 2 6 0.000285970 -0.000013440 -0.000022843 3 6 0.000285771 0.000013485 -0.000023073 4 6 0.000454461 -0.000009358 0.000107032 5 1 0.000046566 -0.000002170 0.000023554 6 1 0.000023636 -0.000001410 -0.000001148 7 1 0.000023597 0.000001411 -0.000001190 8 1 0.000046540 0.000002161 0.000023501 9 6 0.000080579 -0.000005595 -0.000156866 10 1 -0.000011185 0.000001785 -0.000015257 11 1 0.000015897 0.000001840 -0.000027958 12 6 0.000080362 0.000005698 -0.000157029 13 1 -0.000011287 -0.000001775 -0.000015322 14 1 0.000015943 -0.000001880 -0.000028031 15 6 -0.000186144 -0.000001029 0.000147615 16 1 -0.000010955 0.000001999 0.000021423 17 6 -0.000186100 0.000000910 0.000147598 18 1 -0.000010947 -0.000002014 0.000021421 19 8 -0.000448189 -0.000005410 -0.000014095 20 8 -0.000448303 0.000005358 -0.000014092 21 6 -0.000424994 0.000000007 -0.000093904 22 1 -0.000048284 0.000000000 -0.000009424 23 1 -0.000027608 0.000000005 -0.000019090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454672 RMS 0.000141535 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956690 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56426 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290986 0.730842 -0.614637 2 6 0 1.674155 1.420512 0.356669 3 6 0 1.674017 -1.420501 0.356711 4 6 0 2.290884 -0.730920 -0.614636 5 1 0 2.821910 1.222868 -1.426173 6 1 0 1.673519 2.509374 0.377631 7 1 0 1.673231 -2.509363 0.377677 8 1 0 2.821685 -1.223022 -1.426205 9 6 0 0.929615 -0.771291 1.484485 10 1 0 1.348348 -1.138371 2.444439 11 1 0 -0.122239 -1.135737 1.453076 12 6 0 0.929557 0.771409 1.484375 13 1 0 1.348033 1.138653 2.444376 14 1 0 -0.122318 1.135780 1.452666 15 6 0 -1.107988 -0.672173 -1.227598 16 1 0 -0.599117 -1.449099 -1.755575 17 6 0 -1.108031 0.672260 -1.227540 18 1 0 -0.599214 1.449266 -1.755451 19 8 0 -1.995897 1.166138 -0.255810 20 8 0 -1.995825 -1.166193 -0.255917 21 6 0 -2.606861 -0.000076 0.369110 22 1 0 -2.346963 -0.000116 1.434947 23 1 0 -3.678624 -0.000098 0.131003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 2.841013 0.000000 4 C 1.461762 2.439764 1.341477 0.000000 5 H 1.087455 2.129537 3.388765 2.181254 0.000000 6 H 2.128154 1.089064 3.929931 3.444596 2.495517 7 H 3.444596 3.929931 1.089064 2.128154 4.301498 8 H 2.181254 3.388766 2.129537 1.087455 2.445890 9 C 2.918228 2.574939 1.499161 2.502198 4.003671 10 H 3.706814 3.318556 2.131728 3.226814 4.767438 11 H 3.685541 3.311125 2.123592 3.203509 4.745640 12 C 2.502197 1.499160 2.574941 2.918228 3.500871 13 H 3.226923 2.131741 3.318717 3.706997 4.142529 14 H 3.203398 2.123582 3.310968 3.685356 4.118710 15 C 3.727894 3.824860 3.287793 3.454201 4.367460 16 H 3.795600 4.226583 3.103177 3.188986 4.353314 17 C 3.454331 3.287881 3.824826 3.727894 3.973293 18 H 3.189177 3.103238 4.226626 3.795700 3.444382 19 O 4.323842 3.729493 4.531462 4.701497 4.958249 20 O 4.701508 4.531563 3.729307 4.323658 5.503424 21 C 5.048852 4.510579 4.510397 5.048742 5.847237 22 H 5.123052 4.398893 4.398678 5.122937 6.033153 23 H 6.060240 5.542680 5.542496 6.060124 6.795394 6 7 8 9 10 6 H 0.000000 7 H 5.018737 0.000000 8 H 4.301499 2.495518 0.000000 9 C 3.541368 2.190635 3.500872 0.000000 10 H 4.205173 2.501334 4.142435 1.109773 0.000000 11 H 4.203352 2.503406 4.118806 1.113644 1.773537 12 C 2.190635 3.541370 4.003671 1.542701 2.178157 13 H 2.501250 4.205356 4.767657 2.178153 2.277024 14 H 2.503497 4.203173 4.745419 2.178186 2.884135 15 C 4.520596 3.699643 3.973061 3.393677 4.442384 16 H 5.038349 3.292186 3.444051 3.646153 4.639966 17 C 3.699809 4.520495 4.367406 3.686587 4.774475 18 H 3.292292 5.038352 4.353399 4.214899 5.303578 19 O 3.958554 5.231932 5.503363 3.916743 4.877097 20 O 5.232138 3.958222 4.957944 3.426827 4.298394 21 C 4.961761 4.961430 5.847040 3.787545 4.609380 22 H 4.855897 4.855522 6.032960 3.366470 3.996250 23 H 5.916394 5.916047 6.795180 4.864414 5.649611 11 12 13 14 15 11 H 0.000000 12 C 2.178179 0.000000 13 H 2.883960 1.109771 0.000000 14 H 2.271517 1.113648 1.773536 0.000000 15 C 2.893545 3.686505 4.774361 3.379949 0.000000 16 H 3.258995 4.214828 5.303531 4.147499 1.068327 17 C 3.380288 3.393535 4.442155 2.893093 1.344433 18 H 4.147817 3.645971 4.639698 3.258484 2.244545 19 O 3.424838 3.426709 4.298095 2.535766 2.261004 20 O 2.536121 3.916731 4.877016 3.424670 1.405872 21 C 2.939057 3.787513 4.609189 2.938914 2.290811 22 H 2.497871 3.366493 3.996090 2.497922 3.012617 23 H 3.960484 4.864378 5.649401 3.960344 2.984234 16 17 18 19 20 16 H 0.000000 17 C 2.244545 0.000000 18 H 2.898365 1.068327 0.000000 19 O 3.322612 1.405873 2.068770 0.000000 20 O 2.068768 2.261004 3.322612 2.332331 0.000000 21 C 3.262666 2.290812 3.262667 1.457345 1.457345 22 H 3.915858 3.012620 3.915861 2.083759 2.083759 23 H 3.891291 2.984234 3.891289 2.083579 2.083578 21 22 23 21 C 0.000000 22 H 1.097067 0.000000 23 H 1.097894 1.863758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889816 0.8001611 0.7666992 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1316128476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580883504675E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420873 0.000010721 0.000102767 2 6 0.000258668 -0.000015324 -0.000028806 3 6 0.000258449 0.000015375 -0.000029069 4 6 0.000420653 -0.000010651 0.000102612 5 1 0.000042770 -0.000002430 0.000023841 6 1 0.000021162 -0.000001588 -0.000001663 7 1 0.000021121 0.000001589 -0.000001709 8 1 0.000042745 0.000002419 0.000023781 9 6 0.000061067 -0.000006113 -0.000158896 10 1 -0.000012586 0.000001975 -0.000016610 11 1 0.000015239 0.000001875 -0.000027358 12 6 0.000060869 0.000006228 -0.000159051 13 1 -0.000012688 -0.000001968 -0.000016684 14 1 0.000015296 -0.000001913 -0.000027429 15 6 -0.000162974 -0.000001003 0.000148454 16 1 -0.000009563 0.000002175 0.000021449 17 6 -0.000162930 0.000000867 0.000148428 18 1 -0.000009557 -0.000002192 0.000021445 19 8 -0.000404102 -0.000006080 -0.000004815 20 8 -0.000404207 0.000006022 -0.000004795 21 6 -0.000391005 0.000000010 -0.000087487 22 1 -0.000045736 0.000000001 -0.000010119 23 1 -0.000023566 0.000000004 -0.000018286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420873 RMS 0.000130027 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 = 0.014410793 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82196 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306388 0.730845 -0.611431 2 6 0 1.683163 1.420517 0.355779 3 6 0 1.683016 -1.420503 0.355813 4 6 0 2.306277 -0.730920 -0.611436 5 1 0 2.842598 1.222864 -1.419506 6 1 0 1.682476 2.509377 0.376759 7 1 0 1.682166 -2.509364 0.376788 8 1 0 2.842355 -1.223016 -1.419552 9 6 0 0.931457 -0.771292 1.478823 10 1 0 1.344184 -1.138344 2.441398 11 1 0 -0.120277 -1.135575 1.441067 12 6 0 0.931393 0.771412 1.478708 13 1 0 1.343835 1.138638 2.441335 14 1 0 -0.120365 1.135609 1.440626 15 6 0 -1.113416 -0.672173 -1.222430 16 1 0 -0.601607 -1.449079 -1.747643 17 6 0 -1.113458 0.672256 -1.222373 18 1 0 -0.601701 1.449239 -1.747521 19 8 0 -2.006788 1.166131 -0.255672 20 8 0 -2.006719 -1.166188 -0.255778 21 6 0 -2.620934 -0.000075 0.366182 22 1 0 -2.366257 -0.000116 1.433281 23 1 0 -3.691483 -0.000096 0.122696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439765 2.841020 0.000000 4 C 1.461765 2.439766 1.341474 0.000000 5 H 1.087469 2.129552 3.388773 2.181259 0.000000 6 H 2.128136 1.089063 3.929936 3.444588 2.495509 7 H 3.444588 3.929937 1.089063 2.128137 4.301488 8 H 2.181259 3.388774 2.129552 1.087469 2.445880 9 C 2.918221 2.574940 1.499155 2.502188 4.003677 10 H 3.706679 3.318506 2.131685 3.226672 4.767298 11 H 3.685780 3.311170 2.123870 3.203854 4.745918 12 C 2.502187 1.499155 2.574941 2.918221 3.500879 13 H 3.226792 2.131700 3.318682 3.706880 4.142400 14 H 3.203732 2.123859 3.310998 3.685577 4.119116 15 C 3.746577 3.832878 3.297102 3.474344 4.390906 16 H 3.807818 4.228373 3.105615 3.203515 4.371442 17 C 3.474482 3.297203 3.832829 3.746563 3.999051 18 H 3.203712 3.105689 4.228400 3.807903 3.467281 19 O 4.349658 3.748910 4.547443 4.725241 4.987411 20 O 4.725263 4.547557 3.748715 4.349470 5.529711 21 C 5.076266 4.532488 4.532296 5.076149 5.876602 22 H 5.152549 4.424592 4.424369 5.152429 6.063518 23 H 6.086680 5.564108 5.563914 6.086558 6.824093 6 7 8 9 10 6 H 0.000000 7 H 5.018742 0.000000 8 H 4.301489 2.495509 0.000000 9 C 3.541380 2.190649 3.500880 0.000000 10 H 4.205122 2.501308 4.142296 1.109784 0.000000 11 H 4.203373 2.503755 4.119220 1.113675 1.773504 12 C 2.190649 3.541382 4.003677 1.542704 2.178150 13 H 2.501216 4.205323 4.767538 2.178146 2.276982 14 H 2.503855 4.203177 4.745675 2.178086 2.883974 15 C 4.527326 3.707836 3.998801 3.389410 4.436299 16 H 5.039792 3.294394 3.466933 3.635899 4.629332 17 C 3.708030 4.527200 4.390830 3.682658 4.768804 18 H 3.294529 5.039770 4.371502 4.206023 5.294251 19 O 3.976801 5.245727 5.529631 3.923693 4.879938 20 O 5.245955 3.976448 4.987095 3.434773 4.301637 21 C 4.981647 4.981297 5.876390 3.801609 4.617828 22 H 4.879143 4.878753 6.063314 3.386991 4.009892 23 H 5.936451 5.936085 6.823863 4.879078 5.659499 11 12 13 14 15 11 H 0.000000 12 C 2.178078 0.000000 13 H 2.883783 1.109782 0.000000 14 H 2.271183 1.113680 1.773502 0.000000 15 C 2.880153 3.682571 4.768679 3.368396 0.000000 16 H 3.240036 4.205949 5.294201 4.132464 1.068353 17 C 3.368764 3.389260 4.436053 2.879669 1.344429 18 H 4.132810 3.635709 4.629050 3.239495 2.244541 19 O 3.425739 3.434644 4.301311 2.537114 2.260994 20 O 2.537495 3.923676 4.879842 3.425549 1.405865 21 C 2.949241 3.801570 4.617611 2.949077 2.290855 22 H 2.516694 3.387006 4.009703 2.516735 3.012320 23 H 3.972521 4.879034 5.659261 3.972361 2.984541 16 17 18 19 20 16 H 0.000000 17 C 2.244540 0.000000 18 H 2.898319 1.068353 0.000000 19 O 3.322624 1.405867 2.068823 0.000000 20 O 2.068822 2.260994 3.322624 2.332319 0.000000 21 C 3.262752 2.290856 3.262753 1.457366 1.457366 22 H 3.915579 3.012323 3.915583 2.083726 2.083726 23 H 3.891664 2.984541 3.891662 2.083614 2.083613 21 22 23 21 C 0.000000 22 H 1.097069 0.000000 23 H 1.097889 1.863829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949855 0.7945097 0.7604291 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8212134722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.581669994727E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-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 0.000388159 0.000011899 0.000098993 2 6 0.000234542 -0.000016999 -0.000032540 3 6 0.000234310 0.000017056 -0.000032836 4 6 0.000387926 -0.000011824 0.000098830 5 1 0.000038971 -0.000002658 0.000023986 6 1 0.000018983 -0.000001745 -0.000001993 7 1 0.000018941 0.000001747 -0.000002045 8 1 0.000038949 0.000002646 0.000023921 9 6 0.000046758 -0.000006532 -0.000157263 10 1 -0.000013338 0.000002130 -0.000017569 11 1 0.000014859 0.000001883 -0.000026285 12 6 0.000046589 0.000006658 -0.000157411 13 1 -0.000013440 -0.000002127 -0.000017648 14 1 0.000014927 -0.000001919 -0.000026350 15 6 -0.000144867 -0.000000974 0.000144932 16 1 -0.000008631 0.000002284 0.000020915 17 6 -0.000144828 0.000000826 0.000144898 18 1 -0.000008627 -0.000002302 0.000020907 19 8 -0.000364699 -0.000006544 0.000001502 20 8 -0.000364798 0.000006482 0.000001553 21 6 -0.000357915 0.000000007 -0.000080749 22 1 -0.000042836 0.000000002 -0.000010629 23 1 -0.000019934 0.000000004 -0.000017119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388159 RMS 0.000119405 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 = 0.016986721 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07966 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321875 0.730848 -0.608152 2 6 0 1.692011 1.420521 0.354744 3 6 0 1.691852 -1.420505 0.354768 4 6 0 2.321755 -0.730920 -0.608164 5 1 0 2.863543 1.222863 -1.412599 6 1 0 1.691217 2.509381 0.375707 7 1 0 1.690882 -2.509365 0.375716 8 1 0 2.863279 -1.223010 -1.412662 9 6 0 0.932958 -0.771293 1.472826 10 1 0 1.339511 -1.138307 2.438053 11 1 0 -0.118603 -1.135436 1.428584 12 6 0 0.932886 0.771415 1.472706 13 1 0 1.339129 1.138612 2.437991 14 1 0 -0.118698 1.135463 1.428111 15 6 0 -1.118660 -0.672174 -1.217041 16 1 0 -0.603902 -1.449059 -1.739448 17 6 0 -1.118701 0.672250 -1.216986 18 1 0 -0.603994 1.449211 -1.739330 19 8 0 -2.017497 1.166123 -0.255371 20 8 0 -2.017430 -1.166183 -0.255476 21 6 0 -2.634930 -0.000075 0.363282 22 1 0 -2.385683 -0.000115 1.431665 23 1 0 -3.704191 -0.000095 0.114217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439767 2.841025 0.000000 4 C 1.461768 2.439768 1.341471 0.000000 5 H 1.087482 2.129567 3.388781 2.181265 0.000000 6 H 2.128118 1.089062 3.929941 3.444580 2.495499 7 H 3.444580 3.929942 1.089062 2.128119 4.301480 8 H 2.181265 3.388783 2.129567 1.087482 2.445873 9 C 2.918216 2.574940 1.499150 2.502181 4.003685 10 H 3.706500 3.318438 2.131631 3.226485 4.767107 11 H 3.686088 3.311250 2.124168 3.204267 4.746271 12 C 2.502180 1.499149 2.574942 2.918216 3.500889 13 H 3.226616 2.131647 3.318631 3.706719 4.142219 14 H 3.204134 2.124157 3.311061 3.685867 4.119591 15 C 3.765169 3.840541 3.305989 3.494373 4.414448 16 H 3.819948 4.229817 3.107579 3.217918 4.389667 17 C 3.494521 3.306107 3.840474 3.765141 4.024886 18 H 3.218123 3.107669 4.229825 3.820015 3.490243 19 O 4.375393 3.767945 4.563133 4.748930 5.016667 20 O 4.748966 4.563262 3.767738 4.375200 5.556111 21 C 5.103710 4.554184 4.553981 5.103585 5.906145 22 H 5.182303 4.450344 4.450113 5.182177 6.094251 23 H 6.113065 5.585248 5.585043 6.112934 6.852877 6 7 8 9 10 6 H 0.000000 7 H 5.018746 0.000000 8 H 4.301481 2.495500 0.000000 9 C 3.541391 2.190661 3.500890 0.000000 10 H 4.205068 2.501299 4.142107 1.109796 0.000000 11 H 4.203415 2.504086 4.119705 1.113705 1.773452 12 C 2.190662 3.541393 4.003685 1.542708 2.178136 13 H 2.501198 4.205288 4.767371 2.178131 2.276919 14 H 2.504195 4.203200 4.746006 2.178003 2.883815 15 C 4.533713 3.715599 4.024615 3.384427 4.429401 16 H 5.040903 3.296089 3.489876 3.624916 4.617893 17 C 3.715825 4.533556 4.414348 3.678071 4.762377 18 H 3.296261 5.040853 4.389699 4.196523 5.284220 19 O 3.994641 5.259236 5.556010 3.930067 4.882052 20 O 5.259489 3.994261 5.016337 3.442057 4.304059 21 C 5.001307 5.000935 5.905917 3.815192 4.625627 22 H 4.902421 4.902015 6.094036 3.407314 4.023104 23 H 5.956196 5.955806 6.852630 4.893231 5.668745 11 12 13 14 15 11 H 0.000000 12 C 2.177994 0.000000 13 H 2.883606 1.109794 0.000000 14 H 2.270900 1.113710 1.773451 0.000000 15 C 2.866017 3.677979 4.762240 3.356234 0.000000 16 H 3.220295 4.196446 5.284166 4.116869 1.068380 17 C 3.356630 3.384270 4.429139 2.865503 1.344425 18 H 4.117242 3.624718 4.617598 3.219725 2.244536 19 O 3.426175 3.441919 4.303707 2.537812 2.260985 20 O 2.538217 3.930046 4.881939 3.425963 1.405859 21 C 2.959023 3.815145 4.625383 2.958840 2.290898 22 H 2.535471 3.407323 4.022887 2.535503 3.012085 23 H 3.984093 4.893179 5.668479 3.983914 2.984779 16 17 18 19 20 16 H 0.000000 17 C 2.244536 0.000000 18 H 2.898270 1.068379 0.000000 19 O 3.322636 1.405861 2.068879 0.000000 20 O 2.068878 2.260985 3.322636 2.332306 0.000000 21 C 3.262837 2.290900 3.262838 1.457387 1.457386 22 H 3.915372 3.012087 3.915377 2.083690 2.083690 23 H 3.891961 2.984779 3.891959 2.083650 2.083649 21 22 23 21 C 0.000000 22 H 1.097071 0.000000 23 H 1.097885 1.863902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012753 0.7890297 0.7543018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5238661210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.582393198140E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-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=1.66D-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 0.000356225 0.000012913 0.000095532 2 6 0.000213072 -0.000018415 -0.000034308 3 6 0.000212831 0.000018480 -0.000034637 4 6 0.000355981 -0.000012832 0.000095364 5 1 0.000035174 -0.000002849 0.000023941 6 1 0.000017055 -0.000001878 -0.000002163 7 1 0.000017011 0.000001882 -0.000002219 8 1 0.000035155 0.000002833 0.000023871 9 6 0.000036947 -0.000006836 -0.000152300 10 1 -0.000013506 0.000002245 -0.000018127 11 1 0.000014666 0.000001862 -0.000024794 12 6 0.000036807 0.000006971 -0.000152427 13 1 -0.000013603 -0.000002248 -0.000018212 14 1 0.000014744 -0.000001895 -0.000024854 15 6 -0.000130933 -0.000000950 0.000137594 16 1 -0.000008059 0.000002319 0.000019872 17 6 -0.000130886 0.000000785 0.000137554 18 1 -0.000008052 -0.000002338 0.000019864 19 8 -0.000329229 -0.000006782 0.000005320 20 8 -0.000329313 0.000006713 0.000005403 21 6 -0.000325698 0.000000013 -0.000073720 22 1 -0.000039633 0.000000003 -0.000010878 23 1 -0.000016759 0.000000003 -0.000015676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356225 RMS 0.000109405 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 = 0.019728923 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33738 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337434 0.730852 -0.604779 2 6 0 1.700747 1.420525 0.353615 3 6 0 1.700574 -1.420506 0.353629 4 6 0 2.337304 -0.730920 -0.604800 5 1 0 2.884681 1.222862 -1.405461 6 1 0 1.699791 2.509385 0.374527 7 1 0 1.699428 -2.509366 0.374512 8 1 0 2.884393 -1.223005 -1.405543 9 6 0 0.934231 -0.771293 1.466586 10 1 0 1.334500 -1.138260 2.434470 11 1 0 -0.117101 -1.135322 1.415778 12 6 0 0.934153 0.771418 1.466461 13 1 0 1.334083 1.138575 2.434410 14 1 0 -0.117201 1.135343 1.415273 15 6 0 -1.123843 -0.672176 -1.211553 16 1 0 -0.606172 -1.449040 -1.731160 17 6 0 -1.123882 0.672245 -1.211500 18 1 0 -0.606260 1.449181 -1.731047 19 8 0 -2.028067 1.166116 -0.254958 20 8 0 -2.028004 -1.166177 -0.255059 21 6 0 -2.648818 -0.000074 0.360431 22 1 0 -2.405086 -0.000114 1.430088 23 1 0 -3.716741 -0.000093 0.105713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439769 2.841030 0.000000 4 C 1.461772 2.439770 1.341469 0.000000 5 H 1.087495 2.129582 3.388790 2.181271 0.000000 6 H 2.128100 1.089061 3.929946 3.444572 2.495488 7 H 3.444572 3.929947 1.089061 2.128100 4.301472 8 H 2.181272 3.388792 2.129582 1.087495 2.445868 9 C 2.918213 2.574940 1.499144 2.502176 4.003694 10 H 3.706277 3.318354 2.131566 3.226252 4.766868 11 H 3.686462 3.311362 2.124485 3.204744 4.746696 12 C 2.502174 1.499143 2.574941 2.918213 3.500899 13 H 3.226395 2.131583 3.318563 3.706516 4.141989 14 H 3.204600 2.124472 3.311157 3.686222 4.120133 15 C 3.783795 3.848046 3.314682 3.514419 4.438134 16 H 3.832164 4.231142 3.109379 3.232404 4.408083 17 C 3.514578 3.314821 3.847958 3.783750 4.050849 18 H 3.232617 3.109489 4.231129 3.832211 3.513388 19 O 4.401071 3.786705 4.578618 4.772588 5.045985 20 O 4.772638 4.578765 3.786486 4.400872 5.582598 21 C 5.131140 4.575682 4.575465 5.131006 5.935786 22 H 5.212148 4.476033 4.475792 5.212016 6.125164 23 H 6.139391 5.606138 5.605920 6.139251 6.881718 6 7 8 9 10 6 H 0.000000 7 H 5.018751 0.000000 8 H 4.301473 2.495489 0.000000 9 C 3.541401 2.190673 3.500900 0.000000 10 H 4.205011 2.501306 4.141866 1.109811 0.000000 11 H 4.203474 2.504398 4.120257 1.113731 1.773383 12 C 2.190674 3.541403 4.003694 1.542710 2.178115 13 H 2.501196 4.205250 4.767155 2.178110 2.276835 14 H 2.504517 4.203241 4.746408 2.177936 2.883655 15 C 4.539922 3.723134 4.050556 3.379041 4.422009 16 H 5.041876 3.297566 3.513000 3.613553 4.606004 17 C 3.723398 4.539732 4.438006 3.673115 4.755488 18 H 3.297779 5.041792 4.408083 4.186702 5.273796 19 O 4.012175 5.272534 5.582473 3.936048 4.883649 20 O 5.272816 4.011766 5.045641 3.448888 4.305900 21 C 5.020756 5.020357 5.935542 3.828393 4.632918 22 H 4.925628 4.925203 6.124937 3.427402 4.035921 23 H 5.975665 5.975249 6.881453 4.906961 5.677461 11 12 13 14 15 11 H 0.000000 12 C 2.177926 0.000000 13 H 2.883428 1.109808 0.000000 14 H 2.270666 1.113736 1.773380 0.000000 15 C 2.851474 3.673019 4.755341 3.343751 0.000000 16 H 3.200130 4.186623 5.273739 4.100997 1.068406 17 C 3.344174 3.378878 4.421733 2.850930 1.344421 18 H 4.101395 3.613349 4.605697 3.199532 2.244531 19 O 3.426334 3.448742 4.305521 2.538115 2.260976 20 O 2.538542 3.936023 4.883519 3.426102 1.405853 21 C 2.968524 3.828340 4.632647 2.968324 2.290940 22 H 2.554169 3.427405 4.035674 2.554192 3.011896 23 H 3.995300 4.906902 5.677167 3.995104 2.984963 16 17 18 19 20 16 H 0.000000 17 C 2.244531 0.000000 18 H 2.898220 1.068406 0.000000 19 O 3.322649 1.405856 2.068936 0.000000 20 O 2.068935 2.260976 3.322648 2.332293 0.000000 21 C 3.262922 2.290941 3.262923 1.457407 1.457407 22 H 3.915222 3.011899 3.915227 2.083654 2.083654 23 H 3.892196 2.984963 3.892194 2.083686 2.083685 21 22 23 21 C 0.000000 22 H 1.097073 0.000000 23 H 1.097880 1.863976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077762 0.7836724 0.7482873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2354395292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.583055414990E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=7.20D-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 0.000324871 0.000013741 0.000092098 2 6 0.000193783 -0.000019536 -0.000034382 3 6 0.000193537 0.000019609 -0.000034741 4 6 0.000324617 -0.000013653 0.000091925 5 1 0.000031392 -0.000002995 0.000023673 6 1 0.000015339 -0.000001984 -0.000002194 7 1 0.000015294 0.000001988 -0.000002255 8 1 0.000031377 0.000002977 0.000023600 9 6 0.000030874 -0.000007026 -0.000144401 10 1 -0.000013170 0.000002319 -0.000018299 11 1 0.000014584 0.000001818 -0.000022964 12 6 0.000030769 0.000007165 -0.000144506 13 1 -0.000013258 -0.000002325 -0.000018387 14 1 0.000014669 -0.000001847 -0.000023015 15 6 -0.000120272 -0.000000924 0.000127063 16 1 -0.000007743 0.000002279 0.000018391 17 6 -0.000120241 0.000000742 0.000127006 18 1 -0.000007738 -0.000002299 0.000018378 19 8 -0.000297012 -0.000006779 0.000007093 20 8 -0.000297096 0.000006711 0.000007206 21 6 -0.000294330 0.000000012 -0.000066443 22 1 -0.000036181 0.000000005 -0.000010813 23 1 -0.000014066 0.000000003 -0.000014035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324871 RMS 0.000099839 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 = 0.022504467 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59510 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353058 0.730856 -0.601293 2 6 0 1.709423 1.420529 0.352446 3 6 0 1.709234 -1.420506 0.352446 4 6 0 2.352916 -0.730919 -0.601324 5 1 0 2.905953 1.222864 -1.398103 6 1 0 1.708256 2.509389 0.373272 7 1 0 1.707861 -2.509367 0.373230 8 1 0 2.905642 -1.223001 -1.398206 9 6 0 0.935392 -0.771293 1.460194 10 1 0 1.329317 -1.138203 2.430719 11 1 0 -0.115656 -1.135230 1.402797 12 6 0 0.935310 0.771420 1.460066 13 1 0 1.328868 1.138527 2.430662 14 1 0 -0.115759 1.135247 1.402261 15 6 0 -1.129088 -0.672180 -1.206087 16 1 0 -0.608588 -1.449021 -1.722947 17 6 0 -1.129126 0.672239 -1.206037 18 1 0 -0.608673 1.449149 -1.722840 19 8 0 -2.038547 1.166108 -0.254482 20 8 0 -2.038487 -1.166173 -0.254578 21 6 0 -2.662575 -0.000074 0.357650 22 1 0 -2.424321 -0.000111 1.428542 23 1 0 -3.729141 -0.000091 0.097327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439772 2.841035 0.000000 4 C 1.461776 2.439773 1.341467 0.000000 5 H 1.087507 2.129596 3.388800 2.181279 0.000000 6 H 2.128080 1.089060 3.929950 3.444564 2.495475 7 H 3.444564 3.929951 1.089060 2.128081 4.301464 8 H 2.181279 3.388801 2.129596 1.087507 2.445865 9 C 2.918211 2.574939 1.499138 2.502171 4.003703 10 H 3.706012 3.318253 2.131490 3.225976 4.766581 11 H 3.686896 3.311503 2.124816 3.205279 4.747186 12 C 2.502170 1.499137 2.574941 2.918211 3.500909 13 H 3.226130 2.131508 3.318480 3.706271 4.141709 14 H 3.205124 2.124803 3.311282 3.686637 4.120736 15 C 3.802582 3.855594 3.323416 3.534621 4.462020 16 H 3.844648 4.232582 3.111329 3.247186 4.426793 17 C 3.534792 3.323578 3.855482 3.802519 4.077002 18 H 3.247409 3.111464 4.232544 3.844673 3.536843 19 O 4.426727 3.805308 4.593996 4.796245 5.075350 20 O 4.796310 4.594163 3.805073 4.426522 5.609156 21 C 5.158527 4.597010 4.596778 5.158383 5.965463 22 H 5.241936 4.501560 4.501309 5.241797 6.156088 23 H 6.165671 5.626831 5.626596 6.165520 6.910601 6 7 8 9 10 6 H 0.000000 7 H 5.018756 0.000000 8 H 4.301465 2.495476 0.000000 9 C 3.541411 2.190685 3.500911 0.000000 10 H 4.204951 2.501329 4.141577 1.109828 0.000000 11 H 4.203550 2.504690 4.120869 1.113754 1.773296 12 C 2.190685 3.541414 4.003703 1.542713 2.178088 13 H 2.501210 4.205210 4.766892 2.178082 2.276729 14 H 2.504819 4.203297 4.746874 2.177882 2.883495 15 C 4.546128 3.730655 4.076685 3.373568 4.414441 16 H 5.042907 3.299126 3.536432 3.602163 4.594020 17 C 3.730962 4.545899 4.461862 3.668080 4.748435 18 H 3.299388 5.042786 4.426758 4.176866 5.263293 19 O 4.029518 5.285709 5.609006 3.941821 4.884942 20 O 5.286023 4.029074 5.074990 3.455478 4.307401 21 C 5.040021 5.039594 5.965201 3.841322 4.639844 22 H 4.948675 4.948230 6.155848 3.447231 4.048383 23 H 5.994908 5.994462 6.910316 4.920369 5.685772 11 12 13 14 15 11 H 0.000000 12 C 2.177872 0.000000 13 H 2.883249 1.109825 0.000000 14 H 2.270477 1.113759 1.773293 0.000000 15 C 2.836854 3.667982 4.748279 3.331232 0.000000 16 H 3.179893 4.176787 5.263231 4.085125 1.068432 17 C 3.331679 3.373402 4.414152 2.836285 1.344419 18 H 4.085547 3.601957 4.593706 3.179270 2.244527 19 O 3.426404 3.455326 4.306999 2.538280 2.260967 20 O 2.538726 3.941794 4.884796 3.426154 1.405847 21 C 2.977870 3.841263 4.639548 2.977656 2.290978 22 H 2.572760 3.447228 4.048107 2.572778 3.011740 23 H 4.006253 4.920304 5.685451 4.006042 2.985107 16 17 18 19 20 16 H 0.000000 17 C 2.244526 0.000000 18 H 2.898170 1.068431 0.000000 19 O 3.322661 1.405849 2.068992 0.000000 20 O 2.068990 2.260967 3.322660 2.332281 0.000000 21 C 3.263004 2.290980 3.263005 1.457428 1.457428 22 H 3.915113 3.011743 3.915117 2.083617 2.083617 23 H 3.892383 2.985107 3.892380 2.083722 2.083721 21 22 23 21 C 0.000000 22 H 1.097075 0.000000 23 H 1.097876 1.864051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144098 0.7783884 0.7423542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9516559309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.583658198257E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294007 0.000014339 0.000088454 2 6 0.000176242 -0.000020339 -0.000033041 3 6 0.000175991 0.000020418 -0.000033433 4 6 0.000293753 -0.000014248 0.000088285 5 1 0.000027648 -0.000003094 0.000023166 6 1 0.000013798 -0.000002056 -0.000002109 7 1 0.000013754 0.000002062 -0.000002174 8 1 0.000027636 0.000003075 0.000023089 9 6 0.000027732 -0.000007102 -0.000134081 10 1 -0.000012429 0.000002354 -0.000018116 11 1 0.000014545 0.000001757 -0.000020884 12 6 0.000027664 0.000007243 -0.000134162 13 1 -0.000012507 -0.000002364 -0.000018204 14 1 0.000014634 -0.000001781 -0.000020926 15 6 -0.000112034 -0.000000886 0.000114029 16 1 -0.000007592 0.000002163 0.000016557 17 6 -0.000112016 0.000000690 0.000113944 18 1 -0.000007587 -0.000002184 0.000016540 19 8 -0.000267470 -0.000006547 0.000007278 20 8 -0.000267541 0.000006477 0.000007428 21 6 -0.000263837 0.000000016 -0.000058968 22 1 -0.000032549 0.000000006 -0.000010412 23 1 -0.000011844 0.000000002 -0.000012261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294007 RMS 0.000090599 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 = 0.025312453 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85283 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368740 0.730861 -0.597679 2 6 0 1.718095 1.420533 0.351289 3 6 0 1.717889 -1.420506 0.351273 4 6 0 2.368587 -0.730919 -0.597720 5 1 0 2.927309 1.222867 -1.390539 6 1 0 1.716672 2.509394 0.371996 7 1 0 1.716241 -2.509368 0.371923 8 1 0 2.926971 -1.222998 -1.390665 9 6 0 0.936554 -0.771292 1.453741 10 1 0 1.324119 -1.138137 2.426869 11 1 0 -0.114158 -1.135158 1.389775 12 6 0 0.936469 0.771423 1.453610 13 1 0 1.323639 1.138468 2.426816 14 1 0 -0.114262 1.135173 1.389210 15 6 0 -1.134517 -0.672184 -1.200764 16 1 0 -0.611316 -1.449004 -1.714974 17 6 0 -1.134554 0.672233 -1.200719 18 1 0 -0.611399 1.449117 -1.714878 19 8 0 -2.048986 1.166101 -0.253989 20 8 0 -2.048928 -1.166169 -0.254078 21 6 0 -2.676181 -0.000073 0.354963 22 1 0 -2.443251 -0.000107 1.427027 23 1 0 -3.741399 -0.000090 0.089202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439774 2.841039 0.000000 4 C 1.461780 2.439775 1.341464 0.000000 5 H 1.087519 2.129609 3.388809 2.181287 0.000000 6 H 2.128060 1.089059 3.929955 3.444556 2.495460 7 H 3.444556 3.929955 1.089059 2.128061 4.301457 8 H 2.181287 3.388811 2.129609 1.087518 2.445865 9 C 2.918209 2.574938 1.499132 2.502167 4.003712 10 H 3.705709 3.318138 2.131405 3.225660 4.766253 11 H 3.687382 3.311670 2.125160 3.205864 4.747731 12 C 2.502165 1.499131 2.574940 2.918209 3.500919 13 H 3.225825 2.131424 3.318382 3.705987 4.141386 14 H 3.205698 2.125146 3.311432 3.687103 4.121390 15 C 3.821657 3.863383 3.332420 3.555116 4.486164 16 H 3.857577 4.234364 3.113741 3.262472 4.445899 17 C 3.555301 3.332609 3.863245 3.821575 4.103409 18 H 3.262707 3.113905 4.234299 3.857578 3.560736 19 O 4.452400 3.823872 4.609362 4.819936 5.104751 20 O 4.820019 4.609551 3.823617 4.452187 5.635776 21 C 5.185848 4.618202 4.617953 5.185693 5.995119 22 H 5.271528 4.526834 4.526573 5.271382 6.186862 23 H 6.191922 5.647383 5.647131 6.191761 6.939520 6 7 8 9 10 6 H 0.000000 7 H 5.018762 0.000000 8 H 4.301458 2.495462 0.000000 9 C 3.541421 2.190696 3.500920 0.000000 10 H 4.204888 2.501368 4.141244 1.109846 0.000000 11 H 4.203638 2.504962 4.121532 1.113771 1.773193 12 C 2.190697 3.541423 4.003712 1.542715 2.178055 13 H 2.501240 4.205167 4.766587 2.178048 2.276604 14 H 2.505101 4.203367 4.747397 2.177841 2.883333 15 C 4.552504 3.738370 4.103066 3.368316 4.407008 16 H 5.044193 3.301065 3.560299 3.591093 4.582293 17 C 3.738727 4.552232 4.485974 3.663251 4.741508 18 H 3.301385 5.044031 4.445826 4.167316 5.253016 19 O 4.046786 5.298847 5.635599 3.947567 4.886138 20 O 5.299196 4.046302 5.104374 3.462034 4.308794 21 C 5.059137 5.058678 5.994837 3.854082 4.646545 22 H 4.971484 4.971017 6.186609 3.466774 4.060526 23 H 6.013986 6.013506 6.939213 4.933556 5.693796 11 12 13 14 15 11 H 0.000000 12 C 2.177830 0.000000 13 H 2.883070 1.109844 0.000000 14 H 2.270331 1.113776 1.773189 0.000000 15 C 2.822476 3.663152 4.741343 3.318950 0.000000 16 H 3.159926 4.167236 5.252950 4.069520 1.068457 17 C 3.319417 3.368150 4.406711 2.821886 1.344417 18 H 4.069962 3.590888 4.581976 3.159283 2.244523 19 O 3.426560 3.461879 4.308374 2.538546 2.260958 20 O 2.539006 3.947538 4.885975 3.426296 1.405838 21 C 2.987175 3.854020 4.646226 2.986951 2.291014 22 H 2.591217 3.466767 4.060221 2.591231 3.011603 23 H 4.017058 4.933487 5.693450 4.016835 2.985223 16 17 18 19 20 16 H 0.000000 17 C 2.244523 0.000000 18 H 2.898120 1.068457 0.000000 19 O 3.322672 1.405841 2.069046 0.000000 20 O 2.069044 2.260958 3.322671 2.332270 0.000000 21 C 3.263082 2.291015 3.263083 1.457449 1.457449 22 H 3.915029 3.011607 3.915035 2.083579 2.083579 23 H 3.892535 2.985223 3.892532 2.083757 2.083756 21 22 23 21 C 0.000000 22 H 1.097077 0.000000 23 H 1.097870 1.864126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210958 0.7731310 0.7364736 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6683541675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.584202830194E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 0.000263683 0.000014719 0.000084440 2 6 0.000160036 -0.000020816 -0.000030602 3 6 0.000159791 0.000020901 -0.000031020 4 6 0.000263426 -0.000014624 0.000084271 5 1 0.000023983 -0.000003145 0.000022416 6 1 0.000012402 -0.000002101 -0.000001934 7 1 0.000012360 0.000002109 -0.000002002 8 1 0.000023975 0.000003125 0.000022336 9 6 0.000026661 -0.000007081 -0.000121964 10 1 -0.000011394 0.000002350 -0.000017633 11 1 0.000014494 0.000001687 -0.000018652 12 6 0.000026631 0.000007222 -0.000122015 13 1 -0.000011464 -0.000002365 -0.000017719 14 1 0.000014587 -0.000001706 -0.000018686 15 6 -0.000105407 -0.000000859 0.000099289 16 1 -0.000007520 0.000001985 0.000014461 17 6 -0.000105386 0.000000647 0.000099197 18 1 -0.000007515 -0.000002006 0.000014441 19 8 -0.000240051 -0.000006099 0.000006319 20 8 -0.000240110 0.000006024 0.000006518 21 6 -0.000234292 0.000000023 -0.000051342 22 1 -0.000028807 0.000000008 -0.000009679 23 1 -0.000010082 0.000000001 -0.000010439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263683 RMS 0.000081636 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 = 0.028175711 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11056 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384476 0.730868 -0.593922 2 6 0 1.726813 1.420538 0.350192 3 6 0 1.726587 -1.420505 0.350157 4 6 0 2.384309 -0.730918 -0.593977 5 1 0 2.948699 1.222873 -1.382784 6 1 0 1.725098 2.509400 0.370751 7 1 0 1.724628 -2.509368 0.370641 8 1 0 2.948333 -1.222994 -1.382936 9 6 0 0.937816 -0.771292 1.447308 10 1 0 1.319043 -1.138064 2.422987 11 1 0 -0.112511 -1.135103 1.376830 12 6 0 0.937728 0.771425 1.447176 13 1 0 1.318535 1.138399 2.422940 14 1 0 -0.112614 1.135118 1.376239 15 6 0 -1.140243 -0.672191 -1.195697 16 1 0 -0.614512 -1.448989 -1.707405 17 6 0 -1.140278 0.672226 -1.195658 18 1 0 -0.614593 1.449084 -1.707321 19 8 0 -2.059425 1.166095 -0.253521 20 8 0 -2.059369 -1.166166 -0.253600 21 6 0 -2.689613 -0.000071 0.352397 22 1 0 -2.461737 -0.000102 1.425548 23 1 0 -3.753526 -0.000088 0.081479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439776 2.841043 0.000000 4 C 1.461785 2.439778 1.341461 0.000000 5 H 1.087529 2.129621 3.388819 2.181296 0.000000 6 H 2.128039 1.089058 3.929959 3.444549 2.495443 7 H 3.444548 3.929960 1.089058 2.128040 4.301451 8 H 2.181296 3.388820 2.129621 1.087529 2.445867 9 C 2.918207 2.574936 1.499126 2.502162 4.003719 10 H 3.705374 3.318011 2.131312 3.225311 4.765889 11 H 3.687907 3.311857 2.125510 3.206486 4.748319 12 C 2.502161 1.499125 2.574938 2.918207 3.500926 13 H 3.225488 2.131332 3.318272 3.705672 4.141028 14 H 3.206309 2.125495 3.311603 3.687609 4.122081 15 C 3.841139 3.871601 3.341908 3.576029 4.510623 16 H 3.871117 4.236707 3.116908 3.278456 4.465501 17 C 3.576230 3.342130 3.871432 3.841035 4.130129 18 H 3.278705 3.117107 4.236612 3.871092 3.585185 19 O 4.478119 3.842500 4.624804 4.843690 5.134176 20 O 4.843792 4.625016 3.842223 4.477898 5.662448 21 C 5.213077 4.639284 4.639015 5.212911 6.024700 22 H 5.300789 4.551765 4.551491 5.300636 6.217333 23 H 6.218162 5.667848 5.667575 6.217988 6.968467 6 7 8 9 10 6 H 0.000000 7 H 5.018768 0.000000 8 H 4.301452 2.495445 0.000000 9 C 3.541430 2.190706 3.500928 0.000000 10 H 4.204824 2.501420 4.140875 1.109867 0.000000 11 H 4.203737 2.505214 4.122232 1.113783 1.773076 12 C 2.190707 3.541432 4.003720 1.542717 2.178016 13 H 2.501283 4.205122 4.766247 2.178009 2.276463 14 H 2.505363 4.203447 4.747961 2.177809 2.883171 15 C 4.559216 3.746481 4.129758 3.363573 4.400000 16 H 5.045924 3.303673 3.584721 3.580671 4.571153 17 C 3.746895 4.558895 4.510397 3.658892 4.734976 18 H 3.304059 5.045713 4.465386 4.158332 5.243255 19 O 4.064086 5.312030 5.662241 3.953446 4.887421 20 O 5.312418 4.063558 5.133782 3.468736 4.310287 21 C 5.078135 5.077640 6.024397 3.866762 4.653138 22 H 4.993975 4.993486 6.217066 3.485996 4.072363 23 H 6.032953 6.032435 6.968137 4.946608 5.701631 11 12 13 14 15 11 H 0.000000 12 C 2.177797 0.000000 13 H 2.882889 1.109865 0.000000 14 H 2.270221 1.113788 1.773072 0.000000 15 C 2.808632 3.658793 4.734803 3.307150 0.000000 16 H 3.140546 4.158253 5.243185 4.054425 1.068481 17 C 3.307633 3.363409 4.399697 2.808027 1.344417 18 H 4.054885 3.580471 4.570839 3.139888 2.244520 19 O 3.426957 3.468582 4.309852 2.539124 2.260948 20 O 2.539591 3.953415 4.887241 3.426680 1.405828 21 C 2.996534 3.866698 4.652796 2.996302 2.291046 22 H 2.609496 3.485984 4.072031 2.609508 3.011475 23 H 4.027801 4.946537 5.701263 4.027572 2.985323 16 17 18 19 20 16 H 0.000000 17 C 2.244520 0.000000 18 H 2.898072 1.068481 0.000000 19 O 3.322682 1.405830 2.069095 0.000000 20 O 2.069093 2.260948 3.322681 2.332261 0.000000 21 C 3.263156 2.291047 3.263157 1.457470 1.457469 22 H 3.914960 3.011478 3.914965 2.083542 2.083542 23 H 3.892663 2.985322 3.892660 2.083792 2.083791 21 22 23 21 C 0.000000 22 H 1.097078 0.000000 23 H 1.097865 1.864200 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277539 0.7678598 0.7306211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3817822887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.584690709014E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234056 0.000014865 0.000079954 2 6 0.000144821 -0.000020976 -0.000027405 3 6 0.000144580 0.000021072 -0.000027852 4 6 0.000233799 -0.000014768 0.000079793 5 1 0.000020442 -0.000003152 0.000021447 6 1 0.000011118 -0.000002116 -0.000001691 7 1 0.000011078 0.000002124 -0.000001764 8 1 0.000020437 0.000003129 0.000021366 9 6 0.000026795 -0.000006979 -0.000108758 10 1 -0.000010193 0.000002316 -0.000016920 11 1 0.000014389 0.000001617 -0.000016378 12 6 0.000026789 0.000007115 -0.000108789 13 1 -0.000010254 -0.000002335 -0.000017001 14 1 0.000014482 -0.000001631 -0.000016405 15 6 -0.000099591 -0.000000828 0.000083686 16 1 -0.000007445 0.000001750 0.000012217 17 6 -0.000099573 0.000000606 0.000083581 18 1 -0.000007440 -0.000001772 0.000012193 19 8 -0.000214317 -0.000005462 0.000004720 20 8 -0.000214371 0.000005391 0.000004957 21 6 -0.000205826 0.000000026 -0.000043670 22 1 -0.000025046 0.000000009 -0.000008647 23 1 -0.000008731 0.000000000 -0.000008635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234056 RMS 0.000072957 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 18 Maximum DWI gradient std dev = 0.031147312 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36828 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400257 0.730875 -0.590015 2 6 0 1.735620 1.420543 0.349199 3 6 0 1.735371 -1.420504 0.349142 4 6 0 2.400075 -0.730916 -0.590083 5 1 0 2.970080 1.222880 -1.374855 6 1 0 1.733585 2.509406 0.369587 7 1 0 1.733070 -2.509369 0.369434 8 1 0 2.969684 -1.222991 -1.375035 9 6 0 0.939255 -0.771291 1.440966 10 1 0 1.314194 -1.137985 2.419133 11 1 0 -0.110640 -1.135063 1.364056 12 6 0 0.939167 0.771427 1.440834 13 1 0 1.313659 1.138323 2.419094 14 1 0 -0.110741 1.135078 1.363439 15 6 0 -1.146361 -0.672199 -1.190993 16 1 0 -0.618315 -1.448977 -1.700390 17 6 0 -1.146395 0.672220 -1.190962 18 1 0 -0.618394 1.449050 -1.700323 19 8 0 -2.069893 1.166090 -0.253111 20 8 0 -2.069839 -1.166164 -0.253178 21 6 0 -2.702842 -0.000069 0.349987 22 1 0 -2.479643 -0.000094 1.424123 23 1 0 -3.765523 -0.000086 0.074298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439779 2.841047 0.000000 4 C 1.461791 2.439780 1.341457 0.000000 5 H 1.087539 2.129630 3.388828 2.181305 0.000000 6 H 2.128018 1.089056 3.929964 3.444541 2.495425 7 H 3.444540 3.929965 1.089056 2.128019 4.301444 8 H 2.181306 3.388830 2.129631 1.087539 2.445871 9 C 2.918203 2.574934 1.499119 2.502156 4.003725 10 H 3.705016 3.317874 2.131213 3.224938 4.765500 11 H 3.688458 3.312058 2.125861 3.207130 4.748933 12 C 2.502155 1.499118 2.574936 2.918204 3.500932 13 H 3.225127 2.131235 3.318153 3.705334 4.140644 14 H 3.206941 2.125845 3.311787 3.688140 4.122793 15 C 3.861126 3.880409 3.352067 3.597464 4.535441 16 H 3.885417 4.239808 3.121094 3.295310 4.485686 17 C 3.597683 3.352327 3.880205 3.860997 4.157213 18 H 3.295575 3.121335 4.239676 3.885362 3.610295 19 O 4.503905 3.861276 4.640389 4.867524 5.163610 20 O 4.867646 4.640628 3.860972 4.503674 5.689155 21 C 5.240182 4.660266 4.659976 5.240003 6.054150 22 H 5.329586 4.576255 4.575969 5.329425 6.247353 23 H 6.244395 5.688262 5.687966 6.244206 6.997431 6 7 8 9 10 6 H 0.000000 7 H 5.018775 0.000000 8 H 4.301445 2.495427 0.000000 9 C 3.541438 2.190717 3.500933 0.000000 10 H 4.204758 2.501483 4.140481 1.109890 0.000000 11 H 4.203842 2.505446 4.122954 1.113789 1.772950 12 C 2.190717 3.541441 4.003726 1.542718 2.177974 13 H 2.501337 4.205076 4.765883 2.177966 2.276308 14 H 2.505605 4.203532 4.748552 2.177785 2.883010 15 C 4.566411 3.755163 4.156809 3.359587 4.393666 16 H 5.048270 3.307206 3.609800 3.571190 4.560896 17 C 3.755643 4.566033 4.535175 3.655229 4.729073 18 H 3.307670 5.048005 4.485522 4.150166 5.234268 19 O 4.081507 5.325325 5.688915 3.959585 4.888936 20 O 5.325757 4.080927 5.163195 3.475730 4.312044 21 C 5.097032 5.096498 6.053825 3.879419 4.659700 22 H 5.016066 5.015554 6.247073 3.504838 4.083876 23 H 6.051854 6.051292 6.997076 4.959584 5.709343 11 12 13 14 15 11 H 0.000000 12 C 2.177772 0.000000 13 H 2.882709 1.109887 0.000000 14 H 2.270141 1.113794 1.772945 0.000000 15 C 2.795574 3.655133 4.728892 3.296041 0.000000 16 H 3.122035 4.150088 5.234194 4.040052 1.068504 17 C 3.296539 3.359429 4.393361 2.794956 1.344419 18 H 4.040528 3.570999 4.560589 3.121366 2.244519 19 O 3.427711 3.475579 4.311598 2.540172 2.260938 20 O 2.540644 3.959552 4.888737 3.427423 1.405814 21 C 3.006003 3.879353 4.659337 3.005767 2.291073 22 H 2.627534 3.504823 4.083515 2.627545 3.011345 23 H 4.038541 4.959512 5.708951 4.038306 2.985416 16 17 18 19 20 16 H 0.000000 17 C 2.244518 0.000000 18 H 2.898027 1.068504 0.000000 19 O 3.322690 1.405816 2.069140 0.000000 20 O 2.069138 2.260938 3.322690 2.332254 0.000000 21 C 3.263225 2.291074 3.263226 1.457491 1.457490 22 H 3.914892 3.011348 3.914898 2.083505 2.083505 23 H 3.892778 2.985416 3.892775 2.083824 2.083823 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.097859 1.864273 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343084 0.7625447 0.7247803 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0889160402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.585123605371E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205380 0.000014799 0.000075009 2 6 0.000130295 -0.000020861 -0.000023815 3 6 0.000130065 0.000020961 -0.000024292 4 6 0.000205118 -0.000014701 0.000074849 5 1 0.000017071 -0.000003122 0.000020307 6 1 0.000009919 -0.000002103 -0.000001414 7 1 0.000009881 0.000002114 -0.000001492 8 1 0.000017071 0.000003096 0.000020222 9 6 0.000027312 -0.000006824 -0.000095227 10 1 -0.000008946 0.000002262 -0.000016061 11 1 0.000014200 0.000001554 -0.000014160 12 6 0.000027326 0.000006959 -0.000095243 13 1 -0.000009004 -0.000002283 -0.000016144 14 1 0.000014296 -0.000001568 -0.000014184 15 6 -0.000093913 -0.000000791 0.000068072 16 1 -0.000007298 0.000001473 0.000009939 17 6 -0.000093897 0.000000557 0.000067953 18 1 -0.000007293 -0.000001494 0.000009912 19 8 -0.000189923 -0.000004683 0.000002932 20 8 -0.000189969 0.000004615 0.000003207 21 6 -0.000178608 0.000000031 -0.000036079 22 1 -0.000021359 0.000000010 -0.000007377 23 1 -0.000007724 -0.000000001 -0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205380 RMS 0.000064600 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 = 0.034329826 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62599 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416074 0.730883 -0.585948 2 6 0 1.744543 1.420549 0.348346 3 6 0 1.744268 -1.420504 0.348261 4 6 0 2.415874 -0.730914 -0.586034 5 1 0 2.991418 1.222890 -1.366762 6 1 0 1.742173 2.509412 0.368545 7 1 0 1.741607 -2.509369 0.368340 8 1 0 2.990986 -1.222987 -1.366977 9 6 0 0.940921 -0.771290 1.434766 10 1 0 1.309636 -1.137903 2.415353 11 1 0 -0.108501 -1.135033 1.351511 12 6 0 0.940831 0.771429 1.434635 13 1 0 1.309069 1.138241 2.415325 14 1 0 -0.108598 1.135050 1.350866 15 6 0 -1.152947 -0.672210 -1.186744 16 1 0 -0.622837 -1.448970 -1.694065 17 6 0 -1.152981 0.672212 -1.186722 18 1 0 -0.622914 1.449017 -1.694019 19 8 0 -2.080403 1.166085 -0.252780 20 8 0 -2.080351 -1.166163 -0.252830 21 6 0 -2.715829 -0.000066 0.347774 22 1 0 -2.496830 -0.000084 1.422775 23 1 0 -3.777381 -0.000084 0.067795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439781 2.841052 0.000000 4 C 1.461796 2.439783 1.341453 0.000000 5 H 1.087549 2.129638 3.388837 2.181315 0.000000 6 H 2.127996 1.089054 3.929969 3.444533 2.495404 7 H 3.444533 3.929970 1.089054 2.127997 4.301438 8 H 2.181315 3.388839 2.129638 1.087549 2.445877 9 C 2.918199 2.574932 1.499112 2.502149 4.003729 10 H 3.704642 3.317731 2.131112 3.224551 4.765095 11 H 3.689020 3.312267 2.126207 3.207782 4.749559 12 C 2.502147 1.499111 2.574934 2.918199 3.500935 13 H 3.224754 2.131135 3.318030 3.704984 4.140246 14 H 3.207580 2.126191 3.311976 3.688680 4.123508 15 C 3.881692 3.889934 3.363040 3.619501 4.560655 16 H 3.900598 4.243827 3.126514 3.313171 4.506529 17 C 3.619741 3.363344 3.889689 3.881535 4.184698 18 H 3.313455 3.126806 4.243655 3.900508 3.636155 19 O 4.529758 3.880246 4.656157 4.891438 5.193029 20 O 4.891583 4.656426 3.879911 4.529515 5.715878 21 C 5.267120 4.681139 4.680823 5.266926 6.083414 22 H 5.357789 4.600200 4.599900 5.357620 6.276786 23 H 6.270612 5.708638 5.708315 6.270408 7.026397 6 7 8 9 10 6 H 0.000000 7 H 5.018782 0.000000 8 H 4.301439 2.495406 0.000000 9 C 3.541446 2.190726 3.500937 0.000000 10 H 4.204691 2.501556 4.140072 1.109914 0.000000 11 H 4.203951 2.505658 4.123680 1.113789 1.772817 12 C 2.190727 3.541449 4.003730 1.542719 2.177929 13 H 2.501399 4.205032 4.765506 2.177921 2.276145 14 H 2.505829 4.203618 4.749150 2.177765 2.882853 15 C 4.574206 3.764556 4.184259 3.356548 4.388199 16 H 5.051378 3.311881 3.635625 3.562888 4.551762 17 C 3.765112 4.573763 4.560343 3.652440 4.723975 18 H 3.312438 5.051050 4.506310 4.143023 5.226265 19 O 4.099104 5.338774 5.715600 3.966060 4.890773 20 O 5.339255 4.098465 5.192592 3.483100 4.314164 21 C 5.115828 5.115248 6.083062 3.892063 4.666254 22 H 5.037670 5.037132 6.276490 3.523214 4.095001 23 H 6.070708 6.070096 7.026013 4.972498 5.716940 11 12 13 14 15 11 H 0.000000 12 C 2.177752 0.000000 13 H 2.882530 1.109910 0.000000 14 H 2.270084 1.113795 1.772811 0.000000 15 C 2.783489 3.652346 4.723786 3.285775 0.000000 16 H 3.104615 4.142945 5.226185 4.026563 1.068526 17 C 3.286290 3.356398 4.387893 2.782859 1.344422 18 H 4.027057 3.562711 4.551466 3.103937 2.244519 19 O 3.428891 3.482956 4.313707 2.541782 2.260927 20 O 2.542257 3.966024 4.890551 3.428591 1.405796 21 C 3.015593 3.891997 4.665867 3.015350 2.291096 22 H 2.645242 3.523193 4.094607 2.645251 3.011206 23 H 4.049286 4.972425 5.716524 4.049046 2.985511 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 3.322697 1.405799 2.069177 0.000000 20 O 2.069175 2.260927 3.322697 2.332248 0.000000 21 C 3.263287 2.291098 3.263289 1.457512 1.457511 22 H 3.914820 3.011210 3.914826 2.083470 2.083470 23 H 3.892887 2.985510 3.892884 2.083856 2.083855 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406937 0.7571688 0.7189440 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7877540664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Exo PM6 2.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) = -0.585503770751E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177937 0.000014572 0.000069703 2 6 0.000116261 -0.000020547 -0.000020194 3 6 0.000116044 0.000020653 -0.000020706 4 6 0.000177664 -0.000014476 0.000069544 5 1 0.000013907 -0.000003066 0.000019065 6 1 0.000008779 -0.000002073 -0.000001125 7 1 0.000008744 0.000002084 -0.000001210 8 1 0.000013911 0.000003035 0.000018972 9 6 0.000027529 -0.000006645 -0.000082099 10 1 -0.000007765 0.000002197 -0.000015156 11 1 0.000013927 0.000001507 -0.000012081 12 6 0.000027541 0.000006786 -0.000082111 13 1 -0.000007827 -0.000002222 -0.000015252 14 1 0.000014034 -0.000001521 -0.000012106 15 6 -0.000087854 -0.000000748 0.000053220 16 1 -0.000007034 0.000001174 0.000007741 17 6 -0.000087841 0.000000507 0.000053095 18 1 -0.000007029 -0.000001195 0.000007710 19 8 -0.000166616 -0.000003816 0.000001347 20 8 -0.000166666 0.000003752 0.000001653 21 6 -0.000152837 0.000000033 -0.000028717 22 1 -0.000017837 0.000000012 -0.000005959 23 1 -0.000006972 -0.000000001 -0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177937 RMS 0.000056616 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 = 0.037933519 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88370 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 -12.88370 2 -0.05308 -12.62599 3 -0.05304 -12.36828 4 -0.05299 -12.11056 5 -0.05293 -11.85283 6 -0.05287 -11.59510 7 -0.05281 -11.33738 8 -0.05273 -11.07966 9 -0.05266 -10.82196 10 -0.05257 -10.56426 11 -0.05248 -10.30659 12 -0.05238 -10.04893 13 -0.05227 -9.79128 14 -0.05215 -9.53364 15 -0.05202 -9.27601 16 -0.05187 -9.01837 17 -0.05171 -8.76074 18 -0.05152 -8.50310 19 -0.05132 -8.24545 20 -0.05109 -7.98779 21 -0.05083 -7.73012 22 -0.05053 -7.47245 23 -0.05020 -7.21478 24 -0.04983 -6.95711 25 -0.04941 -6.69944 26 -0.04893 -6.44177 27 -0.04839 -6.18410 28 -0.04778 -5.92643 29 -0.04710 -5.66876 30 -0.04633 -5.41109 31 -0.04547 -5.15342 32 -0.04450 -4.89574 33 -0.04341 -4.63805 34 -0.04220 -4.38036 35 -0.04084 -4.12267 36 -0.03934 -3.86497 37 -0.03766 -3.60727 38 -0.03581 -3.34957 39 -0.03377 -3.09187 40 -0.03152 -2.83417 41 -0.02907 -2.57647 42 -0.02639 -2.31878 43 -0.02350 -2.06109 44 -0.02040 -1.80341 45 -0.01710 -1.54575 46 -0.01364 -1.28810 47 -0.01011 -1.03046 48 -0.00663 -0.77283 49 -0.00345 -0.51522 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51540 54 -0.01141 0.77308 55 -0.01914 1.03074 56 -0.02781 1.28841 57 -0.03699 1.54609 58 -0.04640 1.80376 59 -0.05579 2.06145 60 -0.06498 2.31914 61 -0.07377 2.57683 62 -0.08195 2.83453 63 -0.08933 3.09221 64 -0.09567 3.34986 65 -0.10076 3.60742 66 -0.10440 3.86462 67 -0.10658 4.12009 68 -0.10763 4.37146 69 -0.10809 4.62522 70 -0.10821 4.85112 71 -0.10824 5.10396 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416074 0.730883 -0.585948 2 6 0 1.744543 1.420549 0.348346 3 6 0 1.744268 -1.420504 0.348261 4 6 0 2.415874 -0.730914 -0.586034 5 1 0 2.991418 1.222890 -1.366762 6 1 0 1.742173 2.509412 0.368545 7 1 0 1.741607 -2.509369 0.368340 8 1 0 2.990986 -1.222987 -1.366977 9 6 0 0.940921 -0.771290 1.434766 10 1 0 1.309636 -1.137903 2.415353 11 1 0 -0.108501 -1.135033 1.351511 12 6 0 0.940831 0.771429 1.434635 13 1 0 1.309069 1.138241 2.415325 14 1 0 -0.108598 1.135050 1.350866 15 6 0 -1.152947 -0.672210 -1.186744 16 1 0 -0.622837 -1.448970 -1.694065 17 6 0 -1.152981 0.672212 -1.186722 18 1 0 -0.622914 1.449017 -1.694019 19 8 0 -2.080403 1.166085 -0.252780 20 8 0 -2.080351 -1.166163 -0.252830 21 6 0 -2.715829 -0.000066 0.347774 22 1 0 -2.496830 -0.000084 1.422775 23 1 0 -3.777381 -0.000084 0.067795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439781 2.841052 0.000000 4 C 1.461796 2.439783 1.341453 0.000000 5 H 1.087549 2.129638 3.388837 2.181315 0.000000 6 H 2.127996 1.089054 3.929969 3.444533 2.495404 7 H 3.444533 3.929970 1.089054 2.127997 4.301438 8 H 2.181315 3.388839 2.129638 1.087549 2.445877 9 C 2.918199 2.574932 1.499112 2.502149 4.003729 10 H 3.704642 3.317731 2.131112 3.224551 4.765095 11 H 3.689020 3.312267 2.126207 3.207782 4.749559 12 C 2.502147 1.499111 2.574934 2.918199 3.500935 13 H 3.224754 2.131135 3.318030 3.704984 4.140246 14 H 3.207580 2.126191 3.311976 3.688680 4.123508 15 C 3.881692 3.889934 3.363040 3.619501 4.560655 16 H 3.900598 4.243827 3.126514 3.313171 4.506529 17 C 3.619741 3.363344 3.889689 3.881535 4.184698 18 H 3.313455 3.126806 4.243655 3.900508 3.636155 19 O 4.529758 3.880246 4.656157 4.891438 5.193029 20 O 4.891583 4.656426 3.879911 4.529515 5.715878 21 C 5.267120 4.681139 4.680823 5.266926 6.083414 22 H 5.357789 4.600200 4.599900 5.357620 6.276786 23 H 6.270612 5.708638 5.708315 6.270408 7.026397 6 7 8 9 10 6 H 0.000000 7 H 5.018782 0.000000 8 H 4.301439 2.495406 0.000000 9 C 3.541446 2.190726 3.500937 0.000000 10 H 4.204691 2.501556 4.140072 1.109914 0.000000 11 H 4.203951 2.505658 4.123680 1.113789 1.772817 12 C 2.190727 3.541449 4.003730 1.542719 2.177929 13 H 2.501399 4.205032 4.765506 2.177921 2.276145 14 H 2.505829 4.203618 4.749150 2.177765 2.882853 15 C 4.574206 3.764556 4.184259 3.356548 4.388199 16 H 5.051378 3.311881 3.635625 3.562888 4.551762 17 C 3.765112 4.573763 4.560343 3.652440 4.723975 18 H 3.312438 5.051050 4.506310 4.143023 5.226265 19 O 4.099104 5.338774 5.715600 3.966060 4.890773 20 O 5.339255 4.098465 5.192592 3.483100 4.314164 21 C 5.115828 5.115248 6.083062 3.892063 4.666254 22 H 5.037670 5.037132 6.276490 3.523214 4.095001 23 H 6.070708 6.070096 7.026013 4.972498 5.716940 11 12 13 14 15 11 H 0.000000 12 C 2.177752 0.000000 13 H 2.882530 1.109910 0.000000 14 H 2.270084 1.113795 1.772811 0.000000 15 C 2.783489 3.652346 4.723786 3.285775 0.000000 16 H 3.104615 4.142945 5.226185 4.026563 1.068526 17 C 3.286290 3.356398 4.387893 2.782859 1.344422 18 H 4.027057 3.562711 4.551466 3.103937 2.244519 19 O 3.428891 3.482956 4.313707 2.541782 2.260927 20 O 2.542257 3.966024 4.890551 3.428591 1.405796 21 C 3.015593 3.891997 4.665867 3.015350 2.291096 22 H 2.645242 3.523193 4.094607 2.645251 3.011206 23 H 4.049286 4.972425 5.716524 4.049046 2.985511 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 3.322697 1.405799 2.069177 0.000000 20 O 2.069175 2.260927 3.322697 2.332248 0.000000 21 C 3.263287 2.291098 3.263289 1.457512 1.457511 22 H 3.914820 3.011210 3.914826 2.083470 2.083470 23 H 3.892887 2.985510 3.892884 2.083856 2.083855 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864345 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406937 0.7571688 0.7189440 ********************************************************************** 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 -0.50744 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 -- 0.20448 0.20604 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 4.177683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120625 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177685 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859816 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 H 0.867348 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859817 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.261011 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862474 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851403 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261024 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862479 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851386 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017770 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808442 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017786 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808441 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 O 6.402996 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402992 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870987 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868004 Mulliken charges: 1 1 C -0.177683 2 C -0.120625 3 C -0.120625 4 C -0.177685 5 H 0.140184 6 H 0.132651 7 H 0.132652 8 H 0.140183 9 C -0.261011 10 H 0.137526 11 H 0.148597 12 C -0.261024 13 H 0.137521 14 H 0.148614 15 C -0.017770 16 H 0.191558 17 C -0.017786 18 H 0.191559 19 O -0.402996 20 O -0.402992 21 C 0.198142 22 H 0.129013 23 H 0.131996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037499 2 C 0.012026 3 C 0.012027 4 C -0.037501 9 C 0.025112 12 C 0.025110 15 C 0.173788 17 C 0.173773 19 O -0.402996 20 O -0.402992 21 C 0.459151 APT charges: 1 1 C -0.177683 2 C -0.120625 3 C -0.120625 4 C -0.177685 5 H 0.140184 6 H 0.132651 7 H 0.132652 8 H 0.140183 9 C -0.261011 10 H 0.137526 11 H 0.148597 12 C -0.261024 13 H 0.137521 14 H 0.148614 15 C -0.017770 16 H 0.191558 17 C -0.017786 18 H 0.191559 19 O -0.402996 20 O -0.402992 21 C 0.198142 22 H 0.129013 23 H 0.131996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037499 2 C 0.012026 3 C 0.012027 4 C -0.037501 9 C 0.025112 12 C 0.025110 15 C 0.173788 17 C 0.173773 19 O -0.402996 20 O -0.402992 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617877540664D+02 E-N=-6.474836421665D+02 KE=-3.714473238579D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.003 0.001 77.619 -24.842 0.002 50.933 This type of calculation cannot be archived. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 21:16:54 2017.