Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15916. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09485 -1.35476 0.1004 C 1.09358 1.35468 0.10156 C 0.70358 -0.77127 1.43414 H -0.28764 -1.16167 1.74078 H 1.4224 -1.14311 2.19402 C 0.70294 0.76969 1.43486 H -0.28866 1.15895 1.74181 H 1.42138 1.14152 2.19508 H 0.93426 2.42864 0.00933 H 0.93547 -2.42853 0.00675 C -0.6284 0.70118 -0.99568 H -0.36851 1.41773 -1.75162 C -0.62829 -0.69975 -0.99679 H -0.36775 -1.41543 -1.75324 O -1.69764 1.16486 -0.19789 O -1.69719 -1.16507 -0.19951 C -2.36144 -0.00073 0.35912 H -3.4034 -0.00057 0.01222 H -2.21828 -0.0015 1.44729 C 2.02322 0.70386 -0.70229 H 2.61755 1.24963 -1.42814 C 2.02382 -0.70242 -0.70294 H 2.61867 -1.24697 -1.42933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094851 -1.354756 0.100401 2 6 0 1.093583 1.354682 0.101561 3 6 0 0.703577 -0.771266 1.434140 4 1 0 -0.287644 -1.161673 1.740784 5 1 0 1.422402 -1.143111 2.194023 6 6 0 0.702937 0.769693 1.434859 7 1 0 -0.288656 1.158953 1.741806 8 1 0 1.421384 1.141521 2.195077 9 1 0 0.934263 2.428643 0.009334 10 1 0 0.935468 -2.428527 0.006749 11 6 0 -0.628402 0.701182 -0.995678 12 1 0 -0.368511 1.417733 -1.751621 13 6 0 -0.628290 -0.699750 -0.996786 14 1 0 -0.367747 -1.415427 -1.753235 15 8 0 -1.697641 1.164859 -0.197893 16 8 0 -1.697194 -1.165070 -0.199514 17 6 0 -2.361435 -0.000729 0.359122 18 1 0 -3.403401 -0.000572 0.012220 19 1 0 -2.218276 -0.001498 1.447289 20 6 0 2.023218 0.703859 -0.702293 21 1 0 2.617552 1.249633 -1.428142 22 6 0 2.023823 -0.702419 -0.702943 23 1 0 2.618672 -1.246968 -1.429330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709439 0.000000 3 C 1.507453 2.539198 0.000000 4 H 2.153934 3.305584 1.108588 0.000000 5 H 2.129633 3.274979 1.110135 1.769188 0.000000 6 C 2.539224 1.507481 1.540959 2.192035 2.180087 7 H 3.305607 2.153903 2.192015 2.320626 2.903742 8 H 3.275010 2.129718 2.180144 2.903767 2.284632 9 H 3.787900 1.089624 3.510371 4.169094 4.215278 10 H 1.089568 3.787699 2.199485 2.471396 2.583325 11 C 2.897908 2.143882 3.137879 3.327848 4.216800 12 H 3.641169 2.361351 4.011254 4.342438 5.033229 13 C 2.145243 2.896878 2.772794 2.797088 3.818792 14 H 2.361957 3.639953 3.423746 3.504137 4.342768 15 O 3.772990 2.813652 3.489693 3.340556 4.558800 16 O 2.814506 3.772033 2.930462 2.398249 3.932096 17 C 3.721053 3.720299 3.338217 2.749071 4.357674 18 H 4.698496 4.697612 4.413966 3.747537 5.417936 19 H 3.823902 3.823430 3.021579 2.271450 3.887857 20 C 2.396681 1.390674 2.912352 3.845636 3.487252 21 H 3.381997 2.161830 3.992492 4.929163 4.502631 22 C 1.390645 2.396714 2.512949 3.394937 2.991376 23 H 2.161880 3.382027 3.477548 4.301578 3.817137 6 7 8 9 10 6 C 0.000000 7 H 1.108601 0.000000 8 H 1.110114 1.769179 0.000000 9 H 2.199488 2.471660 2.582914 0.000000 10 H 3.510296 4.168803 4.215464 4.857171 0.000000 11 C 2.772123 2.796212 3.817910 2.536946 3.639454 12 H 3.423684 3.503909 4.342401 2.412493 4.425601 13 C 3.137567 3.327163 4.216566 3.638776 2.537931 14 H 4.010618 4.341543 5.032707 4.424789 2.412941 15 O 2.929985 2.397437 3.931306 2.926946 4.459548 16 O 3.489285 3.339728 4.558504 4.459031 2.927418 17 C 3.337834 2.748289 4.357199 4.109237 4.109494 18 H 4.413527 3.746679 5.417360 4.971561 4.972000 19 H 3.021320 2.270863 3.887519 4.232234 4.232225 20 C 2.512945 3.394921 2.991405 2.160351 3.390838 21 H 3.477480 4.301493 3.817096 2.507960 4.291524 22 C 2.912396 3.845655 3.487344 3.390874 2.160469 23 H 3.992561 4.929210 4.502744 4.291515 2.508302 11 12 13 14 15 11 C 0.000000 12 H 1.073517 0.000000 13 C 1.400932 2.262962 0.000000 14 H 2.263154 2.833161 1.073448 0.000000 15 O 1.412349 2.060243 2.293144 3.293263 0.000000 16 O 2.293271 3.293221 1.412346 2.060135 2.329930 17 C 2.309018 3.230947 2.308876 3.230823 1.452406 18 H 3.034623 3.785932 3.034499 3.786006 2.076534 19 H 2.998257 3.958393 2.998185 3.958157 2.082804 20 C 2.667803 2.707595 3.014521 3.363416 3.783085 21 H 3.320247 3.008233 3.810729 4.015002 4.487938 22 C 3.014977 3.364228 2.668343 2.707601 4.194174 23 H 3.811408 4.015939 3.321040 3.008653 5.095479 16 17 18 19 20 16 O 0.000000 17 C 1.452233 0.000000 18 H 2.076543 1.098196 0.000000 19 H 2.082639 1.097544 1.861168 0.000000 20 C 4.193703 4.565986 5.518600 4.807130 0.000000 21 H 5.094836 5.435810 6.315816 5.763564 1.085338 22 C 3.783313 4.566272 5.518950 4.807306 1.406278 23 H 4.488413 5.436280 6.316402 5.763870 2.165381 21 22 23 21 H 0.000000 22 C 2.165395 0.000000 23 H 2.496602 1.085365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000524 1.0977088 1.0231412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3612203167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.543292365273E-02 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-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 -- -1.16992 -1.08389 -1.06196 -0.97186 -0.94751 Alpha occ. eigenvalues -- -0.94379 -0.87093 -0.80574 -0.78358 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50337 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48979 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42273 -0.39273 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01159 0.01458 0.05897 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10961 0.15053 0.15320 0.15900 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20758 0.20873 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080868 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080746 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.258230 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857469 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258261 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862208 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870183 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.992998 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823260 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993185 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823233 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425915 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425792 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791286 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871840 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.876218 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201460 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857861 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201273 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857867 Mulliken charges: 1 1 C -0.080868 2 C -0.080746 3 C -0.258230 4 H 0.142531 5 H 0.137798 6 C -0.258261 7 H 0.142550 8 H 0.137792 9 H 0.129803 10 H 0.129817 11 C 0.007002 12 H 0.176740 13 C 0.006815 14 H 0.176767 15 O -0.425915 16 O -0.425792 17 C 0.208714 18 H 0.128160 19 H 0.123782 20 C -0.201460 21 H 0.142139 22 C -0.201273 23 H 0.142133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048949 2 C 0.049057 3 C 0.022100 6 C 0.022082 11 C 0.183742 13 C 0.183581 15 O -0.425915 16 O -0.425792 17 C 0.460656 20 C -0.059321 22 C -0.059140 APT charges: 1 1 C -0.080868 2 C -0.080746 3 C -0.258230 4 H 0.142531 5 H 0.137798 6 C -0.258261 7 H 0.142550 8 H 0.137792 9 H 0.129803 10 H 0.129817 11 C 0.007002 12 H 0.176740 13 C 0.006815 14 H 0.176767 15 O -0.425915 16 O -0.425792 17 C 0.208714 18 H 0.128160 19 H 0.123782 20 C -0.201460 21 H 0.142139 22 C -0.201273 23 H 0.142133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048949 2 C 0.049057 3 C 0.022100 6 C 0.022082 11 C 0.183742 13 C 0.183581 15 O -0.425915 16 O -0.425792 17 C 0.460656 20 C -0.059321 22 C -0.059140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0683 Y= -0.0006 Z= 0.2341 Tot= 0.2439 N-N= 3.833612203167D+02 E-N=-6.904564170052D+02 KE=-3.754898737608D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.524 0.016 83.837 -10.165 0.011 46.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022298 -0.000011774 0.000004026 2 6 -0.000006428 0.000064126 0.000038033 3 6 0.000010079 -0.000005052 -0.000025549 4 1 -0.000001958 -0.000001471 -0.000007384 5 1 0.000000017 -0.000000112 -0.000006408 6 6 -0.000012062 0.000000130 -0.000030514 7 1 0.000003162 0.000004404 0.000001833 8 1 0.000006108 -0.000004286 -0.000008409 9 1 -0.000016617 -0.000011350 0.000006942 10 1 0.000007922 -0.000000019 0.000007893 11 6 0.000039705 -0.000085500 -0.000039049 12 1 -0.000018878 -0.000014872 0.000034738 13 6 0.000020078 0.000039646 -0.000000893 14 1 0.000001682 0.000018747 0.000025079 15 8 -0.000022814 0.000045826 0.000012883 16 8 0.000032157 -0.000079710 -0.000044094 17 6 0.000005972 0.000064751 0.000008627 18 1 0.000002333 -0.000004271 0.000005162 19 1 -0.000016200 0.000005958 0.000021454 20 6 0.000008217 0.000017250 -0.000007659 21 1 0.000008257 -0.000001301 -0.000001312 22 6 -0.000021616 -0.000041992 0.000000223 23 1 -0.000006818 0.000000870 0.000004378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085500 RMS 0.000025288 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 1.097770 -1.351018 0.113380 2 6 0 1.096479 1.350923 0.114522 3 6 0 0.723605 -0.771395 1.454437 4 1 0 -0.267397 -1.161179 1.763982 5 1 0 1.444181 -1.143935 2.211305 6 6 0 0.722965 0.769804 1.455156 7 1 0 -0.268407 1.158438 1.765010 8 1 0 1.443167 1.142332 2.212353 9 1 0 0.953398 2.427753 0.027550 10 1 0 0.954578 -2.427650 0.024950 11 6 0 -0.595149 0.708358 -0.966233 12 1 0 -0.364931 1.410969 -1.746818 13 6 0 -0.595056 -0.706947 -0.967360 14 1 0 -0.364161 -1.408682 -1.748426 15 8 0 -1.677879 1.164504 -0.179046 16 8 0 -1.677431 -1.164731 -0.180668 17 6 0 -2.340872 -0.000735 0.377983 18 1 0 -3.382874 -0.000579 0.031029 19 1 0 -2.198390 -0.001507 1.466313 20 6 0 2.044923 0.698160 -0.685487 21 1 0 2.644980 1.252286 -1.400371 22 6 0 2.045525 -0.696732 -0.686130 23 1 0 2.646102 -1.249636 -1.401565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701942 0.000000 3 C 1.508110 2.537447 0.000000 4 H 2.150397 3.300232 1.108979 0.000000 5 H 2.136393 3.277455 1.109444 1.769151 0.000000 6 C 2.537466 1.508148 1.541199 2.192005 2.180438 7 H 3.300256 2.150366 2.191985 2.319617 2.903972 8 H 3.277466 2.136492 2.180495 2.904002 2.286267 9 H 3.782502 1.089770 3.510464 4.169649 4.215045 10 H 1.089706 3.782298 2.199992 2.474148 2.582206 11 C 2.876207 2.107730 3.128645 3.325156 4.205544 12 H 3.637087 2.367258 4.024382 4.353294 5.046499 13 C 2.109144 2.875168 2.758283 2.788175 3.801758 14 H 2.367887 3.635858 3.442049 3.522447 4.361154 15 O 3.757338 2.796068 3.490429 3.342697 4.559597 16 O 2.796946 3.756358 2.931426 2.402057 3.932739 17 C 3.703719 3.702941 3.338216 2.750804 4.358280 18 H 4.680453 4.679544 4.414003 3.749176 5.418610 19 H 3.810023 3.809536 3.021742 2.272043 3.889534 20 C 2.394665 1.402020 2.912859 3.847579 3.485055 21 H 3.385630 2.168521 3.992103 4.931519 4.497554 22 C 1.401979 2.394708 2.516957 3.401230 2.992780 23 H 2.168564 3.385670 3.475839 4.303138 3.809018 6 7 8 9 10 6 C 0.000000 7 H 1.108992 0.000000 8 H 1.109421 1.769141 0.000000 9 H 2.199989 2.474417 2.581772 0.000000 10 H 3.510392 4.169356 4.215237 4.855404 0.000000 11 C 2.757594 2.787296 3.800852 2.518317 3.635745 12 H 3.441983 3.522218 4.360782 2.433150 4.428912 13 C 3.128348 3.324486 4.205326 3.635093 2.519299 14 H 4.023752 4.352413 5.045977 4.428124 2.433564 15 O 2.930948 2.401250 3.931947 2.926107 4.458141 16 O 3.490021 3.341874 4.559301 4.457640 2.926554 17 C 3.337833 2.750024 4.357805 4.107624 4.107863 18 H 4.413564 3.748322 5.418035 4.969916 4.970333 19 H 3.021483 2.271459 3.889200 4.231444 4.231419 20 C 2.516954 3.401219 2.992804 2.165950 3.385892 21 H 3.475768 4.303053 3.808965 2.506417 4.293126 22 C 2.912902 3.847600 3.485139 3.385925 2.166074 23 H 3.992174 4.931570 4.497663 4.293111 2.506774 11 12 13 14 15 11 C 0.000000 12 H 1.075163 0.000000 13 C 1.415305 2.268497 0.000000 14 H 2.268709 2.819651 1.075085 0.000000 15 O 1.414227 2.059730 2.301363 3.287871 0.000000 16 O 2.301501 3.287812 1.414208 2.059625 2.329235 17 C 2.314580 3.226768 2.314423 3.226657 1.451765 18 H 3.044427 3.776399 3.044284 3.776486 2.075707 19 H 2.998595 3.959908 2.998515 3.959682 2.082720 20 C 2.654977 2.727987 3.003876 3.372285 3.785923 21 H 3.314025 3.033936 3.811027 4.031975 4.492933 22 C 3.004313 3.373094 2.655535 2.727991 4.193456 23 H 3.811688 4.032907 3.314839 3.034352 5.100925 16 17 18 19 20 16 O 0.000000 17 C 1.451596 0.000000 18 H 2.075717 1.098247 0.000000 19 H 2.082555 1.097617 1.860926 0.000000 20 C 4.192985 4.566686 5.519295 4.808896 0.000000 21 H 5.100282 5.439790 6.320886 5.766117 1.085441 22 C 3.786148 4.566971 5.519644 4.809071 1.394892 23 H 4.493410 5.440263 6.321474 5.766425 2.160577 21 22 23 21 H 0.000000 22 C 2.160592 0.000000 23 H 2.501923 1.085469 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037529 1.1008521 1.0258180 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5184746205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.036848 -0.000016 0.036624 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) = -0.669525805790E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015054175 0.002729863 -0.005179870 2 6 -0.015056073 -0.002681031 -0.005159887 3 6 0.000570273 -0.000129674 0.000722004 4 1 0.000057362 0.000037984 0.000215136 5 1 0.000128492 -0.000049154 -0.000129972 6 6 0.000547834 0.000124445 0.000717000 7 1 0.000062618 -0.000035347 0.000224722 8 1 0.000134822 0.000045049 -0.000132443 9 1 0.000051544 -0.000082491 -0.000022377 10 1 0.000074260 0.000071033 -0.000022496 11 6 0.011940244 0.007509604 0.008236224 12 1 -0.001261865 -0.000771121 -0.000823207 13 6 0.011906631 -0.007559192 0.008257637 14 1 -0.001241580 0.000774545 -0.000833047 15 8 0.000083329 -0.000385310 -0.000639126 16 8 0.000139286 0.000352435 -0.000697448 17 6 0.000805162 0.000066373 -0.000457737 18 1 0.000079913 -0.000004168 -0.000049410 19 1 -0.000003556 0.000005886 -0.000006337 20 6 0.002456109 -0.005217514 -0.002781742 21 1 0.000584857 0.000174405 0.000662278 22 6 0.002424360 0.005198117 -0.002767515 23 1 0.000570155 -0.000174740 0.000667614 ------------------------------------------------------------------- Cartesian Forces: Max 0.015056073 RMS 0.004079158 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 = 0.000014990 at pt 45 Maximum DWI gradient std dev = 0.024211809 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.25776 # 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 1.080908 -1.347876 0.107407 2 6 0 1.079624 1.347812 0.108557 3 6 0 0.724277 -0.771535 1.455281 4 1 0 -0.266807 -1.160573 1.766963 5 1 0 1.445866 -1.144633 2.209813 6 6 0 0.723629 0.769939 1.456002 7 1 0 -0.267764 1.157860 1.768103 8 1 0 1.444928 1.142974 2.210824 9 1 0 0.954395 2.427400 0.027394 10 1 0 0.955804 -2.427331 0.024821 11 6 0 -0.581775 0.716507 -0.956725 12 1 0 -0.381207 1.403084 -1.760898 13 6 0 -0.581699 -0.715153 -0.957841 14 1 0 -0.380244 -1.400752 -1.762540 15 8 0 -1.677862 1.164184 -0.179571 16 8 0 -1.677379 -1.164429 -0.181233 17 6 0 -2.339955 -0.000676 0.377462 18 1 0 -3.381917 -0.000617 0.030290 19 1 0 -2.198399 -0.001452 1.466015 20 6 0 2.047594 0.692356 -0.688511 21 1 0 2.653325 1.255068 -1.391692 22 6 0 2.048164 -0.690928 -0.689147 23 1 0 2.654336 -1.252463 -1.392908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.695689 0.000000 3 C 1.508681 2.536054 0.000000 4 H 2.146054 3.294721 1.109389 0.000000 5 H 2.143505 3.280502 1.108698 1.769073 0.000000 6 C 2.536040 1.508734 1.541475 2.191926 2.180698 7 H 3.294775 2.146073 2.191933 2.318434 2.903982 8 H 3.280428 2.143579 2.180718 2.904029 2.287608 9 H 3.778242 1.089853 3.510698 4.170251 4.214726 10 H 1.089815 3.778102 2.200336 2.476794 2.580632 11 C 2.856321 2.072105 3.120547 3.322817 4.195489 12 H 3.632646 2.373172 4.036690 4.362480 5.059209 13 C 2.073489 2.855350 2.744433 2.778870 3.785434 14 H 2.373702 3.631366 3.459805 3.539484 4.379482 15 O 3.742140 2.778573 3.491421 3.344333 4.560424 16 O 2.779409 3.741176 2.932660 2.405243 3.933465 17 C 3.686486 3.685682 3.338478 2.752093 4.358737 18 H 4.662388 4.661516 4.414266 3.750393 5.419094 19 H 3.796384 3.795871 3.022445 2.272703 3.891114 20 C 2.393849 1.414888 2.913759 3.849566 3.483804 21 H 3.390444 2.176208 3.991692 4.933518 4.493035 22 C 1.414801 2.393923 2.521458 3.407659 2.995427 23 H 2.176171 3.390508 3.473989 4.304219 3.801529 6 7 8 9 10 6 C 0.000000 7 H 1.109391 0.000000 8 H 1.108686 1.769050 0.000000 9 H 2.200307 2.476988 2.580260 0.000000 10 H 3.510658 4.170101 4.214847 4.854732 0.000000 11 C 2.743754 2.778143 3.784543 2.501093 3.634735 12 H 3.459766 3.539329 4.379156 2.455819 4.432659 13 C 3.120260 3.322274 4.195271 3.633994 2.502218 14 H 4.036019 4.361718 5.058598 4.431689 2.456328 15 O 2.932181 2.404548 3.932716 2.927000 4.458357 16 O 3.491011 3.343643 4.560137 4.457690 2.927632 17 C 3.338060 2.751375 4.358268 4.107413 4.107923 18 H 4.413833 3.749669 5.418576 4.969797 4.970392 19 H 3.022150 2.272138 3.890795 4.231910 4.232130 20 C 2.521476 3.407716 2.995398 2.172092 3.381316 21 H 3.473966 4.304243 3.801435 2.504901 4.295131 22 C 2.913793 3.849626 3.483809 3.381380 2.172118 23 H 3.991745 4.933590 4.493069 4.295166 2.505051 11 12 13 14 15 11 C 0.000000 12 H 1.076248 0.000000 13 C 1.431660 2.274208 0.000000 14 H 2.274365 2.803836 1.076183 0.000000 15 O 1.416259 2.058879 2.310667 3.281539 0.000000 16 O 2.310769 3.281391 1.416151 2.058869 2.328613 17 C 2.320690 3.221772 2.320555 3.221845 1.451052 18 H 3.054383 3.766031 3.054208 3.766253 2.074754 19 H 2.999767 3.960792 2.999694 3.960719 2.082695 20 C 2.643125 2.748495 2.994462 3.380686 3.789547 21 H 3.308341 3.060491 3.812529 4.048882 4.498519 22 C 2.994838 3.381624 2.643665 2.748306 4.193373 23 H 3.813071 4.049921 3.309065 3.060603 5.106888 16 17 18 19 20 16 O 0.000000 17 C 1.451023 0.000000 18 H 2.074765 1.098278 0.000000 19 H 2.082643 1.097719 1.860651 0.000000 20 C 4.192900 4.568061 5.520551 4.811633 0.000000 21 H 5.106288 5.444230 6.326367 5.769277 1.085365 22 C 3.789703 4.568336 5.520861 4.811798 1.383284 23 H 4.498851 5.444641 6.326844 5.769532 2.155604 21 22 23 21 H 0.000000 22 C 2.155618 0.000000 23 H 2.507532 1.085377 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066500 1.1036465 1.0281045 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6387805747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= -0.000090 0.000000 -0.000105 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) = -0.106335027147E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.91D-08 Max=9.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029900852 0.005816550 -0.011149629 2 6 -0.029916271 -0.005809407 -0.011166034 3 6 0.001099363 -0.000216164 0.001493389 4 1 0.000105174 0.000107361 0.000495554 5 1 0.000276857 -0.000128107 -0.000273087 6 6 0.001102325 0.000213569 0.001495895 7 1 0.000107848 -0.000106841 0.000500055 8 1 0.000280599 0.000126321 -0.000275185 9 1 0.000145956 -0.000118737 -0.000048779 10 1 0.000150003 0.000120116 -0.000048811 11 6 0.023926265 0.014253033 0.017004470 12 1 -0.002386727 -0.001392637 -0.001831813 13 6 0.023911671 -0.014287792 0.016986925 14 1 -0.002381560 0.001391661 -0.001833313 15 8 0.000162357 -0.000841753 -0.001307544 16 8 0.000177693 0.000836192 -0.001329093 17 6 0.001715387 0.000023911 -0.001011310 18 1 0.000153374 -0.000000715 -0.000121699 19 1 0.000016458 0.000001414 -0.000053861 20 6 0.004403174 -0.008965853 -0.005138775 21 1 0.001233939 0.000414226 0.001373288 22 6 0.004386112 0.008979056 -0.005131854 23 1 0.001230856 -0.000415405 0.001371211 ------------------------------------------------------------------- Cartesian Forces: Max 0.029916271 RMS 0.008105491 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 = 0.000015059 at pt 13 Maximum DWI gradient std dev = 0.011046493 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.51547 # 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 1.063989 -1.344574 0.101009 2 6 0 1.062697 1.344514 0.102150 3 6 0 0.724890 -0.771644 1.456097 4 1 0 -0.266095 -1.159817 1.770412 5 1 0 1.447826 -1.145578 2.207824 6 6 0 0.724244 0.770048 1.456819 7 1 0 -0.267037 1.157107 1.771576 8 1 0 1.446910 1.143911 2.208823 9 1 0 0.955296 2.426805 0.027094 10 1 0 0.956718 -2.426731 0.024517 11 6 0 -0.568263 0.724421 -0.946990 12 1 0 -0.396694 1.394283 -1.773775 13 6 0 -0.568193 -0.723085 -0.948117 14 1 0 -0.395710 -1.391954 -1.775425 15 8 0 -1.677786 1.163820 -0.180124 16 8 0 -1.677299 -1.164067 -0.181793 17 6 0 -2.338960 -0.000666 0.376876 18 1 0 -3.380872 -0.000619 0.029419 19 1 0 -2.198300 -0.001445 1.465640 20 6 0 2.050024 0.687464 -0.691362 21 1 0 2.661915 1.258095 -1.382418 22 6 0 2.050586 -0.686028 -0.691995 23 1 0 2.662912 -1.255494 -1.383646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.689088 0.000000 3 C 1.509801 2.534840 0.000000 4 H 2.142467 3.289447 1.109740 0.000000 5 H 2.150721 3.283710 1.107952 1.768914 0.000000 6 C 2.534812 1.509864 1.541692 2.191687 2.181101 7 H 3.289503 2.142498 2.191695 2.316924 2.904036 8 H 3.283606 2.150798 2.181115 2.904093 2.289490 9 H 3.773669 1.090193 3.510729 4.170709 4.214273 10 H 1.090149 3.773533 2.200563 2.479616 2.578638 11 C 2.836069 2.035986 3.112118 3.320532 4.185016 12 H 3.626257 2.377266 4.047377 4.370554 5.070136 13 C 2.037383 2.835106 2.730323 2.769910 3.768660 14 H 2.377807 3.624982 3.476098 3.555790 4.396089 15 O 3.726715 2.760901 3.492290 3.346155 4.561257 16 O 2.761742 3.725745 2.933801 2.408862 3.934084 17 C 3.669094 3.668276 3.338607 2.753606 4.359237 18 H 4.644150 4.643272 4.414427 3.751884 5.419659 19 H 3.782690 3.782170 3.022968 2.273352 3.892828 20 C 2.393594 1.426952 2.914886 3.851907 3.482523 21 H 3.395262 2.183783 3.991124 4.935573 4.487927 22 C 1.426853 2.393678 2.525687 3.413932 2.997241 23 H 2.183733 3.395338 3.471913 4.305382 3.793042 6 7 8 9 10 6 C 0.000000 7 H 1.109741 0.000000 8 H 1.107940 1.768890 0.000000 9 H 2.200533 2.479809 2.578264 0.000000 10 H 3.510688 4.170574 4.214377 4.853538 0.000000 11 C 2.729643 2.769216 3.767764 2.483583 3.633064 12 H 3.476047 3.555640 4.395754 2.477319 4.434605 13 C 3.111841 3.320022 4.184804 3.632335 2.484709 14 H 4.046720 4.369838 5.069526 4.433645 2.477824 15 O 2.933323 2.408193 3.933343 2.927660 4.458088 16 O 3.491884 3.345495 4.560974 4.457415 2.928298 17 C 3.338187 2.752906 4.358772 4.106956 4.107486 18 H 4.413997 3.751188 5.419154 4.969381 4.969982 19 H 3.022671 2.272799 3.892520 4.232137 4.232374 20 C 2.525707 3.414001 2.997193 2.177135 3.377279 21 H 3.471890 4.305419 3.792926 2.503029 4.297104 22 C 2.914916 3.851974 3.482506 3.377348 2.177151 23 H 3.991176 4.935653 4.487944 4.297146 2.503161 11 12 13 14 15 11 C 0.000000 12 H 1.077833 0.000000 13 C 1.447506 2.279115 0.000000 14 H 2.279281 2.786237 1.077764 0.000000 15 O 1.418519 2.057677 2.319789 3.274246 0.000000 16 O 2.319886 3.274066 1.418391 2.057685 2.327887 17 C 2.326745 3.216143 2.326609 3.216256 1.450319 18 H 3.064283 3.755339 3.064098 3.755591 2.073723 19 H 3.000781 3.960764 3.000706 3.960726 2.082623 20 C 2.630995 2.767244 2.985068 3.388330 3.792736 21 H 3.302794 3.086551 3.814090 4.065253 4.504154 22 C 2.985424 3.389266 2.631535 2.767041 4.193413 23 H 3.814606 4.066289 3.303511 3.086629 5.113043 16 17 18 19 20 16 O 0.000000 17 C 1.450313 0.000000 18 H 2.073736 1.098320 0.000000 19 H 2.082587 1.097813 1.860433 0.000000 20 C 4.192942 4.569227 5.521559 4.814095 0.000000 21 H 5.112449 5.448701 6.331896 5.772310 1.085167 22 C 3.792882 4.569499 5.521862 4.814257 1.373492 23 H 4.504469 5.449105 6.332360 5.772560 2.151737 21 22 23 21 H 0.000000 22 C 2.151748 0.000000 23 H 2.513589 1.085180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097378 1.1065552 1.0304159 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7746591498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= -0.000061 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) = -0.168336344499E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-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=9.11D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.95D-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 -0.040954403 0.008407348 -0.016325266 2 6 -0.040972387 -0.008400030 -0.016348667 3 6 0.001354323 -0.000226935 0.001882618 4 1 0.000162528 0.000170168 0.000770991 5 1 0.000443882 -0.000224175 -0.000489649 6 6 0.001359705 0.000225122 0.001884167 7 1 0.000165045 -0.000170051 0.000774834 8 1 0.000447429 0.000223247 -0.000491769 9 1 0.000134391 -0.000186812 -0.000089810 10 1 0.000134395 0.000187323 -0.000091164 11 6 0.033047392 0.018518606 0.023844055 12 1 -0.003057102 -0.001982681 -0.002302667 13 6 0.033036500 -0.018557722 0.023819470 14 1 -0.003055861 0.001981685 -0.002304412 15 8 0.000390359 -0.001209388 -0.001835471 16 8 0.000397490 0.001208098 -0.001851067 17 6 0.002574110 0.000017668 -0.001510249 18 1 0.000224178 -0.000000120 -0.000188307 19 1 0.000022641 0.000000803 -0.000078954 20 6 0.005330345 -0.010182869 -0.006520666 21 1 0.001749100 0.000624522 0.001983414 22 6 0.005318331 0.010201230 -0.006512816 23 1 0.001747609 -0.000625037 0.001981385 ------------------------------------------------------------------- Cartesian Forces: Max 0.040972387 RMS 0.011080355 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006537426 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.77318 # 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 1.047024 -1.341008 0.094056 2 6 0 1.045725 1.340951 0.095188 3 6 0 0.725408 -0.771721 1.456819 4 1 0 -0.265218 -1.158954 1.774444 5 1 0 1.450227 -1.146807 2.205051 6 6 0 0.724764 0.770124 1.457541 7 1 0 -0.266149 1.156244 1.775624 8 1 0 1.449326 1.145138 2.206041 9 1 0 0.955651 2.425873 0.026547 10 1 0 0.957068 -2.425796 0.023962 11 6 0 -0.554539 0.731838 -0.936965 12 1 0 -0.411037 1.384681 -1.784957 13 6 0 -0.554472 -0.730518 -0.938101 14 1 0 -0.410053 -1.382356 -1.786617 15 8 0 -1.677623 1.163434 -0.180701 16 8 0 -1.677135 -1.163681 -0.182373 17 6 0 -2.337843 -0.000660 0.376226 18 1 0 -3.379712 -0.000619 0.028438 19 1 0 -2.198184 -0.001442 1.465232 20 6 0 2.052083 0.683568 -0.693950 21 1 0 2.670719 1.261354 -1.372474 22 6 0 2.052641 -0.682124 -0.694579 23 1 0 2.671712 -1.258754 -1.373710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.681959 0.000000 3 C 1.511505 2.533777 0.000000 4 H 2.139819 3.284509 1.110034 0.000000 5 H 2.157913 3.286957 1.107206 1.768707 0.000000 6 C 2.533736 1.511577 1.541845 2.191309 2.181672 7 H 3.284564 2.139859 2.191317 2.315198 2.904203 8 H 3.286829 2.157994 2.181683 2.904269 2.291945 9 H 3.768593 1.090816 3.510455 4.170929 4.213612 10 H 1.090766 3.768464 2.200616 2.482551 2.576077 11 C 2.815084 1.999301 3.103088 3.318213 4.173807 12 H 3.617459 2.378868 4.055945 4.377291 5.078672 13 C 2.000708 2.814126 2.715775 2.761363 3.751203 14 H 2.379435 3.616197 3.490275 3.570999 4.410163 15 O 3.710986 2.743038 3.492972 3.348278 4.562069 16 O 2.743883 3.710012 2.934756 2.413019 3.934523 17 C 3.651503 3.650677 3.338521 2.755437 4.359786 18 H 4.625682 4.624799 4.414395 3.753711 5.420305 19 H 3.769076 3.768552 3.023374 2.274159 3.894880 20 C 2.393742 1.437932 2.916117 3.854574 3.480907 21 H 3.399909 2.191112 3.990304 4.937682 4.481911 22 C 1.437824 2.393835 2.529444 3.419929 2.997781 23 H 2.191053 3.399995 3.469466 4.306552 3.783132 6 7 8 9 10 6 C 0.000000 7 H 1.110034 0.000000 8 H 1.107194 1.768682 0.000000 9 H 2.200581 2.482746 2.575692 0.000000 10 H 3.510416 4.170802 4.213710 4.851669 0.000000 11 C 2.715095 2.760694 3.750304 2.465519 3.630288 12 H 3.490203 3.570842 4.409807 2.496690 4.434370 13 C 3.102817 3.317726 4.173598 3.629576 2.466634 14 H 4.055310 4.376615 5.078073 4.433432 2.497194 15 O 2.934279 2.412368 3.933787 2.927600 4.457135 16 O 3.492569 3.347638 4.561789 4.456467 2.928230 17 C 3.338100 2.754752 4.359326 4.105782 4.106314 18 H 4.413967 3.753034 5.419809 4.968223 4.968819 19 H 3.023077 2.273618 3.894582 4.231826 4.232064 20 C 2.529463 3.420003 2.997718 2.181033 3.373810 21 H 3.469442 4.306595 3.782998 2.500964 4.299035 22 C 2.916145 3.854645 3.480873 3.373878 2.181048 23 H 3.990355 4.937768 4.481913 4.299077 2.501095 11 12 13 14 15 11 C 0.000000 12 H 1.079762 0.000000 13 C 1.462357 2.282938 0.000000 14 H 2.283112 2.767038 1.079689 0.000000 15 O 1.421101 2.055925 2.328557 3.265998 0.000000 16 O 2.328652 3.265796 1.420960 2.055945 2.327115 17 C 2.332638 3.209745 2.332502 3.209883 1.449542 18 H 3.074102 3.744394 3.073912 3.744662 2.072647 19 H 3.001636 3.959666 3.001558 3.959653 2.082550 20 C 2.618370 2.783669 2.975462 3.394712 3.795313 21 H 3.297324 3.111683 3.815506 4.080670 4.509766 22 C 2.975807 3.395632 2.618908 2.783475 4.193450 23 H 3.816006 4.081693 3.298037 3.111759 5.119276 16 17 18 19 20 16 O 0.000000 17 C 1.449547 0.000000 18 H 2.072661 1.098384 0.000000 19 H 2.082521 1.097925 1.860212 0.000000 20 C 4.192982 4.569999 5.522169 4.816230 0.000000 21 H 5.118687 5.453102 6.337416 5.775244 1.084869 22 C 3.795455 4.570270 5.522469 4.816391 1.365692 23 H 4.510076 5.453506 6.337875 5.775492 2.149100 21 22 23 21 H 0.000000 22 C 2.149109 0.000000 23 H 2.520109 1.084882 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132068 1.1096782 1.0328251 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9366001236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.245687604883E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.24D-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=4.42D-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=1.83D-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 -0.047967822 0.010480377 -0.020482540 2 6 -0.047979327 -0.010469367 -0.020505526 3 6 0.001303886 -0.000175561 0.001875362 4 1 0.000232319 0.000214971 0.001034360 5 1 0.000627377 -0.000325254 -0.000766536 6 6 0.001309970 0.000174561 0.001875551 7 1 0.000234832 -0.000215096 0.001037798 8 1 0.000630752 0.000325052 -0.000768704 9 1 0.000008240 -0.000289384 -0.000163957 10 1 0.000006172 0.000290018 -0.000166065 11 6 0.039080380 0.020245698 0.028650089 12 1 -0.003252263 -0.002448907 -0.002307924 13 6 0.039078640 -0.020291454 0.028627153 14 1 -0.003254020 0.002448101 -0.002310418 15 8 0.000821191 -0.001488188 -0.002221267 16 8 0.000822450 0.001489176 -0.002232918 17 6 0.003350711 0.000014193 -0.001931159 18 1 0.000288661 0.000000227 -0.000245667 19 1 0.000030518 0.000000532 -0.000100973 20 6 0.005230368 -0.009485238 -0.006916395 21 1 0.002086897 0.000783531 0.002465124 22 6 0.005223518 0.009505781 -0.006908701 23 1 0.002086550 -0.000783771 0.002463315 ------------------------------------------------------------------- Cartesian Forces: Max 0.047979327 RMS 0.012977848 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 = 0.000015280 at pt 45 Maximum DWI gradient std dev = 0.004541558 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.03088 # 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 1.030050 -1.337190 0.086593 2 6 0 1.028750 1.337139 0.087718 3 6 0 0.725814 -0.771766 1.457408 4 1 0 -0.264138 -1.158044 1.779074 5 1 0 1.453131 -1.148302 2.201385 6 6 0 0.725172 0.770169 1.458130 7 1 0 -0.265059 1.155333 1.780268 8 1 0 1.452243 1.146633 2.202366 9 1 0 0.955287 2.424573 0.025701 10 1 0 0.956693 -2.424494 0.023106 11 6 0 -0.540664 0.738715 -0.926671 12 1 0 -0.423904 1.374452 -1.794244 13 6 0 -0.540595 -0.737411 -0.927814 14 1 0 -0.422931 -1.372129 -1.795915 15 8 0 -1.677347 1.163029 -0.181299 16 8 0 -1.676858 -1.163276 -0.182974 17 6 0 -2.336596 -0.000656 0.375516 18 1 0 -3.378430 -0.000618 0.027352 19 1 0 -2.198040 -0.001440 1.464786 20 6 0 2.053751 0.680538 -0.696266 21 1 0 2.679628 1.264805 -1.361870 22 6 0 2.054308 -0.679088 -0.696892 23 1 0 2.680622 -1.262206 -1.363113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.674330 0.000000 3 C 1.513737 2.532845 0.000000 4 H 2.138109 3.279967 1.110264 0.000000 5 H 2.164954 3.290153 1.106468 1.768461 0.000000 6 C 2.532790 1.513818 1.541935 2.190832 2.182403 7 H 3.280018 2.138158 2.190840 2.313378 2.904523 8 H 3.290004 2.165035 2.182411 2.904597 2.294936 9 H 3.762999 1.091676 3.509848 4.170907 4.212706 10 H 1.091623 3.762877 2.200462 2.485507 2.572939 11 C 2.793426 1.962181 3.093437 3.315904 4.161825 12 H 3.606180 2.377683 4.062184 4.382655 5.084546 13 C 1.963589 2.792473 2.700788 2.753290 3.733050 14 H 2.378279 3.604939 3.502022 3.584912 4.421325 15 O 3.694978 2.725003 3.493418 3.350761 4.562820 16 O 2.725851 3.694003 2.935467 2.417734 3.934746 17 C 3.633746 3.632916 3.338182 2.757645 4.360381 18 H 4.607020 4.606134 4.414130 3.755926 5.421032 19 H 3.755557 3.755034 3.023636 2.275189 3.897297 20 C 2.394172 1.447889 2.917347 3.857500 3.478762 21 H 3.404340 2.198166 3.989152 4.939786 4.474837 22 C 1.447775 2.394275 2.532685 3.425639 2.996930 23 H 2.198103 3.404436 3.466575 4.307644 3.771652 6 7 8 9 10 6 C 0.000000 7 H 1.110262 0.000000 8 H 1.106456 1.768437 0.000000 9 H 2.200423 2.485703 2.572541 0.000000 10 H 3.509809 4.170786 4.212801 4.849068 0.000000 11 C 2.700112 2.752644 3.732151 2.446835 3.626298 12 H 3.501924 3.584743 4.420942 2.513389 4.431794 13 C 3.093169 3.315435 4.161617 3.625604 2.447931 14 H 4.061575 4.382017 5.083965 4.430883 2.513896 15 O 2.934989 2.417097 3.934013 2.926620 4.455364 16 O 3.493019 3.350140 4.562544 4.454705 2.927239 17 C 3.337761 2.756974 4.359927 4.103731 4.104258 18 H 4.413705 3.755265 5.420542 4.966151 4.966737 19 H 3.023342 2.274658 3.897007 4.230837 4.231072 20 C 2.532701 3.425716 2.996852 2.183922 3.370795 21 H 3.466549 4.307690 3.771501 2.498753 4.300882 22 C 2.917373 3.857575 3.478713 3.370861 2.183941 23 H 3.989203 4.939876 4.474826 4.300921 2.498889 11 12 13 14 15 11 C 0.000000 12 H 1.081886 0.000000 13 C 1.476126 2.285669 0.000000 14 H 2.285849 2.746582 1.081809 0.000000 15 O 1.423963 2.053634 2.336913 3.256927 0.000000 16 O 2.337005 3.256708 1.423812 2.053663 2.326306 17 C 2.338318 3.202682 2.338183 3.202837 1.448729 18 H 3.083778 3.733397 3.083587 3.733674 2.071544 19 H 3.002298 3.957514 3.002218 3.957521 2.082476 20 C 2.605276 2.797472 2.965608 3.399504 3.797246 21 H 3.291876 3.135424 3.816689 4.094837 4.515234 22 C 2.965947 3.400403 2.605811 2.797297 4.193385 23 H 3.817178 4.095842 3.292588 3.135513 5.125460 16 17 18 19 20 16 O 0.000000 17 C 1.448741 0.000000 18 H 2.071559 1.098470 0.000000 19 H 2.082452 1.098047 1.859983 0.000000 20 C 4.192919 4.570327 5.522335 4.817984 0.000000 21 H 5.124875 5.457326 6.342815 5.777976 1.084490 22 C 3.797388 4.570598 5.522635 4.818145 1.359626 23 H 4.515545 5.457730 6.343272 5.778225 2.147535 21 22 23 21 H 0.000000 22 C 2.147542 0.000000 23 H 2.527011 1.084502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171197 1.1130385 1.0353527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1281523103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.332363911547E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052001748 0.012070284 -0.023646861 2 6 -0.052000302 -0.012053252 -0.023664362 3 6 0.001058742 -0.000096446 0.001568583 4 1 0.000310309 0.000236885 0.001272580 5 1 0.000814994 -0.000417302 -0.001071836 6 6 0.001065212 0.000096421 0.001567685 7 1 0.000312799 -0.000237137 0.001275612 8 1 0.000818143 0.000417746 -0.001073909 9 1 -0.000194351 -0.000403777 -0.000260122 10 1 -0.000197664 0.000404562 -0.000262648 11 6 0.042715513 0.020275946 0.031866034 12 1 -0.003105571 -0.002770350 -0.002031063 13 6 0.042726874 -0.020329528 0.031849965 14 1 -0.003109630 0.002769848 -0.002033853 15 8 0.001408917 -0.001687092 -0.002490686 16 8 0.001405556 0.001689472 -0.002499095 17 6 0.004040412 0.000011670 -0.002271488 18 1 0.000346171 0.000000453 -0.000293209 19 1 0.000041946 0.000000395 -0.000119954 20 6 0.004492714 -0.007957944 -0.006682208 21 1 0.002279895 0.000895453 0.002838867 22 6 0.004490633 0.007979270 -0.006675379 23 1 0.002280438 -0.000895581 0.002837348 ------------------------------------------------------------------- Cartesian Forces: Max 0.052001748 RMS 0.014095694 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 = 0.000010988 at pt 45 Maximum DWI gradient std dev = 0.003258723 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28859 # 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 1.013097 -1.333150 0.078683 2 6 0 1.011800 1.333105 0.079804 3 6 0 0.726101 -0.771783 1.457831 4 1 0 -0.262817 -1.157145 1.784292 5 1 0 1.456578 -1.150033 2.196756 6 6 0 0.725461 0.770185 1.458553 7 1 0 -0.263728 1.154433 1.785496 8 1 0 1.455702 1.148367 2.197730 9 1 0 0.954095 2.422909 0.024515 10 1 0 0.955487 -2.422825 0.021909 11 6 0 -0.526705 0.745041 -0.916134 12 1 0 -0.435058 1.363786 -1.801596 13 6 0 -0.526630 -0.743756 -0.917281 14 1 0 -0.434104 -1.361465 -1.803278 15 8 0 -1.676931 1.162608 -0.181916 16 8 0 -1.676444 -1.162854 -0.183593 17 6 0 -2.335212 -0.000652 0.374749 18 1 0 -3.377014 -0.000616 0.026163 19 1 0 -2.197853 -0.001439 1.464300 20 6 0 2.055028 0.678221 -0.698313 21 1 0 2.688552 1.268409 -1.350604 22 6 0 2.055585 -0.676764 -0.698937 23 1 0 2.689549 -1.265811 -1.351853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666256 0.000000 3 C 1.516427 2.532022 0.000000 4 H 2.137297 3.275863 1.110423 0.000000 5 H 2.171737 3.293219 1.105749 1.768191 0.000000 6 C 2.531955 1.516515 1.541968 2.190298 2.183281 7 H 3.275907 2.137354 2.190304 2.311579 2.905022 8 H 3.293052 2.171817 2.183287 2.905103 2.298401 9 H 3.756913 1.092730 3.508908 4.170669 4.211536 10 H 1.092673 3.756799 2.200098 2.488414 2.569251 11 C 2.771197 1.924762 3.083178 3.313647 4.149073 12 H 3.592502 2.373606 4.066056 4.386725 5.087672 13 C 1.926159 2.770253 2.685382 2.745721 3.714217 14 H 2.374231 3.591287 3.511216 3.597464 4.429409 15 O 3.678719 2.706814 3.493594 3.353647 4.563472 16 O 2.707660 3.677751 2.935887 2.423003 3.934724 17 C 3.615852 3.615023 3.337566 2.760274 4.361016 18 H 4.588189 4.587306 4.413607 3.758564 5.421831 19 H 3.742138 3.741619 3.023736 2.276493 3.900081 20 C 2.394777 1.456937 2.918478 3.860609 3.475929 21 H 3.408537 2.204938 3.987594 4.941808 4.466586 22 C 1.456818 2.394890 2.535391 3.431062 2.994634 23 H 2.204871 3.408643 3.463166 4.308559 3.758490 6 7 8 9 10 6 C 0.000000 7 H 1.110421 0.000000 8 H 1.105738 1.768167 0.000000 9 H 2.200053 2.488611 2.568839 0.000000 10 H 3.508871 4.170552 4.211630 4.845735 0.000000 11 C 2.684715 2.745099 3.713322 2.427515 3.621077 12 H 3.511088 3.597279 4.428994 2.527087 4.426875 13 C 3.082911 3.313193 4.148863 3.620400 2.428585 14 H 4.065473 4.386123 5.087110 4.425993 2.527600 15 O 2.935409 2.422379 3.933994 2.924598 4.452696 16 O 3.493198 3.353043 4.563199 4.452050 2.925204 17 C 3.337146 2.759615 4.360566 4.100715 4.101234 18 H 4.413182 3.757917 5.421348 4.963062 4.963636 19 H 3.023443 2.275972 3.899800 4.229093 4.229321 20 C 2.535404 3.431140 2.994544 2.185971 3.368115 21 H 3.463137 4.308605 3.758325 2.496430 4.302618 22 C 2.918502 3.860687 3.475866 3.368179 2.185994 23 H 3.987644 4.941901 4.466561 4.302655 2.496573 11 12 13 14 15 11 C 0.000000 12 H 1.084107 0.000000 13 C 1.488798 2.287386 0.000000 14 H 2.287568 2.725252 1.084028 0.000000 15 O 1.427046 2.050874 2.344820 3.247212 0.000000 16 O 2.344906 3.246981 1.426890 2.050912 2.325463 17 C 2.343745 3.195115 2.343611 3.195282 1.447890 18 H 3.093249 3.722553 3.093062 3.722833 2.070427 19 H 3.002739 3.954411 3.002657 3.954435 2.082401 20 C 2.591767 2.808517 2.955491 3.402506 3.798529 21 H 3.286420 3.157441 3.817588 4.107570 4.520450 22 C 2.955829 3.403382 2.592296 2.808369 4.193123 23 H 3.818071 4.108555 3.287127 3.157553 5.131484 16 17 18 19 20 16 O 0.000000 17 C 1.447907 0.000000 18 H 2.070443 1.098573 0.000000 19 H 2.082379 1.098175 1.859747 0.000000 20 C 4.192658 4.570180 5.522026 4.819319 0.000000 21 H 5.130902 5.461279 6.347992 5.780412 1.084048 22 C 3.798672 4.570452 5.522326 4.819481 1.354985 23 H 4.520766 5.461685 6.348451 5.780662 2.146856 21 22 23 21 H 0.000000 22 C 2.146862 0.000000 23 H 2.534221 1.084060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215097 1.1166476 1.0380114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3512613132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.424201656541E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-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=9.54D-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 -0.053961936 0.013188160 -0.025867719 2 6 -0.053942765 -0.013163562 -0.025875730 3 6 0.000719311 -0.000012683 0.001058555 4 1 0.000392617 0.000235950 0.001475293 5 1 0.000995303 -0.000491568 -0.001379028 6 6 0.000726225 0.000013792 0.001057180 7 1 0.000395046 -0.000236235 0.001477859 8 1 0.000998153 0.000492557 -0.001380817 9 1 -0.000434102 -0.000511144 -0.000365374 10 1 -0.000438213 0.000512153 -0.000368138 11 6 0.044550206 0.019340756 0.033865504 12 1 -0.002745342 -0.002957601 -0.001619746 13 6 0.044577185 -0.019402856 0.033859742 14 1 -0.002750890 0.002957327 -0.001622260 15 8 0.002102110 -0.001820090 -0.002669232 16 8 0.002095298 0.001823204 -0.002674848 17 6 0.004642879 0.000009681 -0.002533429 18 1 0.000397312 0.000000585 -0.000332317 19 1 0.000056857 0.000000338 -0.000135874 20 6 0.003446341 -0.006310415 -0.006115357 21 1 0.002364645 0.000967777 0.003128192 22 6 0.003447901 0.006331771 -0.006109481 23 1 0.002365859 -0.000967898 0.003127025 ------------------------------------------------------------------- Cartesian Forces: Max 0.053961936 RMS 0.014668183 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 = 0.000007964 at pt 45 Maximum DWI gradient std dev = 0.002426007 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.54629 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996183 -1.328927 0.070403 2 6 0 0.994895 1.328891 0.071523 3 6 0 0.726269 -0.771773 1.458064 4 1 0 -0.261223 -1.156309 1.790069 5 1 0 1.460590 -1.151961 2.191126 6 6 0 0.725632 0.770177 1.458786 7 1 0 -0.262125 1.153595 1.791282 8 1 0 1.459724 1.150299 2.192094 9 1 0 0.952024 2.420908 0.022964 10 1 0 0.953399 -2.420820 0.020349 11 6 0 -0.512730 0.750838 -0.905385 12 1 0 -0.444379 1.352856 -1.807100 13 6 0 -0.512644 -0.749574 -0.906531 14 1 0 -0.443446 -1.350535 -1.808791 15 8 0 -1.676356 1.162174 -0.182551 16 8 0 -1.675871 -1.162419 -0.184229 17 6 0 -2.333687 -0.000650 0.373930 18 1 0 -3.375453 -0.000613 0.024870 19 1 0 -2.197610 -0.001438 1.463773 20 6 0 2.055925 0.676459 -0.700105 21 1 0 2.697423 1.272136 -1.338661 22 6 0 2.056482 -0.674995 -0.700728 23 1 0 2.698425 -1.269538 -1.339913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.657819 0.000000 3 C 1.519499 2.531293 0.000000 4 H 2.137315 3.272224 1.110511 0.000000 5 H 2.178178 3.296091 1.105057 1.767910 0.000000 6 C 2.531213 1.519592 1.541950 2.189744 2.184285 7 H 3.272259 2.137381 2.189749 2.309905 2.905721 8 H 3.295907 2.178252 2.184289 2.905808 2.302260 9 H 3.750396 1.093937 3.507662 4.170265 4.210102 10 H 1.093877 3.750290 2.199539 2.491226 2.565058 11 C 2.748527 1.887174 3.072353 3.311485 4.135579 12 H 3.576618 2.366708 4.067648 4.389656 5.088106 13 C 1.888547 2.747595 2.669590 2.738667 3.694733 14 H 2.367355 3.575435 3.517889 3.608701 4.434425 15 O 3.662244 2.688481 3.493476 3.356962 4.563989 16 O 2.689319 3.661287 2.935985 2.428810 3.934439 17 C 3.597844 3.597024 3.336661 2.763350 4.361680 18 H 4.569212 4.568337 4.412806 3.761647 5.422692 19 H 3.728810 3.728300 3.023660 2.278112 3.903227 20 C 2.395477 1.465217 2.919427 3.863829 3.472285 21 H 3.412507 2.211434 3.985559 4.943670 4.457062 22 C 1.465095 2.395600 2.537561 3.436202 2.990887 23 H 2.211368 3.412624 3.459168 4.309191 3.743568 6 7 8 9 10 6 C 0.000000 7 H 1.110508 0.000000 8 H 1.105046 1.767888 0.000000 9 H 2.199489 2.491423 2.564631 0.000000 10 H 3.507626 4.170150 4.210195 4.841730 0.000000 11 C 2.668935 2.738070 3.693849 2.407586 3.614683 12 H 3.517733 3.608500 4.433981 2.537678 4.419727 13 C 3.072083 3.311043 4.135364 3.614024 2.408621 14 H 4.067090 4.389085 5.087564 4.418875 2.538195 15 O 2.935506 2.428197 3.933711 2.921478 4.449115 16 O 3.493084 3.356373 4.563719 4.448482 2.922069 17 C 3.336243 2.762704 4.361234 4.096708 4.097216 18 H 4.412384 3.761013 5.422213 4.958915 4.959474 19 H 3.023369 2.277601 3.902953 4.226569 4.226789 20 C 2.537572 3.436280 2.990785 2.187356 3.365673 21 H 3.459137 4.309236 3.743391 2.494017 4.304236 22 C 2.919449 3.863909 3.472210 3.365736 2.187384 23 H 3.985607 4.943765 4.457025 4.304271 2.494169 11 12 13 14 15 11 C 0.000000 12 H 1.086364 0.000000 13 C 1.500412 2.288208 0.000000 14 H 2.288387 2.703392 1.086285 0.000000 15 O 1.430284 2.047752 2.352265 3.237040 0.000000 16 O 2.352342 3.236802 1.430125 2.047794 2.324593 17 C 2.348886 3.187217 2.348758 3.187393 1.447036 18 H 3.102457 3.712034 3.102278 3.712314 2.069306 19 H 3.002940 3.950511 3.002858 3.950548 2.082326 20 C 2.577917 2.816819 2.945119 3.403637 3.799171 21 H 3.280938 3.177557 3.818190 4.118796 4.525331 22 C 2.945460 3.404489 2.578435 2.816700 4.192586 23 H 3.818671 4.119761 3.281638 3.177697 5.137258 16 17 18 19 20 16 O 0.000000 17 C 1.447056 0.000000 18 H 2.069322 1.098691 0.000000 19 H 2.082306 1.098305 1.859504 0.000000 20 C 4.192123 4.569542 5.521221 4.820215 0.000000 21 H 5.136678 5.464889 6.352868 5.782471 1.083561 22 C 3.799317 4.569816 5.521522 4.820378 1.351455 23 H 4.525654 5.465298 6.353330 5.782724 2.146874 21 22 23 21 H 0.000000 22 C 2.146877 0.000000 23 H 2.541674 1.083573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263815 1.1205083 1.0408060 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6064333408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.518256960876E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.85D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054396031 0.013845399 -0.027198166 2 6 -0.054355456 -0.013812152 -0.027193484 3 6 0.000352977 0.000063679 0.000424276 4 1 0.000475996 0.000215187 0.001637094 5 1 0.001159893 -0.000543872 -0.001669857 6 6 0.000360581 -0.000061304 0.000423221 7 1 0.000478316 -0.000215426 0.001639117 8 1 0.001162372 0.000545281 -0.001671141 9 1 -0.000680992 -0.000599143 -0.000469933 10 1 -0.000685659 0.000600480 -0.000472850 11 6 0.044968170 0.017883140 0.034876781 12 1 -0.002269426 -0.003031069 -0.001170780 13 6 0.045012354 -0.017954076 0.034883719 14 1 -0.002275633 0.003030812 -0.001172487 15 8 0.002855495 -0.001897268 -0.002775217 16 8 0.002846341 0.001900516 -0.002778351 17 6 0.005160437 0.000008020 -0.002722847 18 1 0.000442831 0.000000635 -0.000364419 19 1 0.000074692 0.000000337 -0.000148888 20 6 0.002285139 -0.004849094 -0.005389419 21 1 0.002368540 0.001007449 0.003349388 22 6 0.002288849 0.004870113 -0.005384382 23 1 0.002370214 -0.001007644 0.003348625 ------------------------------------------------------------------- Cartesian Forces: Max 0.054396031 RMS 0.014828717 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 = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001905594 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80401 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979318 -1.324565 0.061832 2 6 0 0.978047 1.324540 0.062956 3 6 0 0.726325 -0.771742 1.458088 4 1 0 -0.259325 -1.155580 1.796374 5 1 0 1.465182 -1.154043 2.184468 6 6 0 0.725690 0.770146 1.458809 7 1 0 -0.260219 1.152866 1.797593 8 1 0 1.464324 1.152387 2.185433 9 1 0 0.949057 2.418619 0.021038 10 1 0 0.950414 -2.418525 0.018411 11 6 0 -0.498801 0.756137 -0.894451 12 1 0 -0.451840 1.341790 -1.810918 13 6 0 -0.498699 -0.754896 -0.895594 14 1 0 -0.450930 -1.339471 -1.812615 15 8 0 -1.675601 1.161726 -0.183205 16 8 0 -1.675118 -1.161971 -0.184883 17 6 0 -2.332011 -0.000647 0.373062 18 1 0 -3.373733 -0.000611 0.023469 19 1 0 -2.197296 -0.001436 1.463202 20 6 0 2.056454 0.675118 -0.701658 21 1 0 2.706197 1.275963 -1.326000 22 6 0 2.057013 -0.673648 -0.702279 23 1 0 2.707206 -1.273366 -1.327255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.649106 0.000000 3 C 1.522875 2.530644 0.000000 4 H 2.138090 3.269071 1.110528 0.000000 5 H 2.184199 3.298710 1.104396 1.767638 0.000000 6 C 2.530551 1.522972 1.541889 2.189207 2.185391 7 H 3.269095 2.138163 2.189212 2.308446 2.906632 8 H 3.298514 2.184264 2.185394 2.906723 2.306430 9 H 3.743528 1.095265 3.506156 4.169760 4.208411 10 H 1.095203 3.743432 2.198813 2.493923 2.560411 11 C 2.725553 1.849538 3.061012 3.309464 4.121379 12 H 3.558772 2.357176 4.067124 4.391637 5.085987 13 C 1.850871 2.724638 2.653448 2.732131 3.674633 14 H 2.357834 3.557625 3.522179 3.618747 4.436501 15 O 3.645584 2.670009 3.493049 3.360726 4.564338 16 O 2.670831 3.644646 2.935738 2.435137 3.933875 17 C 3.579738 3.578934 3.335459 2.766896 4.362361 18 H 4.550097 4.549239 4.411717 3.765194 5.423599 19 H 3.715560 3.715065 3.023401 2.280084 3.906721 20 C 2.396220 1.472870 2.920129 3.867098 3.467730 21 H 3.416274 2.217671 3.982981 4.945295 4.446170 22 C 1.472747 2.396353 2.539201 3.441068 2.985692 23 H 2.217606 3.416401 3.454512 4.309436 3.726802 6 7 8 9 10 6 C 0.000000 7 H 1.110525 0.000000 8 H 1.104386 1.767617 0.000000 9 H 2.198759 2.494119 2.559970 0.000000 10 H 3.506119 4.169646 4.208503 4.837144 0.000000 11 C 2.652812 2.731560 3.673767 2.387103 3.607218 12 H 3.521999 3.618531 4.436032 2.545219 4.410525 13 C 3.060735 3.309031 4.121154 3.606579 2.388094 14 H 4.066588 4.391095 5.085463 4.409703 2.545737 15 O 2.935259 2.434532 3.933149 2.917246 4.444638 16 O 3.492661 3.360152 4.564071 4.444021 2.917820 17 C 3.335042 2.766262 4.361919 4.091721 4.092215 18 H 4.411297 3.764571 5.423126 4.953706 4.954249 19 H 3.023112 2.279583 3.906454 4.223274 4.223484 20 C 2.539209 3.441144 2.985581 2.188244 3.363398 21 H 3.454479 4.309480 3.726618 2.491528 4.305746 22 C 2.920148 3.867180 3.467645 3.363460 2.188276 23 H 3.983026 4.945390 4.446122 4.305778 2.491691 11 12 13 14 15 11 C 0.000000 12 H 1.088626 0.000000 13 C 1.511034 2.288255 0.000000 14 H 2.288425 2.681261 1.088548 0.000000 15 O 1.433608 2.044374 2.359245 3.226574 0.000000 16 O 2.359311 3.226332 1.433451 2.044420 2.323698 17 C 2.353715 3.179143 2.353595 3.179323 1.446174 18 H 3.111347 3.701956 3.111180 3.702233 2.068187 19 H 3.002888 3.945978 3.002807 3.946024 2.082251 20 C 2.563798 2.822490 2.934512 3.402906 3.799186 21 H 3.275434 3.195728 3.818507 4.128527 4.529811 22 C 2.934860 3.403735 2.564300 2.822400 4.191711 23 H 3.818990 4.129472 3.276121 3.195899 5.142715 16 17 18 19 20 16 O 0.000000 17 C 1.446196 0.000000 18 H 2.068202 1.098818 0.000000 19 H 2.082233 1.098433 1.859257 0.000000 20 C 4.191251 4.568403 5.519905 4.820657 0.000000 21 H 5.142139 5.468097 6.357378 5.784085 1.083044 22 C 3.799337 4.568678 5.520208 4.820822 1.348766 23 H 4.530142 5.468510 6.357844 5.784340 2.147426 21 22 23 21 H 0.000000 22 C 2.147428 0.000000 23 H 2.549329 1.083054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317212 1.1246203 1.0437376 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8933799390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.612232525708E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.09D-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 -0.053589444 0.014048696 -0.027678483 2 6 -0.053524754 -0.014006049 -0.027658670 3 6 0.000002647 0.000127218 -0.000271492 4 1 0.000557619 0.000178707 0.001755813 5 1 0.001302955 -0.000572750 -0.001931291 6 6 0.000011295 -0.000123464 -0.000271341 7 1 0.000559781 -0.000178839 0.001757224 8 1 0.001304989 0.000574440 -0.001931831 9 1 -0.000913574 -0.000660072 -0.000566364 10 1 -0.000918686 0.000661856 -0.000569417 11 6 0.044187937 0.016138959 0.035014403 12 1 -0.001748644 -0.003012603 -0.000742962 13 6 0.044250196 -0.016218691 0.035035733 14 1 -0.001754759 0.003012082 -0.000743450 15 8 0.003628698 -0.001924205 -0.002819830 16 8 0.003618244 0.001926998 -0.002820683 17 6 0.005595117 0.000006552 -0.002846467 18 1 0.000483044 0.000000613 -0.000390468 19 1 0.000094807 0.000000375 -0.000159178 20 6 0.001112825 -0.003656708 -0.004593919 21 1 0.002310363 0.001019961 0.003511292 22 6 0.001117064 0.003677231 -0.004589598 23 1 0.002312279 -0.001020307 0.003510981 ------------------------------------------------------------------- Cartesian Forces: Max 0.053589444 RMS 0.014642883 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= -0.0010595043 Current lowest Hessian eigenvalue = 0.0006211206 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579767 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.06173 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962508 -1.320110 0.053043 2 6 0 0.961261 1.320101 0.054176 3 6 0 0.726276 -0.771693 1.457888 4 1 0 -0.257086 -1.154997 1.803193 5 1 0 1.470378 -1.156238 2.176744 6 6 0 0.725644 0.770098 1.458609 7 1 0 -0.257972 1.152282 1.804416 8 1 0 1.469527 1.154589 2.177709 9 1 0 0.945194 2.416097 0.018727 10 1 0 0.946530 -2.415995 0.016088 11 6 0 -0.484979 0.760973 -0.883362 12 1 0 -0.457491 1.330662 -1.813256 13 6 0 -0.484855 -0.759759 -0.884495 14 1 0 -0.456603 -1.328346 -1.814952 15 8 0 -1.674646 1.161269 -0.183877 16 8 0 -1.674165 -1.161513 -0.185555 17 6 0 -2.330173 -0.000645 0.372144 18 1 0 -3.371833 -0.000609 0.021948 19 1 0 -2.196895 -0.001435 1.462586 20 6 0 2.056625 0.674090 -0.702986 21 1 0 2.714855 1.279882 -1.312548 22 6 0 2.057186 -0.672613 -0.703607 23 1 0 2.715872 -1.277286 -1.313803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640211 0.000000 3 C 1.526484 2.530064 0.000000 4 H 2.139555 3.266426 1.110477 0.000000 5 H 2.189724 3.301023 1.103775 1.767392 0.000000 6 C 2.529958 1.526581 1.541791 2.188718 2.186577 7 H 3.266436 2.139634 2.188723 2.307280 2.907764 8 H 3.300819 2.189776 2.186578 2.907858 2.310828 9 H 3.736404 1.096687 3.504441 4.169233 4.206475 10 H 1.096624 3.736319 2.197960 2.496507 2.555355 11 C 2.702403 1.811963 3.049205 3.307636 4.106504 12 H 3.539217 2.345266 4.064674 4.392876 5.081481 13 C 1.813237 2.701512 2.636993 2.726125 3.653945 14 H 2.345922 3.538113 3.524279 3.627786 4.435822 15 O 3.628767 2.651396 3.492299 3.364968 4.564487 16 O 2.652193 3.627857 2.935129 2.441982 3.933019 17 C 3.561538 3.560759 3.333951 2.770941 4.363045 18 H 4.530845 4.530013 4.410328 3.769230 5.424540 19 H 3.702369 3.701894 3.022953 2.282450 3.910561 20 C 2.396979 1.480017 2.920530 3.870369 3.462172 21 H 3.419871 2.223656 3.979789 4.946606 4.433799 22 C 1.479895 2.397122 2.540314 3.445663 2.979037 23 H 2.223598 3.420007 3.449114 4.309187 3.708076 6 7 8 9 10 6 C 0.000000 7 H 1.110473 0.000000 8 H 1.103766 1.767373 0.000000 9 H 2.197902 2.496702 2.554903 0.000000 10 H 3.504404 4.169118 4.206566 4.832092 0.000000 11 C 2.636384 2.725584 3.653106 2.366135 3.598799 12 H 3.524080 3.627558 4.435335 2.549874 4.399456 13 C 3.048919 3.307207 4.106267 3.598181 2.367072 14 H 4.064158 4.392357 5.080973 4.398666 2.550387 15 O 2.934649 2.441383 3.932296 2.911907 4.439298 16 O 3.491917 3.364407 4.564224 4.438700 2.912461 17 C 3.333537 2.770318 4.362608 4.085777 4.086254 18 H 4.409910 3.768618 5.424072 4.947444 4.947968 19 H 3.022667 2.281958 3.910299 4.219231 4.219428 20 C 2.540320 3.445736 2.978921 2.188775 3.361250 21 H 3.449080 4.309229 3.707889 2.488972 4.307175 22 C 2.920547 3.870449 3.462079 3.361312 2.188812 23 H 3.979832 4.946701 4.433740 4.307205 2.489144 11 12 13 14 15 11 C 0.000000 12 H 1.090873 0.000000 13 C 1.520733 2.287620 0.000000 14 H 2.287776 2.659008 1.090798 0.000000 15 O 1.436949 2.040841 2.365759 3.215931 0.000000 16 O 2.365809 3.215686 1.436796 2.040888 2.322782 17 C 2.358198 3.171007 2.358091 3.171189 1.445310 18 H 3.119859 3.692376 3.119710 3.692648 2.067068 19 H 3.002564 3.940957 3.002486 3.941010 2.082177 20 C 2.549478 2.825698 2.923694 3.400373 3.798579 21 H 3.269925 3.212020 3.818574 4.136836 4.533838 22 C 2.924053 3.401181 2.549958 2.825634 4.190442 23 H 3.819062 4.137763 3.270595 3.212220 5.147808 16 17 18 19 20 16 O 0.000000 17 C 1.445333 0.000000 18 H 2.067083 1.098951 0.000000 19 H 2.082161 1.098556 1.859010 0.000000 20 C 4.189985 4.566746 5.518053 4.820630 0.000000 21 H 5.147235 5.470854 6.361471 5.785191 1.082505 22 C 3.798734 4.567022 5.518357 4.820795 1.346703 23 H 4.534178 5.471270 6.361941 5.785448 2.148388 21 22 23 21 H 0.000000 22 C 2.148389 0.000000 23 H 2.557169 1.082514 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9375071 1.1289851 1.0468071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2116029277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.704119650141E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=9.86D-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=2.95D-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=7.08D-09 Max=7.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051663298 0.013794581 -0.027328144 2 6 -0.051572945 -0.013742166 -0.027291647 3 6 -0.000302760 0.000175382 -0.000977819 4 1 0.000635006 0.000130699 0.001830582 5 1 0.001419986 -0.000577780 -0.002153171 6 6 -0.000292653 -0.000170152 -0.000975552 7 1 0.000636960 -0.000130677 0.001831327 8 1 0.001421515 0.000579598 -0.002152716 9 1 -0.001116596 -0.000688827 -0.000648565 10 1 -0.001122112 0.000691165 -0.000651771 11 6 0.042315450 0.014221348 0.034314517 12 1 -0.001233422 -0.002921417 -0.000370583 13 6 0.042395749 -0.014309367 0.034351201 14 1 -0.001238823 0.002920324 -0.000369578 15 8 0.004383500 -0.001902816 -0.002808487 16 8 0.004372707 0.001904556 -0.002807173 17 6 0.005946224 0.000005170 -0.002909813 18 1 0.000517736 0.000000525 -0.000410839 19 1 0.000116606 0.000000443 -0.000166869 20 6 -0.000014526 -0.002719798 -0.003771215 21 1 0.002202598 0.001008947 0.003616859 22 6 -0.000011424 0.002739783 -0.003767581 23 1 0.002204522 -0.001009521 0.003617037 ------------------------------------------------------------------- Cartesian Forces: Max 0.051663298 RMS 0.014135684 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 = 0.000005090 at pt 29 Maximum DWI gradient std dev = 0.001387614 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.31945 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945753 -1.315613 0.044105 2 6 0 0.944540 1.315623 0.045253 3 6 0 0.726134 -0.771627 1.457446 4 1 0 -0.254456 -1.154596 1.810534 5 1 0 1.476224 -1.158509 2.167890 6 6 0 0.725506 0.770035 1.458169 7 1 0 -0.255335 1.151882 1.811759 8 1 0 1.475378 1.156867 2.168859 9 1 0 0.940428 2.413406 0.016023 10 1 0 0.941741 -2.413294 0.013371 11 6 0 -0.471324 0.765371 -0.872142 12 1 0 -0.461426 1.319487 -1.814331 13 6 0 -0.471170 -0.764187 -0.873260 14 1 0 -0.460557 -1.317177 -1.816021 15 8 0 -1.673464 1.160802 -0.184570 16 8 0 -1.672986 -1.161046 -0.186247 17 6 0 -2.328148 -0.000644 0.371174 18 1 0 -3.369721 -0.000607 0.020288 19 1 0 -2.196386 -0.001433 1.461916 20 6 0 2.056440 0.673294 -0.704098 21 1 0 2.723404 1.283898 -1.298183 22 6 0 2.057001 -0.671810 -0.704717 23 1 0 2.724428 -1.281306 -1.299436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.631236 0.000000 3 C 1.530256 2.529546 0.000000 4 H 2.141658 3.264321 1.110357 0.000000 5 H 2.194662 3.302969 1.103197 1.767193 0.000000 6 C 2.529429 1.530351 1.541662 2.188308 2.187822 7 H 3.264313 2.141741 2.188311 2.306479 2.909130 8 H 3.302762 2.194697 2.187822 2.909224 2.315376 9 H 3.729129 1.098181 3.502579 4.168772 4.204306 10 H 1.098119 3.729054 2.197023 2.499000 2.549924 11 C 2.679200 1.774560 3.036980 3.306063 4.090972 12 H 3.518194 2.331268 4.060490 4.393583 5.074745 13 C 1.775753 2.678341 2.620263 2.720686 3.632689 14 H 2.331905 3.517140 3.524407 3.636043 4.432589 15 O 3.611817 2.632628 3.491213 3.369732 4.564407 16 O 2.633391 3.610945 2.934135 2.449368 3.931856 17 C 3.543239 3.542495 3.332122 2.775529 4.363724 18 H 4.511444 4.510647 4.408619 3.773798 5.425506 19 H 3.689213 3.688765 3.022307 2.285260 3.914753 20 C 2.397746 1.486753 2.920579 3.873602 3.455498 21 H 3.423338 2.229391 3.975898 4.947527 4.419782 22 C 1.486637 2.397898 2.540889 3.449986 2.970867 23 H 2.229342 3.423482 3.442870 4.308331 3.687200 6 7 8 9 10 6 C 0.000000 7 H 1.110352 0.000000 8 H 1.103190 1.767177 0.000000 9 H 2.196963 2.499192 2.549464 0.000000 10 H 3.502539 4.168654 4.204396 4.826702 0.000000 11 C 2.619689 2.720177 3.631887 2.344760 3.589540 12 H 3.524196 3.635807 4.432094 2.551872 4.386688 13 C 3.036681 3.305636 4.090719 3.588946 2.345631 14 H 4.059990 4.393081 5.074249 4.385932 2.552369 15 O 2.933657 2.448775 3.931138 2.905458 4.433130 16 O 3.490836 3.369184 4.564147 4.432556 2.905989 17 C 3.331712 2.774915 4.363292 4.078892 4.079348 18 H 4.408205 3.773195 5.425043 4.940128 4.940629 19 H 3.022024 2.284777 3.914496 4.214458 4.214641 20 C 2.540894 3.450056 2.970750 2.189075 3.359217 21 H 3.442838 4.308370 3.687016 2.486349 4.308565 22 C 2.920594 3.873681 3.455399 3.359280 2.189114 23 H 3.975937 4.947618 4.419715 4.308595 2.486530 11 12 13 14 15 11 C 0.000000 12 H 1.093098 0.000000 13 C 1.529559 2.286353 0.000000 14 H 2.286489 2.636666 1.093028 0.000000 15 O 1.440229 2.037238 2.371790 3.205177 0.000000 16 O 2.371819 3.204930 1.440085 2.037283 2.321849 17 C 2.362288 3.162883 2.362198 3.163064 1.444444 18 H 3.127916 3.683294 3.127792 3.683561 2.065945 19 H 3.001941 3.935570 3.001868 3.935626 2.082103 20 C 2.535016 2.826629 2.912693 3.396119 3.797335 21 H 3.264456 3.226581 3.818445 4.143834 4.537371 22 C 2.913065 3.396908 2.535466 2.826587 4.188721 23 H 3.818940 4.144745 3.265101 3.226807 5.152502 16 17 18 19 20 16 O 0.000000 17 C 1.444468 0.000000 18 H 2.065959 1.099088 0.000000 19 H 2.082088 1.098672 1.858765 0.000000 20 C 4.188268 4.564538 5.515623 4.820104 0.000000 21 H 5.151932 5.473114 6.365100 5.785720 1.081950 22 C 3.797494 4.564815 5.515928 4.820270 1.345104 23 H 4.537720 5.473532 6.365573 5.785979 2.149673 21 22 23 21 H 0.000000 22 C 2.149673 0.000000 23 H 2.565205 1.081959 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437166 1.1336106 1.0500182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5608429898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.791984045489E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048637870 0.013067948 -0.026145623 2 6 -0.048521994 -0.013005991 -0.026092095 3 6 -0.000540901 0.000206468 -0.001651593 4 1 0.000705766 0.000075043 0.001860666 5 1 0.001506944 -0.000558697 -0.002325713 6 6 -0.000528885 -0.000199667 -0.001646343 7 1 0.000707461 -0.000074834 0.001860712 8 1 0.001507924 0.000560483 -0.002324011 9 1 -0.001278577 -0.000681807 -0.000711113 10 1 -0.001284485 0.000684769 -0.000714499 11 6 0.039381458 0.012175101 0.032759087 12 1 -0.000759431 -0.002772209 -0.000072947 13 6 0.039478406 -0.012270208 0.032811071 14 1 -0.000763672 0.002770254 -0.000070328 15 8 0.005080749 -0.001831759 -0.002741813 16 8 0.005070466 0.001831830 -0.002738363 17 6 0.006207923 0.000003776 -0.002915770 18 1 0.000546078 0.000000375 -0.000425271 19 1 0.000139582 0.000000533 -0.000171918 20 6 -0.001062757 -0.001993368 -0.002938007 21 1 0.002053298 0.000976021 0.003664167 22 6 -0.001062454 0.002012840 -0.002935149 23 1 0.002054971 -0.000976903 0.003664852 ------------------------------------------------------------------- Cartesian Forces: Max 0.048637870 RMS 0.013307744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001308104 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57718 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929052 -1.311133 0.035084 2 6 0 0.927885 1.311167 0.036253 3 6 0 0.725911 -0.771549 1.456741 4 1 0 -0.251358 -1.154415 1.818446 5 1 0 1.482807 -1.160816 2.157788 6 6 0 0.725288 0.769959 1.457467 7 1 0 -0.252231 1.151703 1.819669 8 1 0 1.481964 1.159181 2.158767 9 1 0 0.934728 2.410622 0.012905 10 1 0 0.936016 -2.410496 0.010238 11 6 0 -0.457907 0.769340 -0.860818 12 1 0 -0.463763 1.308222 -1.814367 13 6 0 -0.457716 -0.768192 -0.861915 14 1 0 -0.462909 -1.305923 -1.816044 15 8 0 -1.672021 1.160328 -0.185288 16 8 0 -1.671546 -1.160572 -0.186964 17 6 0 -2.325899 -0.000643 0.370140 18 1 0 -3.367351 -0.000606 0.018460 19 1 0 -2.195740 -0.001430 1.461182 20 6 0 2.055882 0.672671 -0.704990 21 1 0 2.731875 1.288031 -1.282710 22 6 0 2.056442 -0.671181 -0.705608 23 1 0 2.732905 -1.285442 -1.283959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.622300 0.000000 3 C 1.534121 2.529088 0.000000 4 H 2.144367 3.262808 1.110167 0.000000 5 H 2.198889 3.304473 1.102672 1.767066 0.000000 6 C 2.528960 1.534209 1.541509 2.188004 2.189104 7 H 3.262780 2.144452 2.188007 2.306119 2.910742 8 H 3.304269 2.198901 2.189103 2.910833 2.319997 9 H 3.721826 1.099725 3.500640 4.168485 4.201914 10 H 1.099666 3.721762 2.196056 2.501441 2.544140 11 C 2.656062 1.737450 3.024375 3.304838 4.074783 12 H 3.495915 2.315489 4.054741 4.393977 5.065896 13 C 1.738539 2.655245 2.603296 2.715895 3.610870 14 H 2.316086 3.494921 3.522779 3.643792 4.426986 15 O 3.594755 2.613684 3.489768 3.375095 4.564061 16 O 2.614399 3.593933 2.932730 2.457364 3.930369 17 C 3.524820 3.524122 3.329947 2.780738 4.364393 18 H 4.491864 4.491116 4.406563 3.778973 5.426495 19 H 3.676058 3.675645 3.021448 2.288588 3.919329 20 C 2.398527 1.493150 2.920219 3.876768 3.447548 21 H 3.426719 2.234855 3.971190 4.947968 4.403867 22 C 1.493041 2.398687 2.540894 3.454027 2.961053 23 H 2.234820 3.426870 3.435630 4.306728 3.663864 6 7 8 9 10 6 C 0.000000 7 H 1.110162 0.000000 8 H 1.102667 1.767052 0.000000 9 H 2.195996 2.501628 2.543677 0.000000 10 H 3.500596 4.168360 4.202002 4.821119 0.000000 11 C 2.602767 2.715422 3.610120 2.323065 3.579542 12 H 3.522565 3.643551 4.426495 2.551468 4.372348 13 C 3.024059 3.304408 4.074510 3.578976 2.323855 14 H 4.054253 4.393486 5.065411 4.371630 2.551937 15 O 2.932255 2.456773 3.929658 2.897871 4.426157 16 O 3.489400 3.374559 4.563806 4.425611 2.898375 17 C 3.329542 2.780133 4.363966 4.071057 4.071487 18 H 4.406155 3.778379 5.426037 4.931728 4.932201 19 H 3.021168 2.288112 3.919075 4.208959 4.209124 20 C 2.540899 3.454093 2.960942 2.189254 3.357316 21 H 3.435602 4.306765 3.663692 2.483660 4.309980 22 C 2.920231 3.876842 3.447447 3.357382 2.189294 23 H 3.971224 4.948052 4.403793 4.310011 2.483849 11 12 13 14 15 11 C 0.000000 12 H 1.095301 0.000000 13 C 1.537532 2.284447 0.000000 14 H 2.284557 2.614145 1.095237 0.000000 15 O 1.443359 2.033632 2.377298 3.194324 0.000000 16 O 2.377301 3.194076 1.443227 2.033674 2.320900 17 C 2.365909 3.154798 2.365840 3.154978 1.443576 18 H 3.135412 3.674658 3.135319 3.674920 2.064806 19 H 3.000972 3.929905 3.000905 3.929963 2.082025 20 C 2.520469 2.825466 2.901532 3.390219 3.795413 21 H 3.259102 3.239625 3.818194 4.149661 4.540368 22 C 2.901921 3.390991 2.520879 2.825437 4.186478 23 H 3.818699 4.150556 3.259714 3.239871 5.156767 16 17 18 19 20 16 O 0.000000 17 C 1.443599 0.000000 18 H 2.064819 1.099227 0.000000 19 H 2.082012 1.098779 1.858526 0.000000 20 C 4.186030 4.561717 5.512544 4.819025 0.000000 21 H 5.156203 5.474822 6.368217 5.785589 1.081385 22 C 3.795575 4.561992 5.512847 4.819191 1.343852 23 H 4.540724 5.475240 6.368691 5.785847 2.151226 21 22 23 21 H 0.000000 22 C 2.151224 0.000000 23 H 2.573474 1.081392 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503314 1.1385157 1.0533798 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9414512265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.873840738867E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044472721 0.011844421 -0.024113170 2 6 -0.044334010 -0.011774094 -0.024044012 3 6 -0.000690587 0.000218202 -0.002253186 4 1 0.000767377 0.000015348 0.001844381 5 1 0.001559227 -0.000514711 -0.002437576 6 6 -0.000676223 -0.000209733 -0.002244199 7 1 0.000768767 -0.000014927 0.001843730 8 1 0.001559637 0.000516301 -0.002434396 9 1 -0.001389833 -0.000636156 -0.000748721 10 1 -0.001396116 0.000639746 -0.000752306 11 6 0.035369625 0.010010329 0.030291938 12 1 -0.000352033 -0.002574223 0.000139587 13 6 0.035479674 -0.010110280 0.030357611 14 1 -0.000354870 0.002571183 0.000143771 15 8 0.005676282 -0.001706091 -0.002615994 16 8 0.005667208 0.001703855 -0.002610371 17 6 0.006366509 0.000002279 -0.002863216 18 1 0.000566445 0.000000170 -0.000432760 19 1 0.000163317 0.000000636 -0.000174057 20 6 -0.002004578 -0.001428764 -0.002096561 21 1 0.001867226 0.000920406 0.003646516 22 6 -0.002008682 0.001447779 -0.002094712 23 1 0.001868360 -0.000921676 0.003647704 ------------------------------------------------------------------- Cartesian Forces: Max 0.044472721 RMS 0.012145448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351726 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.83491 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912406 -1.306749 0.026048 2 6 0 0.911298 1.306811 0.027248 3 6 0 0.725626 -0.771462 1.455740 4 1 0 -0.247668 -1.154504 1.827037 5 1 0 1.490280 -1.163111 2.146237 6 6 0 0.725009 0.769876 1.456470 7 1 0 -0.248535 1.151794 1.828255 8 1 0 1.489438 1.161482 2.147235 9 1 0 0.928017 2.407835 0.009339 10 1 0 0.929274 -2.407690 0.006655 11 6 0 -0.444826 0.772866 -0.849425 12 1 0 -0.464624 1.296754 -1.813593 13 6 0 -0.444589 -0.771757 -0.850494 14 1 0 -0.463780 -1.294472 -1.815247 15 8 0 -1.670264 1.159849 -0.186037 16 8 0 -1.669792 -1.160094 -0.187711 17 6 0 -2.323366 -0.000642 0.369027 18 1 0 -3.364650 -0.000606 0.016416 19 1 0 -2.194909 -0.001427 1.460366 20 6 0 2.054913 0.672181 -0.705641 21 1 0 2.740333 1.292310 -1.265815 22 6 0 2.055470 -0.670683 -0.706259 23 1 0 2.741367 -1.289728 -1.267058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.613560 0.000000 3 C 1.537999 2.528692 0.000000 4 H 2.147676 3.261980 1.109902 0.000000 5 H 2.202220 3.305428 1.102212 1.767040 0.000000 6 C 2.528556 1.538077 1.541338 2.187843 2.190401 7 H 3.261927 2.147760 2.187845 2.306298 2.912623 8 H 3.305233 2.202206 2.190398 2.912706 2.324593 9 H 3.714654 1.101296 3.498709 4.168515 4.199300 10 H 1.101242 3.714602 2.195123 2.503889 2.538014 11 C 2.633121 1.700801 3.011427 3.304099 4.057910 12 H 3.472566 2.298250 4.047561 4.394305 5.054981 13 C 1.701757 2.632357 2.586140 2.711907 3.588492 14 H 2.298783 3.471643 3.519600 3.651373 4.419158 15 O 3.577606 2.594523 3.487933 3.381194 4.563407 16 O 2.595177 3.576849 2.930869 2.466105 3.928534 17 C 3.506247 3.505610 3.327380 2.786702 4.365055 18 H 4.472059 4.471374 4.404115 3.784891 5.427514 19 H 3.662860 3.662491 3.020347 2.292549 3.924354 20 C 2.399344 1.499245 2.919362 3.879834 3.438068 21 H 3.430063 2.239998 3.965484 4.947806 4.385638 22 C 1.499149 2.399509 2.540253 3.457762 2.949349 23 H 2.239980 3.430219 3.427163 4.304189 3.637559 6 7 8 9 10 6 C 0.000000 7 H 1.109898 0.000000 8 H 1.102208 1.767029 0.000000 9 H 2.195065 2.504071 2.537555 0.000000 10 H 3.498659 4.168380 4.199388 4.815526 0.000000 11 C 2.585667 2.711474 3.587808 2.301152 3.568888 12 H 3.519394 3.651132 4.418688 2.548927 4.356508 13 C 3.011091 3.303662 4.057616 3.568356 2.301843 14 H 4.047083 4.393820 5.054506 4.355834 2.549349 15 O 2.930399 2.465512 3.927833 2.889067 4.418378 16 O 3.487575 3.380668 4.563158 4.417867 2.889536 17 C 3.326983 2.786105 4.364634 4.062220 4.062618 18 H 4.403715 3.784304 5.427062 4.922157 4.922595 19 H 3.020073 2.292081 3.924100 4.202701 4.202845 20 C 2.540259 3.457822 2.949251 2.189426 3.355597 21 H 3.427143 4.304225 3.637412 2.480908 4.311510 22 C 2.919372 3.879900 3.437971 3.355667 2.189465 23 H 3.965511 4.947879 4.385562 4.311543 2.481101 11 12 13 14 15 11 C 0.000000 12 H 1.097484 0.000000 13 C 1.544623 2.281820 0.000000 14 H 2.281898 2.591228 1.097428 0.000000 15 O 1.446215 2.030086 2.382201 3.183335 0.000000 16 O 2.382171 3.183084 1.446100 2.030122 2.319943 17 C 2.368935 3.146743 2.368892 3.146921 1.442698 18 H 3.142183 3.666364 3.142127 3.666623 2.063634 19 H 2.999576 3.924024 2.999517 3.924081 2.081936 20 C 2.505894 2.822360 2.890233 3.382715 3.792723 21 H 3.253989 3.251435 3.817931 4.154475 4.542779 22 C 2.890642 3.383470 2.506255 2.822337 4.183607 23 H 3.818447 4.155355 3.254557 3.251692 5.160574 16 17 18 19 20 16 O 0.000000 17 C 1.442721 0.000000 18 H 2.063644 1.099367 0.000000 19 H 2.081926 1.098873 1.858302 0.000000 20 C 4.183169 4.558172 5.508690 4.817294 0.000000 21 H 5.160019 5.475901 6.370759 5.784673 1.080813 22 C 3.792886 4.558443 5.508989 4.817457 1.342864 23 H 4.543139 5.476317 6.371232 5.784928 2.153020 21 22 23 21 H 0.000000 22 C 2.153017 0.000000 23 H 2.582039 1.080818 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573412 1.1437374 1.0569099 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3547751729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.947588487753E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039098278 0.010097070 -0.021207985 2 6 -0.038943179 -0.010021030 -0.021127081 3 6 -0.000727048 0.000206712 -0.002741521 4 1 0.000816739 -0.000044758 0.001778094 5 1 0.001570372 -0.000444005 -0.002473578 6 6 -0.000709983 -0.000196479 -0.002728274 7 1 0.000817786 0.000045408 0.001776792 8 1 0.001570230 0.000445246 -0.002468749 9 1 -0.001440647 -0.000549709 -0.000755690 10 1 -0.001447230 0.000553828 -0.000759450 11 6 0.030245384 0.007727386 0.026831716 12 1 -0.000029858 -0.002330409 0.000261833 13 6 0.030361712 -0.007828361 0.026907117 14 1 -0.000031277 0.002326161 0.000267328 15 8 0.006114297 -0.001516148 -0.002422090 16 8 0.006106926 0.001510938 -0.002414197 17 6 0.006396043 0.000000611 -0.002745274 18 1 0.000576012 -0.000000082 -0.000431226 19 1 0.000187390 0.000000741 -0.000172643 20 6 -0.002809255 -0.000983291 -0.001239886 21 1 0.001646409 0.000838494 0.003551266 22 6 -0.002819233 0.001001903 -0.001239401 23 1 0.001646690 -0.000840225 0.003552902 ------------------------------------------------------------------- Cartesian Forces: Max 0.039098278 RMS 0.010629746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001564236 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09262 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895821 -1.302580 0.017083 2 6 0 0.894786 1.302679 0.018322 3 6 0 0.725310 -0.771371 1.454384 4 1 0 -0.243172 -1.154936 1.836515 5 1 0 1.498922 -1.165319 2.132896 6 6 0 0.724701 0.769790 1.455121 7 1 0 -0.244034 1.152230 1.837725 8 1 0 1.498077 1.163696 2.133925 9 1 0 0.920130 2.405174 0.005256 10 1 0 0.921351 -2.405006 0.002551 11 6 0 -0.432238 0.775891 -0.838024 12 1 0 -0.464122 1.284892 -1.812256 13 6 0 -0.431948 -0.774828 -0.839057 14 1 0 -0.463282 -1.282637 -1.813878 15 8 0 -1.668108 1.159372 -0.186826 16 8 0 -1.667638 -1.159619 -0.188497 17 6 0 -2.320446 -0.000642 0.367807 18 1 0 -3.361498 -0.000607 0.014081 19 1 0 -2.193811 -0.001423 1.459439 20 6 0 2.053450 0.671795 -0.705993 21 1 0 2.748895 1.296776 -1.246987 22 6 0 2.054001 -0.670289 -0.706611 23 1 0 2.749928 -1.294206 -1.248220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605259 0.000000 3 C 1.541782 2.528375 0.000000 4 H 2.151613 3.262000 1.109551 0.000000 5 H 2.204368 3.305664 1.101839 1.767157 0.000000 6 C 2.528232 1.541847 1.541162 2.187878 2.191676 7 H 3.261917 2.151691 2.187880 2.307166 2.914799 8 H 3.305488 2.204326 2.191672 2.914868 2.329015 9 H 3.707853 1.102864 3.496908 4.169073 4.196459 10 H 1.102817 3.707813 2.194314 2.506435 2.531558 11 C 2.610554 1.664881 2.998178 3.304088 4.040303 12 H 3.448324 2.279904 4.039048 4.394896 5.041954 13 C 1.665674 2.609857 2.568877 2.709023 3.565564 14 H 2.280346 3.447486 3.515065 3.659253 4.409200 15 O 3.560410 2.575083 3.485655 3.388270 4.562387 16 O 2.575659 3.559733 2.928480 2.475843 3.926322 17 C 3.487466 3.486905 3.324350 2.793665 4.365729 18 H 4.451956 4.451351 4.401199 3.791794 5.428593 19 H 3.649551 3.649237 3.018959 2.297340 3.929946 20 C 2.400229 1.505041 2.917861 3.882752 3.426628 21 H 3.433425 2.244718 3.958477 4.946852 4.364396 22 C 1.504960 2.400397 2.538806 3.461124 2.935296 23 H 2.244721 3.433582 3.417090 4.300423 3.607433 6 7 8 9 10 6 C 0.000000 7 H 1.109547 0.000000 8 H 1.101837 1.767149 0.000000 9 H 2.194261 2.506609 2.531111 0.000000 10 H 3.496850 4.168922 4.196546 4.810181 0.000000 11 C 2.568475 2.708632 3.564967 2.279164 3.557650 12 H 3.514881 3.659017 4.408771 2.544511 4.339171 13 C 2.997822 3.303638 4.039986 3.557161 2.279737 14 H 4.038579 4.394412 5.041490 4.338552 2.544864 15 O 2.928020 2.475247 3.925638 2.878871 4.409756 16 O 3.485310 3.387753 4.562147 4.409290 2.879297 17 C 3.323965 2.793074 4.365315 4.052250 4.052607 18 H 4.400811 3.791213 5.428150 4.911233 4.911625 19 H 3.018692 2.296877 3.929691 4.195591 4.195708 20 C 2.538816 3.461178 2.935224 2.189724 3.354159 21 H 3.417084 4.300461 3.607329 2.478112 4.313288 22 C 2.917867 3.882806 3.426542 3.354234 2.189760 23 H 3.958494 4.946909 4.364323 4.313325 2.478306 11 12 13 14 15 11 C 0.000000 12 H 1.099648 0.000000 13 C 1.550719 2.278289 0.000000 14 H 2.278331 2.567530 1.099604 0.000000 15 O 1.448617 2.026663 2.386341 3.172115 0.000000 16 O 2.386272 3.171857 1.448524 2.026690 2.318991 17 C 2.371152 3.138664 2.371140 3.138840 1.441803 18 H 3.147951 3.658252 3.147940 3.658510 2.062398 19 H 2.997614 3.917961 2.997565 3.918015 2.081825 20 C 2.491368 2.817424 2.878824 3.373597 3.789098 21 H 3.249335 3.262384 3.817815 4.158463 4.544528 22 C 2.879252 3.374334 2.491669 2.817397 4.179944 23 H 3.818343 4.159327 3.249847 3.262640 5.163878 16 17 18 19 20 16 O 0.000000 17 C 1.441825 0.000000 18 H 2.062404 1.099505 0.000000 19 H 2.081819 1.098953 1.858105 0.000000 20 C 4.179518 4.553700 5.503844 4.814721 0.000000 21 H 5.163336 5.476228 6.372629 5.782768 1.080241 22 C 3.789259 4.553964 5.504135 4.814879 1.342084 23 H 4.544889 5.476636 6.373094 5.783014 2.155052 21 22 23 21 H 0.000000 22 C 2.155047 0.000000 23 H 2.590982 1.080244 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647428 1.1493430 1.0606402 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8036023296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.101101041302 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.032455958 0.007812350 -0.017426053 2 6 -0.032296142 -0.007735416 -0.017340660 3 6 -0.000616702 0.000165588 -0.003066946 4 1 0.000849405 -0.000100905 0.001654698 5 1 0.001529946 -0.000343450 -0.002411419 6 6 -0.000596828 -0.000153529 -0.003049351 7 1 0.000850083 0.000101796 0.001652869 8 1 0.001529342 0.000344219 -0.002404919 9 1 -0.001419237 -0.000421738 -0.000725146 10 1 -0.001425927 0.000426135 -0.000728976 11 6 0.024000467 0.005345157 0.022289262 12 1 0.000192176 -0.002036130 0.000292142 13 6 0.024111738 -0.005441116 0.022367140 14 1 0.000191915 0.002030740 0.000298428 15 8 0.006315584 -0.001245601 -0.002144144 16 8 0.006310101 0.001236744 -0.002133859 17 6 0.006250260 -0.000001269 -0.002546077 18 1 0.000569945 -0.000000364 -0.000416795 19 1 0.000211149 0.000000824 -0.000166379 20 6 -0.003431781 -0.000622263 -0.000354194 21 1 0.001390056 0.000722803 0.003356981 22 6 -0.003448764 0.000640459 -0.000355534 23 1 0.001389171 -0.000725033 0.003358933 ------------------------------------------------------------------- Cartesian Forces: Max 0.032455958 RMS 0.008748914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002059335 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.35031 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879324 -1.298845 0.008318 2 6 0 0.878380 1.298987 0.009605 3 6 0 0.725035 -0.771291 1.452565 4 1 0 -0.237463 -1.155844 1.847272 5 1 0 1.509251 -1.167285 2.117179 6 6 0 0.724439 0.769718 1.453313 7 1 0 -0.238321 1.153145 1.848468 8 1 0 1.508400 1.165665 2.118256 9 1 0 0.910742 2.402857 0.000532 10 1 0 0.911917 -2.402659 -0.002199 11 6 0 -0.420438 0.778286 -0.826758 12 1 0 -0.462359 1.272337 -1.810685 13 6 0 -0.420089 -0.777275 -0.827748 14 1 0 -0.461519 -1.270121 -1.812264 15 8 0 -1.665406 1.158917 -0.187666 16 8 0 -1.664938 -1.159170 -0.189332 17 6 0 -2.316959 -0.000644 0.366431 18 1 0 -3.357689 -0.000610 0.011333 19 1 0 -2.192281 -0.001417 1.458349 20 6 0 2.051330 0.671502 -0.705900 21 1 0 2.757759 1.301463 -1.225346 22 6 0 2.051869 -0.669985 -0.706519 23 1 0 2.758782 -1.298909 -1.226566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.597832 0.000000 3 C 1.545305 2.528181 0.000000 4 H 2.156250 3.263176 1.109089 0.000000 5 H 2.204860 3.304899 1.101598 1.767482 0.000000 6 C 2.528033 1.545353 1.541009 2.188207 2.192859 7 H 3.263056 2.156318 2.188207 2.308990 2.917295 8 H 3.304752 2.204792 2.192853 2.917341 2.332950 9 H 3.701844 1.104382 3.495440 4.170513 4.193366 10 H 1.104345 3.701816 2.193769 2.509216 2.524821 11 C 2.588670 1.630203 2.984730 3.305265 4.021904 12 H 3.423429 2.260918 4.029283 4.396281 5.026640 13 C 1.630802 2.588058 2.551699 2.707840 3.542181 14 H 2.261240 3.422697 3.509395 3.668169 4.397162 15 O 3.543256 2.555266 3.482854 3.396780 4.560918 16 O 2.555747 3.542679 2.925448 2.487056 3.923714 17 C 3.468400 3.467932 3.320739 2.802085 4.366469 18 H 4.431445 4.430941 4.397696 3.800137 5.429809 19 H 3.636024 3.635776 3.017196 2.303318 3.936324 20 C 2.401244 1.510463 2.915421 3.885416 3.412442 21 H 3.436866 2.248817 3.949618 4.944765 4.338889 22 C 1.510404 2.401408 2.536217 3.463950 2.918049 23 H 2.248844 3.437018 3.404739 4.294931 3.572013 6 7 8 9 10 6 C 0.000000 7 H 1.109085 0.000000 8 H 1.101598 1.767477 0.000000 9 H 2.193724 2.509381 2.524400 0.000000 10 H 3.495374 4.170342 4.193454 4.805517 0.000000 11 C 2.551381 2.707494 3.541693 2.257361 3.545910 12 H 3.509245 3.667942 4.396800 2.538502 4.320283 13 C 2.984354 3.304798 4.021570 3.545476 2.257795 14 H 4.028825 4.395793 5.026194 4.319733 2.538760 15 O 2.925003 2.486452 3.923056 2.866939 4.400206 16 O 3.482529 3.396272 4.560689 4.399796 2.867309 17 C 3.320372 2.801499 4.366066 4.040885 4.041188 18 H 4.397326 3.799562 5.429378 4.898599 4.898934 19 H 3.016940 2.302860 3.936063 4.187423 4.187506 20 C 2.536235 3.463997 2.918018 2.190338 3.353196 21 H 3.404755 4.294977 3.571976 2.475342 4.315523 22 C 2.915423 3.885452 3.412378 3.353275 2.190369 23 H 3.949623 4.944798 4.338826 4.315564 2.475530 11 12 13 14 15 11 C 0.000000 12 H 1.101796 0.000000 13 C 1.555562 2.273513 0.000000 14 H 2.273518 2.542458 1.101765 0.000000 15 O 1.450264 2.023457 2.389427 3.160521 0.000000 16 O 2.389315 3.160254 1.450196 2.023472 2.318087 17 C 2.372177 3.130472 2.372201 3.130646 1.440877 18 H 3.152225 3.650079 3.152263 3.650338 2.061050 19 H 2.994843 3.911734 2.994806 3.911785 2.081667 20 C 2.477024 2.810727 2.867353 3.362789 3.784213 21 H 3.245539 3.273016 3.818109 4.161883 4.545491 22 C 2.867796 3.363501 2.477253 2.810686 4.175192 23 H 3.818642 4.162722 3.245978 3.273256 5.166591 16 17 18 19 20 16 O 0.000000 17 C 1.440898 0.000000 18 H 2.061051 1.099643 0.000000 19 H 2.081666 1.099013 1.857964 0.000000 20 C 4.174787 4.547925 5.497604 4.810928 0.000000 21 H 5.166071 5.475582 6.373655 5.779499 1.079684 22 C 3.784368 4.548176 5.497881 4.811076 1.341487 23 H 4.545842 5.475973 6.374103 5.779730 2.157336 21 22 23 21 H 0.000000 22 C 2.157329 0.000000 23 H 2.600373 1.079685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725275 1.1554516 1.0646234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2924551703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.106188797411 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-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 -0.024579988 0.005031146 -0.012839391 2 6 -0.024433545 -0.004960936 -0.012760795 3 6 -0.000310851 0.000085530 -0.003158383 4 1 0.000857968 -0.000146256 0.001460889 5 1 0.001419413 -0.000209136 -0.002216612 6 6 -0.000288617 -0.000071714 -0.003137161 7 1 0.000858282 0.000147402 0.001458781 8 1 0.001418571 0.000209396 -0.002208743 9 1 -0.001309114 -0.000255657 -0.000647971 10 1 -0.001315501 0.000259870 -0.000651627 11 6 0.016749022 0.002951261 0.016608333 12 1 0.000300222 -0.001676721 0.000233409 13 6 0.016838721 -0.003033407 0.016677395 14 1 0.000300534 0.001670585 0.000239607 15 8 0.006153876 -0.000869274 -0.001755335 16 8 0.006149965 0.000856118 -0.001742562 17 6 0.005846380 -0.000003290 -0.002234428 18 1 0.000539637 -0.000000636 -0.000382122 19 1 0.000232988 0.000000846 -0.000152758 20 6 -0.003794156 -0.000318763 0.000577926 21 1 0.001093511 0.000560194 0.003027660 22 6 -0.003818517 0.000336311 0.000574227 23 1 0.001091198 -0.000562868 0.003029660 ------------------------------------------------------------------- Cartesian Forces: Max 0.024579988 RMS 0.006526374 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003136013 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 3.60790 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863027 -1.296012 0.000007 2 6 0 0.862188 1.296204 0.001351 3 6 0 0.725005 -0.771259 1.450073 4 1 0 -0.229696 -1.157488 1.860050 5 1 0 1.522296 -1.168618 2.098082 6 6 0 0.724427 0.769698 1.450839 7 1 0 -0.230551 1.154800 1.861226 8 1 0 1.521434 1.166998 2.099236 9 1 0 0.899218 2.401326 -0.005044 10 1 0 0.900336 -2.401090 -0.007808 11 6 0 -0.410067 0.779793 -0.816055 12 1 0 -0.459482 1.258693 -1.809445 13 6 0 -0.409659 -0.778840 -0.816997 14 1 0 -0.458639 -1.256536 -1.810970 15 8 0 -1.661894 1.158555 -0.188556 16 8 0 -1.661428 -1.158817 -0.190214 17 6 0 -2.312569 -0.000647 0.364829 18 1 0 -3.352842 -0.000617 0.007985 19 1 0 -2.189954 -0.001410 1.457014 20 6 0 2.048213 0.671310 -0.704975 21 1 0 2.767270 1.306303 -1.199319 22 6 0 2.048730 -0.669780 -0.705598 23 1 0 2.768265 -1.303775 -1.200523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.592217 0.000000 3 C 1.548259 2.528244 0.000000 4 H 2.161711 3.266126 1.108471 0.000000 5 H 2.202903 3.302631 1.101582 1.768123 0.000000 6 C 2.528098 1.548291 1.540957 2.189029 2.193761 7 H 3.265965 2.161761 2.189026 2.312288 2.920076 8 H 3.302526 2.202821 2.193753 2.920086 2.335617 9 H 3.697518 1.105760 3.494711 4.173509 4.189972 10 H 1.105735 3.697502 2.193743 2.512452 2.518053 11 C 2.568208 1.597957 2.971446 3.308645 4.002815 12 H 3.398480 2.242142 4.018479 4.399537 5.008797 13 C 1.598340 2.567703 2.535178 2.709676 3.518815 14 H 2.242320 3.397878 3.502986 3.679486 4.383209 15 O 3.526426 2.534957 3.479451 3.407644 4.558894 16 O 2.535326 3.525970 2.921610 2.500688 3.920777 17 C 3.448981 3.448626 3.316391 2.812885 4.367437 18 H 4.410403 4.410019 4.393443 3.810844 5.431362 19 H 3.622093 3.621924 3.014914 2.311183 3.943874 20 C 2.402503 1.515270 2.911377 3.887509 3.393973 21 H 3.440431 2.251898 3.937814 4.940831 4.306744 22 C 1.515235 2.402655 2.531692 3.465781 2.895962 23 H 2.251947 3.440570 3.388826 4.286756 3.528669 6 7 8 9 10 6 C 0.000000 7 H 1.108469 0.000000 8 H 1.101583 1.768120 0.000000 9 H 2.193709 2.512602 2.517680 0.000000 10 H 3.494637 4.173313 4.190065 4.802416 0.000000 11 C 2.534954 2.709371 3.518458 2.236367 3.533898 12 H 3.502886 3.679270 4.382947 2.531311 4.299886 13 C 2.971060 3.308159 4.002476 3.533536 2.236643 14 H 4.018043 4.399044 5.008385 4.299430 2.531445 15 O 2.921191 2.500073 3.920159 2.852622 4.389621 16 O 3.479156 3.407145 4.558685 4.389284 2.852920 17 C 3.316051 2.812305 4.367051 4.027636 4.027871 18 H 4.393101 3.810275 5.430950 4.883597 4.883855 19 H 3.014675 2.310729 3.943606 4.177767 4.177807 20 C 2.531723 3.465821 2.895997 2.191585 3.353104 21 H 3.388877 4.286819 3.528735 2.472849 4.318553 22 C 2.911373 3.887518 3.393949 3.353184 2.191609 23 H 3.937802 4.940829 4.306706 4.318597 2.473019 11 12 13 14 15 11 C 0.000000 12 H 1.103907 0.000000 13 C 1.558633 2.266931 0.000000 14 H 2.266903 2.515230 1.103892 0.000000 15 O 1.450616 2.020669 2.390926 3.148446 0.000000 16 O 2.390772 3.148164 1.450574 2.020669 2.317373 17 C 2.371305 3.122072 2.371362 3.122245 1.439918 18 H 3.154046 3.641489 3.154132 3.641749 2.059517 19 H 2.990840 3.905400 2.990815 3.905447 2.081410 20 C 2.463178 2.802393 2.855979 3.350242 3.777432 21 H 3.243389 3.284273 3.819276 4.165183 4.545434 22 C 2.856422 3.350912 2.463327 2.802325 4.168797 23 H 3.819799 4.165979 3.243741 3.284477 5.168507 16 17 18 19 20 16 O 0.000000 17 C 1.439935 0.000000 18 H 2.059512 1.099776 0.000000 19 H 2.081416 1.099046 1.857954 0.000000 20 C 4.168427 4.540091 5.489188 4.805082 0.000000 21 H 5.168024 5.473521 6.373491 5.774105 1.079182 22 C 3.777572 4.540317 5.489440 4.805211 1.341090 23 H 4.545758 5.473878 6.373904 5.774305 2.159862 21 22 23 21 H 0.000000 22 C 2.159853 0.000000 23 H 2.610079 1.079181 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805979 1.1622660 1.0689313 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8256227615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.109838807869 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=3.84D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015820009 0.001969637 -0.007752484 2 6 -0.015710194 -0.001916385 -0.007694873 3 6 0.000254281 -0.000041835 -0.002898126 4 1 0.000828269 -0.000166772 0.001172507 5 1 0.001203765 -0.000041647 -0.001836966 6 6 0.000277201 0.000056951 -0.002875619 7 1 0.000828293 0.000168195 0.001170589 8 1 0.001203160 0.000041558 -0.001828723 9 1 -0.001086257 -0.000067688 -0.000512123 10 1 -0.001091590 0.000071038 -0.000515134 11 6 0.008983382 0.000815860 0.009903052 12 1 0.000280388 -0.001224276 0.000099988 13 6 0.009032351 -0.000873224 0.009948867 14 1 0.000280325 0.001218404 0.000104780 15 8 0.005408279 -0.000358120 -0.001214269 16 8 0.005404837 0.000340244 -0.001199135 17 6 0.005033507 -0.000005112 -0.001752131 18 1 0.000468969 -0.000000807 -0.000312509 19 1 0.000247985 0.000000732 -0.000126830 20 6 -0.003742621 -0.000056649 0.001558742 21 1 0.000746198 0.000330973 0.002503326 22 6 -0.003772949 0.000072740 0.001552223 23 1 0.000742429 -0.000333817 0.002504849 ------------------------------------------------------------------- Cartesian Forces: Max 0.015820009 RMS 0.004098014 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005676816 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25723 NET REACTION COORDINATE UP TO THIS POINT = 3.86514 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847400 -1.295228 -0.007243 2 6 0 0.846677 1.295476 -0.005839 3 6 0 0.725952 -0.771386 1.446544 4 1 0 -0.218008 -1.160325 1.876099 5 1 0 1.540042 -1.168221 2.074348 6 6 0 0.725404 0.769846 1.447339 7 1 0 -0.218857 1.157661 1.877249 8 1 0 1.539171 1.166596 2.075616 9 1 0 0.884521 2.401613 -0.011684 10 1 0 0.885569 -2.401333 -0.014486 11 6 0 -0.402726 0.779999 -0.807518 12 1 0 -0.456103 1.244060 -1.809855 13 6 0 -0.402284 -0.779102 -0.808419 14 1 0 -0.455271 -1.241978 -1.811323 15 8 0 -1.657190 1.158542 -0.189404 16 8 0 -1.656728 -1.158824 -0.191045 17 6 0 -2.306690 -0.000655 0.362964 18 1 0 -3.346343 -0.000630 0.003960 19 1 0 -2.185915 -0.001400 1.455347 20 6 0 2.043431 0.671275 -0.702024 21 1 0 2.777847 1.310618 -1.166527 22 6 0 2.043905 -0.669725 -0.702658 23 1 0 2.778776 -1.308132 -1.167722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590705 0.000000 3 C 1.550050 2.529014 0.000000 4 H 2.168010 3.272034 1.107633 0.000000 5 H 2.197476 3.298141 1.101979 1.769210 0.000000 6 C 2.528878 1.550071 1.541233 2.190759 2.193828 7 H 3.271830 2.168035 2.190752 2.317986 2.922721 8 H 3.298094 2.197410 2.193817 2.922678 2.334818 9 H 3.697029 1.106799 3.495639 4.179317 4.186281 10 H 1.106787 3.697024 2.194723 2.516405 2.512394 11 C 2.551435 1.571438 2.959985 3.316743 3.984352 12 H 3.375872 2.225837 4.007918 4.407268 4.989060 13 C 1.571616 2.551061 2.521474 2.717706 3.497769 14 H 2.225870 3.375429 3.497205 3.695950 4.368656 15 O 3.511003 2.514319 3.475675 3.422673 4.556390 16 O 2.514567 3.510688 2.917014 2.518532 3.918090 17 C 3.429468 3.429241 3.311358 2.827898 4.369140 18 H 4.389030 4.388782 4.388474 3.825739 5.433832 19 H 3.607513 3.607432 3.011963 2.322240 3.953149 20 C 2.404235 1.518723 2.904026 3.887876 3.368291 21 H 3.443980 2.253185 3.920861 4.933384 4.263810 22 C 1.518710 2.404356 2.523173 3.465101 2.866032 23 H 2.253241 3.444089 3.366982 4.274038 3.473478 6 7 8 9 10 6 C 0.000000 7 H 1.107633 0.000000 8 H 1.101979 1.769206 0.000000 9 H 2.194704 2.516530 2.512101 0.000000 10 H 3.495563 4.179097 4.186387 4.802946 0.000000 11 C 2.521342 2.717427 3.497554 2.218105 3.522709 12 H 3.497163 3.695738 4.368524 2.524009 4.279290 13 C 2.959623 3.316249 3.984049 3.522442 2.218226 14 H 4.007532 4.406782 4.988720 4.278960 2.524001 15 O 2.916636 2.517907 3.917538 2.834979 4.378233 16 O 3.475432 3.422194 4.556216 4.377994 2.835185 17 C 3.311062 2.827330 4.368786 4.011867 4.012012 18 H 4.388177 3.825182 5.433453 4.865308 4.865469 19 H 3.011754 2.321797 3.952874 4.165840 4.165825 20 C 2.523227 3.465136 2.866165 2.194017 3.354738 21 H 3.367084 4.274132 3.473694 2.471562 4.322788 22 C 2.904014 3.887846 3.368329 3.354807 2.194035 23 H 3.920826 4.933334 4.263817 4.322827 2.471695 11 12 13 14 15 11 C 0.000000 12 H 1.105839 0.000000 13 C 1.559101 2.258087 0.000000 14 H 2.258047 2.486039 1.105839 0.000000 15 O 1.448806 2.018857 2.390070 3.136516 0.000000 16 O 2.389894 3.136224 1.448783 2.018840 2.317367 17 C 2.367388 3.113700 2.367463 3.113866 1.438992 18 H 3.151628 3.632171 3.151740 3.632423 2.057743 19 H 2.985114 3.899354 2.985095 3.899396 2.080918 20 C 2.450844 2.793393 2.845423 3.336855 3.767600 21 H 3.244455 3.297989 3.822094 4.169480 4.543947 22 C 2.845821 3.337439 2.450916 2.793295 4.159819 23 H 3.822564 4.170187 3.244705 3.298130 5.169080 16 17 18 19 20 16 O 0.000000 17 C 1.439004 0.000000 18 H 2.057727 1.099892 0.000000 19 H 2.080931 1.099039 1.858256 0.000000 20 C 4.159512 4.528713 5.477183 4.795217 0.000000 21 H 5.168672 5.469122 6.371429 5.764941 1.078837 22 C 3.767712 4.528894 5.477387 4.795312 1.341000 23 H 4.544215 5.469411 6.371772 5.765084 2.162327 21 22 23 21 H 0.000000 22 C 2.162314 0.000000 23 H 2.618750 1.078834 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882887 1.1699860 1.0735298 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3856196362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000777 -0.000001 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019706085 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-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 -0.007516774 -0.000599465 -0.003147554 2 6 -0.007460635 0.000627299 -0.003120143 3 6 0.001067463 -0.000192739 -0.002105704 4 1 0.000730453 -0.000129950 0.000758517 5 1 0.000826695 0.000122036 -0.001227198 6 6 0.001087150 0.000207707 -0.002087228 7 1 0.000730408 0.000131666 0.000757575 8 1 0.000827183 -0.000121979 -0.001220826 9 1 -0.000730207 0.000084917 -0.000311980 10 1 -0.000733436 -0.000083088 -0.000313684 11 6 0.002288988 -0.000393054 0.003036149 12 1 0.000132839 -0.000655061 -0.000056821 13 6 0.002289975 0.000367876 0.003048977 14 1 0.000131404 0.000651395 -0.000054894 15 8 0.003734336 0.000243821 -0.000503367 16 8 0.003729391 -0.000265482 -0.000486892 17 6 0.003581068 -0.000005752 -0.001014800 18 1 0.000330937 -0.000000678 -0.000181151 19 1 0.000240224 0.000000412 -0.000079818 20 6 -0.002968431 0.000146092 0.002448037 21 1 0.000342250 0.000033033 0.001712048 22 6 -0.002999041 -0.000133611 0.002438591 23 1 0.000337759 -0.000035396 0.001712165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516774 RMS 0.001942183 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 = 0.012344863 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25550 NET REACTION COORDINATE UP TO THIS POINT = 4.12064 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834063 -1.298104 -0.012395 2 6 0 0.833442 1.298401 -0.010940 3 6 0 0.730004 -0.771868 1.442098 4 1 0 -0.200498 -1.163995 1.894842 5 1 0 1.563234 -1.164671 2.048392 6 6 0 0.729501 0.770368 1.442932 7 1 0 -0.201323 1.161384 1.895980 8 1 0 1.562382 1.163047 2.049784 9 1 0 0.867182 2.405040 -0.018521 10 1 0 0.868164 -2.404718 -0.021354 11 6 0 -0.401210 0.779232 -0.806027 12 1 0 -0.455066 1.232828 -1.814348 13 6 0 -0.400793 -0.778374 -0.806923 14 1 0 -0.454302 -1.230801 -1.815794 15 8 0 -1.651932 1.159487 -0.189744 16 8 0 -1.651483 -1.159815 -0.191351 17 6 0 -2.299421 -0.000669 0.361511 18 1 0 -3.338715 -0.000644 0.001291 19 1 0 -2.178568 -0.001393 1.453853 20 6 0 2.036990 0.671471 -0.694218 21 1 0 2.788356 1.311783 -1.128946 22 6 0 2.037389 -0.669896 -0.694882 23 1 0 2.789154 -1.309347 -1.130181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596506 0.000000 3 C 1.550258 2.531409 0.000000 4 H 2.173903 3.280920 1.106605 0.000000 5 H 2.190054 3.292442 1.102797 1.770404 0.000000 6 C 2.531302 1.550280 1.542236 2.193373 2.192275 7 H 3.280702 2.173904 2.193363 2.325380 2.923598 8 H 3.292460 2.190036 2.192266 2.923504 2.327718 9 H 3.703297 1.107179 3.499281 4.187948 4.183235 10 H 1.107175 3.703296 2.197039 2.520564 2.510914 11 C 2.543831 1.557583 2.956285 3.333333 3.973098 12 H 3.363704 2.217393 4.003452 4.423534 4.974163 13 C 1.557647 2.543604 2.517308 2.736486 3.487041 14 H 2.217355 3.363428 3.496721 3.719906 4.359674 15 O 3.500197 2.495667 3.473709 3.442489 4.555026 16 O 2.495814 3.500033 2.913784 2.541176 3.918020 17 C 3.412018 3.411911 3.307541 2.847790 4.372708 18 H 4.369859 4.369733 4.384653 3.845429 5.438262 19 H 3.592671 3.592672 3.008913 2.336423 3.963304 20 C 2.406479 1.519354 2.890551 3.883107 3.334333 21 H 3.446369 2.252067 3.897266 4.919962 4.210609 22 C 1.519351 2.406546 2.507257 3.458171 2.827575 23 H 2.252100 3.446427 3.338503 4.255574 3.409859 6 7 8 9 10 6 C 0.000000 7 H 1.106608 0.000000 8 H 1.102794 1.770400 0.000000 9 H 2.197033 2.520654 2.510724 0.000000 10 H 3.499219 4.187727 4.183359 4.809759 0.000000 11 C 2.517222 2.736209 3.486927 2.207314 3.516327 12 H 3.496704 3.719681 4.359642 2.519408 4.265853 13 C 2.956014 3.332887 3.972901 3.516172 2.207343 14 H 4.003170 4.423101 4.973954 4.265660 2.519327 15 O 2.913464 2.540574 3.917565 2.815432 4.368386 16 O 3.473554 3.442076 4.554921 4.368265 2.815546 17 C 3.307316 2.847275 4.372416 3.994901 3.994950 18 H 4.384425 3.844917 5.437946 4.845336 4.845402 19 H 3.008754 2.336028 3.963049 4.151554 4.151479 20 C 2.507333 3.458206 2.827798 2.197789 3.358844 21 H 3.338648 4.255701 3.410199 2.473695 4.327387 22 C 2.890534 3.883039 3.334442 3.358881 2.197802 23 H 3.897217 4.919870 4.210686 4.327405 2.473770 11 12 13 14 15 11 C 0.000000 12 H 1.106959 0.000000 13 C 1.557607 2.250063 0.000000 14 H 2.250041 2.463630 1.106966 0.000000 15 O 1.445236 2.019209 2.387795 3.129191 0.000000 16 O 2.387659 3.128941 1.445217 2.019182 2.319303 17 C 2.361058 3.107654 2.361112 3.107787 1.438431 18 H 3.144664 3.624007 3.144751 3.624213 2.056121 19 H 2.979167 3.895496 2.979142 3.895526 2.080000 20 C 2.443139 2.789293 2.838580 3.329130 3.755103 21 H 3.249803 3.315992 3.826634 4.177479 4.541086 22 C 2.838854 3.329549 2.443165 2.789190 4.148844 23 H 3.826965 4.178002 3.249953 3.316059 5.167477 16 17 18 19 20 16 O 0.000000 17 C 1.438437 0.000000 18 H 2.056099 1.099951 0.000000 19 H 2.080014 1.099007 1.858999 0.000000 20 C 4.148652 4.513401 5.462021 4.778900 0.000000 21 H 5.167210 5.461636 6.367174 5.750271 1.078675 22 C 3.755175 4.513508 5.462148 4.778939 1.341368 23 H 4.541257 5.461811 6.367395 5.750325 2.163205 21 22 23 21 H 0.000000 22 C 2.163196 0.000000 23 H 2.621130 1.078671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929351 1.1775222 1.0774346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8265175323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.113072692476 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.02D-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 -0.002639577 -0.001043733 -0.000910457 2 6 -0.002620439 0.001053011 -0.000900671 3 6 0.001470246 -0.000215789 -0.000929988 4 1 0.000518274 -0.000020266 0.000306256 5 1 0.000349022 0.000134443 -0.000572896 6 6 0.001482892 0.000227768 -0.000920691 7 1 0.000518744 0.000022021 0.000306692 8 1 0.000350672 -0.000134088 -0.000570552 9 1 -0.000339726 0.000082646 -0.000119769 10 1 -0.000340791 -0.000082050 -0.000120141 11 6 -0.000405635 -0.000182426 -0.000908900 12 1 -0.000030611 -0.000139820 -0.000114663 13 6 -0.000420231 0.000177460 -0.000913948 14 1 -0.000032700 0.000139302 -0.000114946 15 8 0.001396002 0.000451164 0.000024289 16 8 0.001390227 -0.000470126 0.000038383 17 6 0.001696752 -0.000004052 -0.000131451 18 1 0.000139044 -0.000000219 0.000000526 19 1 0.000184291 0.000000100 -0.000015001 20 6 -0.001345968 0.000177513 0.002470097 21 1 0.000024291 -0.000149336 0.000820331 22 6 -0.001366152 -0.000171299 0.002459073 23 1 0.000021375 0.000147775 0.000818429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639577 RMS 0.000871836 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 = 0.000000695 at pt 31 Maximum DWI gradient std dev = 0.025672556 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25141 NET REACTION COORDINATE UP TO THIS POINT = 4.37205 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823673 -1.301615 -0.016545 2 6 0 0.823126 1.301949 -0.015043 3 6 0 0.737529 -0.772435 1.438139 4 1 0 -0.181292 -1.165896 1.910785 5 1 0 1.585674 -1.161477 2.026958 6 6 0 0.737092 0.770997 1.439015 7 1 0 -0.182030 1.163390 1.911975 8 1 0 1.584921 1.159851 2.028408 9 1 0 0.851410 2.408697 -0.024405 10 1 0 0.852352 -2.408340 -0.027249 11 6 0 -0.404209 0.779008 -0.812547 12 1 0 -0.459001 1.230455 -1.821840 13 6 0 -0.403853 -0.778169 -0.813470 14 1 0 -0.458354 -1.228428 -1.823313 15 8 0 -1.649325 1.160655 -0.189956 16 8 0 -1.648893 -1.161049 -0.191509 17 6 0 -2.292915 -0.000687 0.363013 18 1 0 -3.333685 -0.000655 0.007062 19 1 0 -2.166544 -0.001387 1.454759 20 6 0 2.032829 0.671717 -0.681613 21 1 0 2.797389 1.310032 -1.095261 22 6 0 2.033145 -0.670125 -0.682344 23 1 0 2.798016 -1.307634 -1.096648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.603564 0.000000 3 C 1.550342 2.534193 0.000000 4 H 2.177838 3.287541 1.105640 0.000000 5 H 2.185450 3.289333 1.103364 1.770787 0.000000 6 C 2.534142 1.550354 1.543432 2.194892 2.190941 7 H 3.287382 2.177829 2.194887 2.329286 2.922842 8 H 3.289400 2.185456 2.190940 2.922746 2.321329 9 H 3.710424 1.107149 3.503085 4.193942 4.182509 10 H 1.107148 3.710424 2.199257 2.523502 2.512408 11 C 2.543680 1.554295 2.962453 3.353935 3.973400 12 H 3.363884 2.216636 4.008829 4.444334 4.971446 13 C 1.554318 2.543590 2.524386 2.760693 3.489007 14 H 2.216610 3.363754 3.503589 3.744885 4.359716 15 O 3.494076 2.482655 3.476291 3.461368 4.557655 16 O 2.482731 3.494049 2.915782 2.563887 3.922247 17 C 3.398470 3.398456 3.306823 2.865704 4.377168 18 H 4.356223 4.356185 4.383881 3.862580 5.443123 19 H 3.577251 3.577308 3.004735 2.346330 3.968924 20 C 2.407990 1.518186 2.873452 3.872942 3.301046 21 H 3.446721 2.250477 3.872700 4.902966 4.162315 22 C 1.518186 2.408009 2.487073 3.445843 2.789619 23 H 2.250486 3.446735 3.310164 4.235684 3.353811 6 7 8 9 10 6 C 0.000000 7 H 1.105644 0.000000 8 H 1.103361 1.770787 0.000000 9 H 2.199256 2.523560 2.512309 0.000000 10 H 3.503056 4.193780 4.182628 4.817038 0.000000 11 C 2.524314 2.760459 3.488940 2.203096 3.514943 12 H 3.503557 3.744674 4.359703 2.517182 4.263922 13 C 2.962323 3.353640 3.973337 3.514886 2.203100 14 H 4.008688 4.444044 4.971379 4.263828 2.517139 15 O 2.915538 2.563411 3.921924 2.799767 4.361489 16 O 3.476253 3.461119 4.557649 4.361482 2.799811 17 C 3.306693 2.865344 4.376985 3.980202 3.980176 18 H 4.383739 3.862205 5.442913 4.829181 4.829185 19 H 3.004651 2.346071 3.968758 4.135757 4.135638 20 C 2.487138 3.445873 2.789823 2.201085 3.362807 21 H 3.310278 4.235789 3.354094 2.478030 4.330140 22 C 2.873456 3.872889 3.301196 3.362815 2.201094 23 H 3.872687 4.902902 4.162459 4.330139 2.478059 11 12 13 14 15 11 C 0.000000 12 H 1.107013 0.000000 13 C 1.557177 2.248203 0.000000 14 H 2.248195 2.458883 1.107018 0.000000 15 O 1.443464 2.021086 2.387259 3.129535 0.000000 16 O 2.387204 3.129394 1.443453 2.021066 2.321704 17 C 2.357345 3.106852 2.357359 3.106925 1.438296 18 H 3.140297 3.622750 3.140337 3.622876 2.055365 19 H 2.975822 3.894770 2.975791 3.894778 2.079169 20 C 2.442910 2.796699 2.838481 3.334670 3.746872 21 H 3.257629 3.337413 3.832484 4.192100 4.540392 22 C 2.838597 3.334883 2.442913 2.796619 4.141834 23 H 3.832628 4.192369 3.257681 3.337403 5.166564 16 17 18 19 20 16 O 0.000000 17 C 1.438297 0.000000 18 H 2.055351 1.099956 0.000000 19 H 2.079177 1.099036 1.859582 0.000000 20 C 4.141776 4.500603 5.452140 4.759400 0.000000 21 H 5.166471 5.454882 6.365775 5.732631 1.078472 22 C 3.746909 4.500634 5.452186 4.759391 1.341842 23 H 4.540458 5.454933 6.365857 5.732610 2.162313 21 22 23 21 H 0.000000 22 C 2.162312 0.000000 23 H 2.617667 1.078469 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944483 1.1819210 1.0791039 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0020326663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000895 0.000001 0.000421 Rot= 1.000000 0.000000 -0.000088 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524737193 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749052 -0.000186195 -0.000374743 2 6 -0.000743816 0.000189394 -0.000370630 3 6 0.000679111 -0.000093322 -0.000247231 4 1 0.000235515 0.000021738 0.000055987 5 1 0.000055940 0.000044249 -0.000201062 6 6 0.000686397 0.000099414 -0.000243173 7 1 0.000236815 -0.000020785 0.000056644 8 1 0.000056951 -0.000044465 -0.000201080 9 1 -0.000099915 0.000001224 -0.000040171 10 1 -0.000100128 -0.000001136 -0.000040161 11 6 -0.000352403 -0.000022908 -0.000710031 12 1 -0.000042865 0.000001864 -0.000051964 13 6 -0.000357813 0.000021519 -0.000712814 14 1 -0.000043813 -0.000001801 -0.000052148 15 8 0.000014745 0.000054553 -0.000138173 16 8 0.000013678 -0.000062210 -0.000130793 17 6 0.000545103 -0.000001779 0.000397713 18 1 0.000026734 -0.000000129 0.000106258 19 1 0.000125534 0.000000081 0.000017310 20 6 -0.000065186 0.000080176 0.001138503 21 1 -0.000024355 -0.000080533 0.000306216 22 6 -0.000072501 -0.000078200 0.001131319 23 1 -0.000024678 0.000079251 0.000304224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138503 RMS 0.000326753 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 = 0.038430504 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25378 NET REACTION COORDINATE UP TO THIS POINT = 4.62583 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817728 -1.302248 -0.020220 2 6 0 0.817215 1.302606 -0.018675 3 6 0 0.741531 -0.772720 1.435210 4 1 0 -0.170679 -1.167020 1.918248 5 1 0 1.596979 -1.160475 2.014609 6 6 0 0.741200 0.771325 1.436125 7 1 0 -0.171203 1.164660 1.919593 8 1 0 1.596457 1.158763 2.016017 9 1 0 0.842397 2.409400 -0.029523 10 1 0 0.843339 -2.409018 -0.032378 11 6 0 -0.407464 0.778887 -0.818727 12 1 0 -0.462599 1.231204 -1.827500 13 6 0 -0.407143 -0.778059 -0.819672 14 1 0 -0.462049 -1.229172 -1.828998 15 8 0 -1.652615 1.159702 -0.195412 16 8 0 -1.652170 -1.160138 -0.196889 17 6 0 -2.282864 -0.000705 0.375199 18 1 0 -3.332012 -0.000698 0.044314 19 1 0 -2.129686 -0.001365 1.463837 20 6 0 2.034112 0.671815 -0.670571 21 1 0 2.807256 1.309518 -1.068512 22 6 0 2.034378 -0.670207 -0.671367 23 1 0 2.807773 -1.307132 -1.070061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604855 0.000000 3 C 1.550640 2.535052 0.000000 4 H 2.180113 3.290389 1.104954 0.000000 5 H 2.183543 3.287711 1.103561 1.770294 0.000000 6 C 2.535055 1.550640 1.544046 2.195711 2.190628 7 H 3.290364 2.180111 2.195712 2.331680 2.922626 8 H 3.287744 2.183548 2.190631 2.922601 2.319238 9 H 3.711742 1.107134 3.504498 4.196536 4.182329 10 H 1.107133 3.711742 2.200375 2.525022 2.513362 11 C 2.543586 1.553770 2.967811 3.366549 3.975764 12 H 3.365097 2.216950 4.013841 4.457277 4.972302 13 C 1.553772 2.543583 2.530607 2.775502 3.492262 14 H 2.216945 3.365069 3.508847 3.759070 4.360920 15 O 3.492060 2.480266 3.482113 3.475244 4.563690 16 O 2.480282 3.492095 2.922951 2.582376 3.930355 17 C 3.385859 3.385889 3.296452 2.864021 4.368742 18 H 4.349545 4.349558 4.373141 3.855640 5.433424 19 H 3.547107 3.547169 2.973162 2.324425 3.941436 20 C 2.408209 1.517796 2.862125 3.865798 3.280024 21 H 3.446514 2.249993 3.856366 4.891020 4.131739 22 C 1.517796 2.408212 2.473789 3.437325 2.765166 23 H 2.249993 3.446516 3.291100 4.221469 3.317035 6 7 8 9 10 6 C 0.000000 7 H 1.104957 0.000000 8 H 1.103562 1.770298 0.000000 9 H 2.200376 2.525037 2.513351 0.000000 10 H 3.504500 4.196506 4.182365 4.818419 0.000000 11 C 2.530582 2.775434 3.492246 2.200811 3.513629 12 H 3.508828 3.758995 4.360916 2.514734 4.263702 13 C 2.967811 3.366511 3.975780 3.513628 2.200810 14 H 4.013830 4.457237 4.972306 4.263672 2.514740 15 O 2.922858 2.582218 3.930253 2.795416 4.357996 16 O 3.482169 3.475262 4.563752 4.358036 2.795412 17 C 3.296446 2.863973 4.368728 3.967325 3.967271 18 H 4.373124 3.855574 5.433395 4.820760 4.820731 19 H 2.973181 2.324433 3.941440 4.107943 4.107838 20 C 2.473801 3.437333 2.765215 2.202346 3.364039 21 H 3.291117 4.221489 3.317089 2.479901 4.331057 22 C 2.862141 3.865798 3.280082 3.364040 2.202349 23 H 3.856382 4.891021 4.131804 4.331055 2.479907 11 12 13 14 15 11 C 0.000000 12 H 1.106912 0.000000 13 C 1.556946 2.248539 0.000000 14 H 2.248539 2.460377 1.106913 0.000000 15 O 1.443587 2.021129 2.386591 3.129340 0.000000 16 O 2.386586 3.129295 1.443584 2.021121 2.319840 17 C 2.355918 3.111728 2.355913 3.111750 1.438525 18 H 3.147313 3.640714 3.147320 3.640760 2.055327 19 H 2.963940 3.889898 2.963920 3.889895 2.080572 20 C 2.448409 2.808019 2.843253 3.344627 3.749102 21 H 3.267780 3.357700 3.840867 4.208521 4.546999 22 C 2.843269 3.344683 2.448398 2.807971 4.143551 23 H 3.840884 4.208586 3.267766 3.357648 5.171590 16 17 18 19 20 16 O 0.000000 17 C 1.438522 0.000000 18 H 2.055322 1.100090 0.000000 19 H 2.080573 1.099361 1.860278 0.000000 20 C 4.143561 4.492461 5.455147 4.727164 0.000000 21 H 5.171596 5.450717 6.375395 5.701281 1.078320 22 C 3.749106 4.492451 5.455143 4.727143 1.342022 23 H 4.546991 5.450699 6.375387 5.701243 2.162030 21 22 23 21 H 0.000000 22 C 2.162031 0.000000 23 H 2.616651 1.078318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962087 1.1828949 1.0794485 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0505340901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000868 0.000001 0.000796 Rot= 1.000000 0.000000 -0.000175 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645246585 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000008860 0.000009908 -0.000025883 2 6 -0.000008890 -0.000009565 -0.000025317 3 6 -0.000042422 -0.000018053 0.000010233 4 1 0.000027872 0.000006563 -0.000010505 5 1 -0.000028228 0.000008321 -0.000017259 6 6 -0.000040988 0.000018391 0.000010996 7 1 0.000028962 -0.000006732 -0.000010663 8 1 -0.000028609 -0.000008755 -0.000017811 9 1 -0.000000252 -0.000007653 -0.000000915 10 1 -0.000000236 0.000007548 -0.000000968 11 6 -0.000020014 0.000000989 -0.000068818 12 1 0.000001876 -0.000000047 -0.000005454 13 6 -0.000020195 -0.000000878 -0.000068888 14 1 0.000001783 0.000000037 -0.000005452 15 8 -0.000185143 -0.000141023 -0.000152075 16 8 -0.000184271 0.000140270 -0.000150523 17 6 0.000287545 0.000000257 0.000319956 18 1 0.000182113 -0.000000004 0.000129805 19 1 0.000069854 0.000000201 -0.000162517 20 6 0.000037572 0.000035945 0.000074961 21 1 -0.000053718 -0.000035735 0.000051275 22 6 0.000037294 -0.000035072 0.000074942 23 1 -0.000053044 0.000035086 0.000050881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319956 RMS 0.000082597 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 = 0.136519159 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22596 NET REACTION COORDINATE UP TO THIS POINT = 4.85180 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815855 -1.302193 -0.020326 2 6 0 0.815333 1.302549 -0.018763 3 6 0 0.738162 -0.772781 1.435127 4 1 0 -0.173285 -1.167994 1.918457 5 1 0 1.593718 -1.160135 2.014714 6 6 0 0.737856 0.771362 1.436053 7 1 0 -0.173747 1.165632 1.919859 8 1 0 1.593259 1.158359 2.016102 9 1 0 0.840479 2.409347 -0.029562 10 1 0 0.841444 -2.408967 -0.032450 11 6 0 -0.407419 0.779146 -0.821953 12 1 0 -0.460552 1.231964 -1.830512 13 6 0 -0.407102 -0.778317 -0.822895 14 1 0 -0.460040 -1.229938 -1.832001 15 8 0 -1.656172 1.157688 -0.204013 16 8 0 -1.655708 -1.158114 -0.205430 17 6 0 -2.267150 -0.000702 0.392067 18 1 0 -3.327046 -0.000735 0.097381 19 1 0 -2.076125 -0.001325 1.475076 20 6 0 2.034095 0.671831 -0.667157 21 1 0 2.808392 1.309536 -1.062453 22 6 0 2.034365 -0.670210 -0.667960 23 1 0 2.808918 -1.307130 -1.064020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604743 0.000000 3 C 1.550695 2.535103 0.000000 4 H 2.180661 3.291469 1.104779 0.000000 5 H 2.183263 3.287206 1.103602 1.769640 0.000000 6 C 2.535104 1.550695 1.544144 2.196358 2.190440 7 H 3.291472 2.180661 2.196359 2.333626 2.922690 8 H 3.287205 2.183263 2.190440 2.922692 2.318495 9 H 3.711633 1.107136 3.504529 4.197601 4.181822 10 H 1.107136 3.711633 2.200353 2.525020 2.513241 11 C 2.543811 1.553765 2.969047 3.369869 3.976435 12 H 3.365701 2.217048 4.015012 4.460615 4.972718 13 C 1.553765 2.543812 2.531861 2.778763 3.493005 14 H 2.217047 3.365694 3.509816 3.761915 4.361194 15 O 3.492230 2.482667 3.485158 3.480320 4.566928 16 O 2.482669 3.492241 2.927545 2.590091 3.935455 17 C 3.371775 3.371787 3.273528 2.841955 4.345523 18 H 4.344108 4.344115 4.348740 3.824267 5.406874 19 H 3.505999 3.506019 2.918382 2.275632 3.886102 20 C 2.408168 1.517762 2.861109 3.865602 3.277569 21 H 3.446355 2.249805 3.854841 4.890232 4.128397 22 C 1.517762 2.408168 2.472577 3.436722 2.762415 23 H 2.249805 3.446356 3.289269 4.219960 3.313143 6 7 8 9 10 6 C 0.000000 7 H 1.104779 0.000000 8 H 1.103602 1.769640 0.000000 9 H 2.200353 2.525019 2.513243 0.000000 10 H 3.504529 4.197605 4.181819 4.818315 0.000000 11 C 2.531858 2.778760 3.493003 2.200611 3.513835 12 H 3.509813 3.761907 4.361193 2.514426 4.264341 13 C 2.969054 3.369880 3.976439 3.513835 2.200611 14 H 4.015014 4.460625 4.972716 4.264333 2.514430 15 O 2.927530 2.590073 3.935443 2.798276 4.357585 16 O 3.485182 3.480353 4.566951 4.357597 2.798271 17 C 3.273538 2.841975 4.345535 3.955182 3.955163 18 H 4.348747 3.824281 5.406883 4.815897 4.815885 19 H 2.918399 2.275667 3.886123 4.072082 4.072049 20 C 2.472577 3.436722 2.762413 2.202320 3.364013 21 H 3.289268 4.219958 3.313141 2.479744 4.330942 22 C 2.861108 3.865603 3.277565 3.364014 2.202320 23 H 3.854840 4.890233 4.128391 4.330942 2.479745 11 12 13 14 15 11 C 0.000000 12 H 1.106824 0.000000 13 C 1.557464 2.249307 0.000000 14 H 2.249307 2.461903 1.106824 0.000000 15 O 1.443789 2.020030 2.385646 3.127592 0.000000 16 O 2.385645 3.127581 1.443788 2.020028 2.315802 17 C 2.353849 3.118191 2.353847 3.118196 1.438914 18 H 3.158736 3.667847 3.158736 3.667858 2.055384 19 H 2.944496 3.880463 2.944491 3.880462 2.083030 20 C 2.448769 2.808988 2.843700 3.345788 3.750817 21 H 3.268118 3.358859 3.841344 4.209962 4.548880 22 C 2.843704 3.345805 2.448766 2.808976 4.144456 23 H 3.841349 4.209982 3.268114 3.358846 5.172230 16 17 18 19 20 16 O 0.000000 17 C 1.438912 0.000000 18 H 2.055381 1.100099 0.000000 19 H 2.083030 1.099728 1.860873 0.000000 20 C 4.144459 4.480510 5.456986 4.683611 0.000000 21 H 5.172231 5.439989 6.380096 5.658261 1.078176 22 C 3.750817 4.480506 5.456984 4.683603 1.342041 23 H 4.548875 5.439983 6.380092 5.658249 2.161975 21 22 23 21 H 0.000000 22 C 2.161975 0.000000 23 H 2.616666 1.078176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947715 1.1846617 1.0819677 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1598862465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000547 -0.000001 0.000829 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) = -0.113670894182 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006790 0.000000087 -0.000002025 2 6 -0.000006875 -0.000000102 -0.000001997 3 6 0.000005120 -0.000003628 0.000000250 4 1 -0.000005826 -0.000000165 0.000001662 5 1 -0.000000729 0.000000222 0.000000015 6 6 0.000005059 0.000003528 0.000000317 7 1 -0.000005815 0.000000133 0.000001660 8 1 -0.000000744 -0.000000236 0.000000019 9 1 -0.000000012 -0.000000551 0.000000003 10 1 0.000000000 0.000000547 -0.000000004 11 6 -0.000029242 0.000007918 -0.000013331 12 1 0.000003546 -0.000003710 0.000000012 13 6 -0.000029116 -0.000007791 -0.000013276 14 1 0.000003523 0.000003685 -0.000000010 15 8 -0.000132153 -0.000210995 0.000148260 16 8 -0.000132008 0.000210084 0.000148479 17 6 0.000006225 0.000000536 -0.000018402 18 1 0.000366465 0.000000096 0.000086631 19 1 -0.000034175 0.000000305 -0.000361820 20 6 -0.000001122 0.000001261 0.000009391 21 1 -0.000002114 -0.000001223 0.000002411 22 6 -0.000001114 -0.000001222 0.000009358 23 1 -0.000002105 0.000001221 0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366465 RMS 0.000080264 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 = 0.000000699 at pt 23 Maximum DWI gradient std dev = 0.549006913 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 5.10519 # 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 1.131051 -1.358510 0.126343 2 6 0 1.129806 1.358424 0.127520 3 6 0 0.722667 -0.771154 1.452764 4 1 0 -0.268773 -1.162184 1.756506 5 1 0 1.439741 -1.142304 2.215661 6 6 0 0.722027 0.769565 1.453483 7 1 0 -0.269786 1.159452 1.757523 8 1 0 1.438720 1.140693 2.216721 9 1 0 0.954246 2.429516 0.030039 10 1 0 0.955476 -2.429421 0.027468 11 6 0 -0.622537 0.693989 -0.986202 12 1 0 -0.332973 1.424480 -1.717504 13 6 0 -0.622405 -0.692570 -0.987291 14 1 0 -0.332215 -1.422189 -1.719124 15 8 0 -1.678284 1.165197 -0.177820 16 8 0 -1.677839 -1.165426 -0.179439 17 6 0 -2.342880 -0.000740 0.379181 18 1 0 -3.384809 -0.000582 0.032332 19 1 0 -2.199044 -0.001505 1.467185 20 6 0 2.040631 0.709541 -0.680179 21 1 0 2.629243 1.246963 -1.416993 22 6 0 2.041239 -0.708123 -0.680836 23 1 0 2.630360 -1.244317 -1.418174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716935 0.000000 3 C 1.507036 2.541089 0.000000 4 H 2.157657 3.311054 1.108205 0.000000 5 H 2.123037 3.272619 1.110838 1.769248 0.000000 6 C 2.541123 1.507055 1.540719 2.192068 2.179741 7 H 3.311076 2.157627 2.192049 2.321636 2.903525 8 H 3.272669 2.123110 2.179798 2.903545 2.282998 9 H 3.793373 1.089753 3.510280 4.168546 4.215513 10 H 1.089702 3.793174 2.198980 2.468652 2.584448 11 C 2.919860 2.180036 3.147185 3.330612 4.228108 12 H 3.645295 2.355461 3.998223 4.331709 5.020028 13 C 2.181345 2.918839 2.787340 2.806068 3.835833 14 H 2.356045 3.644092 3.405509 3.485919 4.324430 15 O 3.788665 2.831244 3.488958 3.338419 4.558004 16 O 2.832074 3.787732 2.929499 2.394444 3.931456 17 C 3.738404 3.737674 3.338218 2.747343 4.357069 18 H 4.716545 4.715687 4.413929 3.745901 5.417263 19 H 3.837818 3.837362 3.021417 2.270865 3.886180 20 C 2.398886 1.379503 2.911860 3.843714 3.489454 21 H 3.378603 2.155518 3.992910 4.926823 4.507736 22 C 1.379487 2.398909 2.508954 3.388652 2.989985 23 H 2.155575 3.378623 3.479290 4.300036 3.825277 6 7 8 9 10 6 C 0.000000 7 H 1.108218 0.000000 8 H 1.110818 1.769239 0.000000 9 H 2.198990 2.468911 2.584059 0.000000 10 H 3.510203 4.168256 4.215692 4.858938 0.000000 11 C 2.786688 2.805194 3.834976 2.555591 3.643260 12 H 3.405451 3.485691 4.324067 2.391848 4.422395 13 C 3.146858 3.329914 4.227858 3.642556 2.556579 14 H 3.997579 4.330801 5.019506 4.421559 2.392331 15 O 2.929022 2.393627 3.930667 2.927785 4.460955 16 O 3.488550 3.337587 4.557708 4.460422 2.928283 17 C 3.337836 2.746559 4.356594 4.110850 4.111124 18 H 4.413491 3.745040 5.416687 4.973206 4.973666 19 H 3.021158 2.270276 3.885839 4.233024 4.233031 20 C 2.508950 3.388633 2.990020 2.154752 3.395793 21 H 3.479225 4.299951 3.825247 2.509571 4.289960 22 C 2.911906 3.843731 3.489554 3.395832 2.154865 23 H 3.992977 4.926865 4.507854 4.289957 2.509899 11 12 13 14 15 11 C 0.000000 12 H 1.073437 0.000000 13 C 1.386560 2.258071 0.000000 14 H 2.258245 2.846670 1.073375 0.000000 15 O 1.410717 2.061000 2.285044 3.298801 0.000000 16 O 2.285160 3.298776 1.410730 2.060888 2.330624 17 C 2.303584 3.235285 2.303456 3.235147 1.453047 18 H 3.024895 3.795581 3.024790 3.795642 2.077361 19 H 2.998032 3.957007 2.997968 3.956761 2.082889 20 C 2.680738 2.687225 3.025227 3.354710 3.780254 21 H 3.326474 2.982707 3.810465 3.998235 4.482971 22 C 3.025702 3.355527 2.681261 2.687232 4.194903 23 H 3.811164 3.999177 3.327246 2.983129 5.090055 16 17 18 19 20 16 O 0.000000 17 C 1.452870 0.000000 18 H 2.077368 1.098144 0.000000 19 H 2.082724 1.097471 1.861409 0.000000 20 C 4.194432 4.565294 5.517912 4.805372 0.000000 21 H 5.089412 5.431851 6.310763 5.761034 1.085440 22 C 3.780485 4.565581 5.518263 4.805549 1.417664 23 H 4.483443 5.432319 6.311347 5.761338 2.170249 21 22 23 21 H 0.000000 22 C 2.170262 0.000000 23 H 2.491280 1.085465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8963017 1.0945068 1.0204102 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1984936042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= -0.006327 0.000000 -0.004125 Rot= 1.000000 0.000002 0.000283 -0.000002 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) = -0.643938628480E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010215007 -0.003177242 0.005032566 2 6 0.010247301 0.003231974 0.005079564 3 6 -0.000084738 0.000036581 -0.000537265 4 1 -0.000035226 -0.000035137 -0.000289654 5 1 -0.000172712 0.000069586 0.000176681 6 6 -0.000106764 -0.000041331 -0.000542331 7 1 -0.000030149 0.000038375 -0.000280817 8 1 -0.000166876 -0.000074350 0.000175020 9 1 0.000133500 0.000047428 0.000158490 10 1 0.000159303 -0.000059290 0.000160167 11 6 -0.008992827 -0.002954003 -0.007126679 12 1 0.000727695 0.000095590 0.001001469 13 6 -0.008997215 0.002911396 -0.007076901 14 1 0.000747432 -0.000091888 0.000991129 15 8 -0.000394948 0.000332790 0.000637584 16 8 -0.000341139 -0.000367807 0.000582147 17 6 -0.000784023 0.000063039 0.000492344 18 1 -0.000048864 -0.000004317 0.000038618 19 1 -0.000046061 0.000006010 0.000049330 20 6 -0.000560538 0.002812314 0.001056242 21 1 -0.000431943 -0.000173363 -0.000422046 22 6 -0.000589162 -0.002839100 0.001060251 23 1 -0.000447052 0.000172744 -0.000415908 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247301 RMS 0.002916252 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 = 0.000018822 at pt 19 Maximum DWI gradient std dev = 0.031419505 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.25767 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147388 -1.363205 0.133885 2 6 0 1.146199 1.363163 0.135106 3 6 0 0.722610 -0.771102 1.452055 4 1 0 -0.269756 -1.162608 1.751177 5 1 0 1.436289 -1.141055 2.219611 6 6 0 0.721964 0.769507 1.452777 7 1 0 -0.270707 1.159920 1.752313 8 1 0 1.435353 1.139362 2.220642 9 1 0 0.957663 2.431518 0.033306 10 1 0 0.959210 -2.431475 0.030802 11 6 0 -0.636742 0.688646 -0.997075 12 1 0 -0.318782 1.430162 -1.703718 13 6 0 -0.636586 -0.687283 -0.998112 14 1 0 -0.317814 -1.427812 -1.705381 15 8 0 -1.678879 1.165601 -0.177054 16 8 0 -1.678394 -1.165855 -0.178714 17 6 0 -2.344115 -0.000676 0.379933 18 1 0 -3.385948 -0.000627 0.032994 19 1 0 -2.199828 -0.001439 1.467817 20 6 0 2.039490 0.714183 -0.678242 21 1 0 2.621882 1.244358 -1.425155 22 6 0 2.040065 -0.712771 -0.678909 23 1 0 2.622859 -1.241764 -1.426355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726369 0.000000 3 C 1.506186 2.543398 0.000000 4 H 2.159669 3.316042 1.107944 0.000000 5 H 2.117325 3.271150 1.111460 1.769317 0.000000 6 C 2.543408 1.506207 1.540610 2.192172 2.179115 7 H 3.316092 2.159696 2.192186 2.322528 2.902876 8 H 3.271135 2.117346 2.179129 2.902906 2.280418 9 H 3.800794 1.089629 3.510680 4.168378 4.215719 10 H 1.089605 3.800674 2.198359 2.465780 2.585280 11 C 2.944874 2.217135 3.158630 3.333873 4.241737 12 H 3.650937 2.352006 3.986097 4.319856 5.008387 13 C 2.218299 2.943949 2.803169 2.814087 3.854407 14 H 2.352422 3.649695 3.388680 3.467050 4.308673 15 O 3.805172 2.849130 3.488834 3.335305 4.557295 16 O 2.849862 3.804305 2.929174 2.389300 3.931136 17 C 3.756011 3.755301 3.338833 2.744697 4.356183 18 H 4.734758 4.733995 4.414478 3.743395 5.416257 19 H 3.851965 3.851512 3.022130 2.270195 3.883975 20 C 2.402278 1.371379 2.911772 3.841489 3.493324 21 H 3.376999 2.150853 3.993452 4.923833 4.514437 22 C 1.371339 2.402316 2.506013 3.382742 2.991553 23 H 2.150840 3.377031 3.481052 4.297697 3.835513 6 7 8 9 10 6 C 0.000000 7 H 1.107945 0.000000 8 H 1.111455 1.769292 0.000000 9 H 2.198347 2.465936 2.585012 0.000000 10 H 3.510639 4.168263 4.215803 4.862994 0.000000 11 C 2.802570 2.813400 3.853625 2.577095 3.652225 12 H 3.388669 3.466914 4.308382 2.376821 4.421998 13 C 3.158283 3.333296 4.241455 3.651352 2.578262 14 H 3.985387 4.319054 5.007757 4.420894 2.377490 15 O 2.928701 2.388606 3.930404 2.932260 4.465610 16 O 3.488425 3.334618 4.557012 4.464845 2.933027 17 C 3.338416 2.743981 4.355718 4.115514 4.116143 18 H 4.414050 3.742680 5.415748 4.978181 4.978898 19 H 3.021829 2.269625 3.883647 4.236372 4.236698 20 C 2.506028 3.382794 2.991536 2.150788 3.400723 21 H 3.481043 4.297732 3.835454 2.511191 4.289060 22 C 2.911808 3.841547 3.493347 3.400794 2.150786 23 H 3.993497 4.923896 4.514479 4.289113 2.511264 11 12 13 14 15 11 C 0.000000 12 H 1.072515 0.000000 13 C 1.375929 2.254430 0.000000 14 H 2.254508 2.857975 1.072487 0.000000 15 O 1.409245 2.061689 2.278967 3.303646 0.000000 16 O 2.279019 3.303556 1.409187 2.061677 2.331456 17 C 2.299225 3.238961 2.299150 3.239004 1.453607 18 H 3.015671 3.804055 3.015570 3.804241 2.078050 19 H 2.999191 3.955559 2.999151 3.955464 2.083019 20 C 2.695279 2.669396 3.037731 3.346647 3.779053 21 H 3.333271 2.959666 3.811983 3.982566 4.478895 22 C 3.038174 3.347620 2.695738 2.669181 4.196509 23 H 3.812580 3.983638 3.333891 2.959735 5.085383 16 17 18 19 20 16 O 0.000000 17 C 1.453586 0.000000 18 H 2.078055 1.098081 0.000000 19 H 2.082984 1.097411 1.861612 0.000000 20 C 4.196038 4.565824 5.518350 4.805153 0.000000 21 H 5.084792 5.428588 6.306362 5.759355 1.085423 22 C 3.779209 4.566099 5.518657 4.805322 1.426955 23 H 4.479191 5.428979 6.306813 5.759596 2.173873 21 22 23 21 H 0.000000 22 C 2.173879 0.000000 23 H 2.486123 1.085430 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911519 1.0906092 1.0170536 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9590177337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000118 -0.000001 0.000187 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) = -0.888575486340E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-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 0.015954667 -0.005037259 0.008022844 2 6 0.015988503 0.005050324 0.008045972 3 6 0.000116321 0.000016379 -0.000616306 4 1 -0.000076937 -0.000037804 -0.000503419 5 1 -0.000337329 0.000125358 0.000384397 6 6 0.000125044 -0.000018486 -0.000612623 7 1 -0.000075175 0.000039411 -0.000501057 8 1 -0.000334609 -0.000128062 0.000384411 9 1 0.000406780 0.000189838 0.000337704 10 1 0.000413279 -0.000192714 0.000340379 11 6 -0.014188846 -0.004028721 -0.011241568 12 1 0.001042507 0.000272815 0.001239466 13 6 -0.014156304 0.004013624 -0.011215883 14 1 0.001044691 -0.000272268 0.001239808 15 8 -0.000949480 0.000497341 0.001057787 16 8 -0.000940533 -0.000505280 0.001048945 17 6 -0.001356255 0.000011854 0.000802453 18 1 -0.000099983 -0.000000727 0.000056933 19 1 -0.000062755 0.000001155 0.000048684 20 6 -0.000614895 0.003801969 0.001506438 21 1 -0.000635128 -0.000239268 -0.000659267 22 6 -0.000625109 -0.003798214 0.001494216 23 1 -0.000638453 0.000238737 -0.000660313 ------------------------------------------------------------------- Cartesian Forces: Max 0.015988503 RMS 0.004548062 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 = 0.000016934 at pt 45 Maximum DWI gradient std dev = 0.018612731 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.51530 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163558 -1.368247 0.141969 2 6 0 1.162400 1.368215 0.143213 3 6 0 0.722869 -0.771103 1.451556 4 1 0 -0.270922 -1.162946 1.744818 5 1 0 1.431882 -1.139531 2.224944 6 6 0 0.722233 0.769506 1.452281 7 1 0 -0.271854 1.160275 1.745973 8 1 0 1.430971 1.137809 2.225978 9 1 0 0.963763 2.434307 0.037975 10 1 0 0.965366 -2.434282 0.035494 11 6 0 -0.651145 0.684536 -1.008423 12 1 0 -0.306553 1.435101 -1.691499 13 6 0 -0.650958 -0.683182 -1.009435 14 1 0 -0.305573 -1.432751 -1.693167 15 8 0 -1.679749 1.165986 -0.176227 16 8 0 -1.679261 -1.166244 -0.177890 17 6 0 -2.345541 -0.000670 0.380752 18 1 0 -3.387295 -0.000633 0.033718 19 1 0 -2.200657 -0.001430 1.468459 20 6 0 2.038923 0.717927 -0.676724 21 1 0 2.614711 1.241807 -1.433193 22 6 0 2.039489 -0.716512 -0.677402 23 1 0 2.615660 -1.239214 -1.434403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736463 0.000000 3 C 1.505260 2.545905 0.000000 4 H 2.160789 3.320592 1.107775 0.000000 5 H 2.112604 3.270324 1.112012 1.769354 0.000000 6 C 2.545913 1.505277 1.540609 2.192329 2.178310 7 H 3.320642 2.160824 2.192345 2.323222 2.901937 8 H 3.270309 2.112611 2.178321 2.901970 2.277341 9 H 3.809220 1.089534 3.511538 4.168693 4.215957 10 H 1.089516 3.809122 2.197771 2.463025 2.586060 11 C 2.971610 2.254469 3.171481 3.337379 4.256864 12 H 3.658086 2.351269 3.975656 4.308062 4.998942 13 C 2.255552 2.970706 2.819859 2.821438 3.873975 14 H 2.351645 3.656864 3.374130 3.448730 4.296083 15 O 3.822039 2.867185 3.489207 3.331537 4.556675 16 O 2.867880 3.821208 2.929412 2.383325 3.931099 17 C 3.773734 3.773052 3.339959 2.741461 4.355109 18 H 4.753142 4.752416 4.415579 3.740403 5.415075 19 H 3.865969 3.865535 3.023192 2.269223 3.881094 20 C 2.405960 1.365088 2.911835 3.838872 3.498332 21 H 3.376295 2.147148 3.994077 4.920313 4.522370 22 C 1.365058 2.405989 2.503783 3.377049 2.995287 23 H 2.147137 3.376319 3.482893 4.294837 3.847348 6 7 8 9 10 6 C 0.000000 7 H 1.107775 0.000000 8 H 1.112009 1.769328 0.000000 9 H 2.197763 2.463162 2.585836 0.000000 10 H 3.511503 4.168608 4.216022 4.868590 0.000000 11 C 2.819300 2.820795 3.873243 2.600880 3.664682 12 H 3.374132 3.448615 4.295811 2.367107 4.424071 13 C 3.171119 3.336813 4.256563 3.663759 2.602062 14 H 3.974942 4.307274 4.998306 4.422918 2.367831 15 O 2.928951 2.382657 3.930390 2.939843 4.472515 16 O 3.488805 3.330876 4.556401 4.471705 2.940664 17 C 3.339548 2.740766 4.354657 4.122875 4.123564 18 H 4.415162 3.739719 5.414586 4.986046 4.986814 19 H 3.022894 2.268668 3.880776 4.241775 4.242153 20 C 2.503796 3.377103 2.995260 2.147726 3.405319 21 H 3.482887 4.294881 3.847283 2.512374 4.288474 22 C 2.911866 3.838930 3.498344 3.405380 2.147718 23 H 3.994116 4.920374 4.522402 4.288522 2.512420 11 12 13 14 15 11 C 0.000000 12 H 1.071767 0.000000 13 C 1.367718 2.251877 0.000000 14 H 2.251932 2.867853 1.071744 0.000000 15 O 1.407967 2.062557 2.274218 3.308006 0.000000 16 O 2.274245 3.307920 1.407914 2.062549 2.332231 17 C 2.295712 3.242396 2.295660 3.242448 1.454163 18 H 3.006997 3.811650 3.006922 3.811837 2.078651 19 H 3.001080 3.954313 3.001052 3.954227 2.083074 20 C 2.710646 2.654310 3.051108 3.339945 3.778859 21 H 3.340180 2.939025 3.814414 3.968490 4.475277 22 C 3.051561 3.340920 2.711063 2.654072 4.198537 23 H 3.815008 3.969558 3.340743 2.939051 5.081194 16 17 18 19 20 16 O 0.000000 17 C 1.454158 0.000000 18 H 2.078655 1.098037 0.000000 19 H 2.083054 1.097314 1.861879 0.000000 20 C 4.198074 4.567073 5.519501 4.805551 0.000000 21 H 5.080620 5.425703 6.302346 5.757864 1.085463 22 C 3.779004 4.567342 5.519797 4.805716 1.434439 23 H 4.475544 5.426076 6.302772 5.758093 2.176489 21 22 23 21 H 0.000000 22 C 2.176492 0.000000 23 H 2.481022 1.085468 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852556 1.0862209 1.0133464 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6695345178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000105 0.000000 0.000194 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120662929361E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.65D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018418150 -0.006105964 0.009768626 2 6 0.018451813 0.006116814 0.009795386 3 6 0.000533971 -0.000044636 -0.000447226 4 1 -0.000111574 -0.000028412 -0.000688269 5 1 -0.000490975 0.000167056 0.000582525 6 6 0.000545259 0.000043278 -0.000442971 7 1 -0.000109818 0.000030103 -0.000686978 8 1 -0.000488861 -0.000169984 0.000582931 9 1 0.000742533 0.000312545 0.000542328 10 1 0.000746972 -0.000313937 0.000544088 11 6 -0.016653457 -0.003585181 -0.013504676 12 1 0.000995508 0.000299941 0.001204589 13 6 -0.016618160 0.003577898 -0.013477183 14 1 0.000995976 -0.000300460 0.001203856 15 8 -0.001591167 0.000580007 0.001315386 16 8 -0.001587425 -0.000586885 0.001314164 17 6 -0.001783168 0.000004485 0.001013027 18 1 -0.000139488 -0.000000483 0.000075921 19 1 -0.000092175 0.000000719 0.000064717 20 6 -0.000180266 0.003605817 0.001373032 21 1 -0.000695422 -0.000260109 -0.000747501 22 6 -0.000190422 -0.003602702 0.001362324 23 1 -0.000697803 0.000260089 -0.000748098 ------------------------------------------------------------------- Cartesian Forces: Max 0.018451813 RMS 0.005308616 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 = 0.000011144 at pt 45 Maximum DWI gradient std dev = 0.010325131 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.77294 # 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 1.179525 -1.373495 0.150448 2 6 0 1.178394 1.373471 0.151715 3 6 0 0.723491 -0.771157 1.451297 4 1 0 -0.272283 -1.163134 1.737328 5 1 0 1.426447 -1.137832 2.231668 6 6 0 0.722865 0.769559 1.452026 7 1 0 -0.273198 1.160480 1.738492 8 1 0 1.425555 1.136080 2.232708 9 1 0 0.972767 2.437912 0.044258 10 1 0 0.974407 -2.437897 0.041791 11 6 0 -0.665620 0.681501 -1.020150 12 1 0 -0.296936 1.439242 -1.681312 13 6 0 -0.665403 -0.680152 -1.021138 14 1 0 -0.295957 -1.436894 -1.682988 15 8 0 -1.680941 1.166360 -0.175360 16 8 0 -1.680451 -1.166622 -0.177023 17 6 0 -2.347157 -0.000668 0.381646 18 1 0 -3.388869 -0.000638 0.034563 19 1 0 -2.201692 -0.001424 1.469176 20 6 0 2.038856 0.720881 -0.675579 21 1 0 2.607954 1.239371 -1.440896 22 6 0 2.039415 -0.719464 -0.676265 23 1 0 2.608882 -1.236777 -1.442110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746967 0.000000 3 C 1.504322 2.548584 0.000000 4 H 2.161062 3.324605 1.107712 0.000000 5 H 2.109025 3.270227 1.112465 1.769377 0.000000 6 C 2.548592 1.504336 1.540716 2.192491 2.177386 7 H 3.324653 2.161099 2.192508 2.323614 2.900733 8 H 3.270214 2.109022 2.177395 2.900765 2.273912 9 H 3.818487 1.089432 3.512836 4.169432 4.216223 10 H 1.089418 3.818406 2.197200 2.460509 2.586517 11 C 2.999644 2.291828 3.185576 3.340820 4.273293 12 H 3.666983 2.353914 3.967413 4.296517 4.992271 13 C 2.292836 2.998757 2.837295 2.827888 3.894362 14 H 2.354263 3.665788 3.362472 3.431336 4.287266 15 O 3.839177 2.885424 3.490169 3.327046 4.556199 16 O 2.886086 3.838377 2.930316 2.376486 3.931340 17 C 3.791515 3.790862 3.341659 2.737572 4.353827 18 H 4.771623 4.770932 4.417277 3.736832 5.413664 19 H 3.879980 3.879564 3.024814 2.268059 3.877655 20 C 2.409809 1.360398 2.912038 3.835753 3.504561 21 H 3.376367 2.144303 3.994772 4.916188 4.531532 22 C 1.360376 2.409831 2.502169 3.371383 3.001140 23 H 2.144294 3.376385 3.484725 4.291313 3.860647 6 7 8 9 10 6 C 0.000000 7 H 1.107711 0.000000 8 H 1.112464 1.769352 0.000000 9 H 2.197194 2.460628 2.586329 0.000000 10 H 3.512806 4.169368 4.216273 4.875810 0.000000 11 C 2.836776 2.827282 3.893679 2.627214 3.680768 12 H 3.362480 3.431229 4.287007 2.363700 4.429176 13 C 3.185198 3.340256 4.272975 3.679809 2.628396 14 H 3.966704 4.295741 4.991640 4.427997 2.364466 15 O 2.929867 2.375838 3.930652 2.950803 4.482042 16 O 3.489774 3.326404 4.555932 4.481205 2.951659 17 C 3.341257 2.736896 4.353387 4.133085 4.133809 18 H 4.416873 3.736171 5.413192 4.997048 4.997847 19 H 3.024523 2.267518 3.877346 4.249463 4.249875 20 C 2.502180 3.371436 3.001109 2.145438 3.409626 21 H 3.484721 4.291360 3.860583 2.513169 4.288256 22 C 2.912064 3.835808 3.504567 3.409679 2.145427 23 H 3.994805 4.916244 4.531556 4.288299 2.513197 11 12 13 14 15 11 C 0.000000 12 H 1.071090 0.000000 13 C 1.361654 2.250206 0.000000 14 H 2.250245 2.876136 1.071071 0.000000 15 O 1.406995 2.063450 2.270741 3.311805 0.000000 16 O 2.270750 3.311726 1.406949 2.063444 2.332983 17 C 2.293023 3.245387 2.292989 3.245440 1.454666 18 H 2.998970 3.818053 2.998919 3.818235 2.079175 19 H 3.003772 3.953376 3.003751 3.953294 2.083123 20 C 2.726622 2.642625 3.065179 3.334999 3.779625 21 H 3.347317 2.921666 3.817805 3.956476 4.472308 22 C 3.065644 3.335965 2.726998 2.642377 4.200986 23 H 3.818404 3.957534 3.347834 2.921671 5.077628 16 17 18 19 20 16 O 0.000000 17 C 1.454668 0.000000 18 H 2.079178 1.098013 0.000000 19 H 2.083111 1.097216 1.862124 0.000000 20 C 4.200533 4.568968 5.521331 4.806656 0.000000 21 H 5.077066 5.423328 6.298928 5.756803 1.085548 22 C 3.779761 4.569229 5.521617 4.806816 1.440346 23 H 4.472555 5.423687 6.299336 5.757022 2.178285 21 22 23 21 H 0.000000 22 C 2.178287 0.000000 23 H 2.476149 1.085553 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787013 1.0813698 1.0093211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3319764167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.155476699597E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019072516 -0.006449812 0.010509132 2 6 0.019104650 0.006459491 0.010536271 3 6 0.000997808 -0.000107283 -0.000149979 4 1 -0.000132587 -0.000009555 -0.000828170 5 1 -0.000617782 0.000185079 0.000739150 6 6 0.001010409 0.000106195 -0.000144989 7 1 -0.000130949 0.000011356 -0.000827436 8 1 -0.000616019 -0.000188149 0.000739907 9 1 0.001073550 0.000410701 0.000728188 10 1 0.001076466 -0.000411718 0.000729133 11 6 -0.017444661 -0.002740513 -0.014434835 12 1 0.000773928 0.000268329 0.001001824 13 6 -0.017410685 0.002738158 -0.014408094 14 1 0.000773343 -0.000268896 0.001000828 15 8 -0.002176677 0.000569301 0.001399672 16 8 -0.002174940 -0.000576398 0.001403017 17 6 -0.002079414 0.000000630 0.001133647 18 1 -0.000170424 -0.000000421 0.000093616 19 1 -0.000115773 0.000000502 0.000074966 20 6 0.000275260 0.002988531 0.001097461 21 1 -0.000675811 -0.000253071 -0.000740578 22 6 0.000265387 -0.002985664 0.001088173 23 1 -0.000677596 0.000253208 -0.000740903 ------------------------------------------------------------------- Cartesian Forces: Max 0.019104650 RMS 0.005551671 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207634 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03060 # 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 1.195309 -1.378752 0.159148 2 6 0 1.194204 1.378737 0.160437 3 6 0 0.724481 -0.771255 1.451303 4 1 0 -0.273787 -1.163129 1.728773 5 1 0 1.420027 -1.136104 2.239618 6 6 0 0.723866 0.769656 1.452036 7 1 0 -0.274686 1.160492 1.729943 8 1 0 1.419152 1.134321 2.240666 9 1 0 0.984718 2.442238 0.052135 10 1 0 0.986383 -2.442232 0.049674 11 6 0 -0.680083 0.679302 -1.032107 12 1 0 -0.290133 1.442599 -1.673417 13 6 0 -0.679839 -0.677954 -1.033074 14 1 0 -0.289163 -1.440253 -1.675103 15 8 0 -1.682448 1.166698 -0.174501 16 8 0 -1.681957 -1.166965 -0.176160 17 6 0 -2.348954 -0.000668 0.382600 18 1 0 -3.390681 -0.000642 0.035568 19 1 0 -2.202905 -0.001419 1.469954 20 6 0 2.039163 0.723189 -0.674716 21 1 0 2.601705 1.237094 -1.448103 22 6 0 2.039714 -0.721770 -0.675410 23 1 0 2.602617 -1.234498 -1.449319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.757490 0.000000 3 C 1.503462 2.551360 0.000000 4 H 2.160662 3.328026 1.107742 0.000000 5 H 2.106593 3.270844 1.112808 1.769378 0.000000 6 C 2.551368 1.503471 1.540911 2.192613 2.176430 7 H 3.328070 2.160698 2.192629 2.323622 2.899341 8 H 3.270835 2.106584 2.176438 2.899371 2.270426 9 H 3.828286 1.089334 3.514532 4.170566 4.216529 10 H 1.089323 3.828219 2.196661 2.458354 2.586479 11 C 3.028493 2.329017 3.200663 3.343963 4.290729 12 H 3.677615 2.360160 3.961624 4.285438 4.988607 13 C 2.329956 3.027620 2.855337 2.833385 3.915336 14 H 2.360491 3.676451 3.354019 3.415173 4.282392 15 O 3.856439 2.903837 3.491734 3.321877 4.555900 16 O 2.904470 3.855671 2.931922 2.368909 3.931825 17 C 3.809311 3.808685 3.343940 2.733096 4.352350 18 H 4.790174 4.789515 4.419583 3.732740 5.412027 19 H 3.893985 3.893587 3.026976 2.266728 3.873697 20 C 2.413623 1.356900 2.912337 3.832061 3.511929 21 H 3.376959 2.142083 3.995496 4.911421 4.541775 22 C 1.356883 2.413639 2.501038 3.365587 3.008833 23 H 2.142076 3.376972 3.486488 4.287081 3.875108 6 7 8 9 10 6 C 0.000000 7 H 1.107742 0.000000 8 H 1.112808 1.769353 0.000000 9 H 2.196656 2.458457 2.586320 0.000000 10 H 3.514507 4.170518 4.216571 4.884471 0.000000 11 C 2.854856 2.832810 3.914700 2.656141 3.700180 12 H 3.354028 3.415067 4.282142 2.366865 4.437392 13 C 3.200271 3.343396 4.290394 3.699193 2.657314 14 H 3.960924 4.284673 4.987988 4.436199 2.367664 15 O 2.931486 2.368278 3.931158 2.965154 4.494139 16 O 3.491348 3.321250 4.555639 4.493286 2.966031 17 C 3.343548 2.732437 4.351923 4.146127 4.146871 18 H 4.419190 3.732100 5.411571 5.011193 5.012011 19 H 3.026692 2.266200 3.873397 4.259415 4.259849 20 C 2.501047 3.365637 3.008803 2.143664 3.413646 21 H 3.486486 4.287128 3.875050 2.513510 4.288361 22 C 2.912358 3.832111 3.511933 3.413690 2.143652 23 H 3.995523 4.911472 4.541794 4.288397 2.513527 11 12 13 14 15 11 C 0.000000 12 H 1.070495 0.000000 13 C 1.357256 2.249145 0.000000 14 H 2.249172 2.882852 1.070481 0.000000 15 O 1.406335 2.064318 2.268284 3.315003 0.000000 16 O 2.268281 3.314932 1.406297 2.064313 2.333664 17 C 2.291045 3.247917 2.291024 3.247966 1.455107 18 H 2.991589 3.823215 2.991557 3.823388 2.079633 19 H 3.007105 3.952804 3.007088 3.952725 2.083172 20 C 2.742982 2.634497 3.079707 3.332020 3.781177 21 H 3.354745 2.907873 3.822066 3.946750 4.470009 22 C 3.080183 3.332971 2.743321 2.634249 4.203773 23 H 3.822671 3.947793 3.355223 2.907870 5.074711 16 17 18 19 20 16 O 0.000000 17 C 1.455111 0.000000 18 H 2.079634 1.098011 0.000000 19 H 2.083165 1.097118 1.862331 0.000000 20 C 4.203329 4.571373 5.523735 4.808306 0.000000 21 H 5.074160 5.421490 6.296187 5.756149 1.085670 22 C 3.781306 4.571627 5.524012 4.808461 1.444959 23 H 4.470243 5.421837 6.296580 5.756360 2.179456 21 22 23 21 H 0.000000 22 C 2.179458 0.000000 23 H 2.471592 1.085673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716974 1.0761196 1.0050489 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9551177683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190840416003E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-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=6.10D-09 Max=5.36D-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 0.018759366 -0.006278507 0.010574220 2 6 0.018788970 0.006287240 0.010600166 3 6 0.001426510 -0.000153178 0.000181661 4 1 -0.000139517 0.000013336 -0.000923014 5 1 -0.000710420 0.000179475 0.000841454 6 6 0.001439580 0.000152249 0.000187303 7 1 -0.000137947 -0.000011463 -0.000922563 8 1 -0.000708900 -0.000182663 0.000842414 9 1 0.001357767 0.000475676 0.000878508 10 1 0.001359627 -0.000476360 0.000878807 11 6 -0.017273316 -0.001949298 -0.014484405 12 1 0.000490974 0.000214524 0.000733503 13 6 -0.017243091 0.001950263 -0.014459671 14 1 0.000489969 -0.000215029 0.000732405 15 8 -0.002650595 0.000487294 0.001332957 16 8 -0.002649133 -0.000494881 0.001339096 17 6 -0.002270883 -0.000001257 0.001184037 18 1 -0.000193952 -0.000000435 0.000110888 19 1 -0.000130879 0.000000396 0.000080061 20 6 0.000616401 0.002324540 0.000830230 21 1 -0.000612945 -0.000230719 -0.000680122 22 6 0.000606775 -0.002322068 0.000822350 23 1 -0.000614361 0.000230864 -0.000680286 ------------------------------------------------------------------- Cartesian Forces: Max 0.018788970 RMS 0.005497634 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232083 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28827 # 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 1.210939 -1.383862 0.167944 2 6 0 1.209859 1.383854 0.169254 3 6 0 0.725834 -0.771383 1.451580 4 1 0 -0.275362 -1.162910 1.719258 5 1 0 1.412725 -1.134495 2.248565 6 6 0 0.725230 0.769783 1.452318 7 1 0 -0.276245 1.160292 1.720432 8 1 0 1.411864 1.132680 2.249623 9 1 0 0.999512 2.447152 0.061525 10 1 0 1.001191 -2.447152 0.059065 11 6 0 -0.694486 0.677717 -1.044156 12 1 0 -0.286145 1.445231 -1.667895 13 6 0 -0.694219 -0.676367 -1.045103 14 1 0 -0.285186 -1.442887 -1.669591 15 8 0 -1.684255 1.166976 -0.173701 16 8 0 -1.683763 -1.167248 -0.175356 17 6 0 -2.350924 -0.000669 0.383600 18 1 0 -3.392737 -0.000646 0.036770 19 1 0 -2.204254 -0.001416 1.470775 20 6 0 2.039737 0.724986 -0.674064 21 1 0 2.596040 1.235007 -1.454705 22 6 0 2.040280 -0.723565 -0.674765 23 1 0 2.596939 -1.232409 -1.455923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.767717 0.000000 3 C 1.502724 2.554151 0.000000 4 H 2.159742 3.330825 1.107852 0.000000 5 H 2.105204 3.272120 1.113039 1.769353 0.000000 6 C 2.554157 1.502731 1.541167 2.192656 2.175531 7 H 3.330865 2.159777 2.192672 2.323202 2.897860 8 H 3.272116 2.105191 2.175538 2.897887 2.267176 9 H 3.838320 1.089245 3.516550 4.172041 4.216882 10 H 1.089236 3.838267 2.196160 2.456645 2.585796 11 C 3.057768 2.365908 3.216504 3.346644 4.308882 12 H 3.689896 2.370002 3.958358 4.274964 4.987965 13 C 2.366783 3.056908 2.873848 2.837931 3.936666 14 H 2.370319 3.688763 3.348848 3.400409 4.281350 15 O 3.873712 2.922421 3.493895 3.316119 4.555813 16 O 2.923025 3.872973 2.934243 2.360757 3.932519 17 C 3.827087 3.826489 3.346792 2.728139 4.350713 18 H 4.808777 4.808147 4.422482 3.728224 5.410186 19 H 3.907951 3.907569 3.029626 2.265268 3.869285 20 C 2.417256 1.354250 2.912701 3.827770 3.520309 21 H 3.377864 2.140303 3.996218 4.906016 4.552909 22 C 1.354236 2.417267 2.500279 3.359548 3.018037 23 H 2.140298 3.377873 3.488144 4.282139 3.890396 6 7 8 9 10 6 C 0.000000 7 H 1.107851 0.000000 8 H 1.113040 1.769327 0.000000 9 H 2.196157 2.456733 2.585662 0.000000 10 H 3.516530 4.172006 4.216918 4.894305 0.000000 11 C 2.873404 2.837385 3.936075 2.687575 3.722529 12 H 3.348855 3.400301 4.281106 2.376478 4.448625 13 C 3.216099 3.346073 4.308533 3.721522 2.688732 14 H 3.957671 4.274211 4.987360 4.447428 2.377302 15 O 2.933823 2.360143 3.931874 2.982748 4.508627 16 O 3.493517 3.315503 4.555557 4.507767 2.983636 17 C 3.346412 2.727497 4.350298 4.161848 4.162604 18 H 4.422102 3.727602 5.409745 5.028338 5.029164 19 H 3.029351 2.264754 3.868991 4.271485 4.271935 20 C 2.500288 3.359595 3.018011 2.142199 3.417385 21 H 3.488144 4.282184 3.890346 2.513394 4.288745 22 C 2.912718 3.827816 3.520312 3.417421 2.142187 23 H 3.996240 4.906061 4.552924 4.288775 2.513404 11 12 13 14 15 11 C 0.000000 12 H 1.069985 0.000000 13 C 1.354085 2.248460 0.000000 14 H 2.248479 2.888118 1.069974 0.000000 15 O 1.405954 2.065127 2.266589 3.317599 0.000000 16 O 2.266579 3.317537 1.405923 2.065122 2.334225 17 C 2.289647 3.250011 2.289635 3.250055 1.455482 18 H 2.984818 3.827187 2.984803 3.827349 2.080037 19 H 3.010897 3.952616 3.010882 3.952539 2.083229 20 C 2.759562 2.629863 3.094508 3.331068 3.783363 21 H 3.362541 2.897694 3.827130 3.939384 4.468391 22 C 3.094994 3.332001 2.759867 2.629619 4.206824 23 H 3.827743 3.940414 3.362986 2.897689 5.072451 16 17 18 19 20 16 O 0.000000 17 C 1.455487 0.000000 18 H 2.080037 1.098029 0.000000 19 H 2.083225 1.097024 1.862488 0.000000 20 C 4.206389 4.574181 5.526627 4.810349 0.000000 21 H 5.071910 5.420213 6.294187 5.755866 1.085815 22 C 3.783485 4.574427 5.526895 4.810500 1.448551 23 H 4.468613 5.420551 6.294569 5.756072 2.180177 21 22 23 21 H 0.000000 22 C 2.180178 0.000000 23 H 2.467416 1.085818 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644392 1.0705327 1.0005902 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5478485789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.225391299967E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-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=3.02D-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 0.017940778 -0.005788287 0.010229821 2 6 0.017967377 0.005796043 0.010253596 3 6 0.001782879 -0.000176726 0.000491466 4 1 -0.000133457 0.000035919 -0.000976391 5 1 -0.000767267 0.000156192 0.000890823 6 6 0.001795963 0.000175920 0.000497568 7 1 -0.000131939 -0.000034012 -0.000976063 8 1 -0.000765903 -0.000159418 0.000891875 9 1 0.001575339 0.000507010 0.000987747 10 1 0.001576404 -0.000507409 0.000987561 11 6 -0.016574519 -0.001340838 -0.013972654 12 1 0.000213656 0.000159128 0.000461736 13 6 -0.016549071 0.001343951 -0.013950767 14 1 0.000212545 -0.000159527 0.000460681 15 8 -0.003004357 0.000361115 0.001149712 16 8 -0.003002386 -0.000368979 0.001157676 17 6 -0.002381131 -0.000002149 0.001182482 18 1 -0.000211065 -0.000000470 0.000127514 19 1 -0.000136588 0.000000334 0.000080668 20 6 0.000831268 0.001752224 0.000610468 21 1 -0.000529713 -0.000200946 -0.000594581 22 6 0.000822067 -0.001750134 0.000603733 23 1 -0.000530881 0.000201058 -0.000594672 ------------------------------------------------------------------- Cartesian Forces: Max 0.017967377 RMS 0.005276492 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938397 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54596 # 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 1.226439 -1.388708 0.176757 2 6 0 1.225381 1.388706 0.178087 3 6 0 0.727533 -0.771527 1.452121 4 1 0 -0.276927 -1.162474 1.708918 5 1 0 1.404679 -1.133122 2.258260 6 6 0 0.726940 0.769926 1.452865 7 1 0 -0.277795 1.159877 1.710096 8 1 0 1.403832 1.131273 2.259329 9 1 0 1.016934 2.452497 0.072308 10 1 0 1.018621 -2.452501 0.069845 11 6 0 -0.708806 0.676571 -1.056174 12 1 0 -0.284815 1.447228 -1.664674 13 6 0 -0.708518 -0.675218 -1.057103 14 1 0 -0.283869 -1.444885 -1.666381 15 8 0 -1.686348 1.167177 -0.173014 16 8 0 -1.685855 -1.167454 -0.174663 17 6 0 -2.353059 -0.000672 0.384631 18 1 0 -3.395040 -0.000652 0.038200 19 1 0 -2.205682 -0.001412 1.471620 20 6 0 2.040503 0.726386 -0.673574 21 1 0 2.591009 1.233132 -1.460647 22 6 0 2.041038 -0.724964 -0.674280 23 1 0 2.591896 -1.230533 -1.461865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.777415 0.000000 3 C 1.502123 2.556877 0.000000 4 H 2.158427 3.333001 1.108027 0.000000 5 H 2.104696 3.273971 1.113166 1.769304 0.000000 6 C 2.556883 1.502128 1.541454 2.192598 2.174761 7 H 3.333037 2.158460 2.192614 2.322351 2.896385 8 H 3.273970 2.104682 2.174768 2.896408 2.264396 9 H 3.848332 1.089170 3.518802 4.173798 4.217274 10 H 1.089162 3.848290 2.195698 2.455437 2.584368 11 C 3.087178 2.402419 3.232893 3.348782 4.327503 12 H 3.703687 2.383251 3.957541 4.265177 4.990191 13 C 2.403236 3.086331 2.892702 2.841578 3.958145 14 H 2.383557 3.702585 3.346849 3.387100 4.283829 15 O 3.890915 2.941175 3.496635 3.309896 4.555976 16 O 2.941752 3.890203 2.937282 2.352229 3.933407 17 C 3.844823 3.844250 3.350194 2.722838 4.348968 18 H 4.827419 4.826818 4.425950 3.723407 5.408184 19 H 3.921825 3.921460 3.032689 2.263729 3.864488 20 C 2.420617 1.352190 2.913111 3.822898 3.529546 21 H 3.378933 2.138830 3.996926 4.900013 4.564735 22 C 1.352180 2.420625 2.499809 3.353209 3.028421 23 H 2.138826 3.378939 3.489678 4.276523 3.906188 6 7 8 9 10 6 C 0.000000 7 H 1.108026 0.000000 8 H 1.113166 1.769278 0.000000 9 H 2.195695 2.455512 2.584257 0.000000 10 H 3.518786 4.173774 4.217305 4.904999 0.000000 11 C 2.892293 2.841057 3.957595 2.721317 3.747400 12 H 3.346854 3.386989 4.283592 2.392117 4.462666 13 C 3.232479 3.348206 4.327142 3.746379 2.722454 14 H 3.956869 4.264436 4.989602 4.461470 2.392958 15 O 2.936878 2.351633 3.932785 3.003326 4.525252 16 O 3.496265 3.309292 4.555725 4.524390 3.004217 17 C 3.349827 2.722214 4.348565 4.180004 4.180763 18 H 4.425584 3.722806 5.407758 5.048229 5.049057 19 H 3.032423 2.263230 3.864201 4.285440 4.285900 20 C 2.499817 3.353252 3.028400 2.140909 3.420854 21 H 3.489679 4.276565 3.906147 2.512870 4.289370 22 C 2.913124 3.822938 3.529548 3.420883 2.140898 23 H 3.996943 4.900054 4.564747 4.289395 2.512874 11 12 13 14 15 11 C 0.000000 12 H 1.069557 0.000000 13 C 1.351788 2.247986 0.000000 14 H 2.247999 2.892114 1.069549 0.000000 15 O 1.405794 2.065859 2.265432 3.319633 0.000000 16 O 2.265417 3.319579 1.405768 2.065854 2.334632 17 C 2.288699 3.251722 2.288694 3.251761 1.455795 18 H 2.978614 3.830096 2.978612 3.830248 2.080400 19 H 3.014970 3.952800 3.014955 3.952724 2.083297 20 C 2.776250 2.628497 3.109454 3.332085 3.786064 21 H 3.370776 2.890991 3.832952 3.934339 4.467453 22 C 3.109949 3.333000 2.776524 2.628258 4.210091 23 H 3.833571 3.935354 3.371194 2.890986 5.070851 16 17 18 19 20 16 O 0.000000 17 C 1.455799 0.000000 18 H 2.080398 1.098062 0.000000 19 H 2.083296 1.096935 1.862597 0.000000 20 C 4.209666 4.577313 5.529949 4.812653 0.000000 21 H 5.070318 5.419513 6.292976 5.755912 1.085970 22 C 3.786178 4.577551 5.530208 4.812800 1.451350 23 H 4.467664 5.419842 6.293347 5.756113 2.180590 21 22 23 21 H 0.000000 22 C 2.180591 0.000000 23 H 2.463666 1.085973 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570903 1.0646641 0.9959911 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1180249461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.258384697581E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=4.37D-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 0.016869933 -0.005133052 0.009663214 2 6 0.016893414 0.005139787 0.009684373 3 6 0.002056165 -0.000179643 0.000751876 4 1 -0.000116599 0.000055237 -0.000993666 5 1 -0.000790703 0.000123427 0.000895885 6 6 0.002068963 0.000178950 0.000758200 7 1 -0.000115120 -0.000053326 -0.000993361 8 1 -0.000789427 -0.000126602 0.000896938 9 1 0.001721155 0.000508276 0.001056769 10 1 0.001721617 -0.000508444 0.001056241 11 6 -0.015602527 -0.000910183 -0.013123498 12 1 -0.000025043 0.000111550 0.000220540 13 6 -0.015582020 0.000914540 -0.013104917 14 1 -0.000026107 -0.000111830 0.000219606 15 8 -0.003254373 0.000218673 0.000887991 16 8 -0.003251585 -0.000226479 0.000897160 17 6 -0.002429253 -0.000002506 0.001143700 18 1 -0.000222800 -0.000000502 0.000143077 19 1 -0.000133400 0.000000296 0.000077721 20 6 0.000949332 0.001300227 0.000436373 21 1 -0.000440676 -0.000168728 -0.000502330 22 6 0.000940724 -0.001298475 0.000430517 23 1 -0.000441670 0.000168807 -0.000502410 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893414 RMS 0.004966314 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 = 0.003089544 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80366 # 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 1.241830 -1.393213 0.185545 2 6 0 1.240792 1.393217 0.186894 3 6 0 0.729562 -0.771673 1.452912 4 1 0 -0.278394 -1.161838 1.697906 5 1 0 1.396052 -1.132057 2.268467 6 6 0 0.728981 0.770072 1.453662 7 1 0 -0.279245 1.159261 1.699088 8 1 0 1.395220 1.130173 2.269548 9 1 0 1.036701 2.458106 0.084342 10 1 0 1.038391 -2.458112 0.081872 11 6 0 -0.723031 0.675733 -1.068064 12 1 0 -0.285896 1.448698 -1.663576 13 6 0 -0.722726 -0.674375 -1.068977 14 1 0 -0.284962 -1.446356 -1.665292 15 8 0 -1.688722 1.167290 -0.172485 16 8 0 -1.688226 -1.167573 -0.174127 17 6 0 -2.355352 -0.000674 0.385679 18 1 0 -3.397593 -0.000657 0.039888 19 1 0 -2.207120 -0.001409 1.472468 20 6 0 2.041410 0.727482 -0.673213 21 1 0 2.586632 1.231483 -1.465920 22 6 0 2.041937 -0.726057 -0.673924 23 1 0 2.587510 -1.228883 -1.467140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.786431 0.000000 3 C 1.501649 2.559474 0.000000 4 H 2.156815 3.334575 1.108254 0.000000 5 H 2.104887 3.276287 1.113200 1.769236 0.000000 6 C 2.559479 1.501652 1.541745 2.192427 2.174163 7 H 3.334607 2.156844 2.192442 2.321100 2.894988 8 H 3.276290 2.104872 2.174169 2.895008 2.262231 9 H 3.858106 1.089110 3.521192 4.175771 4.217678 10 H 1.089103 3.858073 2.195268 2.454754 2.582158 11 C 3.116529 2.438505 3.249666 3.350367 4.346384 12 H 3.718825 2.399603 3.959002 4.256115 4.995018 13 C 2.439269 3.115695 2.911792 2.844414 3.979601 14 H 2.399899 3.717754 3.347783 3.375218 4.289411 15 O 3.908004 2.960110 3.499942 3.303366 4.556432 16 O 2.960660 3.907317 2.941036 2.343538 3.934501 17 C 3.862504 3.861956 3.354120 2.717351 4.347177 18 H 4.846099 4.845525 4.429956 3.718436 5.406076 19 H 3.935549 3.935197 3.036081 2.262168 3.859382 20 C 2.423663 1.350547 2.913558 3.817489 3.539471 21 H 3.380068 2.137578 3.997615 4.893481 4.577057 22 C 1.350539 2.423668 2.499568 3.346553 3.039682 23 H 2.137575 3.380072 3.491091 4.270294 3.922206 6 7 8 9 10 6 C 0.000000 7 H 1.108252 0.000000 8 H 1.113201 1.769210 0.000000 9 H 2.195265 2.454815 2.582067 0.000000 10 H 3.521180 4.175757 4.217706 4.916219 0.000000 11 C 2.911416 2.843919 3.979090 2.757092 3.774380 12 H 3.347788 3.375104 4.289181 2.413170 4.479229 13 C 3.249244 3.349788 4.346014 3.773350 2.758207 14 H 3.958346 4.255388 4.994445 4.478040 2.414020 15 O 2.940650 2.342962 3.933904 3.026566 4.543719 16 O 3.499579 3.302775 4.556185 4.542861 3.027453 17 C 3.353766 2.716747 4.346788 4.200289 4.201047 18 H 4.429605 3.717855 5.405665 5.070549 5.071371 19 H 3.035824 2.261684 3.859102 4.300987 4.301452 20 C 2.499576 3.346593 3.039666 2.139718 3.424063 21 H 3.491092 4.270333 3.922175 2.512012 4.290200 22 C 2.913568 3.817525 3.539472 3.424086 2.139707 23 H 3.997628 4.893518 4.577067 4.290221 2.512013 11 12 13 14 15 11 C 0.000000 12 H 1.069204 0.000000 13 C 1.350108 2.247623 0.000000 14 H 2.247631 2.895054 1.069198 0.000000 15 O 1.405792 2.066510 2.264636 3.321169 0.000000 16 O 2.264619 3.321124 1.405770 2.066505 2.334864 17 C 2.288093 3.253118 2.288092 3.253152 1.456051 18 H 2.972936 3.832112 2.972943 3.832253 2.080732 19 H 3.019163 3.953313 3.019147 3.953239 2.083378 20 C 2.792976 2.630080 3.124465 3.334935 3.789201 21 H 3.379500 2.887502 3.839494 3.931491 4.467186 22 C 3.124965 3.335832 2.793224 2.629847 4.213552 23 H 3.840117 3.932491 3.379893 2.887499 5.069905 16 17 18 19 20 16 O 0.000000 17 C 1.456054 0.000000 18 H 2.080728 1.098107 0.000000 19 H 2.083378 1.096851 1.862662 0.000000 20 C 4.213134 4.580718 5.533665 4.815105 0.000000 21 H 5.069380 5.419395 6.292582 5.756232 1.086126 22 C 3.789307 4.580949 5.533916 4.815246 1.453539 23 H 4.467388 5.419716 6.292943 5.756428 2.180805 21 22 23 21 H 0.000000 22 C 2.180806 0.000000 23 H 2.460367 1.086128 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497775 1.0585581 0.9912825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6719740120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.289430702584E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015690088 -0.004419711 0.008993177 2 6 0.015710565 0.004425433 0.009011637 3 6 0.002250123 -0.000167255 0.000954040 4 1 -0.000091649 0.000069658 -0.000980982 5 1 -0.000785400 0.000088700 0.000867783 6 6 0.002262435 0.000166668 0.000960360 7 1 -0.000090212 -0.000067768 -0.000980637 8 1 -0.000784162 -0.000091750 0.000868777 9 1 0.001799136 0.000485144 0.001089483 10 1 0.001799148 -0.000485140 0.001088737 11 6 -0.014503524 -0.000616567 -0.012092069 12 1 -0.000213330 0.000074736 0.000024893 13 6 -0.014487607 0.000621478 -0.012076905 14 1 -0.000214284 -0.000074905 0.000024100 15 8 -0.003425338 0.000083156 0.000582819 16 8 -0.003421670 -0.000090580 0.000592730 17 6 -0.002430117 -0.000002570 0.001079068 18 1 -0.000230066 -0.000000525 0.000157256 19 1 -0.000122696 0.000000272 0.000072060 20 6 0.001003770 0.000957689 0.000298841 21 1 -0.000355099 -0.000137201 -0.000414365 22 6 0.000995855 -0.000956218 0.000293664 23 1 -0.000355966 0.000137256 -0.000414470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710565 RMS 0.004614778 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 = 0.002566824 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06137 # 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 1.257133 -1.397331 0.194291 2 6 0 1.256114 1.397340 0.195657 3 6 0 0.731904 -0.771810 1.453935 4 1 0 -0.279674 -1.161030 1.686382 5 1 0 1.387016 -1.131324 2.278982 6 6 0 0.731336 0.770208 1.454691 7 1 0 -0.280509 1.158475 1.687568 8 1 0 1.386199 1.129404 2.280075 9 1 0 1.058496 2.463816 0.097468 10 1 0 1.060184 -2.463822 0.094987 11 6 0 -0.737157 0.675113 -1.079750 12 1 0 -0.289098 1.449749 -1.664356 13 6 0 -0.736839 -0.673751 -1.080649 14 1 0 -0.288175 -1.447407 -1.666080 15 8 0 -1.691379 1.167317 -0.172156 16 8 0 -1.690880 -1.167605 -0.173791 17 6 0 -2.357799 -0.000677 0.386731 18 1 0 -3.400399 -0.000664 0.041863 19 1 0 -2.208500 -0.001406 1.473296 20 6 0 2.042428 0.728342 -0.672961 21 1 0 2.582899 1.230063 -1.470557 22 6 0 2.042948 -0.726916 -0.673677 23 1 0 2.583767 -1.227463 -1.471778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.794671 0.000000 3 C 1.501281 2.561888 0.000000 4 H 2.154982 3.335590 1.108519 0.000000 5 H 2.105604 3.278951 1.113160 1.769157 0.000000 6 C 2.561893 1.501284 1.542018 2.192146 2.173752 7 H 3.335620 2.155009 2.192160 2.319505 2.893716 8 H 3.278955 2.105591 2.173758 2.893733 2.260729 9 H 3.867465 1.089066 3.523626 4.177901 4.218052 10 H 1.089061 3.867440 2.194860 2.454593 2.579186 11 C 3.145694 2.474147 3.266694 3.351447 4.365365 12 H 3.735138 2.418693 3.962513 4.247788 5.002121 13 C 2.474866 3.144874 2.931030 2.846559 4.000907 14 H 2.418980 3.734097 3.351341 3.364682 4.297638 15 O 3.924974 2.979247 3.503811 3.296706 4.557230 16 O 2.979771 3.924310 2.945510 2.334906 3.935843 17 C 3.880129 3.879604 3.358547 2.711846 4.345413 18 H 4.864824 4.864276 4.434473 3.713464 5.403929 19 H 3.949059 3.948722 3.039716 2.260642 3.854034 20 C 2.426375 1.349202 2.914038 3.811612 3.549914 21 H 3.381209 2.136495 3.998291 4.886503 4.589698 22 C 1.349196 2.426378 2.499517 3.339597 3.051555 23 H 2.136492 3.381211 3.492393 4.263529 3.938230 6 7 8 9 10 6 C 0.000000 7 H 1.108518 0.000000 8 H 1.113161 1.769131 0.000000 9 H 2.194857 2.454642 2.579112 0.000000 10 H 3.523618 4.177895 4.218076 4.927638 0.000000 11 C 2.930684 2.846088 4.000431 2.794579 3.803072 12 H 3.351345 3.364567 4.297416 2.438927 4.497987 13 C 3.266267 3.350867 4.364988 3.802040 2.795669 14 H 3.961872 4.247074 5.001563 4.496809 2.439781 15 O 2.945145 2.334354 3.935272 3.052118 4.563730 16 O 3.503456 3.296127 4.556987 4.562879 3.052995 17 C 3.358207 2.711262 4.345037 4.222377 4.223128 18 H 4.434136 3.712905 5.403533 5.094949 5.095761 19 H 3.039469 2.260174 3.853762 4.317810 4.318278 20 C 2.499524 3.339633 3.051543 2.138587 3.427018 21 H 3.492396 4.263565 3.938206 2.510907 4.291197 22 C 2.914045 3.811644 3.549915 3.427036 2.138577 23 H 3.998301 4.886537 4.589705 4.291214 2.510904 11 12 13 14 15 11 C 0.000000 12 H 1.068917 0.000000 13 C 1.348864 2.247318 0.000000 14 H 2.247323 2.897157 1.068912 0.000000 15 O 1.405891 2.067080 2.264075 3.322284 0.000000 16 O 2.264058 3.322246 1.405873 2.067075 2.334922 17 C 2.287736 3.254262 2.287738 3.254291 1.456255 18 H 2.967751 3.833416 2.967766 3.833546 2.081041 19 H 3.023338 3.954089 3.023321 3.954017 2.083468 20 C 2.809699 2.634257 3.139490 3.339443 3.792733 21 H 3.388728 2.886899 3.846712 3.930667 4.467576 22 C 3.139995 3.340322 2.809923 2.634028 4.217208 23 H 3.847339 3.931654 3.389100 2.886897 5.069601 16 17 18 19 20 16 O 0.000000 17 C 1.456258 0.000000 18 H 2.081037 1.098158 0.000000 19 H 2.083470 1.096774 1.862693 0.000000 20 C 4.216797 4.584366 5.537761 4.817608 0.000000 21 H 5.069083 5.419847 6.293009 5.756761 1.086275 22 C 3.792831 4.584589 5.538002 4.817745 1.455258 23 H 4.467769 5.420159 6.293361 5.756952 2.180900 21 22 23 21 H 0.000000 22 C 2.180902 0.000000 23 H 2.457526 1.086277 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425926 1.0522481 0.9864823 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2144515345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318346620402E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-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 0.014483870 -0.003716337 0.008289345 2 6 0.014501593 0.003721101 0.008305224 3 6 0.002375806 -0.000145662 0.001099710 4 1 -0.000061422 0.000078647 -0.000944720 5 1 -0.000757012 0.000057331 0.000817302 6 6 0.002387493 0.000145171 0.001105858 7 1 -0.000060035 -0.000076800 -0.000944302 8 1 -0.000755774 -0.000060201 0.000818198 9 1 0.001818089 0.000444044 0.001091071 10 1 0.001817778 -0.000443926 0.001090205 11 6 -0.013361435 -0.000419390 -0.010983437 12 1 -0.000351211 0.000048274 -0.000122316 13 6 -0.013349485 0.000424350 -0.010971513 14 1 -0.000352048 -0.000048350 -0.000122987 15 8 -0.003540687 -0.000029928 0.000262657 16 8 -0.003536199 0.000023146 0.000272920 17 6 -0.002395430 -0.000002477 0.000997465 18 1 -0.000233665 -0.000000539 0.000169862 19 1 -0.000106301 0.000000254 0.000064462 20 6 0.001020533 0.000703673 0.000191233 21 1 -0.000278525 -0.000108343 -0.000336350 22 6 0.001013366 -0.000702425 0.000186608 23 1 -0.000279297 0.000108389 -0.000336497 ------------------------------------------------------------------- Cartesian Forces: Max 0.014501593 RMS 0.004250929 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002306128 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.31909 # 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 1.272369 -1.401039 0.202988 2 6 0 1.271368 1.401053 0.204370 3 6 0 0.734549 -0.771930 1.455172 4 1 0 -0.280684 -1.160087 1.674504 5 1 0 1.377743 -1.130909 2.289640 6 6 0 0.733993 0.770328 1.455935 7 1 0 -0.281501 1.157555 1.675696 8 1 0 1.376942 1.128952 2.290745 9 1 0 1.081990 2.469473 0.111518 10 1 0 1.083673 -2.469478 0.109025 11 6 0 -0.751184 0.674648 -1.091177 12 1 0 -0.294127 1.450480 -1.666741 13 6 0 -0.750854 -0.673280 -1.092064 14 1 0 -0.293215 -1.448138 -1.668474 15 8 0 -1.694333 1.167264 -0.172063 16 8 0 -1.693830 -1.167557 -0.173690 17 6 0 -2.360394 -0.000679 0.387776 18 1 0 -3.403463 -0.000671 0.044153 19 1 0 -2.209753 -0.001403 1.474085 20 6 0 2.043546 0.729020 -0.672801 21 1 0 2.579771 1.228867 -1.474615 22 6 0 2.044058 -0.727593 -0.673522 23 1 0 2.580629 -1.226266 -1.475838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802093 0.000000 3 C 1.500998 2.564086 0.000000 4 H 2.152995 3.336105 1.108814 0.000000 5 H 2.106701 3.281843 1.113059 1.769074 0.000000 6 C 2.564090 1.501000 1.542258 2.191766 2.173517 7 H 3.336133 2.153019 2.191780 2.317642 2.892591 8 H 3.281847 2.106690 2.173523 2.892607 2.259861 9 H 3.876270 1.089039 3.526019 4.180132 4.218345 10 H 1.089034 3.876252 2.194463 2.454933 2.575524 11 C 3.174603 2.509347 3.283882 3.352105 4.384323 12 H 3.752461 2.440139 3.967824 4.240184 5.011155 13 C 2.510025 3.173796 2.950350 2.848147 4.021974 14 H 2.440418 3.751447 3.357189 3.355388 4.308062 15 O 3.941848 2.998623 3.508252 3.290103 4.558424 16 O 2.999122 3.941204 2.950718 2.326555 3.937499 17 C 3.897707 3.897202 3.363455 2.706490 4.343751 18 H 4.883612 4.883088 4.439477 3.708644 5.401813 19 H 3.962302 3.961977 3.043515 2.259209 3.848512 20 C 2.428759 1.348079 2.914549 3.805339 3.560714 21 H 3.382316 2.135547 3.998961 4.879165 4.602502 22 C 1.348074 2.428761 2.499624 3.332372 3.063816 23 H 2.135544 3.382317 3.493602 4.256306 3.954093 6 7 8 9 10 6 C 0.000000 7 H 1.108813 0.000000 8 H 1.113060 1.769049 0.000000 9 H 2.194460 2.454972 2.575465 0.000000 10 H 3.526014 4.180134 4.218365 4.938951 0.000000 11 C 2.950031 2.847699 4.021530 2.833443 3.833107 12 H 3.357193 3.355273 4.307847 2.468653 4.518601 13 C 3.283454 3.351529 4.383943 3.832078 2.834507 14 H 3.967199 4.239486 5.010611 4.517436 2.469506 15 O 2.950373 2.326028 3.936956 3.079632 4.584999 16 O 3.507905 3.289537 4.558183 4.584159 3.080495 17 C 3.363130 2.705927 4.343390 4.245936 4.246677 18 H 4.439156 3.708109 5.401435 5.121078 5.121875 19 H 3.043277 2.258758 3.848249 4.335595 4.336062 20 C 2.499630 3.332405 3.063806 2.137504 3.429722 21 H 3.493605 4.256339 3.954076 2.509635 4.292316 22 C 2.914553 3.805369 3.560713 3.429736 2.137494 23 H 3.998968 4.879196 4.602506 4.292330 2.509630 11 12 13 14 15 11 C 0.000000 12 H 1.068687 0.000000 13 C 1.347928 2.247045 0.000000 14 H 2.247048 2.898619 1.068684 0.000000 15 O 1.406048 2.067571 2.263660 3.323056 0.000000 16 O 2.263644 3.323025 1.406032 2.067566 2.334822 17 C 2.287559 3.255206 2.287562 3.255231 1.456416 18 H 2.963042 3.834185 2.963061 3.834305 2.081333 19 H 3.027381 3.955044 3.027363 3.954976 2.083565 20 C 2.826395 2.640670 3.154504 3.345419 3.796648 21 H 3.398447 2.888826 3.854552 3.931664 4.468602 22 C 3.155010 3.346281 2.826599 2.640446 4.221079 23 H 3.855179 3.932637 3.398801 2.888825 5.069922 16 17 18 19 20 16 O 0.000000 17 C 1.456419 0.000000 18 H 2.081328 1.098213 0.000000 19 H 2.083567 1.096704 1.862700 0.000000 20 C 4.220675 4.588242 5.542236 4.820082 0.000000 21 H 5.069411 5.420840 6.294244 5.757424 1.086412 22 C 3.796737 4.588459 5.542469 4.820215 1.456613 23 H 4.468784 5.421146 6.294586 5.757611 2.180933 21 22 23 21 H 0.000000 22 C 2.180934 0.000000 23 H 2.455133 1.086413 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355987 1.0457578 0.9815978 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7488019560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345073352329E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013298199 -0.003062472 0.007589627 2 6 0.013313470 0.003066384 0.007603147 3 6 0.002447053 -0.000120332 0.001195754 4 1 -0.000028529 0.000082514 -0.000891079 5 1 -0.000711292 0.000032103 0.000753472 6 6 0.002458030 0.000119927 0.001201609 7 1 -0.000027205 -0.000080729 -0.000890576 8 1 -0.000710035 -0.000034760 0.000754256 9 1 0.001788875 0.000391358 0.001067100 10 1 0.001788341 -0.000391180 0.001066190 11 6 -0.012224722 -0.000287338 -0.009866325 12 1 -0.000444482 0.000030277 -0.000225103 13 6 -0.012216047 0.000292011 -0.009857321 14 1 -0.000445214 -0.000030280 -0.000225680 15 8 -0.003618462 -0.000113030 -0.000051586 16 8 -0.003613315 0.000107051 -0.000041280 17 6 -0.002334632 -0.000002319 0.000905992 18 1 -0.000234287 -0.000000540 0.000180808 19 1 -0.000086164 0.000000241 0.000055614 20 6 0.001017371 0.000517600 0.000110374 21 1 -0.000213603 -0.000083247 -0.000270504 22 6 0.001010951 -0.000516531 0.000106206 23 1 -0.000214300 0.000083290 -0.000270692 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313470 RMS 0.003892047 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002254108 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.57682 # 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 1.287559 -1.404335 0.211640 2 6 0 1.286575 1.404353 0.213037 3 6 0 0.737489 -0.772028 1.456607 4 1 0 -0.281344 -1.159049 1.662423 5 1 0 1.368398 -1.130770 2.300311 6 6 0 0.736946 0.770425 1.457376 7 1 0 -0.282142 1.156542 1.663623 8 1 0 1.367615 1.128778 2.301426 9 1 0 1.106864 2.474943 0.126323 10 1 0 1.108538 -2.474946 0.123817 11 6 0 -0.765109 0.674293 -1.102306 12 1 0 -0.300707 1.450975 -1.670462 13 6 0 -0.764770 -0.672920 -1.103184 14 1 0 -0.299805 -1.448631 -1.672202 15 8 0 -1.697606 1.167146 -0.172235 16 8 0 -1.697099 -1.167445 -0.173853 17 6 0 -2.363135 -0.000682 0.388802 18 1 0 -3.406792 -0.000678 0.046789 19 1 0 -2.210815 -0.001399 1.474813 20 6 0 2.044760 0.729556 -0.672717 21 1 0 2.577189 1.227881 -1.478167 22 6 0 2.045265 -0.728128 -0.673442 23 1 0 2.578037 -1.225279 -1.479393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808688 0.000000 3 C 1.500777 2.566047 0.000000 4 H 2.150905 3.336184 1.109129 0.000000 5 H 2.108061 3.284853 1.112915 1.768997 0.000000 6 C 2.566051 1.500779 1.542454 2.191308 2.173434 7 H 3.336211 2.150927 2.191320 2.315591 2.891618 8 H 3.284856 2.108051 2.173440 2.891633 2.259549 9 H 3.884421 1.089026 3.528302 4.182418 4.218507 10 H 1.089023 3.884408 2.194069 2.455741 2.571276 11 C 3.203216 2.544115 3.301164 3.352446 4.403171 12 H 3.770635 2.463576 3.974689 4.233287 5.021789 13 C 2.544756 3.202424 2.969703 2.849316 4.042748 14 H 2.463848 3.769648 3.364999 3.347226 4.320278 15 O 3.958672 3.018285 3.513291 3.283741 4.560076 16 O 3.018758 3.958047 2.956682 2.318693 3.939556 17 C 3.915252 3.914768 3.368836 2.701440 4.342270 18 H 4.902485 4.901984 4.444956 3.704122 5.399807 19 H 3.975230 3.974916 3.047408 2.257921 3.842876 20 C 2.430829 1.347128 2.915087 3.798745 3.571719 21 H 3.383364 2.134712 3.999629 4.871545 4.615334 22 C 1.347124 2.430830 2.499863 3.324916 3.076277 23 H 2.134710 3.383365 3.494732 4.248700 3.969675 6 7 8 9 10 6 C 0.000000 7 H 1.109127 0.000000 8 H 1.112915 1.768972 0.000000 9 H 2.194066 2.455771 2.571231 0.000000 10 H 3.528300 4.182427 4.218522 4.949890 0.000000 11 C 2.969408 2.848892 4.042334 2.873352 3.864148 12 H 3.365003 3.347112 4.320070 2.501640 4.540735 13 C 3.300738 3.351878 4.402790 3.863127 2.874390 14 H 3.974082 4.232607 5.021260 4.539586 2.502487 15 O 2.956360 2.318195 3.939043 3.108782 4.607270 16 O 3.512950 3.283189 4.559837 4.606441 3.109625 17 C 3.368525 2.700902 4.341925 4.270657 4.271384 18 H 4.444651 3.703613 5.399447 5.148604 5.149383 19 H 3.047181 2.257489 3.842623 4.354043 4.354507 20 C 2.499869 3.324947 3.076269 2.136467 3.432174 21 H 3.494735 4.248730 3.969662 2.508268 4.293509 22 C 2.915090 3.798773 3.571716 3.432184 2.136458 23 H 3.999633 4.871575 4.615333 4.293521 2.508262 11 12 13 14 15 11 C 0.000000 12 H 1.068506 0.000000 13 C 1.347214 2.246796 0.000000 14 H 2.246797 2.899607 1.068504 0.000000 15 O 1.406231 2.067987 2.263337 3.323558 0.000000 16 O 2.263322 3.323533 1.406217 2.067981 2.334591 17 C 2.287506 3.255992 2.287509 3.256014 1.456542 18 H 2.958800 3.834581 2.958822 3.834692 2.081610 19 H 3.031200 3.956092 3.031181 3.956026 2.083663 20 C 2.843056 2.648992 3.169496 3.352679 3.800957 21 H 3.408619 2.892928 3.862945 3.934267 4.470237 22 C 3.170002 3.353524 2.843242 2.648773 4.225205 23 H 3.863573 3.935227 3.408958 2.892929 5.070846 16 17 18 19 20 16 O 0.000000 17 C 1.456544 0.000000 18 H 2.081605 1.098268 0.000000 19 H 2.083666 1.096642 1.862690 0.000000 20 C 4.224806 4.592343 5.547103 4.822458 0.000000 21 H 5.070340 5.422337 6.296259 5.758142 1.086535 22 C 3.801036 4.592552 5.547328 4.822588 1.457685 23 H 4.470410 5.422635 6.296591 5.758326 2.180938 21 22 23 21 H 0.000000 22 C 2.180939 0.000000 23 H 2.453161 1.086536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288366 1.0391023 0.9766282 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2771957143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.369627086287E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.012158136 -0.002478342 0.006912958 2 6 0.012171271 0.002481519 0.006924385 3 6 0.002477644 -0.000095367 0.001250751 4 1 0.000004790 0.000082136 -0.000825682 5 1 -0.000653541 0.000013699 0.000683192 6 6 0.002487866 0.000095040 0.001256245 7 1 0.000006040 -0.000080429 -0.000825098 8 1 -0.000652262 -0.000016126 0.000683865 9 1 0.001722578 0.000332836 0.001023069 10 1 0.001721901 -0.000332636 0.001022168 11 6 -0.011121696 -0.000198430 -0.008783747 12 1 -0.000501032 0.000018523 -0.000290687 13 6 -0.011115622 0.000202621 -0.008777227 14 1 -0.000501682 -0.000018475 -0.000291200 15 8 -0.003670547 -0.000165113 -0.000345803 16 8 -0.003664929 0.000160008 -0.000335720 17 6 -0.002255511 -0.000002134 0.000810388 18 1 -0.000232504 -0.000000533 0.000190056 19 1 -0.000064093 0.000000229 0.000046092 20 6 0.001005619 0.000382247 0.000054753 21 1 -0.000160853 -0.000062350 -0.000216764 22 6 0.000999915 -0.000381319 0.000050990 23 1 -0.000161488 0.000062395 -0.000216983 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171271 RMS 0.003547978 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 = 0.002354503 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # 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 1.302722 -1.407225 0.220247 2 6 0 1.301754 1.407248 0.221658 3 6 0 0.740729 -0.772103 1.458226 4 1 0 -0.281584 -1.157955 1.650277 5 1 0 1.359137 -1.130858 2.310899 6 6 0 0.740198 0.770500 1.459002 7 1 0 -0.282363 1.155473 1.651487 8 1 0 1.358374 1.128829 2.312024 9 1 0 1.132817 2.480118 0.141715 10 1 0 1.134481 -2.480118 0.139196 11 6 0 -0.778932 0.674020 -1.113110 12 1 0 -0.308592 1.451298 -1.675269 13 6 0 -0.778587 -0.672642 -1.113981 14 1 0 -0.307700 -1.448953 -1.677016 15 8 0 -1.701229 1.166980 -0.172699 16 8 0 -1.700716 -1.167283 -0.174306 17 6 0 -2.366024 -0.000685 0.389799 18 1 0 -3.410395 -0.000687 0.049803 19 1 0 -2.211629 -0.001396 1.475464 20 6 0 2.046078 0.729982 -0.672689 21 1 0 2.575084 1.227086 -1.481289 22 6 0 2.046576 -0.728553 -0.673419 23 1 0 2.575922 -1.224483 -1.482518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814474 0.000000 3 C 1.500603 2.567766 0.000000 4 H 2.148755 3.335892 1.109454 0.000000 5 H 2.109594 3.287887 1.112738 1.768933 0.000000 6 C 2.567769 1.500604 1.542603 2.190791 2.173471 7 H 3.335920 2.148774 2.190802 2.313428 2.890789 8 H 3.287887 2.109586 2.173476 2.890805 2.259688 9 H 3.891847 1.089027 3.530421 4.184717 4.218498 10 H 1.089024 3.891837 2.193672 2.456974 2.566568 11 C 3.231517 2.578465 3.318495 3.352580 4.421850 12 H 3.789521 2.488672 3.982886 4.227078 5.033725 13 C 2.579074 3.230741 2.989057 2.850203 4.063204 14 H 2.488937 3.788560 3.374474 3.340096 4.333936 15 O 3.975507 3.038281 3.518965 3.277797 4.562254 16 O 3.038730 3.974898 2.963441 2.311520 3.942115 17 C 3.932785 3.932320 3.374690 2.696844 4.341053 18 H 4.921470 4.920992 4.450906 3.700033 5.397988 19 H 3.987805 3.987501 3.051345 2.256825 3.837188 20 C 2.432606 1.346315 2.915647 3.791898 3.582794 21 H 3.384335 2.133976 4.000295 4.863710 4.628079 22 C 1.346311 2.432605 2.500209 3.317270 3.088782 23 H 2.133974 3.384336 3.495792 4.240775 3.984890 6 7 8 9 10 6 C 0.000000 7 H 1.109453 0.000000 8 H 1.112738 1.768909 0.000000 9 H 2.193670 2.456996 2.566534 0.000000 10 H 3.530420 4.184733 4.218508 4.960237 0.000000 11 C 2.988783 2.849802 4.062815 2.913994 3.895896 12 H 3.374479 3.339985 4.333736 2.537235 4.564075 13 C 3.318073 3.352022 4.421471 3.894885 2.915004 14 H 3.982295 4.226418 5.033210 4.562945 2.538073 15 O 2.963142 2.311053 3.941633 3.139268 4.630319 16 O 3.518630 3.277260 4.562017 4.629504 3.140089 17 C 3.374394 2.696330 4.340724 4.296256 4.296967 18 H 4.450618 3.699551 5.397648 5.177220 5.177979 19 H 3.051128 2.256412 3.836947 4.372884 4.373343 20 C 2.500214 3.317299 3.088774 2.135480 3.434372 21 H 3.495796 4.240803 3.984879 2.506863 4.294726 22 C 2.915648 3.791926 3.582787 3.434380 2.135472 23 H 4.000298 4.863741 4.628072 4.294735 2.506857 11 12 13 14 15 11 C 0.000000 12 H 1.068365 0.000000 13 C 1.346662 2.246566 0.000000 14 H 2.246567 2.900252 1.068364 0.000000 15 O 1.406419 2.068331 2.263070 3.323853 0.000000 16 O 2.263058 3.323832 1.406406 2.068325 2.334263 17 C 2.287536 3.256653 2.287540 3.256671 1.456639 18 H 2.955028 3.834751 2.955051 3.834853 2.081874 19 H 3.034719 3.957144 3.034700 3.957082 2.083759 20 C 2.859683 2.658935 3.184467 3.361057 3.805689 21 H 3.419190 2.898877 3.871820 3.938265 4.472457 22 C 3.184970 3.361886 2.859855 2.658722 4.229635 23 H 3.872444 3.939211 3.419515 2.898878 5.072351 16 17 18 19 20 16 O 0.000000 17 C 1.456640 0.000000 18 H 2.081868 1.098321 0.000000 19 H 2.083763 1.096588 1.862672 0.000000 20 C 4.229239 4.596673 5.552384 4.824681 0.000000 21 H 5.071850 5.424291 6.299017 5.758835 1.086643 22 C 3.805758 4.596876 5.552601 4.824808 1.458536 23 H 4.472619 5.424582 6.299340 5.759015 2.180939 21 22 23 21 H 0.000000 22 C 2.180940 0.000000 23 H 2.451569 1.086644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223313 1.0322906 0.9715665 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8008834123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.392070833851E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011075490 -0.001971728 0.006267696 2 6 0.011086793 0.001974286 0.006277307 3 6 0.002479547 -0.000073344 0.001273094 4 1 0.000036766 0.000078678 -0.000753310 5 1 -0.000588312 0.000001451 0.000611345 6 6 0.002488999 0.000073084 0.001278197 7 1 0.000037930 -0.000077060 -0.000752659 8 1 -0.000587020 -0.000003643 0.000611920 9 1 0.001629427 0.000273213 0.000964116 10 1 0.001628673 -0.000273018 0.000963262 11 6 -0.010069004 -0.000138037 -0.007761227 12 1 -0.000528840 0.000011035 -0.000327036 13 6 -0.010064914 0.000141652 -0.007756706 14 1 -0.000529427 -0.000010955 -0.000327509 15 8 -0.003703572 -0.000189493 -0.000611133 16 8 -0.003697682 0.000185259 -0.000601502 17 6 -0.002164442 -0.000001942 0.000715159 18 1 -0.000228783 -0.000000519 0.000197586 19 1 -0.000041631 0.000000217 0.000036364 20 6 0.000992134 0.000284169 0.000023119 21 1 -0.000119325 -0.000045605 -0.000173790 22 6 0.000987093 -0.000283354 0.000019735 23 1 -0.000119902 0.000045653 -0.000174030 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086793 RMS 0.003223940 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 = 0.002552925 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.09228 # 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 1.317869 -1.409728 0.228809 2 6 0 1.316917 1.409754 0.230233 3 6 0 0.744279 -0.772155 1.460019 4 1 0 -0.281342 -1.156837 1.638191 5 1 0 1.350108 -1.131120 2.321331 6 6 0 0.743762 0.770552 1.460802 7 1 0 -0.282102 1.154380 1.639412 8 1 0 1.349366 1.129055 2.322465 9 1 0 1.159572 2.484911 0.157530 10 1 0 1.161223 -2.484909 0.154996 11 6 0 -0.792651 0.673806 -1.123569 12 1 0 -0.317568 1.451498 -1.680943 13 6 0 -0.792301 -0.672423 -1.124434 14 1 0 -0.316686 -1.449151 -1.682698 15 8 0 -1.705236 1.166782 -0.173476 16 8 0 -1.704716 -1.167089 -0.175073 17 6 0 -2.369062 -0.000687 0.390762 18 1 0 -3.414283 -0.000695 0.053227 19 1 0 -2.212145 -0.001392 1.476020 20 6 0 2.047514 0.730322 -0.672694 21 1 0 2.573389 1.226458 -1.484052 22 6 0 2.048005 -0.728891 -0.673429 23 1 0 2.574218 -1.223854 -1.485286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819483 0.000000 3 C 1.500461 2.569244 0.000000 4 H 2.146576 3.335291 1.109785 0.000000 5 H 2.111235 3.290871 1.112539 1.768890 0.000000 6 C 2.569247 1.500462 1.542708 2.190235 2.173596 7 H 3.335321 2.146593 2.190246 2.311217 2.890092 8 H 3.290867 2.111227 2.173601 2.890111 2.260175 9 H 3.898507 1.089039 3.532340 4.186993 4.218295 10 H 1.089036 3.898500 2.193274 2.458585 2.561529 11 C 3.259499 2.612407 3.335848 3.352612 4.440327 12 H 3.808992 2.515129 3.992217 4.221537 5.046707 13 C 2.612988 3.258740 3.008392 2.850935 4.083334 14 H 2.515389 3.808057 3.385357 3.333917 4.348746 15 O 3.992419 3.058664 3.525324 3.272433 4.565035 16 O 3.059088 3.991824 2.971040 2.305217 3.945286 17 C 3.950328 3.949880 3.381030 2.692830 4.340184 18 H 4.940594 4.940136 4.457337 3.696497 5.396440 19 H 3.999994 3.999700 3.055287 2.255959 3.831511 20 C 2.434112 1.345615 2.916218 3.784855 3.593818 21 H 3.385217 2.133329 4.000956 4.855716 4.640639 22 C 1.345612 2.434112 2.500635 3.309469 3.101199 23 H 2.133326 3.385218 3.496788 4.232590 3.999672 6 7 8 9 10 6 C 0.000000 7 H 1.109784 0.000000 8 H 1.112539 1.768866 0.000000 9 H 2.193272 2.458599 2.561505 0.000000 10 H 3.532341 4.187016 4.218300 4.969821 0.000000 11 C 3.008138 2.850557 4.082969 2.955079 3.928083 12 H 3.385361 3.333811 4.348553 2.574853 4.588333 13 C 3.335433 3.352069 4.439952 3.927086 2.956062 14 H 3.991644 4.220899 5.046207 4.587223 2.575681 15 O 2.970766 2.304784 3.944837 3.170829 4.653959 16 O 3.524995 3.271913 4.564799 4.653158 3.171625 17 C 3.380750 2.692343 4.339873 4.322483 4.323177 18 H 4.457064 3.696044 5.396121 5.206656 5.207392 19 H 3.055080 2.255566 3.831285 4.391879 4.392331 20 C 2.500639 3.309497 3.101190 2.134549 3.436319 21 H 3.496791 4.232617 3.999661 2.505469 4.295920 22 C 2.916217 3.784884 3.593806 3.436325 2.134542 23 H 4.000957 4.855749 4.640625 4.295929 2.505462 11 12 13 14 15 11 C 0.000000 12 H 1.068258 0.000000 13 C 1.346230 2.246356 0.000000 14 H 2.246356 2.900649 1.068258 0.000000 15 O 1.406596 2.068609 2.262841 3.323993 0.000000 16 O 2.262831 3.323977 1.406585 2.068604 2.333872 17 C 2.287621 3.257213 2.287624 3.257228 1.456714 18 H 2.951737 3.834821 2.951761 3.834914 2.082124 19 H 3.037880 3.958122 3.037861 3.958064 2.083849 20 C 2.876286 2.670257 3.199424 3.370408 3.810886 21 H 3.430101 2.906379 3.881100 3.943459 4.475243 22 C 3.199924 3.371219 2.876445 2.670049 4.234425 23 H 3.881721 3.944390 3.430414 2.906382 5.074417 16 17 18 19 20 16 O 0.000000 17 C 1.456715 0.000000 18 H 2.082118 1.098369 0.000000 19 H 2.083853 1.096543 1.862652 0.000000 20 C 4.234032 4.601246 5.558109 4.826705 0.000000 21 H 5.073921 5.426659 6.302487 5.759425 1.086736 22 C 3.810944 4.601442 5.558317 4.826828 1.459213 23 H 4.475395 5.426943 6.302799 5.759602 2.180945 21 22 23 21 H 0.000000 22 C 2.180946 0.000000 23 H 2.450312 1.086738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160968 1.0253271 0.9664017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3204372285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.412497062371E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010054465 -0.001542798 0.005656764 2 6 0.010064215 0.001544845 0.005664820 3 6 0.002461976 -0.000055469 0.001270127 4 1 0.000066112 0.000073331 -0.000677776 5 1 -0.000519303 -0.000005949 0.000541192 6 6 0.002470662 0.000055272 0.001274833 7 1 0.000067181 -0.000071813 -0.000677082 8 1 -0.000518015 0.000003989 0.000541684 9 1 0.001518249 0.000216078 0.000894840 10 1 0.001517464 -0.000215904 0.000894057 11 6 -0.009076370 -0.000096623 -0.006812801 12 1 -0.000534999 0.000006306 -0.000341482 13 6 -0.009073754 0.000099646 -0.006809822 14 1 -0.000535536 -0.000006212 -0.000341924 15 8 -0.003720333 -0.000191802 -0.000842403 16 8 -0.003714369 0.000188381 -0.000833397 17 6 -0.002066521 -0.000001756 0.000623663 18 1 -0.000223492 -0.000000499 0.000203371 19 1 -0.000020009 0.000000205 0.000026779 20 6 0.000980862 0.000213317 0.000013571 21 1 -0.000087195 -0.000032644 -0.000139656 22 6 0.000976427 -0.000212594 0.000010544 23 1 -0.000087718 0.000032692 -0.000139903 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064215 RMS 0.002922342 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 = 0.002807169 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.35002 # 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 1.333006 -1.411867 0.237318 2 6 0 1.332068 1.411896 0.238754 3 6 0 0.748158 -0.772187 1.461977 4 1 0 -0.280564 -1.155717 1.626280 5 1 0 1.341448 -1.131509 2.331553 6 6 0 0.747654 0.770584 1.462767 7 1 0 -0.281303 1.153287 1.627515 8 1 0 1.340729 1.129409 2.332695 9 1 0 1.186875 2.489264 0.173609 10 1 0 1.188512 -2.489259 0.171061 11 6 0 -0.806262 0.673637 -1.133669 12 1 0 -0.327450 1.451608 -1.687296 13 6 0 -0.805909 -0.672250 -1.134531 14 1 0 -0.326578 -1.449259 -1.689059 15 8 0 -1.709666 1.166571 -0.174587 16 8 0 -1.709139 -1.166882 -0.176174 17 6 0 -2.372256 -0.000690 0.391684 18 1 0 -3.418468 -0.000705 0.057094 19 1 0 -2.212322 -0.001389 1.476466 20 6 0 2.049089 0.730592 -0.672706 21 1 0 2.572046 1.225972 -1.486515 22 6 0 2.049573 -0.729160 -0.673446 23 1 0 2.572866 -1.223367 -1.487753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823764 0.000000 3 C 1.500342 2.570495 0.000000 4 H 2.144396 3.334433 1.110117 0.000000 5 H 2.112934 3.293752 1.112325 1.768874 0.000000 6 C 2.570497 1.500343 1.542772 2.189658 2.173784 7 H 3.334465 2.144412 2.189668 2.309005 2.889513 8 H 3.293743 2.112928 2.173789 2.889535 2.260918 9 H 3.904387 1.089058 3.534039 4.189214 4.217892 10 H 1.089056 3.904383 2.192878 2.460525 2.556287 11 C 3.287157 2.645945 3.353209 3.352643 4.458584 12 H 3.828935 2.542684 4.002514 4.216649 5.060520 13 C 2.646500 3.286414 3.027699 2.851632 4.103145 14 H 2.542941 3.828025 3.397427 3.328627 4.364470 15 O 4.009472 3.079477 3.532425 3.267794 4.568501 16 O 3.079877 4.008890 2.979536 2.299955 3.949180 17 C 3.967898 3.967468 3.387878 2.689515 4.339751 18 H 4.959876 4.959439 4.464265 3.693622 5.395246 19 H 4.011768 4.011484 3.059213 2.255351 3.825914 20 C 2.435374 1.345011 2.916785 3.777668 3.604684 21 H 3.386002 2.132760 4.001601 4.847609 4.652927 22 C 1.345008 2.435373 2.501112 3.301549 3.113413 23 H 2.132758 3.386003 3.497717 4.224197 4.013966 6 7 8 9 10 6 C 0.000000 7 H 1.110115 0.000000 8 H 1.112326 1.768852 0.000000 9 H 2.192876 2.460533 2.556273 0.000000 10 H 3.534040 4.189244 4.217889 4.978524 0.000000 11 C 3.027463 2.851277 4.102801 2.996343 3.960475 12 H 3.397431 3.328527 4.364282 2.613977 4.613249 13 C 3.352802 3.352118 4.458215 3.959494 2.997300 14 H 4.001960 4.216036 5.060034 4.612162 2.614793 15 O 2.979288 2.299558 3.948766 3.203234 4.678035 16 O 3.532101 3.267292 4.568268 4.677248 3.204003 17 C 3.387613 2.689057 4.339459 4.349120 4.349796 18 H 4.464009 3.693200 5.394949 5.236670 5.237381 19 H 3.059017 2.254978 3.825703 4.410819 4.411264 20 C 2.501115 3.301577 3.113401 2.133680 3.438019 21 H 3.497720 4.224223 4.013954 2.504120 4.297053 22 C 2.916784 3.777699 3.604666 3.438023 2.133674 23 H 4.001600 4.847645 4.652906 4.297060 2.504113 11 12 13 14 15 11 C 0.000000 12 H 1.068177 0.000000 13 C 1.345888 2.246163 0.000000 14 H 2.246162 2.900868 1.068178 0.000000 15 O 1.406755 2.068829 2.262638 3.324023 0.000000 16 O 2.262630 3.324010 1.406745 2.068824 2.333454 17 C 2.287740 3.257692 2.287743 3.257706 1.456773 18 H 2.948945 3.834906 2.948967 3.834990 2.082358 19 H 3.040636 3.958955 3.040617 3.958902 2.083931 20 C 2.892881 2.682758 3.214383 3.380608 3.816600 21 H 3.441299 2.915185 3.890722 3.949671 4.478587 22 C 3.214878 3.381402 2.893029 2.682556 4.239639 23 H 3.891338 3.950588 3.441601 2.915189 5.077036 16 17 18 19 20 16 O 0.000000 17 C 1.456774 0.000000 18 H 2.082352 1.098413 0.000000 19 H 2.083935 1.096508 1.862634 0.000000 20 C 4.239248 4.606082 5.564313 4.828494 0.000000 21 H 5.076543 5.429406 6.306641 5.759847 1.086816 22 C 3.816647 4.606272 5.564514 4.828614 1.459752 23 H 4.478727 5.429683 6.306944 5.760021 2.180962 21 22 23 21 H 0.000000 22 C 2.180963 0.000000 23 H 2.449339 1.086817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101404 1.0182131 0.9611202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8359508363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.431016534570E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-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 0.009095355 -0.001187243 0.005080678 2 6 0.009103790 0.001188879 0.005087410 3 6 0.002431194 -0.000041933 0.001247901 4 1 0.000091956 0.000067102 -0.000601957 5 1 -0.000449402 -0.000009896 0.000474699 6 6 0.002439124 0.000041794 0.001252218 7 1 0.000092926 -0.000065691 -0.000601242 8 1 -0.000448139 0.000008158 0.000475126 9 1 0.001396267 0.000163913 0.000819182 10 1 0.001395485 -0.000163771 0.000818480 11 6 -0.008149333 -0.000067948 -0.005945108 12 1 -0.000525377 0.000003312 -0.000340123 13 6 -0.008147762 0.000070409 -0.005943260 14 1 -0.000525873 -0.000003213 -0.000340536 15 8 -0.003721112 -0.000178435 -0.001036907 16 8 -0.003715262 0.000175738 -0.001028647 17 6 -0.001965692 -0.000001584 0.000538168 18 1 -0.000216903 -0.000000474 0.000207368 19 1 -0.000000165 0.000000193 0.000017577 20 6 0.000973951 0.000162205 0.000023311 21 1 -0.000062313 -0.000022929 -0.000112361 22 6 0.000970069 -0.000161561 0.000020622 23 1 -0.000062784 0.000022976 -0.000112600 ------------------------------------------------------------------- Cartesian Forces: Max 0.009103790 RMS 0.002643921 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 = 0.003088295 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 3.60776 # 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 1.348128 -1.413670 0.245762 2 6 0 1.347203 1.413701 0.247208 3 6 0 0.752391 -0.772203 1.464093 4 1 0 -0.279202 -1.154610 1.614651 5 1 0 1.333290 -1.131989 2.341522 6 6 0 0.751899 0.770599 1.464890 7 1 0 -0.279921 1.152207 1.615901 8 1 0 1.332597 1.129854 2.342672 9 1 0 1.214490 2.493141 0.189798 10 1 0 1.216112 -2.493134 0.187235 11 6 0 -0.819762 0.673503 -1.143400 12 1 0 -0.338080 1.451654 -1.694164 13 6 0 -0.819406 -0.672112 -1.144260 14 1 0 -0.337218 -1.449302 -1.695936 15 8 0 -1.714558 1.166362 -0.176048 16 8 0 -1.714023 -1.166676 -0.177625 17 6 0 -2.375613 -0.000692 0.392562 18 1 0 -3.422966 -0.000714 0.061434 19 1 0 -2.212126 -0.001385 1.476787 20 6 0 2.050828 0.730807 -0.672694 21 1 0 2.571018 1.225603 -1.488719 22 6 0 2.051305 -0.729374 -0.673438 23 1 0 2.571828 -1.222997 -1.489962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827371 0.000000 3 C 1.500238 2.571534 0.000000 4 H 2.142235 3.333364 1.110444 0.000000 5 H 2.114657 3.296496 1.112103 1.768894 0.000000 6 C 2.571535 1.500239 1.542802 2.189070 2.174015 7 H 3.333399 2.142249 2.189079 2.306818 2.889036 8 H 3.296481 2.114651 2.174019 2.889063 2.261843 9 H 3.909496 1.089082 3.535510 4.191349 4.217297 10 H 1.089080 3.909494 2.192489 2.462748 2.550961 11 C 3.314484 2.679071 3.370571 3.352767 4.476619 12 H 3.849245 2.571098 4.013633 4.212402 5.074983 13 C 2.679603 3.313758 3.046977 2.852404 4.122652 14 H 2.571352 3.848359 3.410497 3.324183 4.380907 15 O 4.026727 3.100758 3.540329 3.264009 4.572740 16 O 3.101134 4.026156 2.988987 2.295890 3.953913 17 C 3.985512 3.985097 3.395264 2.687000 4.339844 18 H 4.979333 4.978915 4.471716 3.691505 5.394493 19 H 4.023106 4.022830 3.063116 2.255024 3.820472 20 C 2.436417 1.344490 2.917334 3.770382 3.615296 21 H 3.386686 2.132263 4.002216 4.839428 4.664864 22 C 1.344488 2.436416 2.501610 3.293545 3.125320 23 H 2.132261 3.386686 3.498573 4.215646 4.027720 6 7 8 9 10 6 C 0.000000 7 H 1.110442 0.000000 8 H 1.112103 1.768873 0.000000 9 H 2.192488 2.462750 2.550954 0.000000 10 H 3.535513 4.191386 4.217288 4.986276 0.000000 11 C 3.046757 2.852074 4.122330 3.037545 3.992863 12 H 3.410501 3.324091 4.380726 2.654144 4.638590 13 C 3.370175 3.352263 4.476258 3.991900 3.038475 14 H 4.013099 4.211816 5.074513 4.637526 2.654948 15 O 2.988765 2.295531 3.953535 3.236280 4.702415 16 O 3.540009 3.263526 4.572509 4.701643 3.237021 17 C 3.395013 2.686571 4.339572 4.375976 4.376633 18 H 4.471478 3.691114 5.394220 5.267047 5.267734 19 H 3.062931 2.254672 3.820278 4.429526 4.429963 20 C 2.501613 3.293575 3.125304 2.132879 3.439480 21 H 3.498575 4.215673 4.027705 2.502846 4.298091 22 C 2.917332 3.770416 3.615271 3.439483 2.132874 23 H 4.002214 4.839468 4.664834 4.298097 2.502839 11 12 13 14 15 11 C 0.000000 12 H 1.068118 0.000000 13 C 1.345615 2.245985 0.000000 14 H 2.245984 2.900957 1.068119 0.000000 15 O 1.406890 2.068999 2.262457 3.323977 0.000000 16 O 2.262451 3.323967 1.406881 2.068995 2.333038 17 C 2.287880 3.258109 2.287882 3.258120 1.456821 18 H 2.946670 3.835103 2.946692 3.835179 2.082576 19 H 3.042948 3.959584 3.042931 3.959535 2.084004 20 C 2.909490 2.696275 3.229365 3.391557 3.822890 21 H 3.452744 2.925091 3.900634 3.956752 4.482496 22 C 3.229854 3.392334 2.909629 2.696079 4.245343 23 H 3.901243 3.957653 3.453036 2.925096 5.080207 16 17 18 19 20 16 O 0.000000 17 C 1.456822 0.000000 18 H 2.082570 1.098450 0.000000 19 H 2.084008 1.096482 1.862621 0.000000 20 C 4.244954 4.611208 5.571040 4.830026 0.000000 21 H 5.079718 5.432511 6.311471 5.760051 1.086884 22 C 3.822926 4.611393 5.571232 4.830144 1.460181 23 H 4.482625 5.432780 6.311764 5.760222 2.180990 21 22 23 21 H 0.000000 22 C 2.180991 0.000000 23 H 2.448600 1.086885 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044657 1.0109486 0.9557070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3472081193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447750703413E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.008196767 -0.000898305 0.004539043 2 6 0.008204091 0.000899600 0.004544671 3 6 0.002390694 -0.000032288 0.001211138 4 1 0.000113769 0.000060719 -0.000527884 5 1 -0.000380756 -0.000011588 0.000413035 6 6 0.002397891 0.000032203 0.001215079 7 1 0.000114637 -0.000059418 -0.000527172 8 1 -0.000379539 0.000010063 0.000413410 9 1 0.001269167 0.000118230 0.000740393 10 1 0.001268414 -0.000118116 0.000739779 11 6 -0.007290641 -0.000047957 -0.005160065 12 1 -0.000504632 0.000001403 -0.000327733 13 6 -0.007289791 0.000049910 -0.005158991 14 1 -0.000505083 -0.000001312 -0.000328111 15 8 -0.003704845 -0.000155441 -0.001193522 16 8 -0.003699260 0.000153361 -0.001186105 17 6 -0.001864873 -0.000001416 0.000459994 18 1 -0.000209208 -0.000000449 0.000209506 19 1 0.000017226 0.000000180 0.000008906 20 6 0.000972494 0.000125330 0.000048713 21 1 -0.000042606 -0.000015867 -0.000090107 22 6 0.000969108 -0.000124755 0.000046357 23 1 -0.000043023 0.000015912 -0.000090333 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204091 RMS 0.002388424 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= -0.0000017922 Current lowest Hessian eigenvalue = 0.0000034314 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003373879 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 3.86549 # 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 1.363220 -1.415167 0.254119 2 6 0 1.362308 1.415201 0.255575 3 6 0 0.757003 -0.772205 1.466362 4 1 0 -0.277218 -1.153521 1.603406 5 1 0 1.325764 -1.132532 2.351203 6 6 0 0.756525 0.770601 1.467167 7 1 0 -0.277917 1.151146 1.604672 8 1 0 1.325097 1.130362 2.352360 9 1 0 1.242196 2.496527 0.205946 10 1 0 1.243802 -2.496517 0.203369 11 6 0 -0.833145 0.673395 -1.152756 12 1 0 -0.349320 1.451651 -1.701405 13 6 0 -0.832788 -0.672000 -1.153613 14 1 0 -0.348467 -1.449298 -1.703186 15 8 0 -1.719949 1.166166 -0.177872 16 8 0 -1.719407 -1.166482 -0.179439 17 6 0 -2.379146 -0.000695 0.393391 18 1 0 -3.427789 -0.000724 0.066274 19 1 0 -2.211538 -0.001381 1.476972 20 6 0 2.052764 0.730978 -0.672625 21 1 0 2.570287 1.225328 -1.490689 22 6 0 2.053236 -0.729545 -0.673372 23 1 0 2.571088 -1.222721 -1.491937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830368 0.000000 3 C 1.500144 2.572381 0.000000 4 H 2.140110 3.332121 1.110764 0.000000 5 H 2.116377 3.299081 1.111876 1.768953 0.000000 6 C 2.572382 1.500145 1.542807 2.188478 2.174274 7 H 3.332160 2.140123 2.188486 2.304668 2.888648 8 H 3.299059 2.116371 2.174278 2.888680 2.262894 9 H 3.913862 1.089108 3.536759 4.193371 4.216536 10 H 1.089107 3.913860 2.192117 2.465206 2.545656 11 C 3.341467 2.711768 3.387935 3.353073 4.494439 12 H 3.869821 2.600148 4.025449 4.208788 5.089945 13 C 2.712279 3.340759 3.066227 2.853362 4.141881 14 H 2.600400 3.868960 3.424406 3.320558 4.397893 15 O 4.044234 3.122532 3.549095 3.261192 4.577838 16 O 3.122884 4.043673 2.999454 2.293166 3.959592 17 C 4.003177 4.002778 3.403223 2.685376 4.340557 18 H 4.998970 4.998571 4.479722 3.690232 5.394270 19 H 4.033987 4.033719 3.067005 2.254996 3.815270 20 C 2.437266 1.344040 2.917845 3.763040 3.625567 21 H 3.387267 2.131830 4.002785 4.831214 4.676374 22 C 1.344039 2.437264 2.502100 3.285497 3.136825 23 H 2.131828 3.387267 3.499343 4.206993 4.040878 6 7 8 9 10 6 C 0.000000 7 H 1.110763 0.000000 8 H 1.111876 1.768933 0.000000 9 H 2.192115 2.465203 2.545657 0.000000 10 H 3.536762 4.193414 4.216518 4.993044 0.000000 11 C 3.066022 2.853057 4.141577 3.078460 4.025061 12 H 3.424408 3.320475 4.397717 2.694935 4.664143 13 C 3.387552 3.352594 4.494088 4.024118 3.079365 14 H 4.024934 4.208231 5.089491 4.663103 2.695726 15 O 2.999258 2.292847 3.959251 3.269783 4.726987 16 O 3.548781 3.260728 4.577609 4.726230 3.270495 17 C 3.402988 2.684977 4.340307 4.402881 4.403519 18 H 4.479501 3.689874 5.394022 5.297596 5.298257 19 H 3.066831 2.254665 3.815093 4.447845 4.448274 20 C 2.502102 3.285528 3.136804 2.132151 3.440713 21 H 3.499345 4.207021 4.040859 2.501668 4.299014 22 C 2.917842 3.763078 3.625534 3.440716 2.132147 23 H 4.002783 4.831260 4.676336 4.299019 2.501661 11 12 13 14 15 11 C 0.000000 12 H 1.068076 0.000000 13 C 1.345395 2.245821 0.000000 14 H 2.245820 2.900950 1.068077 0.000000 15 O 1.406998 2.069126 2.262295 3.323882 0.000000 16 O 2.262289 3.323875 1.406990 2.069122 2.332648 17 C 2.288031 3.258478 2.288033 3.258487 1.456862 18 H 2.944936 3.835500 2.944956 3.835567 2.082776 19 H 3.044791 3.959955 3.044775 3.959911 2.084066 20 C 2.926143 2.710676 3.244397 3.403171 3.829821 21 H 3.464415 2.935937 3.910805 3.964581 4.486993 22 C 3.244879 3.403930 2.926274 2.710487 4.251607 23 H 3.911407 3.965467 3.464698 2.935944 5.083950 16 17 18 19 20 16 O 0.000000 17 C 1.456863 0.000000 18 H 2.082771 1.098480 0.000000 19 H 2.084070 1.096467 1.862615 0.000000 20 C 4.251219 4.616661 5.578335 4.831292 0.000000 21 H 5.083464 5.435970 6.316981 5.760006 1.086941 22 C 3.829846 4.616840 5.578520 4.831407 1.460523 23 H 4.487111 5.436233 6.317264 5.760174 2.181026 21 22 23 21 H 0.000000 22 C 2.181026 0.000000 23 H 2.448050 1.086942 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990746 1.0035330 0.9501470 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8538084895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.462826258540E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007356824 -0.000667969 0.004031407 2 6 0.007363201 0.000668995 0.004036108 3 6 0.002341822 -0.000025776 0.001163456 4 1 0.000131286 0.000054606 -0.000456954 5 1 -0.000314940 -0.000011916 0.000356757 6 6 0.002348307 0.000025743 0.001167035 7 1 0.000132054 -0.000053419 -0.000456264 8 1 -0.000313790 0.000010589 0.000357094 9 1 0.001141286 0.000079745 0.000661081 10 1 0.001140575 -0.000079662 0.000660551 11 6 -0.006501119 -0.000033943 -0.004456442 12 1 -0.000476359 0.000000197 -0.000307943 13 6 -0.006500726 0.000035457 -0.004455872 14 1 -0.000476763 -0.000000115 -0.000308279 15 8 -0.003669903 -0.000127915 -0.001312272 16 8 -0.003664717 0.000126345 -0.001305729 17 6 -0.001766090 -0.000001262 0.000389650 18 1 -0.000200546 -0.000000419 0.000209695 19 1 0.000031697 0.000000166 0.000000844 20 6 0.000976906 0.000098654 0.000085641 21 1 -0.000026308 -0.000010888 -0.000071478 22 6 0.000973974 -0.000098141 0.000083594 23 1 -0.000026672 0.000010929 -0.000071683 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363201 RMS 0.002155003 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 = 0.003646355 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 4.12322 # 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 1.378258 -1.416392 0.262362 2 6 0 1.377359 1.416428 0.263828 3 6 0 0.762024 -0.772198 1.468779 4 1 0 -0.274582 -1.152451 1.592647 5 1 0 1.318993 -1.133116 2.360566 6 6 0 0.761559 0.770594 1.469591 7 1 0 -0.275261 1.150104 1.593931 8 1 0 1.318354 1.130913 2.361730 9 1 0 1.269779 2.499423 0.221908 10 1 0 1.271369 -2.499411 0.219317 11 6 0 -0.846407 0.673307 -1.161730 12 1 0 -0.361045 1.451614 -1.708892 13 6 0 -0.846051 -0.671910 -1.162586 14 1 0 -0.360203 -1.449259 -1.710681 15 8 0 -1.725875 1.165992 -0.180067 16 8 0 -1.725325 -1.166311 -0.181623 17 6 0 -2.382867 -0.000698 0.394170 18 1 0 -3.432950 -0.000735 0.071632 19 1 0 -2.210548 -0.001377 1.477006 20 6 0 2.054937 0.731115 -0.672463 21 1 0 2.569862 1.225126 -1.492432 22 6 0 2.055403 -0.729680 -0.673215 23 1 0 2.570655 -1.222518 -1.493685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832820 0.000000 3 C 1.500058 2.573058 0.000000 4 H 2.138038 3.330738 1.111075 0.000000 5 H 2.118069 3.301498 1.111648 1.769055 0.000000 6 C 2.573058 1.500058 1.542792 2.187884 2.174553 7 H 3.330782 2.138050 2.187891 2.302556 2.888333 8 H 3.301469 2.118064 2.174557 2.888371 2.264029 9 H 3.917527 1.089133 3.537797 4.195255 4.215640 10 H 1.089132 3.917526 2.191769 2.467854 2.540468 11 C 3.368088 2.744008 3.405306 3.353650 4.512060 12 H 3.890562 2.629622 4.037847 4.205805 5.105276 13 C 2.744500 3.367397 3.085456 2.854612 4.160857 14 H 2.629871 3.889726 3.439006 3.317741 4.415280 15 O 4.062031 3.144809 3.558779 3.259439 4.583877 16 O 3.145138 4.061480 3.010989 2.291917 3.966321 17 C 4.020898 4.020514 3.411793 2.684725 4.341987 18 H 5.018784 5.018403 4.488316 3.689881 5.394670 19 H 4.044399 4.044138 3.070898 2.255285 3.810403 20 C 2.437945 1.343654 2.918302 3.755690 3.635414 21 H 3.387749 2.131456 4.003292 4.823013 4.687384 22 C 1.343652 2.437944 2.502553 3.277453 3.147838 23 H 2.131455 3.387749 3.500018 4.198301 4.053381 6 7 8 9 10 6 C 0.000000 7 H 1.111074 0.000000 8 H 1.111649 1.769037 0.000000 9 H 2.191768 2.467845 2.540475 0.000000 10 H 3.537800 4.195306 4.215613 4.998836 0.000000 11 C 3.085266 2.854332 4.160572 3.118878 4.056896 12 H 3.439009 3.317666 4.415110 2.735961 4.689708 13 C 3.404935 3.353196 4.511721 4.055973 3.119757 14 H 4.037354 4.205278 5.104838 4.688692 2.736739 15 O 3.010820 2.291637 3.966017 3.303569 4.751648 16 O 3.558469 3.258996 4.583652 4.750905 3.304252 17 C 3.411573 2.684357 4.341759 4.429684 4.430302 18 H 4.488111 3.689556 5.394448 5.328137 5.328772 19 H 3.070735 2.254976 3.810245 4.465641 4.466061 20 C 2.502555 3.277487 3.147812 2.131499 3.441736 21 H 3.500019 4.198332 4.053358 2.500602 4.299808 22 C 2.918299 3.755733 3.635373 3.441738 2.131495 23 H 4.003290 4.823064 4.687336 4.299812 2.500595 11 12 13 14 15 11 C 0.000000 12 H 1.068047 0.000000 13 C 1.345218 2.245670 0.000000 14 H 2.245669 2.900873 1.068048 0.000000 15 O 1.407076 2.069215 2.262150 3.323760 0.000000 16 O 2.262145 3.323754 1.407070 2.069212 2.332304 17 C 2.288190 3.258810 2.288191 3.258818 1.456897 18 H 2.943759 3.836168 2.943777 3.836227 2.082957 19 H 3.046146 3.960025 3.046132 3.959986 2.084118 20 C 2.942877 2.725853 3.259514 3.415381 3.837462 21 H 3.476315 2.947603 3.921224 3.973065 4.492122 22 C 3.259988 3.416122 2.943001 2.725671 4.258501 23 H 3.921819 3.973935 3.476589 2.947613 5.088295 16 17 18 19 20 16 O 0.000000 17 C 1.456898 0.000000 18 H 2.082952 1.098502 0.000000 19 H 2.084122 1.096462 1.862617 0.000000 20 C 4.258113 4.622484 5.586250 4.832300 0.000000 21 H 5.087811 5.439800 6.323194 5.759704 1.086989 22 C 3.837475 4.622657 5.586428 4.832413 1.460795 23 H 4.492228 5.440057 6.323468 5.759869 2.181067 21 22 23 21 H 0.000000 22 C 2.181067 0.000000 23 H 2.447645 1.086989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939682 0.9959659 0.9444260 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3552696528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.476371101201E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.006573756 -0.000487805 0.003557485 2 6 0.006579321 0.000488620 0.003561413 3 6 0.002284458 -0.000021557 0.001107564 4 1 0.000144435 0.000048941 -0.000390098 5 1 -0.000253098 -0.000011472 0.000306061 6 6 0.002290262 0.000021575 0.001110794 7 1 0.000145109 -0.000047867 -0.000389444 8 1 -0.000252030 0.000010326 0.000306368 9 1 0.001015841 0.000048586 0.000583271 10 1 0.001015181 -0.000048531 0.000582818 11 6 -0.005780061 -0.000024080 -0.003830874 12 1 -0.000443321 -0.000000541 -0.000283489 13 6 -0.005779953 0.000025226 -0.003830618 14 1 -0.000443673 0.000000610 -0.000283776 15 8 -0.003614712 -0.000099735 -0.001394046 16 8 -0.003610020 0.000098564 -0.001388367 17 6 -0.001670668 -0.000001117 0.000327016 18 1 -0.000191023 -0.000000387 0.000207836 19 1 0.000042960 0.000000154 -0.000006578 20 6 0.000987126 0.000079170 0.000129765 21 1 -0.000012092 -0.000007482 -0.000055462 22 6 0.000984602 -0.000078719 0.000127999 23 1 -0.000012403 0.000007519 -0.000055640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579321 RMS 0.001942442 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 = 0.003888770 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 4.38095 # 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 1.393210 -1.417378 0.270458 2 6 0 1.392324 1.417415 0.271933 3 6 0 0.767476 -0.772185 1.471336 4 1 0 -0.271273 -1.151398 1.582477 5 1 0 1.313099 -1.133725 2.369581 6 6 0 0.767025 0.770582 1.472156 7 1 0 -0.271932 1.149078 1.583779 8 1 0 1.312488 1.131491 2.370752 9 1 0 1.297035 2.501849 0.237540 10 1 0 1.298608 -2.501834 0.234935 11 6 0 -0.859547 0.673236 -1.170319 12 1 0 -0.373143 1.451551 -1.716509 13 6 0 -0.859189 -0.671836 -1.171176 14 1 0 -0.372311 -1.449195 -1.718305 15 8 0 -1.732365 1.165847 -0.182632 16 8 0 -1.731807 -1.166168 -0.184179 17 6 0 -2.386791 -0.000700 0.394896 18 1 0 -3.438460 -0.000746 0.077518 19 1 0 -2.209164 -0.001373 1.476879 20 6 0 2.057394 0.731223 -0.672174 21 1 0 2.569776 1.224979 -1.493941 22 6 0 2.057854 -0.729787 -0.672929 23 1 0 2.570561 -1.222369 -1.495199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834794 0.000000 3 C 1.499975 2.573587 0.000000 4 H 2.136034 3.329246 1.111375 0.000000 5 H 2.119716 3.303744 1.111423 1.769203 0.000000 6 C 2.573588 1.499976 1.542767 2.187290 2.174846 7 H 3.329295 2.136045 2.187296 2.300477 2.888079 8 H 3.303708 2.119710 2.174849 2.888123 2.265216 9 H 3.920545 1.089155 3.538641 4.196982 4.214648 10 H 1.089154 3.920545 2.191455 2.470642 2.535478 11 C 3.394322 2.775755 3.422687 3.354585 4.529502 12 H 3.911368 2.659312 4.050725 4.203454 5.120859 13 C 2.776228 3.393648 3.104671 2.856261 4.179610 14 H 2.659559 3.910554 3.454167 3.315728 4.432938 15 O 4.080143 3.167585 3.569424 3.258838 4.590934 16 O 3.167891 4.079600 3.023635 2.292259 3.974192 17 C 4.038672 4.038302 3.421011 2.685120 4.344228 18 H 5.038761 5.038398 4.497527 3.690525 5.395786 19 H 4.054334 4.054081 3.074828 2.255910 3.805978 20 C 2.438479 1.343323 2.918691 3.748386 3.644761 21 H 3.388135 2.131135 4.003725 4.814880 4.697821 22 C 1.343321 2.438478 2.502948 3.269471 3.158274 23 H 2.131133 3.388135 3.500587 4.189647 4.065168 6 7 8 9 10 6 C 0.000000 7 H 1.111373 0.000000 8 H 1.111423 1.769187 0.000000 9 H 2.191454 2.470628 2.535491 0.000000 10 H 3.538644 4.197039 4.214612 5.003684 0.000000 11 C 3.104494 2.856006 4.179344 3.158597 4.088208 12 H 3.454169 3.315664 4.432775 2.776856 4.715098 13 C 3.422330 3.354158 4.529175 4.087305 3.159451 14 H 4.050251 4.202958 5.120437 4.714106 2.777619 15 O 3.023493 2.292020 3.973926 3.337471 4.776301 16 O 3.569118 3.258417 4.590713 4.775571 3.338125 17 C 3.420807 2.684784 4.344023 4.456242 4.456840 18 H 4.497340 3.690233 5.395590 5.358498 5.359108 19 H 3.074676 2.255623 3.805840 4.482802 4.483213 20 C 2.502948 3.269508 3.158243 2.130925 3.442566 21 H 3.500588 4.189680 4.065140 2.499658 4.300467 22 C 2.918687 3.748435 3.644712 3.442568 2.130921 23 H 4.003722 4.814938 4.697763 4.300471 2.499652 11 12 13 14 15 11 C 0.000000 12 H 1.068029 0.000000 13 C 1.345073 2.245530 0.000000 14 H 2.245529 2.900747 1.068030 0.000000 15 O 1.407126 2.069272 2.262020 3.323625 0.000000 16 O 2.262016 3.323621 1.407120 2.069269 2.332016 17 C 2.288355 3.259117 2.288356 3.259124 1.456930 18 H 2.943152 3.837169 2.943168 3.837220 2.083117 19 H 3.047003 3.959759 3.046990 3.959725 2.084159 20 C 2.959739 2.741719 3.274758 3.428130 3.845884 21 H 3.488467 2.960008 3.931907 3.982138 4.497938 22 C 3.275225 3.428855 2.959856 2.741543 4.266097 23 H 3.932493 3.982992 3.488734 2.960020 5.093288 16 17 18 19 20 16 O 0.000000 17 C 1.456931 0.000000 18 H 2.083113 1.098515 0.000000 19 H 2.084163 1.096467 1.862628 0.000000 20 C 4.265709 4.628729 5.594839 4.833078 0.000000 21 H 5.092806 5.444039 6.330149 5.759165 1.087029 22 C 3.845886 4.628897 5.595010 4.833188 1.461011 23 H 4.498033 5.444288 6.330414 5.759327 2.181108 21 22 23 21 H 0.000000 22 C 2.181109 0.000000 23 H 2.447348 1.087029 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891483 0.9882480 0.9385311 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8511101841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.488511363285E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.005846053 -0.000349531 0.003117174 2 6 0.005850923 0.000350176 0.003120465 3 6 0.002217743 -0.000018843 0.001045466 4 1 0.000153292 0.000043731 -0.000327941 5 1 -0.000196061 -0.000010623 0.000260902 6 6 0.002222892 0.000018906 0.001048365 7 1 0.000153874 -0.000042770 -0.000327336 8 1 -0.000195085 0.000009647 0.000261183 9 1 0.000895199 0.000024460 0.000508520 10 1 0.000894593 -0.000024425 0.000508137 11 6 -0.005125584 -0.000017117 -0.003278568 12 1 -0.000407639 -0.000000955 -0.000256444 13 6 -0.005125606 0.000017951 -0.003278458 14 1 -0.000407939 0.000001010 -0.000256682 15 8 -0.003538126 -0.000073536 -0.001440466 16 8 -0.003533988 0.000072684 -0.001435639 17 6 -0.001579386 -0.000000984 0.000271535 18 1 -0.000180730 -0.000000353 0.000203829 19 1 0.000050867 0.000000140 -0.000013349 20 6 0.001002625 0.000064645 0.000176890 21 1 0.000000932 -0.000005222 -0.000041409 22 6 0.001000481 -0.000064244 0.000175389 23 1 0.000000670 0.000005253 -0.000041562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850923 RMS 0.001749303 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 = 0.004084407 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.63867 # 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 1.408034 -1.418158 0.278369 2 6 0 1.407160 1.418197 0.279852 3 6 0 0.773378 -0.772169 1.474027 4 1 0 -0.267279 -1.150358 1.572994 5 1 0 1.308194 -1.134346 2.378222 6 6 0 0.772940 0.770566 1.474854 7 1 0 -0.267918 1.148066 1.574315 8 1 0 1.307612 1.132081 2.379400 9 1 0 1.323761 2.503832 0.252700 10 1 0 1.325316 -2.503815 0.250083 11 6 0 -0.872560 0.673178 -1.178523 12 1 0 -0.385513 1.451473 -1.724147 13 6 0 -0.872203 -0.671776 -1.179379 14 1 0 -0.384689 -1.449115 -1.725951 15 8 0 -1.739442 1.165734 -0.185564 16 8 0 -1.738876 -1.166057 -0.187102 17 6 0 -2.390938 -0.000703 0.395566 18 1 0 -3.444327 -0.000756 0.083923 19 1 0 -2.207410 -0.001369 1.476580 20 6 0 2.060188 0.731309 -0.671724 21 1 0 2.570086 1.224870 -1.495196 22 6 0 2.060642 -0.729873 -0.672483 23 1 0 2.570863 -1.222259 -1.496458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836356 0.000000 3 C 1.499896 2.573992 0.000000 4 H 2.134115 3.327677 1.111660 0.000000 5 H 2.121298 3.305817 1.111202 1.769396 0.000000 6 C 2.573992 1.499897 1.542736 2.186695 2.175146 7 H 3.327732 2.134126 2.186700 2.298424 2.887871 8 H 3.305774 2.121291 2.175149 2.887923 2.266427 9 H 3.922979 1.089172 3.539313 4.198534 4.213599 10 H 1.089171 3.922979 2.191181 2.473520 2.530755 11 C 3.420135 2.806961 3.440081 3.355964 4.546786 12 H 3.932132 2.689014 4.063979 4.201743 5.136588 13 C 2.807418 3.419479 3.123872 2.858414 4.198169 14 H 2.689258 3.931341 3.469759 3.314525 4.450749 15 O 4.098578 3.190839 3.581058 3.259459 4.599070 16 O 3.191122 4.098043 3.037419 2.294293 3.983281 17 C 4.056490 4.056134 3.430909 2.686629 4.347373 18 H 5.058878 5.058532 4.507383 3.692228 5.397711 19 H 4.063797 4.063551 3.078838 2.256896 3.802114 20 C 2.438891 1.343039 2.919001 3.741194 3.653537 21 H 3.388435 2.130860 4.004073 4.806884 4.707615 22 C 1.343038 2.438889 2.503266 3.261624 3.168056 23 H 2.130858 3.388435 3.501044 4.181119 4.076176 6 7 8 9 10 6 C 0.000000 7 H 1.111658 0.000000 8 H 1.111203 1.769382 0.000000 9 H 2.191180 2.473501 2.530773 0.000000 10 H 3.539316 4.198598 4.213555 5.007648 0.000000 11 C 3.123709 2.858185 4.197923 3.197424 4.118842 12 H 3.469763 3.314474 4.450594 2.817269 4.740129 13 C 3.439738 3.355564 4.546471 4.117960 3.198252 14 H 4.063525 4.201278 5.136181 4.739161 2.818017 15 O 3.037302 2.294093 3.983052 3.371319 4.800846 16 O 3.580757 3.259059 4.598854 4.800130 3.371943 17 C 3.430721 2.686323 4.347191 4.482421 4.483000 18 H 4.507213 3.691969 5.397542 5.388516 5.389101 19 H 3.078697 2.256631 3.801996 4.499231 4.499632 20 C 2.503266 3.261664 3.168019 2.130427 3.443225 21 H 3.501045 4.181155 4.076143 2.498842 4.300993 22 C 2.918998 3.741249 3.653480 3.443225 2.130424 23 H 4.004070 4.806950 4.707547 4.300997 2.498836 11 12 13 14 15 11 C 0.000000 12 H 1.068018 0.000000 13 C 1.344954 2.245401 0.000000 14 H 2.245400 2.900588 1.068019 0.000000 15 O 1.407148 2.069301 2.261906 3.323489 0.000000 16 O 2.261902 3.323486 1.407142 2.069299 2.331792 17 C 2.288524 3.259406 2.288525 3.259412 1.456961 18 H 2.943118 3.838545 2.943131 3.838589 2.083256 19 H 3.047361 3.959130 3.047350 3.959101 2.084190 20 C 2.976782 2.758203 3.290178 3.441375 3.855160 21 H 3.500922 2.973101 3.942886 3.991758 4.504515 22 C 3.290638 3.442084 2.976894 2.758033 4.274465 23 H 3.943466 3.992598 3.501181 2.973116 5.098988 16 17 18 19 20 16 O 0.000000 17 C 1.456962 0.000000 18 H 2.083253 1.098521 0.000000 19 H 2.084193 1.096483 1.862648 0.000000 20 C 4.274077 4.635458 5.604159 4.833676 0.000000 21 H 5.098508 5.448740 6.337896 5.758436 1.087062 22 C 3.855151 4.635621 5.604323 4.833783 1.461182 23 H 4.504600 5.448984 6.338152 5.758596 2.181148 21 22 23 21 H 0.000000 22 C 2.181148 0.000000 23 H 2.447129 1.087063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846171 0.9803817 0.9324519 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3409207456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499369247869E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.005172587 -0.000245404 0.002710539 2 6 0.005176842 0.000245918 0.002713296 3 6 0.002140659 -0.000016978 0.000978648 4 1 0.000158052 0.000038904 -0.000270933 5 1 -0.000144441 -0.000009589 0.000221083 6 6 0.002145189 0.000017084 0.000981225 7 1 0.000158552 -0.000038054 -0.000270384 8 1 -0.000143565 0.000008766 0.000221341 9 1 0.000781056 0.000006775 0.000437987 10 1 0.000780504 -0.000006757 0.000437664 11 6 -0.004534749 -0.000012191 -0.002793764 12 1 -0.000370953 -0.000001146 -0.000228395 13 6 -0.004534816 0.000012773 -0.002793710 14 1 -0.000371199 0.000001188 -0.000228582 15 8 -0.003439711 -0.000050860 -0.001453870 16 8 -0.003436154 0.000050243 -0.001449836 17 6 -0.001492674 -0.000000859 0.000222380 18 1 -0.000169791 -0.000000319 0.000197623 19 1 0.000055409 0.000000127 -0.000019461 20 6 0.001022349 0.000053422 0.000223220 21 1 0.000013268 -0.000003752 -0.000028945 22 6 0.001020536 -0.000053072 0.000221948 23 1 0.000013050 0.000003780 -0.000029074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176842 RMS 0.001574032 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 = 0.004216657 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.89639 # 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 1.422685 -1.418764 0.286051 2 6 0 1.421823 1.418804 0.287542 3 6 0 0.779740 -0.772153 1.476839 4 1 0 -0.262602 -1.149330 1.564296 5 1 0 1.304380 -1.134966 2.386464 6 6 0 0.779315 0.770551 1.477673 7 1 0 -0.263222 1.147065 1.565635 8 1 0 1.303826 1.132672 2.387648 9 1 0 1.349759 2.505411 0.267254 10 1 0 1.351297 -2.505393 0.264625 11 6 0 -0.885445 0.673130 -1.186337 12 1 0 -0.398060 1.451384 -1.731709 13 6 0 -0.885088 -0.671727 -1.187193 14 1 0 -0.397244 -1.449025 -1.733519 15 8 0 -1.747118 1.165654 -0.188846 16 8 0 -1.746544 -1.165977 -0.190375 17 6 0 -2.395328 -0.000705 0.396175 18 1 0 -3.450553 -0.000767 0.090822 19 1 0 -2.205334 -0.001365 1.476097 20 6 0 2.063378 0.731378 -0.671082 21 1 0 2.570865 1.224787 -1.496170 22 6 0 2.063827 -0.729940 -0.671844 23 1 0 2.571635 -1.222176 -1.497437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837568 0.000000 3 C 1.499820 2.574294 0.000000 4 H 2.132298 3.326064 1.111930 0.000000 5 H 2.122798 3.307719 1.110989 1.769632 0.000000 6 C 2.574293 1.499820 1.542704 2.186101 2.175451 7 H 3.326123 2.132309 2.186105 2.296396 2.887698 8 H 3.307668 2.122791 2.175454 2.887757 2.267638 9 H 3.924897 1.089183 3.539836 4.199900 4.212535 10 H 1.089183 3.924897 2.190950 2.476433 2.526356 11 C 3.445491 2.837575 3.457484 3.357868 4.563929 12 H 3.952748 2.718531 4.077513 4.200680 5.152364 13 C 2.838015 3.444851 3.143057 2.861169 4.216561 14 H 2.718772 3.951978 3.485663 3.314141 4.468603 15 O 4.117328 3.214531 3.593691 3.261356 4.608330 16 O 3.214793 4.116801 3.052346 2.298094 3.993645 17 C 4.074339 4.073996 3.441515 2.689306 4.351510 18 H 5.079102 5.078772 4.517905 3.695045 5.400534 19 H 4.072806 4.072568 3.082983 2.258276 3.798936 20 C 2.439201 1.342798 2.919228 3.734188 3.661680 21 H 3.388656 2.130626 4.004332 4.799106 4.716700 22 C 1.342797 2.439199 2.503498 3.253995 3.177114 23 H 2.130625 3.388656 3.501389 4.172818 4.086346 6 7 8 9 10 6 C 0.000000 7 H 1.111928 0.000000 8 H 1.110990 1.769620 0.000000 9 H 2.190950 2.476410 2.526379 0.000000 10 H 3.539839 4.199970 4.212482 5.010805 0.000000 11 C 3.142908 2.860967 4.216333 3.235169 4.148652 12 H 3.485668 3.314102 4.468456 2.856869 4.764628 13 C 3.457155 3.357497 4.563628 4.147790 3.235974 14 H 4.077078 4.200246 5.151973 4.763683 2.857602 15 O 3.052254 2.297933 3.993453 3.404941 4.825183 16 O 3.593396 3.260979 4.608119 4.824481 3.405537 17 C 3.441342 2.689032 4.351351 4.508094 4.508654 18 H 4.517751 3.694817 5.400391 5.418031 5.418590 19 H 3.082853 2.258032 3.798838 4.514855 4.515246 20 C 2.503498 3.254039 3.177072 2.130005 3.443732 21 H 3.501389 4.172858 4.086308 2.498151 4.301394 22 C 2.919224 3.734250 3.661615 3.443733 2.130002 23 H 4.004329 4.799180 4.716623 4.301397 2.498146 11 12 13 14 15 11 C 0.000000 12 H 1.068014 0.000000 13 C 1.344857 2.245282 0.000000 14 H 2.245281 2.900409 1.068015 0.000000 15 O 1.407142 2.069306 2.261805 3.323360 0.000000 16 O 2.261802 3.323357 1.407138 2.069304 2.331632 17 C 2.288699 3.259683 2.288700 3.259688 1.456990 18 H 2.943646 3.840323 2.943658 3.840360 2.083374 19 H 3.047229 3.958123 3.047220 3.958099 2.084209 20 C 2.994067 2.775250 3.305832 3.455081 3.865362 21 H 3.513744 2.986861 3.954218 4.001909 4.511936 22 C 3.306284 3.455774 2.994174 2.775087 4.283674 23 H 3.954790 4.002735 3.513998 2.986877 5.105464 16 17 18 19 20 16 O 0.000000 17 C 1.456990 0.000000 18 H 2.083371 1.098518 0.000000 19 H 2.084212 1.096508 1.862675 0.000000 20 C 4.283286 4.642740 5.614265 4.834169 0.000000 21 H 5.104985 5.453977 6.346495 5.757594 1.087091 22 C 3.865342 4.642899 5.614423 4.834275 1.461318 23 H 4.512010 5.454216 6.346743 5.757752 2.181183 21 22 23 21 H 0.000000 22 C 2.181183 0.000000 23 H 2.446963 1.087091 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803783 0.9723716 0.9261814 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8244277701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.509061537638E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004552465 -0.000168528 0.002337658 2 6 0.004556180 0.000168940 0.002339975 3 6 0.002052503 -0.000015458 0.000908211 4 1 0.000159017 0.000034373 -0.000219408 5 1 -0.000098690 -0.000008501 0.000186300 6 6 0.002056453 0.000015601 0.000910484 7 1 0.000159443 -0.000033628 -0.000218918 8 1 -0.000097916 0.000007814 0.000186535 9 1 0.000674641 -0.000005237 0.000372533 10 1 0.000674146 0.000005242 0.000372264 11 6 -0.004003885 -0.000008671 -0.002370205 12 1 -0.000334515 -0.000001187 -0.000200540 13 6 -0.004003948 0.000009049 -0.002370156 14 1 -0.000334709 0.000001215 -0.000200678 15 8 -0.003319852 -0.000032418 -0.001437237 16 8 -0.003316870 0.000031972 -0.001433923 17 6 -0.001410732 -0.000000743 0.000178621 18 1 -0.000158360 -0.000000285 0.000189214 19 1 0.000056692 0.000000115 -0.000024886 20 6 0.001044698 0.000044318 0.000265556 21 1 0.000025120 -0.000002806 -0.000017889 22 6 0.001043174 -0.000044008 0.000264485 23 1 0.000024943 0.000002830 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556180 RMS 0.001415055 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 = 0.004270586 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.15411 # 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 1.437111 -1.419224 0.293461 2 6 0 1.436261 1.419265 0.294959 3 6 0 0.786560 -0.772138 1.479758 4 1 0 -0.257257 -1.148316 1.556469 5 1 0 1.301742 -1.135574 2.394280 6 6 0 0.786147 0.770537 1.480600 7 1 0 -0.257859 1.146078 1.557827 8 1 0 1.301216 1.133253 2.395472 9 1 0 1.374842 2.506631 0.281074 10 1 0 1.376361 -2.506612 0.278433 11 6 0 -0.898202 0.673090 -1.193761 12 1 0 -0.410699 1.451290 -1.739106 13 6 0 -0.897845 -0.671686 -1.194616 14 1 0 -0.409890 -1.448930 -1.740921 15 8 0 -1.755396 1.165605 -0.192455 16 8 0 -1.754816 -1.165929 -0.193977 17 6 0 -2.399982 -0.000707 0.396716 18 1 0 -3.457140 -0.000778 0.098166 19 1 0 -2.203004 -0.001361 1.475421 20 6 0 2.067029 0.731432 -0.670222 21 1 0 2.572203 1.224722 -1.496831 22 6 0 2.067474 -0.729994 -0.670987 23 1 0 2.572967 -1.222109 -1.498102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838490 0.000000 3 C 1.499746 2.574512 0.000000 4 H 2.130602 3.324437 1.112181 0.000000 5 H 2.124200 3.309448 1.110787 1.769906 0.000000 6 C 2.574511 1.499747 1.542675 2.185507 2.175754 7 H 3.324502 2.130612 2.185511 2.294394 2.887549 8 H 3.309390 2.124193 2.175757 2.887615 2.268827 9 H 3.926369 1.089188 3.540233 4.201073 4.211489 10 H 1.089187 3.926369 2.190764 2.479325 2.522325 11 C 3.470345 2.867538 3.474883 3.360371 4.580945 12 H 3.973107 2.747673 4.091228 4.200275 5.168095 13 C 2.867962 3.469721 3.162213 2.864612 4.234803 14 H 2.747909 3.972358 3.501759 3.314581 4.486398 15 O 4.136370 3.238609 3.607310 3.264565 4.618735 16 O 3.238850 4.135850 3.068396 2.303705 4.005314 17 C 4.092204 4.091874 3.452845 2.693196 4.356713 18 H 5.099395 5.099081 4.529105 3.699020 5.404337 19 H 4.081398 4.081166 3.087331 2.260090 3.796575 20 C 2.439427 1.342593 2.919373 3.727454 3.669134 21 H 3.388810 2.130428 4.004505 4.791638 4.725020 22 C 1.342593 2.439425 2.503642 3.246679 3.185389 23 H 2.130427 3.388809 3.501625 4.164855 4.095625 6 7 8 9 10 6 C 0.000000 7 H 1.112179 0.000000 8 H 1.110788 1.769895 0.000000 9 H 2.190764 2.479297 2.522354 0.000000 10 H 3.540235 4.201150 4.211427 5.013244 0.000000 11 C 3.162077 2.864435 4.234593 3.271656 4.177499 12 H 3.501767 3.314556 4.486261 2.895346 4.788427 13 C 3.474567 3.360028 4.580656 4.176657 3.272437 14 H 4.090811 4.199871 5.167717 4.787504 2.896062 15 O 3.068327 2.303581 4.005158 3.438164 4.849207 16 O 3.607021 3.264211 4.618529 4.848518 3.438731 17 C 3.452686 2.692951 4.356576 4.533146 4.533687 18 H 4.528967 3.698823 5.404220 5.446890 5.447425 19 H 3.087212 2.259866 3.796498 4.529621 4.530003 20 C 2.503642 3.246727 3.185343 2.129652 3.444110 21 H 3.501625 4.164898 4.095583 2.497582 4.301680 22 C 2.919369 3.727523 3.669061 3.444111 2.129649 23 H 4.004501 4.791720 4.724934 4.301683 2.497576 11 12 13 14 15 11 C 0.000000 12 H 1.068014 0.000000 13 C 1.344777 2.245174 0.000000 14 H 2.245173 2.900220 1.068016 0.000000 15 O 1.407112 2.069289 2.261716 3.323240 0.000000 16 O 2.261713 3.323238 1.407109 2.069288 2.331534 17 C 2.288878 3.259951 2.288879 3.259955 1.457016 18 H 2.944714 3.842509 2.944723 3.842541 2.083469 19 H 3.046625 3.956733 3.046617 3.956712 2.084220 20 C 3.011659 2.792821 3.321778 3.469223 3.876558 21 H 3.527019 3.001289 3.965972 4.012590 4.520289 22 C 3.322223 3.469902 3.011761 2.792662 4.293788 23 H 3.966537 4.013404 3.527266 3.001307 5.112790 16 17 18 19 20 16 O 0.000000 17 C 1.457017 0.000000 18 H 2.083466 1.098506 0.000000 19 H 2.084222 1.096543 1.862711 0.000000 20 C 4.293401 4.650653 5.625211 4.834662 0.000000 21 H 5.112312 5.459837 6.356009 5.756750 1.087115 22 C 3.876529 4.650807 5.625364 4.834765 1.461426 23 H 4.520354 5.460071 6.356250 5.756906 2.181211 21 22 23 21 H 0.000000 22 C 2.181212 0.000000 23 H 2.446832 1.087116 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764371 0.9642256 0.9197161 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3015535081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000326 0.000000 0.000209 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) = -0.517698638202E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003985016 -0.000112973 0.001998575 2 6 0.003988249 0.000113311 0.002000521 3 6 0.001953132 -0.000013973 0.000835002 4 1 0.000156600 0.000030066 -0.000173623 5 1 -0.000059108 -0.000007427 0.000156167 6 6 0.001956548 0.000014147 0.000836985 7 1 0.000156962 -0.000029421 -0.000173192 8 1 -0.000058433 0.000006859 0.000156380 9 1 0.000576835 -0.000012468 0.000312767 10 1 0.000576394 0.000012464 0.000312541 11 6 -0.003528764 -0.000006148 -0.002001548 12 1 -0.000299265 -0.000001127 -0.000173750 13 6 -0.003528808 0.000006360 -0.002001484 14 1 -0.000299410 0.000001145 -0.000173846 15 8 -0.003179848 -0.000018285 -0.001394102 16 8 -0.003177406 0.000017958 -0.001391415 17 6 -0.001333632 -0.000000638 0.000139366 18 1 -0.000146642 -0.000000250 0.000178682 19 1 0.000054928 0.000000103 -0.000029571 20 6 0.001067559 0.000036542 0.000301440 21 1 0.000036475 -0.000002183 -0.000008174 22 6 0.001066286 -0.000036267 0.000300539 23 1 0.000036333 0.000002204 -0.000008259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988249 RMS 0.001270854 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 = 0.004236976 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.41182 # 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 1.451262 -1.419566 0.300552 2 6 0 1.450423 1.419609 0.302057 3 6 0 0.793823 -0.772126 1.482763 4 1 0 -0.251274 -1.147319 1.549582 5 1 0 1.300338 -1.136159 2.401650 6 6 0 0.793422 0.770525 1.483612 7 1 0 -0.251858 1.145107 1.550958 8 1 0 1.299839 1.133813 2.402848 9 1 0 1.398834 2.507543 0.294043 10 1 0 1.400336 -2.507522 0.291391 11 6 0 -0.910828 0.673058 -1.200788 12 1 0 -0.423357 1.451195 -1.746258 13 6 0 -0.910472 -0.671653 -1.201643 14 1 0 -0.422553 -1.448835 -1.748076 15 8 0 -1.764268 1.165584 -0.196357 16 8 0 -1.763682 -1.165909 -0.197873 17 6 0 -2.404926 -0.000710 0.397180 18 1 0 -3.464085 -0.000789 0.105881 19 1 0 -2.200517 -0.001357 1.474545 20 6 0 2.071209 0.731475 -0.669121 21 1 0 2.574201 1.224668 -1.497147 22 6 0 2.071648 -0.730036 -0.669890 23 1 0 2.574959 -1.222054 -1.498421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839175 0.000000 3 C 1.499676 2.574663 0.000000 4 H 2.129043 3.322832 1.112412 0.000000 5 H 2.125490 3.311006 1.110599 1.770209 0.000000 6 C 2.574662 1.499677 1.542651 2.184918 2.176052 7 H 3.322902 2.129053 2.184921 2.292426 2.887414 8 H 3.310940 2.125483 2.176055 2.887487 2.269972 9 H 3.927464 1.089186 3.540525 4.202053 4.210495 10 H 1.089186 3.927465 2.190622 2.482139 2.518696 11 C 3.494648 2.896790 3.492254 3.363528 4.597834 12 H 3.993106 2.776264 4.105028 4.200530 5.183691 13 C 2.897198 3.494040 3.181313 2.868805 4.252901 14 H 2.776494 3.992375 3.517930 3.315841 4.504037 15 O 4.155665 3.263003 3.621877 3.269094 4.630277 16 O 3.263225 4.155154 3.085519 2.311130 4.018285 17 C 4.110070 4.109753 3.464905 2.698326 4.363041 18 H 5.119714 5.119415 4.540985 3.704182 5.409191 19 H 4.089630 4.089405 3.091961 2.262391 3.795166 20 C 2.439586 1.342420 2.919441 3.721080 3.675858 21 H 3.388906 2.130262 4.004597 4.784578 4.732530 22 C 1.342419 2.439585 2.503702 3.239776 3.192837 23 H 2.130260 3.388906 3.501762 4.157343 4.103972 6 7 8 9 10 6 C 0.000000 7 H 1.112410 0.000000 8 H 1.110600 1.770200 0.000000 9 H 2.190622 2.482106 2.518728 0.000000 10 H 3.540527 4.202137 4.210425 5.015066 0.000000 11 C 3.181190 2.868654 4.252710 3.306720 4.205255 12 H 3.517942 3.315831 4.503911 2.932419 4.811373 13 C 3.491952 3.363213 4.597558 4.204433 3.307477 14 H 4.104627 4.200154 5.183327 4.810471 2.933117 15 O 3.085473 2.311042 4.018163 3.470816 4.872815 16 O 3.621594 3.268763 4.630079 4.872138 3.471357 17 C 3.464761 2.698111 4.362927 4.557473 4.557995 18 H 4.540863 3.704015 5.409100 5.474954 5.475466 19 H 3.091853 2.262187 3.795109 4.543510 4.543882 20 C 2.503702 3.239828 3.192786 2.129364 3.444381 21 H 3.501763 4.157389 4.103927 2.497122 4.301868 22 C 2.919438 3.721157 3.675778 3.444381 2.129361 23 H 4.004593 4.784669 4.732435 4.301871 2.497117 11 12 13 14 15 11 C 0.000000 12 H 1.068018 0.000000 13 C 1.344711 2.245076 0.000000 14 H 2.245076 2.900030 1.068019 0.000000 15 O 1.407061 2.069253 2.261638 3.323133 0.000000 16 O 2.261636 3.323131 1.407058 2.069252 2.331493 17 C 2.289059 3.260210 2.289059 3.260213 1.457041 18 H 2.946281 3.845088 2.946289 3.845115 2.083543 19 H 3.045576 3.954968 3.045570 3.954951 2.084221 20 C 3.029625 2.810885 3.338078 3.483783 3.888809 21 H 3.540838 3.016409 3.978228 4.023819 4.529665 22 C 3.338516 3.484449 3.029721 2.810729 4.304865 23 H 3.978787 4.024622 3.541080 3.016428 5.121042 16 17 18 19 20 16 O 0.000000 17 C 1.457042 0.000000 18 H 2.083541 1.098487 0.000000 19 H 2.084223 1.096585 1.862752 0.000000 20 C 4.304477 4.659278 5.637049 4.835286 0.000000 21 H 5.120566 5.466419 6.366502 5.756042 1.087137 22 C 3.888772 4.659428 5.637195 4.835387 1.461511 23 H 4.529722 5.466648 6.366736 5.756197 2.181233 21 22 23 21 H 0.000000 22 C 2.181233 0.000000 23 H 2.446722 1.087137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728000 0.9559548 0.9130570 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7724675243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525384021980E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 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 0.003469679 -0.000073817 0.001693159 2 6 0.003472482 0.000074100 0.001694794 3 6 0.001843100 -0.000012361 0.000759712 4 1 0.000151298 0.000025955 -0.000133754 5 1 -0.000025857 -0.000006405 0.000130250 6 6 0.001846033 0.000012561 0.000761434 7 1 0.000151603 -0.000025402 -0.000133379 8 1 -0.000025276 0.000005940 0.000130439 9 1 0.000488235 -0.000015869 0.000259087 10 1 0.000487846 0.000015860 0.000258897 11 6 -0.003104895 -0.000004321 -0.001681626 12 1 -0.000265867 -0.000001011 -0.000148633 13 6 -0.003104893 0.000004399 -0.001681528 14 1 -0.000265974 0.000001018 -0.000148696 15 8 -0.003021844 -0.000008147 -0.001328455 16 8 -0.003019898 0.000007902 -0.001326307 17 6 -0.001261387 -0.000000545 0.000103824 18 1 -0.000134898 -0.000000219 0.000166186 19 1 0.000050433 0.000000092 -0.000033433 20 6 0.001088450 0.000029619 0.000329209 21 1 0.000047176 -0.000001749 0.000000217 22 6 0.001087393 -0.000029369 0.000328455 23 1 0.000047062 0.000001769 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472482 RMS 0.001140025 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 = 0.004115290 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 5.66952 # 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 1.465091 -1.419814 0.307283 2 6 0 1.464263 1.419858 0.308795 3 6 0 0.801499 -0.772116 1.485826 4 1 0 -0.244698 -1.146347 1.543679 5 1 0 1.300196 -1.136711 2.408551 6 6 0 0.801110 0.770517 1.486682 7 1 0 -0.245266 1.144159 1.545072 8 1 0 1.299723 1.134342 2.409756 9 1 0 1.421587 2.508197 0.306065 10 1 0 1.423072 -2.508176 0.303403 11 6 0 -0.923322 0.673031 -1.207412 12 1 0 -0.435965 1.451101 -1.753092 13 6 0 -0.922965 -0.671625 -1.208267 14 1 0 -0.435167 -1.448742 -1.754913 15 8 0 -1.773713 1.165587 -0.200510 16 8 0 -1.773121 -1.165913 -0.202019 17 6 0 -2.410188 -0.000712 0.397554 18 1 0 -3.471383 -0.000800 0.113865 19 1 0 -2.197996 -0.001353 1.473463 20 6 0 2.075980 0.731509 -0.667767 21 1 0 2.576963 1.224620 -1.497084 22 6 0 2.076416 -0.730069 -0.668538 23 1 0 2.577716 -1.222006 -1.498361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839672 0.000000 3 C 1.499610 2.574764 0.000000 4 H 2.127637 3.321279 1.112621 0.000000 5 H 2.126656 3.312391 1.110427 1.770535 0.000000 6 C 2.574763 1.499611 1.542634 2.184338 2.176338 7 H 3.321355 2.127647 2.184339 2.290507 2.887285 8 H 3.312319 2.126648 2.176341 2.887365 2.271054 9 H 3.928253 1.089180 3.540735 4.202843 4.209577 10 H 1.089179 3.928253 2.190521 2.484818 2.515485 11 C 3.518354 2.925268 3.509557 3.367368 4.614584 12 H 4.012644 2.804143 4.118811 4.201431 5.199067 13 C 2.925660 3.517760 3.200315 2.873781 4.270846 14 H 2.804366 4.011930 3.534057 3.317896 4.521425 15 O 4.175165 3.287633 3.637326 3.274923 4.642918 16 O 3.287837 4.174661 3.103638 2.320328 4.032519 17 C 4.127927 4.127622 3.477691 2.704705 4.370532 18 H 5.140018 5.139734 4.553540 3.710545 5.415150 19 H 4.097586 4.097369 3.096966 2.265241 3.794835 20 C 2.439693 1.342272 2.919445 3.715157 3.681823 21 H 3.388957 2.130121 4.004620 4.778023 4.739198 22 C 1.342272 2.439691 2.503691 3.233383 3.199430 23 H 2.130120 3.388957 3.501816 4.150392 4.111361 6 7 8 9 10 6 C 0.000000 7 H 1.112619 0.000000 8 H 1.110428 1.770527 0.000000 9 H 2.190520 2.484781 2.515521 0.000000 10 H 3.540736 4.202933 4.209499 5.016374 0.000000 11 C 3.200205 2.873655 4.270673 3.340217 4.231808 12 H 3.534075 3.317901 4.521312 2.967841 4.833328 13 C 3.509268 3.367080 4.614321 4.231005 3.340951 14 H 4.118425 4.201084 5.198715 4.832446 2.968521 15 O 3.103612 2.320273 4.032428 3.502736 4.895906 16 O 3.637051 3.274615 4.642728 4.895242 3.503251 17 C 3.477560 2.704517 4.370440 4.580992 4.581497 18 H 4.553433 3.710407 5.415083 5.502105 5.502595 19 H 3.096868 2.265056 3.794798 4.556538 4.556900 20 C 2.503691 3.233438 3.199375 2.129132 3.444564 21 H 3.501817 4.150442 4.111313 2.496760 4.301974 22 C 2.919441 3.715240 3.681736 3.444564 2.129129 23 H 4.004617 4.778122 4.739095 4.301977 2.496756 11 12 13 14 15 11 C 0.000000 12 H 1.068025 0.000000 13 C 1.344656 2.244988 0.000000 14 H 2.244988 2.899844 1.068026 0.000000 15 O 1.406992 2.069202 2.261569 3.323039 0.000000 16 O 2.261567 3.323037 1.406990 2.069202 2.331500 17 C 2.289239 3.260459 2.289240 3.260463 1.457063 18 H 2.948294 3.848026 2.948300 3.848049 2.083596 19 H 3.044121 3.952851 3.044116 3.952836 2.084214 20 C 3.048024 2.829419 3.354788 3.498748 3.902165 21 H 3.555300 3.032256 3.991073 4.035625 4.540151 22 C 3.355220 3.499403 3.048116 2.829266 4.316949 23 H 3.991626 4.036417 3.555537 3.032275 5.130297 16 17 18 19 20 16 O 0.000000 17 C 1.457064 0.000000 18 H 2.083594 1.098460 0.000000 19 H 2.084217 1.096633 1.862799 0.000000 20 C 4.316563 4.668700 5.649820 4.836200 0.000000 21 H 5.129822 5.473826 6.378033 5.755640 1.087156 22 C 3.902119 4.668846 5.649961 4.836299 1.461578 23 H 4.540202 5.474051 6.378261 5.755793 2.181248 21 22 23 21 H 0.000000 22 C 2.181248 0.000000 23 H 2.446626 1.087156 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694757 0.9475740 0.9062096 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2376279450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.532213945100E-01 A.U. after 10 cycles NFock= 9 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=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003005862 -0.000047038 0.001421038 2 6 0.003008286 0.000047285 0.001422398 3 6 0.001723652 -0.000010614 0.000683022 4 1 0.000143674 0.000022047 -0.000099890 5 1 0.000001052 -0.000005453 0.000108075 6 6 0.001726148 0.000010829 0.000684504 7 1 0.000143930 -0.000021580 -0.000099566 8 1 0.000001550 0.000005076 0.000108243 9 1 0.000409202 -0.000016409 0.000211682 10 1 0.000408858 0.000016397 0.000211521 11 6 -0.002727659 -0.000002991 -0.001404646 12 1 -0.000234765 -0.000000863 -0.000125562 13 6 -0.002727648 0.000002947 -0.001404503 14 1 -0.000234838 0.000000864 -0.000125599 15 8 -0.002848764 -0.000001445 -0.001244642 16 8 -0.002847236 0.000001280 -0.001242955 17 6 -0.001193969 -0.000000482 0.000071385 18 1 -0.000123424 -0.000000186 0.000151982 19 1 0.000043604 0.000000084 -0.000036369 20 6 0.001104750 0.000023324 0.000348010 21 1 0.000056975 -0.000001420 0.000007279 22 6 0.001103877 -0.000023093 0.000347368 23 1 0.000056883 0.000001442 0.000007224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008286 RMS 0.001021315 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 = 0.003918223 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.92723 # 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 1.478556 -1.419989 0.313614 2 6 0 1.477739 1.420034 0.315132 3 6 0 0.809546 -0.772110 1.488912 4 1 0 -0.237591 -1.145408 1.538769 5 1 0 1.301304 -1.137221 2.414967 6 6 0 0.809168 0.770512 1.489774 7 1 0 -0.238143 1.143244 1.540179 8 1 0 1.300856 1.134832 2.416179 9 1 0 1.442984 2.508647 0.317064 10 1 0 1.444452 -2.508624 0.314392 11 6 0 -0.935678 0.673008 -1.213623 12 1 0 -0.448468 1.451012 -1.759546 13 6 0 -0.935321 -0.671603 -1.214478 14 1 0 -0.447673 -1.448653 -1.761369 15 8 0 -1.783698 1.165610 -0.204862 16 8 0 -1.783101 -1.165936 -0.206365 17 6 0 -2.415799 -0.000714 0.397824 18 1 0 -3.479028 -0.000810 0.121990 19 1 0 -2.195591 -0.001349 1.472174 20 6 0 2.081404 0.731536 -0.666152 21 1 0 2.580591 1.224578 -1.496615 22 6 0 2.081835 -0.730094 -0.666926 23 1 0 2.581338 -1.221962 -1.497896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840024 0.000000 3 C 1.499549 2.574827 0.000000 4 H 2.126396 3.319810 1.112805 0.000000 5 H 2.127689 3.313607 1.110274 1.770872 0.000000 6 C 2.574826 1.499550 1.542622 2.183771 2.176609 7 H 3.319892 2.126406 2.183772 2.288653 2.887156 8 H 3.313528 2.127681 2.176611 2.887242 2.272053 9 H 3.928799 1.089169 3.540881 4.203453 4.208755 10 H 1.089169 3.928799 2.190453 2.487313 2.512698 11 C 3.541415 2.952917 3.526737 3.371888 4.631164 12 H 4.031633 2.831170 4.132476 4.202946 5.214136 13 C 2.953295 3.540835 3.219158 2.879529 4.288608 14 H 2.831384 4.030935 3.550020 3.320693 4.538468 15 O 4.194811 3.312415 3.653565 3.281996 4.656583 16 O 3.312602 4.194315 3.122641 2.331205 4.047933 17 C 4.145773 4.145479 3.491185 2.712318 4.379197 18 H 5.160275 5.160004 4.566755 3.718102 5.422246 19 H 4.105382 4.105170 3.102451 2.268716 3.795700 20 C 2.439760 1.342148 2.919396 3.709762 3.687018 21 H 3.388974 2.130003 4.004589 4.772059 4.745013 22 C 1.342147 2.439759 2.503622 3.227587 3.205159 23 H 2.130002 3.388974 3.501804 4.144099 4.117786 6 7 8 9 10 6 C 0.000000 7 H 1.112802 0.000000 8 H 1.110276 1.770865 0.000000 9 H 2.190453 2.487273 2.512738 0.000000 10 H 3.540882 4.203548 4.208670 5.017272 0.000000 11 C 3.219061 2.879428 4.288453 3.372033 4.257069 12 H 3.550044 3.320715 4.538368 3.001416 4.854182 13 C 3.526460 3.371626 4.630914 4.256284 3.372745 14 H 4.132103 4.202625 5.213795 4.853318 3.002076 15 O 3.122634 2.331182 4.047873 3.533785 4.918391 16 O 3.653297 3.281711 4.656400 4.917740 3.534275 17 C 3.491068 2.712158 4.379126 4.603653 4.604141 18 H 4.566662 3.717991 5.422203 5.528258 5.528726 19 H 3.102363 2.268550 3.795681 4.568762 4.569114 20 C 2.503622 3.227646 3.205100 2.128948 3.444679 21 H 3.501805 4.144152 4.117734 2.496481 4.302018 22 C 2.919393 3.709853 3.686924 3.444679 2.128946 23 H 4.004586 4.772166 4.744901 4.302020 2.496477 11 12 13 14 15 11 C 0.000000 12 H 1.068033 0.000000 13 C 1.344612 2.244910 0.000000 14 H 2.244910 2.899666 1.068034 0.000000 15 O 1.406909 2.069139 2.261508 3.322958 0.000000 16 O 2.261507 3.322956 1.406907 2.069139 2.331546 17 C 2.289415 3.260697 2.289416 3.260700 1.457083 18 H 2.950682 3.851267 2.950687 3.851286 2.083629 19 H 3.042309 3.950418 3.042305 3.950406 2.084201 20 C 3.066909 2.848405 3.371956 3.514108 3.916659 21 H 3.570498 3.048869 4.004590 4.048041 4.551826 22 C 3.372382 3.514752 3.066996 2.848253 4.330074 23 H 4.005137 4.048824 3.570730 3.048888 5.140620 16 17 18 19 20 16 O 0.000000 17 C 1.457084 0.000000 18 H 2.083628 1.098427 0.000000 19 H 2.084203 1.096686 1.862850 0.000000 20 C 4.329688 4.679003 5.663559 4.837586 0.000000 21 H 5.140147 5.482166 6.390652 5.755737 1.087174 22 C 3.916607 4.679145 5.663696 4.837684 1.461630 23 H 4.551870 5.482388 6.390875 5.755889 2.181258 21 22 23 21 H 0.000000 22 C 2.181258 0.000000 23 H 2.446540 1.087174 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664747 0.9391021 0.8991842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6978039180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538277326560E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002592736 -0.000029402 0.001181438 2 6 0.002594808 0.000029621 0.001182596 3 6 0.001596624 -0.000008798 0.000605632 4 1 0.000134321 0.000018391 -0.000071989 5 1 0.000021777 -0.000004572 0.000089174 6 6 0.001598751 0.000009027 0.000606895 7 1 0.000134538 -0.000017997 -0.000071710 8 1 0.000022198 0.000004270 0.000089318 9 1 0.000339858 -0.000015019 0.000170568 10 1 0.000339565 0.000015007 0.000170432 11 6 -0.002392592 -0.000002001 -0.001165281 12 1 -0.000206193 -0.000000706 -0.000104721 13 6 -0.002392554 0.000001885 -0.001165146 14 1 -0.000206243 0.000000695 -0.000104737 15 8 -0.002664116 0.000002440 -0.001147197 16 8 -0.002662955 -0.000002604 -0.001145862 17 6 -0.001131301 -0.000000386 0.000041601 18 1 -0.000112528 -0.000000161 0.000136407 19 1 0.000034914 0.000000072 -0.000038269 20 6 0.001114004 0.000017626 0.000357684 21 1 0.000065598 -0.000001152 0.000013028 22 6 0.001113267 -0.000017407 0.000357159 23 1 0.000065524 0.000001170 0.000012981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664116 RMS 0.000913628 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 = 0.003671781 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.18493 # 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 1.491631 -1.420111 0.319515 2 6 0 1.490824 1.420156 0.321039 3 6 0 0.817907 -0.772106 1.491977 4 1 0 -0.230027 -1.144512 1.534819 5 1 0 1.303605 -1.137683 2.420883 6 6 0 0.817539 0.770510 1.492846 7 1 0 -0.230563 1.142369 1.536246 8 1 0 1.303182 1.135274 2.422102 9 1 0 1.462956 2.508940 0.326995 10 1 0 1.464408 -2.508917 0.324312 11 6 0 -0.947889 0.672990 -1.219409 12 1 0 -0.460815 1.450928 -1.765564 13 6 0 -0.947532 -0.671586 -1.220262 14 1 0 -0.460022 -1.448571 -1.767388 15 8 0 -1.794179 1.165647 -0.209351 16 8 0 -1.793578 -1.165974 -0.210850 17 6 0 -2.421794 -0.000716 0.397971 18 1 0 -3.487018 -0.000820 0.130102 19 1 0 -2.193476 -0.001345 1.470682 20 6 0 2.087528 0.731556 -0.664278 21 1 0 2.585175 1.224539 -1.495722 22 6 0 2.087956 -0.730113 -0.665054 23 1 0 2.585918 -1.221922 -1.497005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840267 0.000000 3 C 1.499494 2.574865 0.000000 4 H 2.125329 3.318450 1.112963 0.000000 5 H 2.128584 3.314655 1.110142 1.771210 0.000000 6 C 2.574864 1.499494 1.542617 2.183224 2.176858 7 H 3.318537 2.125339 2.183224 2.286881 2.887021 8 H 3.314570 2.128575 2.176861 2.887113 2.272957 9 H 3.929163 1.089157 3.540980 4.203896 4.208043 10 H 1.089157 3.929163 2.190414 2.489585 2.510328 11 C 3.563792 2.979690 3.543720 3.377041 4.647525 12 H 4.049995 2.857228 4.145912 4.205009 5.228807 13 C 2.980053 3.563225 3.237765 2.885991 4.306136 14 H 2.857433 4.049311 3.565693 3.324142 4.555068 15 O 4.214544 3.337264 3.670476 3.290218 4.671159 16 O 3.337435 4.214056 3.142388 2.343611 4.064402 17 C 4.163620 4.163337 3.505361 2.721128 4.389017 18 H 5.180464 5.180206 4.580607 3.726828 5.430488 19 H 4.113161 4.112957 3.108530 2.272901 3.797858 20 C 2.439798 1.342042 2.919311 3.704959 3.691451 21 H 3.388967 2.129904 4.004520 4.766754 4.749980 22 C 1.342042 2.439796 2.503512 3.222454 3.210035 23 H 2.129903 3.388966 3.501744 4.138538 4.123260 6 7 8 9 10 6 C 0.000000 7 H 1.112961 0.000000 8 H 1.110143 1.771205 0.000000 9 H 2.190414 2.489541 2.510371 0.000000 10 H 3.540981 4.203997 4.207949 5.017858 0.000000 11 C 3.237680 2.885914 4.305999 3.402095 4.280979 12 H 3.565725 3.324180 4.554983 3.033000 4.873852 13 C 3.543455 3.376805 4.647286 4.280211 3.402785 14 H 4.145553 4.204713 5.228477 4.873005 3.033641 15 O 3.142400 2.343617 4.064371 3.563851 4.940202 16 O 3.670216 3.289955 4.670985 4.939564 3.564318 17 C 3.505256 2.720993 4.388966 4.625441 4.625912 18 H 4.580528 3.726743 5.430468 5.553369 5.553817 19 H 3.108451 2.272753 3.797857 4.580290 4.580633 20 C 2.503512 3.222518 3.209973 2.128804 3.444743 21 H 3.501745 4.138594 4.123205 2.496269 4.302015 22 C 2.919308 3.705056 3.691351 3.444743 2.128802 23 H 4.004517 4.766870 4.749862 4.302017 2.496265 11 12 13 14 15 11 C 0.000000 12 H 1.068043 0.000000 13 C 1.344576 2.244842 0.000000 14 H 2.244842 2.899500 1.068044 0.000000 15 O 1.406817 2.069068 2.261454 3.322888 0.000000 16 O 2.261453 3.322886 1.406815 2.069068 2.331621 17 C 2.289584 3.260919 2.289584 3.260922 1.457101 18 H 2.953366 3.854741 2.953371 3.854757 2.083645 19 H 3.040198 3.947721 3.040194 3.947711 2.084183 20 C 3.086318 2.867818 3.389619 3.529847 3.932307 21 H 3.586515 3.066287 4.018854 4.061101 4.564751 22 C 3.390039 3.530481 3.086401 2.867667 4.344254 23 H 4.019396 4.061876 3.586743 3.066305 5.152066 16 17 18 19 20 16 O 0.000000 17 C 1.457101 0.000000 18 H 2.083643 1.098387 0.000000 19 H 2.084185 1.096740 1.862902 0.000000 20 C 4.343870 4.690265 5.678290 4.839649 0.000000 21 H 5.151594 5.491545 6.404399 5.756549 1.087191 22 C 3.932249 4.690404 5.678422 4.839745 1.461670 23 H 4.564790 5.491763 6.404617 5.756699 2.181262 21 22 23 21 H 0.000000 22 C 2.181262 0.000000 23 H 2.446461 1.087191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638095 0.9305609 0.8919950 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1540724467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.543655726922E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002228997 -0.000018302 0.000973171 2 6 0.002230764 0.000018505 0.000974143 3 6 0.001464321 -0.000007031 0.000528352 4 1 0.000123824 0.000015048 -0.000049873 5 1 0.000036639 -0.000003762 0.000073089 6 6 0.001466124 0.000007266 0.000529429 7 1 0.000124008 -0.000014718 -0.000049633 8 1 0.000036996 0.000003520 0.000073211 9 1 0.000280099 -0.000012542 0.000135577 10 1 0.000279850 0.000012532 0.000135463 11 6 -0.002095372 -0.000001263 -0.000958768 12 1 -0.000180244 -0.000000552 -0.000086151 13 6 -0.002095344 0.000001080 -0.000958641 14 1 -0.000180272 0.000000534 -0.000086149 15 8 -0.002471840 0.000004245 -0.001040643 16 8 -0.002470975 -0.000004397 -0.001039593 17 6 -0.001073226 -0.000000322 0.000014214 18 1 -0.000102501 -0.000000136 0.000119860 19 1 0.000024878 0.000000065 -0.000039045 20 6 0.001114181 0.000012590 0.000358723 21 1 0.000072795 -0.000000917 0.000017508 22 6 0.001113565 -0.000012377 0.000358286 23 1 0.000072735 0.000000934 0.000017470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471840 RMS 0.000816014 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 = 0.003412820 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.44263 # 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 1.504303 -1.420193 0.324964 2 6 0 1.503506 1.420240 0.326494 3 6 0 0.826512 -0.772105 1.494970 4 1 0 -0.222093 -1.143666 1.531747 5 1 0 1.306994 -1.138090 2.426292 6 6 0 0.826154 0.770510 1.495845 7 1 0 -0.222615 1.141544 1.533189 8 1 0 1.306594 1.135664 2.427517 9 1 0 1.481486 2.509121 0.335842 10 1 0 1.482921 -2.509096 0.333150 11 6 0 -0.959945 0.672975 -1.224751 12 1 0 -0.472960 1.450852 -1.771095 13 6 0 -0.959588 -0.671572 -1.225604 14 1 0 -0.472170 -1.448496 -1.772919 15 8 0 -1.805103 1.165693 -0.213914 16 8 0 -1.804499 -1.166021 -0.215408 17 6 0 -2.428214 -0.000718 0.397974 18 1 0 -3.495352 -0.000829 0.138025 19 1 0 -2.191850 -0.001341 1.468996 20 6 0 2.094390 0.731572 -0.662154 21 1 0 2.590792 1.224504 -1.494394 22 6 0 2.094814 -0.730128 -0.662932 23 1 0 2.591531 -1.221885 -1.495679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840434 0.000000 3 C 1.499444 2.574885 0.000000 4 H 2.124437 3.317219 1.113096 0.000000 5 H 2.129340 3.315542 1.110031 1.771539 0.000000 6 C 2.574884 1.499445 1.542615 2.182701 2.177083 7 H 3.317311 2.124447 2.182700 2.285211 2.886878 8 H 3.315452 2.129332 2.177086 2.886976 2.273754 9 H 3.929396 1.089144 3.541047 4.204192 4.207443 10 H 1.089144 3.929396 2.190397 2.491607 2.508356 11 C 3.585455 3.005554 3.560417 3.382735 4.663592 12 H 4.067669 2.882228 4.159008 4.207519 5.242987 13 C 3.005903 3.584901 3.256038 2.893053 4.323353 14 H 2.882422 4.066998 3.580946 3.328103 4.571121 15 O 4.234308 3.362102 3.687918 3.299453 4.686497 16 O 3.362258 4.233828 3.162717 2.357342 4.081758 17 C 4.181498 4.181225 3.520181 2.731070 4.399939 18 H 5.200586 5.200340 4.595070 3.736678 5.439858 19 H 4.121104 4.120905 3.115326 2.277891 3.801384 20 C 2.439815 1.341952 2.919203 3.700785 3.695149 21 H 3.388944 2.129821 4.004426 4.762150 4.754131 22 C 1.341952 2.439814 2.503377 3.218026 3.214094 23 H 2.129820 3.388944 3.501654 4.133752 4.127822 6 7 8 9 10 6 C 0.000000 7 H 1.113093 0.000000 8 H 1.110032 1.771534 0.000000 9 H 2.190396 2.491559 2.508402 0.000000 10 H 3.541048 4.204298 4.207343 5.018218 0.000000 11 C 3.255965 2.893000 4.323233 3.430374 4.303514 12 H 3.580986 3.328159 4.571050 3.062512 4.892291 13 C 3.560163 3.382523 4.663365 4.302762 3.431044 14 H 4.158659 4.207248 5.242665 4.891459 3.063133 15 O 3.162746 2.357376 4.081754 3.592868 4.961296 16 O 3.687666 3.299213 4.686332 4.960670 3.593313 17 C 3.520089 2.730960 4.399908 4.646386 4.646842 18 H 4.595003 3.736618 5.439860 5.577446 5.577875 19 H 3.115257 2.277761 3.801401 4.591281 4.591615 20 C 2.503377 3.218093 3.214029 2.128692 3.444772 21 H 3.501654 4.133811 4.127764 2.496109 4.301984 22 C 2.919201 3.700889 3.695043 3.444772 2.128690 23 H 4.004424 4.762274 4.754005 4.301985 2.496106 11 12 13 14 15 11 C 0.000000 12 H 1.068053 0.000000 13 C 1.344548 2.244782 0.000000 14 H 2.244783 2.899348 1.068054 0.000000 15 O 1.406718 2.068993 2.261406 3.322829 0.000000 16 O 2.261405 3.322827 1.406716 2.068993 2.331715 17 C 2.289740 3.261123 2.289741 3.261126 1.457116 18 H 2.956258 3.858363 2.956261 3.858377 2.083645 19 H 3.037856 3.944824 3.037853 3.944815 2.084161 20 C 3.106270 2.887629 3.407795 3.545944 3.949105 21 H 3.603418 3.084538 4.033924 4.074830 4.578971 22 C 3.408209 3.546570 3.106348 2.887478 4.359485 23 H 4.034461 4.075596 3.603641 3.084555 5.164673 16 17 18 19 20 16 O 0.000000 17 C 1.457117 0.000000 18 H 2.083644 1.098343 0.000000 19 H 2.084163 1.096794 1.862955 0.000000 20 C 4.359102 4.702559 5.694024 4.842604 0.000000 21 H 5.164203 5.502057 6.419297 5.758302 1.087207 22 C 3.949041 4.702695 5.694152 4.842699 1.461700 23 H 4.579006 5.502273 6.419510 5.758451 2.181262 21 22 23 21 H 0.000000 22 C 2.181262 0.000000 23 H 2.446390 1.087207 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614947 0.9219749 0.8846597 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6077873516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.548423418614E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912667 -0.000011673 0.000794498 2 6 0.001914159 0.000011866 0.000795315 3 6 0.001329302 -0.000005434 0.000452090 4 1 0.000112715 0.000012075 -0.000033200 5 1 0.000046138 -0.000003024 0.000059408 6 6 0.001330830 0.000005673 0.000453006 7 1 0.000112872 -0.000011800 -0.000032993 8 1 0.000046439 0.000002830 0.000059512 9 1 0.000229567 -0.000009679 0.000106378 10 1 0.000229357 0.000009673 0.000106280 11 6 -0.001832019 -0.000000706 -0.000780855 12 1 -0.000156869 -0.000000410 -0.000069770 13 6 -0.001831987 0.000000467 -0.000780724 14 1 -0.000156889 0.000000387 -0.000069763 15 8 -0.002276026 0.000004623 -0.000929315 16 8 -0.002275394 -0.000004770 -0.000928484 17 6 -0.001019499 -0.000000267 -0.000010891 18 1 -0.000093578 -0.000000111 0.000102793 19 1 0.000014040 0.000000055 -0.000038658 20 6 0.001103999 0.000008342 0.000352085 21 1 0.000078371 -0.000000711 0.000020797 22 6 0.001103483 -0.000008134 0.000351727 23 1 0.000078322 0.000000728 0.000020766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276026 RMS 0.000727649 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 = 0.003176654 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.70033 # 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 1.516580 -1.420250 0.329952 2 6 0 1.515792 1.420298 0.331488 3 6 0 0.835281 -0.772105 1.497832 4 1 0 -0.213885 -1.142879 1.529422 5 1 0 1.311319 -1.138441 2.431189 6 6 0 0.834934 0.770512 1.498713 7 1 0 -0.214393 1.140776 1.530880 8 1 0 1.310941 1.135999 2.432420 9 1 0 1.498615 2.509226 0.343625 10 1 0 1.500035 -2.509200 0.340925 11 6 0 -0.971833 0.672963 -1.229632 12 1 0 -0.484864 1.450782 -1.776091 13 6 0 -0.971476 -0.671562 -1.230484 14 1 0 -0.484075 -1.448428 -1.777914 15 8 0 -1.816413 1.165744 -0.218481 16 8 0 -1.815806 -1.166072 -0.219972 17 6 0 -2.435100 -0.000719 0.397810 18 1 0 -3.504038 -0.000838 0.145568 19 1 0 -2.190924 -0.001338 1.467131 20 6 0 2.102010 0.731583 -0.659799 21 1 0 2.597498 1.224472 -1.492629 22 6 0 2.102430 -0.730138 -0.660579 23 1 0 2.598233 -1.221852 -1.493917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840548 0.000000 3 C 1.499401 2.574895 0.000000 4 H 2.123716 3.316128 1.113203 0.000000 5 H 2.129963 3.316278 1.109941 1.771850 0.000000 6 C 2.574894 1.499401 1.542618 2.182207 2.177282 7 H 3.316225 2.123726 2.182206 2.283655 2.886725 8 H 3.316182 2.129954 2.177284 2.886829 2.274440 9 H 3.929541 1.089131 3.541093 4.204359 4.206956 10 H 1.089131 3.929541 2.190395 2.493367 2.506750 11 C 3.606389 3.030492 3.576722 3.388826 4.679271 12 H 4.084608 2.906104 4.171640 4.210335 5.256572 13 C 3.030828 3.605847 3.273864 2.900545 4.340159 14 H 2.906289 4.083949 3.595640 3.332392 4.586511 15 O 4.254055 3.386865 3.705735 3.309531 4.702417 16 O 3.387007 4.253583 3.183445 2.372144 4.099796 17 C 4.199458 4.199195 3.535601 2.742055 4.411881 18 H 5.220664 5.220429 4.610115 3.747587 5.450308 19 H 4.129415 4.129222 3.122970 2.283786 3.806325 20 C 2.439820 1.341875 2.919084 3.697250 3.698160 21 H 3.388914 2.129751 4.004321 4.758257 4.757516 22 C 1.341875 2.439819 2.503231 3.214308 3.217390 23 H 2.129750 3.388914 3.501547 4.129748 4.131532 6 7 8 9 10 6 C 0.000000 7 H 1.113201 0.000000 8 H 1.109942 1.771846 0.000000 9 H 2.190394 2.493316 2.506799 0.000000 10 H 3.541093 4.204471 4.206849 5.018427 0.000000 11 C 3.273803 2.900516 4.340056 3.456894 4.324690 12 H 3.595688 3.332464 4.586455 3.089933 4.909485 13 C 3.576480 3.388639 4.679056 4.323954 3.457544 14 H 4.171303 4.210087 5.256259 4.908668 3.090536 15 O 3.183489 2.372205 4.099817 3.620817 4.981664 16 O 3.705490 3.309314 4.702261 4.981049 3.621243 17 C 3.535520 2.741970 4.411869 4.666570 4.667012 18 H 4.610060 3.747550 5.450331 5.600552 5.600963 19 H 3.122909 2.283673 3.806359 4.601945 4.602270 20 C 2.503232 3.214379 3.217322 2.128605 3.444778 21 H 3.501548 4.129811 4.131473 2.495990 4.301936 22 C 2.919082 3.697361 3.698049 3.444778 2.128604 23 H 4.004319 4.758390 4.757384 4.301937 2.495987 11 12 13 14 15 11 C 0.000000 12 H 1.068064 0.000000 13 C 1.344525 2.244732 0.000000 14 H 2.244732 2.899211 1.068064 0.000000 15 O 1.406618 2.068917 2.261363 3.322778 0.000000 16 O 2.261361 3.322776 1.406616 2.068917 2.331817 17 C 2.289883 3.261307 2.289883 3.261309 1.457129 18 H 2.959264 3.862044 2.959267 3.862057 2.083632 19 H 3.035358 3.941800 3.035355 3.941792 2.084137 20 C 3.126764 2.907794 3.426486 3.562368 3.967025 21 H 3.621250 3.103630 4.049844 4.089239 4.594508 22 C 3.426895 3.562986 3.126839 2.907643 4.375746 23 H 4.050376 4.089998 3.621469 3.103645 5.178460 16 17 18 19 20 16 O 0.000000 17 C 1.457130 0.000000 18 H 2.083631 1.098296 0.000000 19 H 2.084139 1.096846 1.863008 0.000000 20 C 4.375365 4.715948 5.710764 4.846677 0.000000 21 H 5.177993 5.513791 6.435356 5.761230 1.087223 22 C 3.966957 4.716081 5.710887 4.846771 1.461721 23 H 4.594539 5.514004 6.435565 5.761379 2.181261 21 22 23 21 H 0.000000 22 C 2.181261 0.000000 23 H 2.446324 1.087223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595472 0.9133700 0.8771985 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0605264457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.552647591330E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 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 0.001640948 -0.000007907 0.000643182 2 6 0.001642198 0.000008096 0.000643866 3 6 0.001194202 -0.000004097 0.000377820 4 1 0.000101442 0.000009515 -0.000021466 5 1 0.000050920 -0.000002352 0.000047781 6 6 0.001195505 0.000004335 0.000378600 7 1 0.000101575 -0.000009284 -0.000021284 8 1 0.000051178 0.000002197 0.000047868 9 1 0.000187652 -0.000006939 0.000082483 10 1 0.000187477 0.000006937 0.000082400 11 6 -0.001598801 -0.000000282 -0.000627747 12 1 -0.000135958 -0.000000287 -0.000055444 13 6 -0.001598773 0.000000001 -0.000627620 14 1 -0.000135973 0.000000259 -0.000055434 15 8 -0.002080711 0.000004151 -0.000817166 16 8 -0.002080260 -0.000004301 -0.000816501 17 6 -0.000969745 -0.000000220 -0.000033698 18 1 -0.000085904 -0.000000090 0.000085674 19 1 0.000002937 0.000000047 -0.000037131 20 6 0.001083050 0.000004952 0.000339050 21 1 0.000082229 -0.000000540 0.000023017 22 6 0.001082621 -0.000004749 0.000338759 23 1 0.000082190 0.000000557 0.000022992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080711 RMS 0.000647812 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 = 0.002980026 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 6.95804 # 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 1.528489 -1.420290 0.334479 2 6 0 1.527710 1.420340 0.336020 3 6 0 0.844129 -0.772107 1.500498 4 1 0 -0.205506 -1.142153 1.527666 5 1 0 1.316386 -1.138735 2.435576 6 6 0 0.843791 0.770516 1.501385 7 1 0 -0.206000 1.140069 1.529140 8 1 0 1.316029 1.136279 2.436813 9 1 0 1.514442 2.509283 0.350395 10 1 0 1.515848 -2.509256 0.347688 11 6 0 -0.983537 0.672953 -1.234026 12 1 0 -0.496485 1.450720 -1.780507 13 6 0 -0.983179 -0.671554 -1.234877 14 1 0 -0.495697 -1.448370 -1.782329 15 8 0 -1.828046 1.165795 -0.222984 16 8 0 -1.827437 -1.166124 -0.224471 17 6 0 -2.442500 -0.000721 0.397456 18 1 0 -3.513088 -0.000846 0.152534 19 1 0 -2.190918 -0.001335 1.465108 20 6 0 2.110393 0.731591 -0.657237 21 1 0 2.605326 1.224444 -1.490439 22 6 0 2.110811 -0.730145 -0.658019 23 1 0 2.606059 -1.221822 -1.491729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840630 0.000000 3 C 1.499363 2.574900 0.000000 4 H 2.123156 3.315181 1.113286 0.000000 5 H 2.130462 3.316875 1.109871 1.772136 0.000000 6 C 2.574900 1.499364 1.542623 2.181746 2.177452 7 H 3.315283 2.123167 2.181744 2.282222 2.886561 8 H 3.316774 2.130453 2.177455 2.886671 2.275015 9 H 3.929630 1.089119 3.541126 4.204423 4.206572 10 H 1.089119 3.929630 2.190403 2.494870 2.505472 11 C 3.626589 3.054503 3.592518 3.395126 4.694448 12 H 4.100778 2.928817 4.183682 4.213273 5.269453 13 C 3.054826 3.626058 3.291116 2.908244 4.356430 14 H 2.928992 4.100130 3.609629 3.336772 4.601113 15 O 4.273749 3.411506 3.723758 3.320246 4.718713 16 O 3.411637 4.273284 3.204378 2.387723 4.118279 17 C 4.217569 4.217315 3.551573 2.753976 4.424729 18 H 5.240746 5.240522 4.625710 3.759477 5.461766 19 H 4.138326 4.138139 3.131590 2.290685 3.812698 20 C 2.439817 1.341809 2.918964 3.694334 3.700549 21 H 3.388882 2.129691 4.004215 4.755052 4.760208 22 C 1.341809 2.439816 2.503086 3.211276 3.219998 23 H 2.129691 3.388882 3.501437 4.126498 4.134475 6 7 8 9 10 6 C 0.000000 7 H 1.113284 0.000000 8 H 1.109872 1.772133 0.000000 9 H 2.190402 2.494816 2.505523 0.000000 10 H 3.541126 4.204540 4.206459 5.018540 0.000000 11 C 3.291066 2.908238 4.356344 3.481723 4.344559 12 H 3.609685 3.336862 4.601072 3.115305 4.925455 13 C 3.592286 3.394963 4.694244 4.343838 3.482355 14 H 4.183355 4.213047 5.269148 4.924651 3.115889 15 O 3.204436 2.387810 4.118325 3.647732 5.001329 16 O 3.723522 3.320051 4.718567 5.000725 3.648139 17 C 3.551503 2.753914 4.424735 4.686120 4.686549 18 H 4.625666 3.759463 5.461808 5.622806 5.623202 19 H 3.131538 2.290590 3.812749 4.612535 4.612853 20 C 2.503087 3.211351 3.219927 2.128537 3.444771 21 H 3.501438 4.126564 4.134413 2.495899 4.301882 22 C 2.918963 3.694452 3.700432 3.444771 2.128536 23 H 4.004213 4.755192 4.760069 4.301883 2.495896 11 12 13 14 15 11 C 0.000000 12 H 1.068074 0.000000 13 C 1.344507 2.244690 0.000000 14 H 2.244690 2.899091 1.068075 0.000000 15 O 1.406519 2.068844 2.261323 3.322735 0.000000 16 O 2.261321 3.322733 1.406518 2.068844 2.331920 17 C 2.290009 3.261469 2.290010 3.261471 1.457141 18 H 2.962293 3.865693 2.962296 3.865704 2.083610 19 H 3.032781 3.938729 3.032779 3.938722 2.084112 20 C 3.147781 2.928258 3.445675 3.579074 3.986027 21 H 3.640031 3.123551 4.066632 4.104324 4.611364 22 C 3.446078 3.579684 3.147852 2.928106 4.392999 23 H 4.067159 4.105076 3.640247 3.123565 5.193430 16 17 18 19 20 16 O 0.000000 17 C 1.457141 0.000000 18 H 2.083609 1.098246 0.000000 19 H 2.084114 1.096893 1.863058 0.000000 20 C 4.392621 4.730485 5.728501 4.852093 0.000000 21 H 5.192965 5.526819 6.452572 5.765566 1.087239 22 C 3.985955 4.730615 5.728622 4.852185 1.461736 23 H 4.611391 5.527029 6.452777 5.765714 2.181258 21 22 23 21 H 0.000000 22 C 2.181258 0.000000 23 H 2.446266 1.087239 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579862 0.9047723 0.8696324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5140320774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.556388742493E-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=4.07D-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 0.001410154 -0.000005826 0.000516555 2 6 0.001411194 0.000006014 0.000517126 3 6 0.001061565 -0.000003056 0.000306512 4 1 0.000090349 0.000007385 -0.000014022 5 1 0.000051763 -0.000001771 0.000037908 6 6 0.001062680 0.000003292 0.000307183 7 1 0.000090465 -0.000007190 -0.000013860 8 1 0.000051986 0.000001646 0.000037981 9 1 0.000153539 -0.000004633 0.000063309 10 1 0.000153395 0.000004635 0.000063239 11 6 -0.001392346 0.000000041 -0.000496096 12 1 -0.000117327 -0.000000189 -0.000042980 13 6 -0.001392331 -0.000000354 -0.000495976 14 1 -0.000117338 0.000000156 -0.000042967 15 8 -0.001889639 0.000003293 -0.000707632 16 8 -0.001889325 -0.000003449 -0.000707091 17 6 -0.000923460 -0.000000178 -0.000054093 18 1 -0.000079511 -0.000000073 0.000068970 19 1 -0.000007935 0.000000040 -0.000034575 20 6 0.001051861 0.000002452 0.000321060 21 1 0.000084390 -0.000000405 0.000024321 22 6 0.001051511 -0.000002251 0.000320827 23 1 0.000084359 0.000000422 0.000024302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889639 RMS 0.000575871 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 = 0.002808548 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.21574 # 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 1.540072 -1.420319 0.338554 2 6 0 1.539301 1.420371 0.340100 3 6 0 0.852965 -0.772109 1.502899 4 1 0 -0.197062 -1.141490 1.526263 5 1 0 1.321966 -1.138978 2.439459 6 6 0 0.852636 0.770520 1.503792 7 1 0 -0.197543 1.139424 1.527753 8 1 0 1.321631 1.136508 2.440700 9 1 0 1.529111 2.509313 0.356227 10 1 0 1.530503 -2.509284 0.353513 11 6 0 -0.995035 0.672945 -1.237906 12 1 0 -0.507781 1.450667 -1.784293 13 6 0 -0.994678 -0.671549 -1.238756 14 1 0 -0.506995 -1.448320 -1.786114 15 8 0 -1.839944 1.165843 -0.227356 16 8 0 -1.839333 -1.166174 -0.228840 17 6 0 -2.450462 -0.000722 0.396888 18 1 0 -3.522523 -0.000853 0.158723 19 1 0 -2.192053 -0.001332 1.462952 20 6 0 2.119532 0.731597 -0.654498 21 1 0 2.614292 1.224419 -1.487842 22 6 0 2.119947 -0.730149 -0.655282 23 1 0 2.615022 -1.221795 -1.489133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840691 0.000000 3 C 1.499331 2.574903 0.000000 4 H 2.122742 3.314374 1.113349 0.000000 5 H 2.130850 3.317349 1.109819 1.772393 0.000000 6 C 2.574903 1.499331 1.542629 2.181319 2.177596 7 H 3.314481 2.122753 2.181317 2.280914 2.886387 8 H 3.317243 2.130841 2.177599 2.886502 2.275486 9 H 3.929688 1.089110 3.541153 4.204405 4.206280 10 H 1.089110 3.929688 2.190417 2.496135 2.504476 11 C 3.646060 3.077598 3.607672 3.401406 4.708988 12 H 4.116157 2.950341 4.194997 4.216113 5.281507 13 C 3.077908 3.645540 3.307653 2.915881 4.372023 14 H 2.950506 4.115519 3.622756 3.340965 4.614787 15 O 4.293367 3.435999 3.741817 3.331370 4.735163 16 O 3.436118 4.292910 3.225318 2.403757 4.136951 17 C 4.235920 4.235675 3.568042 2.766704 4.438348 18 H 5.260902 5.260688 4.641825 3.772255 5.474134 19 H 4.148078 4.147896 3.141310 2.298686 3.820488 20 C 2.439810 1.341753 2.918850 3.691989 3.702395 21 H 3.388851 2.129641 4.004114 4.752480 4.762294 22 C 1.341753 2.439809 2.502948 3.208874 3.222008 23 H 2.129641 3.388851 3.501331 4.123940 4.136748 6 7 8 9 10 6 C 0.000000 7 H 1.113346 0.000000 8 H 1.109820 1.772391 0.000000 9 H 2.190417 2.496077 2.504530 0.000000 10 H 3.541152 4.204528 4.206160 5.018598 0.000000 11 C 3.307614 2.915898 4.371953 3.504971 4.363203 12 H 3.622822 3.341073 4.614760 3.138709 4.940246 13 C 3.607450 3.401267 4.708795 4.362495 3.505585 14 H 4.194678 4.215910 5.281209 4.939455 3.139275 15 O 3.225389 2.403869 4.137020 3.673692 5.020347 16 O 3.741589 3.331197 4.735026 5.019753 3.674082 17 C 3.567983 2.766665 4.438372 4.705203 4.705619 18 H 4.641792 3.772262 5.474196 5.644373 5.644753 19 H 3.141266 2.298607 3.820555 4.623336 4.623646 20 C 2.502949 3.208952 3.221933 2.128482 3.444757 21 H 3.501332 4.124009 4.136683 2.495829 4.301828 22 C 2.918849 3.692113 3.702272 3.444757 2.128481 23 H 4.004113 4.752629 4.762147 4.301828 2.495827 11 12 13 14 15 11 C 0.000000 12 H 1.068086 0.000000 13 C 1.344494 2.244655 0.000000 14 H 2.244656 2.898987 1.068087 0.000000 15 O 1.406424 2.068776 2.261286 3.322699 0.000000 16 O 2.261285 3.322697 1.406423 2.068776 2.332017 17 C 2.290119 3.261608 2.290119 3.261610 1.457151 18 H 2.965260 3.869223 2.965262 3.869233 2.083581 19 H 3.030203 3.935692 3.030201 3.935686 2.084087 20 C 3.169279 2.948944 3.465325 3.596003 4.006054 21 H 3.659759 3.144267 4.084287 4.120065 4.629522 22 C 3.465723 3.596606 3.169347 2.948792 4.411195 23 H 4.084809 4.120810 3.659971 3.144280 5.209570 16 17 18 19 20 16 O 0.000000 17 C 1.457152 0.000000 18 H 2.083580 1.098197 0.000000 19 H 2.084089 1.096935 1.863105 0.000000 20 C 4.410819 4.746214 5.747224 4.859068 0.000000 21 H 5.209107 5.541202 6.470932 5.771534 1.087255 22 C 4.005979 4.746342 5.747342 4.859159 1.461746 23 H 4.629547 5.541410 6.471135 5.771681 2.181254 21 22 23 21 H 0.000000 22 C 2.181254 0.000000 23 H 2.446215 1.087255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568335 0.8962076 0.8619835 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9701684714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.559701267613E-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=1.20D-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 0.001215872 -0.000004609 0.000411647 2 6 0.001216725 0.000004797 0.000412120 3 6 0.000933674 -0.000002306 0.000239068 4 1 0.000079688 0.000005675 -0.000010119 5 1 0.000049506 -0.000001276 0.000029540 6 6 0.000934641 0.000002537 0.000239653 7 1 0.000079788 -0.000005508 -0.000009973 8 1 0.000049703 0.000001173 0.000029601 9 1 0.000126240 -0.000002889 0.000048198 10 1 0.000126125 0.000002895 0.000048140 11 6 -0.001209609 0.000000298 -0.000382949 12 1 -0.000100776 -0.000000119 -0.000032172 13 6 -0.001209604 -0.000000635 -0.000382841 14 1 -0.000100785 0.000000084 -0.000032159 15 8 -0.001706083 0.000002373 -0.000603511 16 8 -0.001705870 -0.000002538 -0.000603057 17 6 -0.000880043 -0.000000143 -0.000071902 18 1 -0.000074312 -0.000000056 0.000053117 19 1 -0.000018134 0.000000033 -0.000031185 20 6 0.001011798 0.000000796 0.000299605 21 1 0.000084982 -0.000000310 0.000024885 22 6 0.001011516 -0.000000597 0.000299424 23 1 0.000084959 0.000000326 0.000024871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706083 RMS 0.000511264 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 = 0.002626282 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 7.47345 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551384 -1.420343 0.342194 2 6 0 1.550621 1.420396 0.343743 3 6 0 0.861695 -0.772111 1.504964 4 1 0 -0.188661 -1.140888 1.524971 5 1 0 1.327811 -1.139172 2.442843 6 6 0 0.861375 0.770525 1.505862 7 1 0 -0.189128 1.138840 1.526477 8 1 0 1.327497 1.136690 2.444090 9 1 0 1.542798 2.509329 0.361212 10 1 0 1.544179 -2.509298 0.358491 11 6 0 -1.006302 0.672938 -1.241237 12 1 0 -0.518706 1.450620 -1.787399 13 6 0 -1.005944 -0.671546 -1.242086 14 1 0 -0.517921 -1.448278 -1.789218 15 8 0 -1.852047 1.165886 -0.231535 16 8 0 -1.851435 -1.166218 -0.233015 17 6 0 -2.459034 -0.000724 0.396085 18 1 0 -3.532367 -0.000859 0.163950 19 1 0 -2.194536 -0.001329 1.460690 20 6 0 2.129408 0.731601 -0.651615 21 1 0 2.624393 1.224397 -1.484861 22 6 0 2.129820 -0.730151 -0.652400 23 1 0 2.625120 -1.221772 -1.486154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840740 0.000000 3 C 1.499303 2.574906 0.000000 4 H 2.122455 3.313695 1.113393 0.000000 5 H 2.131143 3.317719 1.109782 1.772619 0.000000 6 C 2.574905 1.499304 1.542636 2.180926 2.177714 7 H 3.313809 2.122466 2.180923 2.279728 2.886203 8 H 3.317606 2.131133 2.177717 2.886326 2.275863 9 H 3.929728 1.089101 3.541175 4.204328 4.206064 10 H 1.089101 3.929728 2.190435 2.497190 2.503714 11 C 3.664810 3.099792 3.622043 3.407405 4.722740 12 H 4.130722 2.970655 4.205436 4.218606 5.292598 13 C 3.100091 3.664301 3.323322 2.923155 4.386774 14 H 2.970811 4.130094 3.634856 3.344660 4.627377 15 O 4.312898 3.460328 3.759741 3.342660 4.751535 16 O 3.460437 4.312448 3.246069 2.419912 4.155545 17 C 4.254606 4.254369 3.584953 2.780099 4.452581 18 H 5.281215 5.281009 4.658425 3.785818 5.487298 19 H 4.158913 4.158735 3.152239 2.307870 3.829653 20 C 2.439801 1.341704 2.918746 3.690147 3.703785 21 H 3.388824 2.129600 4.004023 4.750467 4.763869 22 C 1.341704 2.439801 2.502823 3.207024 3.223515 23 H 2.129599 3.388823 3.501235 4.121987 4.138460 6 7 8 9 10 6 C 0.000000 7 H 1.113390 0.000000 8 H 1.109784 1.772617 0.000000 9 H 2.190434 2.497129 2.503771 0.000000 10 H 3.541175 4.204457 4.205937 5.018629 0.000000 11 C 3.323295 2.923196 4.386720 3.526767 4.380720 12 H 3.634930 3.344787 4.627365 3.160252 4.953917 13 C 3.621831 3.407290 4.722558 4.380025 3.527365 14 H 4.205127 4.218426 5.292308 4.953137 3.160803 15 O 3.246154 2.420048 4.155637 3.698806 5.038796 16 O 3.759521 3.342509 4.751409 5.038211 3.699181 17 C 3.584905 2.780083 4.452623 4.724007 4.724412 18 H 4.658404 3.785847 5.487379 5.665444 5.665812 19 H 3.152204 2.307807 3.829736 4.634644 4.634948 20 C 2.502824 3.207107 3.223437 2.128438 3.444741 21 H 3.501236 4.122060 4.138392 2.495774 4.301778 22 C 2.918745 3.690278 3.703656 3.444741 2.128437 23 H 4.004023 4.750624 4.763715 4.301779 2.495772 11 12 13 14 15 11 C 0.000000 12 H 1.068097 0.000000 13 C 1.344484 2.244628 0.000000 14 H 2.244628 2.898899 1.068098 0.000000 15 O 1.406336 2.068716 2.261252 3.322668 0.000000 16 O 2.261251 3.322667 1.406335 2.068716 2.332104 17 C 2.290212 3.261728 2.290213 3.261730 1.457161 18 H 2.968090 3.872558 2.968092 3.872567 2.083549 19 H 3.027696 3.932765 3.027695 3.932760 2.084062 20 C 3.191202 2.969764 3.485385 3.613082 4.027040 21 H 3.680408 3.165719 4.102790 4.136419 4.648953 22 C 3.485778 3.613679 3.191266 2.969612 4.430276 23 H 4.103308 4.137158 3.680618 3.165732 5.226855 16 17 18 19 20 16 O 0.000000 17 C 1.457161 0.000000 18 H 2.083548 1.098149 0.000000 19 H 2.084064 1.096970 1.863150 0.000000 20 C 4.429904 4.763168 5.766917 4.867803 0.000000 21 H 5.226394 5.556987 6.490418 5.779339 1.087271 22 C 4.026963 4.763293 5.767032 4.867894 1.461752 23 H 4.648977 5.557194 6.490618 5.779486 2.181250 21 22 23 21 H 0.000000 22 C 2.181250 0.000000 23 H 2.446169 1.087271 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561138 0.8877015 0.8542735 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4309100340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.562634195147E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001053218 -0.000003742 0.000325364 2 6 0.001053906 0.000003931 0.000325751 3 6 0.000812452 -0.000001814 0.000176264 4 1 0.000069633 0.000004351 -0.000008967 5 1 0.000044999 -0.000000864 0.000022457 6 6 0.000813299 0.000002039 0.000176782 7 1 0.000069719 -0.000004204 -0.000008831 8 1 0.000045176 0.000000778 0.000022509 9 1 0.000104680 -0.000001693 0.000036465 10 1 0.000104588 0.000001702 0.000036418 11 6 -0.001047886 0.000000493 -0.000285746 12 1 -0.000086099 -0.000000080 -0.000022814 13 6 -0.001047889 -0.000000849 -0.000285642 14 1 -0.000086107 0.000000042 -0.000022799 15 8 -0.001532724 0.000001587 -0.000506907 16 8 -0.001532584 -0.000001756 -0.000506522 17 6 -0.000838815 -0.000000113 -0.000086936 18 1 -0.000070112 -0.000000043 0.000038495 19 1 -0.000027305 0.000000026 -0.000027227 20 6 0.000964821 -0.000000130 0.000276119 21 1 0.000084221 -0.000000255 0.000024896 22 6 0.000964603 0.000000324 0.000275983 23 1 0.000084207 0.000000271 0.000024887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532724 RMS 0.000453496 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 = 0.002397137 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.73116 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562481 -1.420363 0.345414 2 6 0 1.561725 1.420418 0.346967 3 6 0 0.870225 -0.772113 1.506618 4 1 0 -0.180409 -1.140342 1.523536 5 1 0 1.333663 -1.139326 2.445735 6 6 0 0.869914 0.770529 1.507521 7 1 0 -0.180864 1.138312 1.525059 8 1 0 1.333372 1.136833 2.446986 9 1 0 1.555691 2.509339 0.365447 10 1 0 1.557060 -2.509306 0.362720 11 6 0 -1.017302 0.672932 -1.243980 12 1 0 -0.529203 1.450580 -1.789764 13 6 0 -1.016945 -0.671544 -1.244828 14 1 0 -0.528419 -1.448243 -1.791582 15 8 0 -1.864303 1.165922 -0.235464 16 8 0 -1.863691 -1.166255 -0.236941 17 6 0 -2.468257 -0.000725 0.395028 18 1 0 -3.542646 -0.000864 0.168048 19 1 0 -2.198552 -0.001326 1.458355 20 6 0 2.139993 0.731604 -0.648621 21 1 0 2.635615 1.224378 -1.481523 22 6 0 2.140404 -0.730152 -0.649408 23 1 0 2.636341 -1.221751 -1.482816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840782 0.000000 3 C 1.499280 2.574909 0.000000 4 H 2.122275 3.313131 1.113423 0.000000 5 H 2.131358 3.318001 1.109758 1.772813 0.000000 6 C 2.574908 1.499281 1.542643 2.180566 2.177810 7 H 3.313251 2.122286 2.180562 2.278655 2.886013 8 H 3.317883 2.131348 2.177813 2.886142 2.276159 9 H 3.929759 1.089095 3.541196 4.204211 4.205908 10 H 1.089095 3.929759 2.190453 2.498071 2.503139 11 C 3.682844 3.121094 3.635479 3.412844 4.735538 12 H 4.144447 2.989734 4.214843 4.220485 5.302579 13 C 3.121383 3.682344 3.337960 2.929744 4.400504 14 H 2.989881 4.143828 3.645748 3.347524 4.638710 15 O 4.332337 3.484489 3.777364 3.353869 4.767598 16 O 3.484589 4.331893 3.266442 2.435855 4.173793 17 C 4.273720 4.273489 3.602241 2.794013 4.467260 18 H 5.301769 5.301571 4.675471 3.800052 5.501122 19 H 4.171052 4.170878 3.164464 2.318298 3.840118 20 C 2.439793 1.341662 2.918653 3.688729 3.704807 21 H 3.388801 2.129566 4.003944 4.748924 4.765033 22 C 1.341662 2.439792 2.502711 3.205638 3.224619 23 H 2.129565 3.388800 3.501151 4.120542 4.139720 6 7 8 9 10 6 C 0.000000 7 H 1.113420 0.000000 8 H 1.109759 1.772811 0.000000 9 H 2.190453 2.498007 2.503199 0.000000 10 H 3.541195 4.204347 4.205774 5.018647 0.000000 11 C 3.337944 2.929810 4.400466 3.547244 4.397212 12 H 3.645831 3.347671 4.638715 3.180045 4.966526 13 C 3.635277 3.412753 4.735367 4.396528 3.547827 14 H 4.214542 4.220328 5.302296 4.965757 3.180580 15 O 3.266539 2.436016 4.173908 3.723200 5.056764 16 O 3.777152 3.353742 4.767482 5.056188 3.723562 17 C 3.602202 2.794020 4.467321 4.742726 4.743122 18 H 4.675460 3.800103 5.501224 5.686222 5.686579 19 H 3.164437 2.318252 3.840219 4.646744 4.647042 20 C 2.502712 3.205726 3.224537 2.128400 3.444724 21 H 3.501152 4.120619 4.139648 2.495728 4.301734 22 C 2.918653 3.688868 3.704671 3.444724 2.128400 23 H 4.003944 4.749090 4.764871 4.301734 2.495726 11 12 13 14 15 11 C 0.000000 12 H 1.068109 0.000000 13 C 1.344477 2.244607 0.000000 14 H 2.244607 2.898824 1.068110 0.000000 15 O 1.406256 2.068664 2.261220 3.322643 0.000000 16 O 2.261219 3.322641 1.406255 2.068665 2.332178 17 C 2.290291 3.261830 2.290291 3.261831 1.457170 18 H 2.970721 3.875636 2.970723 3.875644 2.083518 19 H 3.025325 3.930017 3.025324 3.930013 2.084038 20 C 3.213473 2.990609 3.505787 3.630223 4.048917 21 H 3.701936 3.187829 4.122104 4.153331 4.669620 22 C 3.506176 3.630813 3.213535 2.990457 4.450183 23 H 4.122618 4.154063 3.702143 3.187843 5.245253 16 17 18 19 20 16 O 0.000000 17 C 1.457171 0.000000 18 H 2.083517 1.098103 0.000000 19 H 2.084040 1.096998 1.863191 0.000000 20 C 4.449813 4.781369 5.787560 4.878475 0.000000 21 H 5.244794 5.574212 6.511007 5.789163 1.087287 22 C 4.048838 4.781492 5.787672 4.878564 1.461756 23 H 4.669644 5.574418 6.511206 5.789311 2.181247 21 22 23 21 H 0.000000 22 C 2.181247 0.000000 23 H 2.446130 1.087287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558544 0.8792799 0.8465254 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8983634294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.565231952520E-01 A.U. after 9 cycles NFock= 8 Conv=0.92D-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 0.000917200 -0.000002929 0.000254685 2 6 0.000917727 0.000003120 0.000254989 3 6 0.000699392 -0.000001538 0.000118693 4 1 0.000060308 0.000003363 -0.000009785 5 1 0.000039035 -0.000000531 0.000016455 6 6 0.000700149 0.000001757 0.000119164 7 1 0.000060384 -0.000003232 -0.000009656 8 1 0.000039198 0.000000456 0.000016503 9 1 0.000087763 -0.000000952 0.000027447 10 1 0.000087698 0.000000963 0.000027413 11 6 -0.000904826 0.000000647 -0.000202275 12 1 -0.000073102 -0.000000075 -0.000014705 13 6 -0.000904839 -0.000001016 -0.000202186 14 1 -0.000073108 0.000000037 -0.000014690 15 8 -0.001371568 0.000001001 -0.000419265 16 8 -0.001371492 -0.000001171 -0.000418933 17 6 -0.000799090 -0.000000092 -0.000099025 18 1 -0.000066631 -0.000000032 0.000025408 19 1 -0.000035193 0.000000021 -0.000023018 20 6 0.000913210 -0.000000468 0.000251908 21 1 0.000082375 -0.000000240 0.000024535 22 6 0.000913038 0.000000656 0.000251804 23 1 0.000082371 0.000000255 0.000024533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371568 RMS 0.000402119 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 = 0.002111456 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 7.98886 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573413 -1.420380 0.348231 2 6 0 1.572662 1.420438 0.349788 3 6 0 0.878462 -0.772115 1.507790 4 1 0 -0.172412 -1.139847 1.521709 5 1 0 1.339271 -1.139448 2.448136 6 6 0 0.878160 0.770534 1.508699 7 1 0 -0.172853 1.137835 1.523251 8 1 0 1.339003 1.136942 2.449391 9 1 0 1.567964 2.509347 0.369020 10 1 0 1.569325 -2.509312 0.366289 11 6 0 -1.027994 0.672927 -1.246091 12 1 0 -0.539205 1.450546 -1.791324 13 6 0 -1.027637 -0.671544 -1.246937 14 1 0 -0.538422 -1.448216 -1.793139 15 8 0 -1.876663 1.165952 -0.239095 16 8 0 -1.876050 -1.166286 -0.240570 17 6 0 -2.478164 -0.000726 0.393706 18 1 0 -3.553380 -0.000869 0.170881 19 1 0 -2.204249 -0.001324 1.455978 20 6 0 2.151258 0.731606 -0.645550 21 1 0 2.647938 1.224362 -1.477852 22 6 0 2.151667 -0.730151 -0.646338 23 1 0 2.648664 -1.221732 -1.479146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840819 0.000000 3 C 1.499260 2.574912 0.000000 4 H 2.122181 3.312664 1.113443 0.000000 5 H 2.131513 3.318215 1.109743 1.772978 0.000000 6 C 2.574911 1.499261 1.542650 2.180236 2.177888 7 H 3.312791 2.122193 2.180232 2.277683 2.885818 8 H 3.318089 2.131502 2.177891 2.885955 2.276390 9 H 3.929786 1.089089 3.541215 4.204072 4.205796 10 H 1.089089 3.929786 2.190472 2.498815 2.502707 11 C 3.700151 3.141499 3.647818 3.417439 4.747205 12 H 4.157291 3.007532 4.223050 4.221476 5.311286 13 C 3.141779 3.699659 3.351395 2.935323 4.413020 14 H 3.007672 4.156680 3.655243 3.349220 4.648600 15 O 4.351677 3.508475 3.794525 3.364761 4.783127 16 O 3.508567 4.351239 3.286254 2.451267 4.191437 17 C 4.293339 4.293114 3.619829 2.808288 4.482207 18 H 5.322638 5.322446 4.692906 3.814834 5.515458 19 H 4.184680 4.184510 3.178035 2.330004 3.851783 20 C 2.439785 1.341626 2.918572 3.687654 3.705544 21 H 3.388782 2.129538 4.003877 4.747761 4.765878 22 C 1.341626 2.439784 2.502614 3.204625 3.225412 23 H 2.129538 3.388782 3.501079 4.119503 4.140631 6 7 8 9 10 6 C 0.000000 7 H 1.113440 0.000000 8 H 1.109744 1.772976 0.000000 9 H 2.190472 2.498747 2.502771 0.000000 10 H 3.541215 4.204215 4.205654 5.018660 0.000000 11 C 3.351390 2.935415 4.413000 3.566514 4.412763 12 H 3.655337 3.349389 4.648621 3.198173 4.978119 13 C 3.647627 3.417375 4.747046 4.412089 3.567085 14 H 4.222759 4.221344 5.311010 4.977359 3.198695 15 O 3.286364 2.451453 4.191576 3.746995 5.074336 16 O 3.794323 3.364657 4.783023 5.073767 3.747346 17 C 3.619801 2.808318 4.482286 4.761536 4.761924 18 H 4.692906 3.814907 5.515581 5.706891 5.707239 19 H 3.178016 2.329974 3.851902 4.659886 4.660181 20 C 2.502615 3.204717 3.225324 2.128368 3.444708 21 H 3.501080 4.119584 4.140555 2.495690 4.301695 22 C 2.918572 3.687802 3.705401 3.444708 2.128367 23 H 4.003877 4.747937 4.765707 4.301696 2.495689 11 12 13 14 15 11 C 0.000000 12 H 1.068122 0.000000 13 C 1.344471 2.244591 0.000000 14 H 2.244591 2.898763 1.068123 0.000000 15 O 1.406184 2.068623 2.261190 3.322622 0.000000 16 O 2.261189 3.322620 1.406183 2.068624 2.332238 17 C 2.290356 3.261917 2.290357 3.261919 1.457181 18 H 2.973110 3.878415 2.973112 3.878422 2.083490 19 H 3.023138 3.927501 3.023137 3.927497 2.084015 20 C 3.236006 3.011356 3.526452 3.647323 4.071610 21 H 3.724282 3.210500 4.142177 4.170728 4.691476 22 C 3.526836 3.647907 3.236066 3.011204 4.470850 23 H 4.142688 4.171455 3.724489 3.210515 5.264727 16 17 18 19 20 16 O 0.000000 17 C 1.457181 0.000000 18 H 2.083489 1.098062 0.000000 19 H 2.084016 1.097020 1.863231 0.000000 20 C 4.470482 4.800824 5.809128 4.891221 0.000000 21 H 5.264270 5.592897 6.532676 5.801154 1.087303 22 C 4.071531 4.800946 5.809239 4.891311 1.461758 23 H 4.691501 5.593102 6.532874 5.801302 2.181244 21 22 23 21 H 0.000000 22 C 2.181244 0.000000 23 H 2.446095 1.087303 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560849 0.8709702 0.8387633 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3748069011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567535031100E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803013 -0.000002029 0.000196786 2 6 0.000803432 0.000002216 0.000197033 3 6 0.000595530 -0.000001444 0.000066743 4 1 0.000051810 0.000002656 -0.000011868 5 1 0.000032297 -0.000000257 0.000011338 6 6 0.000596215 0.000001652 0.000067175 7 1 0.000051875 -0.000002534 -0.000011742 8 1 0.000032454 0.000000191 0.000011380 9 1 0.000074478 -0.000000546 0.000020549 10 1 0.000074427 0.000000559 0.000020520 11 6 -0.000778443 0.000000757 -0.000130709 12 1 -0.000061625 -0.000000108 -0.000007680 13 6 -0.000778458 -0.000001132 -0.000130616 14 1 -0.000061631 0.000000067 -0.000007665 15 8 -0.001223915 0.000000586 -0.000341361 16 8 -0.001223865 -0.000000762 -0.000341062 17 6 -0.000760278 -0.000000064 -0.000108109 18 1 -0.000063553 -0.000000022 0.000014066 19 1 -0.000041644 0.000000016 -0.000018893 20 6 0.000859247 -0.000000355 0.000228101 21 1 0.000079736 -0.000000269 0.000023981 22 6 0.000859160 0.000000538 0.000228051 23 1 0.000079738 0.000000284 0.000023984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223915 RMS 0.000356713 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 = 0.001812855 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.24655 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584216 -1.420395 0.350655 2 6 0 1.583471 1.420456 0.352215 3 6 0 0.886313 -0.772117 1.508410 4 1 0 -0.164770 -1.139396 1.519261 5 1 0 1.344398 -1.139543 2.450040 6 6 0 0.886020 0.770539 1.509325 7 1 0 -0.165198 1.137402 1.520824 8 1 0 1.344156 1.137025 2.451299 9 1 0 1.579767 2.509354 0.372010 10 1 0 1.581121 -2.509316 0.369274 11 6 0 -1.038326 0.672923 -1.247521 12 1 0 -0.548637 1.450517 -1.792009 13 6 0 -1.037969 -0.671544 -1.248367 14 1 0 -0.547855 -1.448194 -1.793822 15 8 0 -1.889080 1.165974 -0.242388 16 8 0 -1.888466 -1.166310 -0.243860 17 6 0 -2.488767 -0.000726 0.392114 18 1 0 -3.564578 -0.000872 0.172356 19 1 0 -2.211725 -0.001322 1.453590 20 6 0 2.163166 0.731608 -0.642430 21 1 0 2.661337 1.224348 -1.473871 22 6 0 2.163574 -0.730150 -0.643219 23 1 0 2.662064 -1.221716 -1.475163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840852 0.000000 3 C 1.499243 2.574916 0.000000 4 H 2.122158 3.312278 1.113457 0.000000 5 H 2.131621 3.318376 1.109735 1.773115 0.000000 6 C 2.574915 1.499244 1.542657 2.179934 2.177950 7 H 3.312412 2.122170 2.179930 2.276799 2.885620 8 H 3.318242 2.131610 2.177954 2.885765 2.276568 9 H 3.929810 1.089084 3.541234 4.203923 4.205717 10 H 1.089084 3.929810 2.190491 2.499457 2.502380 11 C 3.716702 3.160978 3.658897 3.420918 4.757558 12 H 4.169198 3.023985 4.229887 4.221316 5.318549 13 C 3.161250 3.716217 3.363449 2.939579 4.424128 14 H 3.024117 4.168594 3.663148 3.349422 4.656850 15 O 4.370903 3.532269 3.811075 3.375112 4.797912 16 O 3.532355 4.370470 3.305334 2.465856 4.208233 17 C 4.313511 4.313291 3.637627 2.822763 4.497235 18 H 5.343867 5.343681 4.710657 3.830024 5.530141 19 H 4.199929 4.199761 3.192956 2.342978 3.864514 20 C 2.439778 1.341595 2.918502 3.686848 3.706070 21 H 3.388768 2.129517 4.003821 4.746894 4.766485 22 C 1.341595 2.439777 2.502531 3.203901 3.225973 23 H 2.129517 3.388767 3.501020 4.118779 4.141282 6 7 8 9 10 6 C 0.000000 7 H 1.113454 0.000000 8 H 1.109736 1.773114 0.000000 9 H 2.190490 2.499385 2.502448 0.000000 10 H 3.541233 4.204076 4.205566 5.018671 0.000000 11 C 3.363456 2.939699 4.424125 3.584658 4.427434 12 H 3.663252 3.349616 4.656888 3.214688 4.988716 13 C 3.658716 3.420882 4.757412 4.426768 3.585219 14 H 4.229605 4.221209 5.318281 4.987964 3.215199 15 O 3.305457 2.466070 4.208397 3.770286 5.091580 16 O 3.810881 3.375034 4.797820 5.091016 3.770628 17 C 3.637610 2.822818 4.497335 4.780574 4.780956 18 H 4.710667 3.830120 5.530285 5.727598 5.727939 19 H 3.192945 2.342965 3.864653 4.674262 4.674554 20 C 2.502532 3.203999 3.225880 2.128339 3.444693 21 H 3.501021 4.118865 4.141202 2.495658 4.301662 22 C 2.918502 3.687005 3.705918 3.444693 2.128338 23 H 4.003821 4.747082 4.766303 4.301662 2.495656 11 12 13 14 15 11 C 0.000000 12 H 1.068136 0.000000 13 C 1.344467 2.244579 0.000000 14 H 2.244580 2.898711 1.068137 0.000000 15 O 1.406121 2.068593 2.261163 3.322605 0.000000 16 O 2.261162 3.322603 1.406120 2.068593 2.332285 17 C 2.290412 3.261994 2.290413 3.261996 1.457192 18 H 2.975231 3.880870 2.975232 3.880877 2.083467 19 H 3.021171 3.925253 3.021171 3.925250 2.083992 20 C 3.258700 3.031870 3.547288 3.664269 4.095046 21 H 3.747374 3.233620 4.162946 4.188528 4.714473 22 C 3.547669 3.664849 3.258759 3.031719 4.492210 23 H 4.163455 4.189251 3.747581 3.233638 5.285235 16 17 18 19 20 16 O 0.000000 17 C 1.457192 0.000000 18 H 2.083466 1.098026 0.000000 19 H 2.083994 1.097035 1.863270 0.000000 20 C 4.491845 4.821522 5.831590 4.906134 0.000000 21 H 5.284778 5.613046 6.555398 5.815413 1.087318 22 C 4.094966 4.821644 5.831700 4.906224 1.461758 23 H 4.714499 5.613253 6.555596 5.815563 2.181242 21 22 23 21 H 0.000000 22 C 2.181242 0.000000 23 H 2.446064 1.087318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568359 0.8628018 0.8310140 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8627161103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.569580458847E-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706546 -0.000000962 0.000149291 2 6 0.000706862 0.000001147 0.000149481 3 6 0.000501471 -0.000001506 0.000020602 4 1 0.000044215 0.000002174 -0.000014634 5 1 0.000025331 -0.000000026 0.000006922 6 6 0.000502101 0.000001700 0.000021008 7 1 0.000044270 -0.000002058 -0.000014507 8 1 0.000025486 -0.000000032 0.000006963 9 1 0.000063946 -0.000000365 0.000015256 10 1 0.000063909 0.000000380 0.000015234 11 6 -0.000667090 0.000000839 -0.000069526 12 1 -0.000051533 -0.000000185 -0.000001593 13 6 -0.000667105 -0.000001218 -0.000069428 14 1 -0.000051541 0.000000141 -0.000001579 15 8 -0.001090367 0.000000259 -0.000273438 16 8 -0.001090321 -0.000000438 -0.000273154 17 6 -0.000721893 -0.000000038 -0.000114219 18 1 -0.000060564 -0.000000014 0.000004573 19 1 -0.000046619 0.000000011 -0.000015164 20 6 0.000804915 0.000000081 0.000205589 21 1 0.000076545 -0.000000337 0.000023371 22 6 0.000804887 0.000000095 0.000205575 23 1 0.000076552 0.000000351 0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090367 RMS 0.000316863 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 = 0.001614724 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 8.50424 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594911 -1.420408 0.352692 2 6 0 1.594169 1.420472 0.354254 3 6 0 0.893691 -0.772118 1.508415 4 1 0 -0.157578 -1.138982 1.515993 5 1 0 1.348837 -1.139618 2.451437 6 6 0 0.893408 0.770544 1.509337 7 1 0 -0.157991 1.137008 1.517580 8 1 0 1.348623 1.137087 2.452700 9 1 0 1.591211 2.509361 0.374474 10 1 0 1.592560 -2.509320 0.371735 11 6 0 -1.048239 0.672918 -1.248225 12 1 0 -0.557417 1.450491 -1.791751 13 6 0 -1.047882 -0.671546 -1.249069 14 1 0 -0.556636 -1.448176 -1.793561 15 8 0 -1.901508 1.165990 -0.245312 16 8 0 -1.900894 -1.166328 -0.246780 17 6 0 -2.500060 -0.000727 0.390259 18 1 0 -3.576230 -0.000874 0.172424 19 1 0 -2.221019 -0.001320 1.451222 20 6 0 2.175676 0.731609 -0.639287 21 1 0 2.675781 1.224336 -1.469594 22 6 0 2.176084 -0.730149 -0.640075 23 1 0 2.676510 -1.221701 -1.470886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840881 0.000000 3 C 1.499229 2.574920 0.000000 4 H 2.122189 3.311957 1.113468 0.000000 5 H 2.131696 3.318497 1.109732 1.773229 0.000000 6 C 2.574919 1.499229 1.542663 2.179657 2.178001 7 H 3.312100 2.122202 2.179652 2.275991 2.885420 8 H 3.318355 2.131684 2.178004 2.885576 2.276705 9 H 3.929831 1.089081 3.541252 4.203776 4.205659 10 H 1.089081 3.929831 2.190509 2.500027 2.502128 11 C 3.732451 3.179481 3.668554 3.423034 4.766420 12 H 4.180097 3.039007 4.235186 4.219765 5.324201 13 C 3.179746 3.731973 3.373951 2.942229 4.433633 14 H 3.039132 4.179499 3.669271 3.347835 4.663266 15 O 4.389990 3.555841 3.826874 3.384728 4.811760 16 O 3.555921 4.389561 3.323525 2.479369 4.223961 17 C 4.334246 4.334030 3.655525 2.837274 4.512154 18 H 5.365470 5.365288 4.728624 3.845471 5.544991 19 H 4.216859 4.216692 3.209177 2.357172 3.878147 20 C 2.439772 1.341569 2.918442 3.686247 3.706444 21 H 3.388758 2.129502 4.003775 4.746254 4.766922 22 C 1.341569 2.439772 2.502460 3.203397 3.226368 23 H 2.129501 3.388757 3.500972 4.118294 4.141747 6 7 8 9 10 6 C 0.000000 7 H 1.113465 0.000000 8 H 1.109733 1.773228 0.000000 9 H 2.190508 2.499950 2.502201 0.000000 10 H 3.541251 4.203938 4.205497 5.018682 0.000000 11 C 3.373971 2.942380 4.433650 3.601719 4.441253 12 H 3.669387 3.348056 4.663322 3.229604 4.998317 13 C 3.668383 3.423028 4.766287 4.440594 3.602271 14 H 4.234912 4.219686 5.323940 4.997572 3.230105 15 O 3.323662 2.479613 4.224152 3.793135 5.108538 16 O 3.826689 3.384676 4.811681 5.107979 3.793469 17 C 3.655519 2.837354 4.512277 4.799926 4.800304 18 H 4.728645 3.845592 5.545159 5.748439 5.748775 19 H 3.209176 2.357176 3.878308 4.689990 4.690281 20 C 2.502461 3.203502 3.226269 2.128312 3.444678 21 H 3.500973 4.118385 4.141661 2.495630 4.301633 22 C 2.918443 3.686415 3.706281 3.444678 2.128312 23 H 4.003776 4.746454 4.766727 4.301633 2.495629 11 12 13 14 15 11 C 0.000000 12 H 1.068151 0.000000 13 C 1.344464 2.244571 0.000000 14 H 2.244572 2.898668 1.068152 0.000000 15 O 1.406066 2.068573 2.261137 3.322592 0.000000 16 O 2.261136 3.322591 1.406066 2.068574 2.332318 17 C 2.290461 3.262065 2.290462 3.262067 1.457204 18 H 2.977076 3.882999 2.977077 3.883005 2.083451 19 H 3.019442 3.923290 3.019441 3.923287 2.083970 20 C 3.281445 3.052010 3.568194 3.680943 4.119143 21 H 3.771126 3.257068 4.184335 4.206636 4.738549 22 C 3.568572 3.681518 3.281504 3.051860 4.514193 23 H 4.184843 4.207356 3.771335 3.257091 5.306726 16 17 18 19 20 16 O 0.000000 17 C 1.457205 0.000000 18 H 2.083451 1.097995 0.000000 19 H 2.083971 1.097045 1.863309 0.000000 20 C 4.513829 4.843428 5.854898 4.923245 0.000000 21 H 5.306270 5.634639 6.579134 5.831985 1.087334 22 C 4.119063 4.843549 5.855008 4.923335 1.461758 23 H 4.738578 5.634848 6.579335 5.832138 2.181240 21 22 23 21 H 0.000000 22 C 2.181240 0.000000 23 H 2.446037 1.087334 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581364 0.8548066 0.8233073 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3647359852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.571402041793E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624285 0.000000298 0.000110154 2 6 0.000624495 -0.000000116 0.000110287 3 6 0.000417426 -0.000001711 -0.000019725 4 1 0.000037580 0.000001876 -0.000017609 5 1 0.000018546 0.000000181 0.000003036 6 6 0.000418025 0.000001893 -0.000019328 7 1 0.000037626 -0.000001764 -0.000017481 8 1 0.000018701 -0.000000236 0.000003079 9 1 0.000055446 -0.000000328 0.000011154 10 1 0.000055427 0.000000343 0.000011143 11 6 -0.000569418 0.000000887 -0.000017523 12 1 -0.000042726 -0.000000306 0.000003668 13 6 -0.000569429 -0.000001266 -0.000017433 14 1 -0.000042731 0.000000263 0.000003684 15 8 -0.000970893 -0.000000074 -0.000215259 16 8 -0.000970868 -0.000000095 -0.000214980 17 6 -0.000683614 -0.000000027 -0.000117523 18 1 -0.000057399 -0.000000008 -0.000003083 19 1 -0.000050178 0.000000009 -0.000012071 20 6 0.000751811 0.000000774 0.000185062 21 1 0.000073025 -0.000000450 0.000022831 22 6 0.000751823 -0.000000608 0.000185071 23 1 0.000073041 0.000000464 0.000022846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970893 RMS 0.000282142 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 = 0.001690704 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.76191 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605494 -1.420420 0.354342 2 6 0 1.604756 1.420487 0.355907 3 6 0 0.900515 -0.772120 1.507754 4 1 0 -0.150919 -1.138600 1.511751 5 1 0 1.352416 -1.139678 2.452313 6 6 0 0.900243 0.770549 1.508683 7 1 0 -0.151318 1.136648 1.513364 8 1 0 1.352232 1.137133 2.453580 9 1 0 1.602363 2.509368 0.376456 10 1 0 1.603709 -2.509323 0.373715 11 6 0 -1.057675 0.672913 -1.248163 12 1 0 -0.565464 1.450468 -1.790491 13 6 0 -1.057318 -0.671548 -1.249005 14 1 0 -0.564684 -1.448161 -1.792298 15 8 0 -1.913903 1.166000 -0.247847 16 8 0 -1.913288 -1.166341 -0.249312 17 6 0 -2.512008 -0.000727 0.388157 18 1 0 -3.588307 -0.000876 0.171091 19 1 0 -2.232106 -0.001319 1.448900 20 6 0 2.188745 0.731610 -0.636138 21 1 0 2.691230 1.224325 -1.465034 22 6 0 2.189154 -0.730147 -0.636926 23 1 0 2.691964 -1.221687 -1.466323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840907 0.000000 3 C 1.499216 2.574923 0.000000 4 H 2.122264 3.311690 1.113480 0.000000 5 H 2.131747 3.318589 1.109732 1.773323 0.000000 6 C 2.574923 1.499217 1.542669 2.179403 2.178041 7 H 3.311845 2.122278 2.179398 2.275248 2.885221 8 H 3.318436 2.131734 2.178045 2.885389 2.276812 9 H 3.929851 1.089077 3.541269 4.203636 4.205614 10 H 1.089077 3.929851 2.190526 2.500546 2.501928 11 C 3.747337 3.196943 3.676643 3.423581 4.773630 12 H 4.189912 3.052504 4.238798 4.216624 5.328086 13 C 3.197202 3.746864 3.382743 2.943038 4.441364 14 H 3.052623 4.189319 3.673444 3.344214 4.667671 15 O 4.408895 3.579140 3.841795 3.393446 4.824505 16 O 3.579216 4.408469 3.340685 2.491597 4.238432 17 C 4.355513 4.355299 3.673398 2.851658 4.526777 18 H 5.387417 5.387238 4.746684 3.861013 5.559819 19 H 4.235455 4.235289 3.226594 2.372488 3.892492 20 C 2.439768 1.341547 2.918392 3.685802 3.706709 21 H 3.388750 2.129492 4.003739 4.745785 4.767237 22 C 1.341547 2.439767 2.502400 3.203059 3.226645 23 H 2.129491 3.388750 3.500934 4.117987 4.142079 6 7 8 9 10 6 C 0.000000 7 H 1.113476 0.000000 8 H 1.109734 1.773322 0.000000 9 H 2.190526 2.500463 2.502007 0.000000 10 H 3.541268 4.203811 4.205440 5.018692 0.000000 11 C 3.382776 2.943224 4.441403 3.617700 4.454221 12 H 3.673573 3.344467 4.667749 3.242900 5.006900 13 C 3.676484 3.423608 4.773510 4.453566 3.618247 14 H 4.238533 4.216576 5.327833 5.006158 3.243395 15 O 3.340838 2.491874 4.238654 3.815562 5.125226 16 O 3.841620 3.393423 4.824442 5.124668 3.815893 17 C 3.673404 2.851766 4.526925 4.819622 4.819999 18 H 4.746718 3.861159 5.560014 5.769450 5.769783 19 H 3.226602 2.372510 3.892677 4.707105 4.707398 20 C 2.502401 3.203171 3.226540 2.128288 3.444665 21 H 3.500935 4.118085 4.141987 2.495607 4.301608 22 C 2.918393 3.685984 3.706535 3.444665 2.128288 23 H 4.003740 4.746001 4.767027 4.301608 2.495605 11 12 13 14 15 11 C 0.000000 12 H 1.068168 0.000000 13 C 1.344461 2.244566 0.000000 14 H 2.244567 2.898630 1.068169 0.000000 15 O 1.406020 2.068565 2.261114 3.322583 0.000000 16 O 2.261113 3.322582 1.406020 2.068566 2.332341 17 C 2.290506 3.262133 2.290507 3.262134 1.457218 18 H 2.978652 3.884814 2.978654 3.884820 2.083443 19 H 3.017950 3.921611 3.017951 3.921609 2.083947 20 C 3.304128 3.071637 3.589065 3.697226 4.143813 21 H 3.795442 3.280719 4.206259 4.224957 4.763633 22 C 3.589441 3.697798 3.304187 3.071490 4.536720 23 H 4.206768 4.225675 3.795656 3.280748 5.329141 16 17 18 19 20 16 O 0.000000 17 C 1.457219 0.000000 18 H 2.083443 1.097970 0.000000 19 H 2.083949 1.097051 1.863351 0.000000 20 C 4.536356 4.866474 5.878987 4.942519 0.000000 21 H 5.328682 5.657628 6.603833 5.850851 1.087350 22 C 4.143735 4.866597 5.879097 4.942610 1.461757 23 H 4.763668 5.657841 6.604038 5.851008 2.181239 21 22 23 21 H 0.000000 22 C 2.181239 0.000000 23 H 2.446012 1.087350 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7600114 0.8470177 0.8156755 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8835821681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.573030418773E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-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 0.000553542 0.000001765 0.000077819 2 6 0.000553659 -0.000001588 0.000077895 3 6 0.000343298 -0.000002051 -0.000054373 4 1 0.000031932 0.000001714 -0.000020475 5 1 0.000012206 0.000000386 -0.000000446 6 6 0.000343876 0.000002213 -0.000053979 7 1 0.000031966 -0.000001603 -0.000020343 8 1 0.000012365 -0.000000437 -0.000000398 9 1 0.000048455 -0.000000381 0.000007943 10 1 0.000048452 0.000000397 0.000007940 11 6 -0.000484317 0.000000911 0.000026220 12 1 -0.000035133 -0.000000476 0.000008183 13 6 -0.000484329 -0.000001286 0.000026310 14 1 -0.000035137 0.000000433 0.000008199 15 8 -0.000864908 -0.000000512 -0.000166209 16 8 -0.000864884 0.000000352 -0.000165935 17 6 -0.000645374 -0.000000011 -0.000118366 18 1 -0.000053891 -0.000000003 -0.000008998 19 1 -0.000052446 0.000000007 -0.000009772 20 6 0.000700967 0.000001668 0.000166919 21 1 0.000069323 -0.000000607 0.000022442 22 6 0.000701032 -0.000001511 0.000166960 23 1 0.000069347 0.000000620 0.000022465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864908 RMS 0.000252091 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 = 0.002212845 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.01958 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615950 -1.420430 0.355608 2 6 0 1.615213 1.420500 0.357174 3 6 0 0.906716 -0.772121 1.506389 4 1 0 -0.144864 -1.138246 1.506425 5 1 0 1.355000 -1.139728 2.452653 6 6 0 0.906455 0.770553 1.507326 7 1 0 -0.145246 1.136317 1.508070 8 1 0 1.354853 1.137167 2.453924 9 1 0 1.613252 2.509374 0.377982 10 1 0 1.614600 -2.509326 0.375241 11 6 0 -1.066579 0.672908 -1.247309 12 1 0 -0.572713 1.450445 -1.788191 13 6 0 -1.066223 -0.671550 -1.248149 14 1 0 -0.571934 -1.448149 -1.789995 15 8 0 -1.926218 1.166006 -0.249982 16 8 0 -1.925603 -1.166349 -0.251443 17 6 0 -2.524549 -0.000727 0.385833 18 1 0 -3.600756 -0.000876 0.168407 19 1 0 -2.244897 -0.001317 1.446645 20 6 0 2.202319 0.731612 -0.632996 21 1 0 2.707635 1.224315 -1.460198 22 6 0 2.202730 -0.730145 -0.633783 23 1 0 2.708377 -1.221674 -1.461481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840930 0.000000 3 C 1.499205 2.574927 0.000000 4 H 2.122375 3.311469 1.113494 0.000000 5 H 2.131780 3.318660 1.109734 1.773399 0.000000 6 C 2.574926 1.499206 1.542674 2.179171 2.178074 7 H 3.311636 2.122390 2.179165 2.274563 2.885022 8 H 3.318494 2.131766 2.178079 2.885205 2.276894 9 H 3.929868 1.089075 3.541285 4.203509 4.205579 10 H 1.089075 3.929868 2.190543 2.501030 2.501766 11 C 3.761299 3.213296 3.683049 3.422409 4.779060 12 H 4.198576 3.064394 4.240609 4.211754 5.330087 13 C 3.213551 3.760828 3.389702 2.941834 4.447184 14 H 3.064509 4.197986 3.675536 3.338384 4.669931 15 O 4.427567 3.602103 3.855735 3.401142 4.836015 16 O 3.602176 4.427141 3.356698 2.502383 4.251494 17 C 4.377237 4.377024 3.691108 2.865760 4.540922 18 H 5.409640 5.409461 4.764695 3.876479 5.574431 19 H 4.255629 4.255462 3.245053 2.388790 3.907338 20 C 2.439764 1.341528 2.918350 3.685480 3.706898 21 H 3.388746 2.129487 4.003711 4.745450 4.767465 22 C 1.341528 2.439764 2.502350 3.202848 3.226840 23 H 2.129487 3.388746 3.500905 4.117816 4.142317 6 7 8 9 10 6 C 0.000000 7 H 1.113490 0.000000 8 H 1.109736 1.773398 0.000000 9 H 2.190543 2.500940 2.501851 0.000000 10 H 3.541285 4.203698 4.205390 5.018701 0.000000 11 C 3.389751 2.942060 4.447246 3.632585 4.466319 12 H 3.675680 3.338674 4.670032 3.254547 5.014436 13 C 3.682901 3.422473 4.778955 4.465665 3.633129 14 H 4.240353 4.211740 5.329841 5.013696 3.255038 15 O 3.356867 2.502697 4.251749 3.837555 5.141631 16 O 3.855569 3.401150 4.835968 5.141071 3.837885 17 C 3.691126 2.865897 4.541098 4.839636 4.840014 18 H 4.764741 3.876655 5.574656 5.790610 5.790945 19 H 3.245071 2.388831 3.907551 4.725561 4.725858 20 C 2.502351 3.202970 3.226725 2.128266 3.444653 21 H 3.500907 4.117923 4.142218 2.495587 4.301586 22 C 2.918351 3.685676 3.706709 3.444653 2.128265 23 H 4.003712 4.745684 4.767238 4.301585 2.495585 11 12 13 14 15 11 C 0.000000 12 H 1.068187 0.000000 13 C 1.344458 2.244562 0.000000 14 H 2.244563 2.898594 1.068187 0.000000 15 O 1.405982 2.068567 2.261093 3.322579 0.000000 16 O 2.261092 3.322577 1.405982 2.068568 2.332355 17 C 2.290549 3.262200 2.290550 3.262202 1.457233 18 H 2.979981 3.886342 2.979982 3.886348 2.083444 19 H 3.016686 3.920201 3.016687 3.920199 2.083925 20 C 3.326638 3.090631 3.609798 3.713015 4.168959 21 H 3.820218 3.304450 4.228625 4.243395 4.789636 22 C 3.610173 3.713585 3.326699 3.090487 4.559704 23 H 4.229137 4.244114 3.820438 3.304489 5.352403 16 17 18 19 20 16 O 0.000000 17 C 1.457234 0.000000 18 H 2.083444 1.097950 0.000000 19 H 2.083926 1.097054 1.863397 0.000000 20 C 4.559340 4.890564 5.903767 4.963851 0.000000 21 H 5.351940 5.681928 6.629422 5.871923 1.087365 22 C 4.168884 4.890689 5.903879 4.963945 1.461757 23 H 4.789679 5.682147 6.629633 5.872085 2.181239 21 22 23 21 H 0.000000 22 C 2.181239 0.000000 23 H 2.445989 1.087365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624781 0.8394674 0.8081521 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4218517963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000370 0.000000 0.000024 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574492986562E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492301 0.000003437 0.000051093 2 6 0.000492334 -0.000003267 0.000051116 3 6 0.000278751 -0.000002513 -0.000083569 4 1 0.000027261 0.000001654 -0.000023018 5 1 0.000006471 0.000000600 -0.000003615 6 6 0.000279314 0.000002653 -0.000083173 7 1 0.000027282 -0.000001542 -0.000022880 8 1 0.000006638 -0.000000649 -0.000003559 9 1 0.000042595 -0.000000494 0.000005402 10 1 0.000042605 0.000000510 0.000005408 11 6 -0.000410837 0.000000919 0.000062424 12 1 -0.000028689 -0.000000694 0.000012004 13 6 -0.000410844 -0.000001286 0.000062515 14 1 -0.000028693 0.000000652 0.000012021 15 8 -0.000771422 -0.000001106 -0.000125463 16 8 -0.000771398 0.000000960 -0.000125188 17 6 -0.000607235 0.000000002 -0.000117155 18 1 -0.000049976 0.000000001 -0.000013348 19 1 -0.000053599 0.000000006 -0.000008308 20 6 0.000652957 0.000002729 0.000151348 21 1 0.000065539 -0.000000805 0.000022248 22 6 0.000653077 -0.000002585 0.000151419 23 1 0.000065568 0.000000819 0.000022279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771422 RMS 0.000226224 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 = 0.003047867 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.27725 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626251 -1.420438 0.356492 2 6 0 1.625513 1.420511 0.358059 3 6 0 0.912243 -0.772121 1.504301 4 1 0 -0.139461 -1.137917 1.499959 5 1 0 1.356505 -1.139768 2.452449 6 6 0 0.911994 0.770558 1.505247 7 1 0 -0.139826 1.136013 1.501640 8 1 0 1.356398 1.137189 2.453724 9 1 0 1.623883 2.509380 0.379075 10 1 0 1.625236 -2.509329 0.376336 11 6 0 -1.074912 0.672902 -1.245658 12 1 0 -0.579121 1.450422 -1.784842 13 6 0 -1.074555 -0.671552 -1.246496 14 1 0 -0.578342 -1.448137 -1.786641 15 8 0 -1.938409 1.166008 -0.251718 16 8 0 -1.937793 -1.166353 -0.253174 17 6 0 -2.537603 -0.000727 0.383318 18 1 0 -3.613504 -0.000875 0.164468 19 1 0 -2.259245 -0.001315 1.444473 20 6 0 2.216339 0.731613 -0.629869 21 1 0 2.724928 1.224306 -1.455089 22 6 0 2.216753 -0.730143 -0.630655 23 1 0 2.725681 -1.221662 -1.456366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840950 0.000000 3 C 1.499195 2.574930 0.000000 4 H 2.122515 3.311288 1.113511 0.000000 5 H 2.131800 3.318714 1.109737 1.773459 0.000000 6 C 2.574929 1.499196 1.542679 2.178959 2.178101 7 H 3.311470 2.122531 2.178952 2.273931 2.884826 8 H 3.318533 2.131785 2.178106 2.885026 2.276958 9 H 3.929883 1.089072 3.541301 4.203396 4.205550 10 H 1.089072 3.929883 2.190560 2.501490 2.501631 11 C 3.774286 3.228486 3.687703 3.419436 4.782630 12 H 4.206045 3.074626 4.240557 4.205082 5.330137 13 C 3.228739 3.773817 3.394756 2.938522 4.451008 14 H 3.074738 4.205456 3.675478 3.330253 4.669968 15 O 4.445944 3.624657 3.868612 3.407734 4.846192 16 O 3.624729 4.445517 3.371474 2.511629 4.263039 17 C 4.399315 4.399101 3.708515 2.879439 4.554425 18 H 5.432040 5.431861 4.782506 3.891706 5.588643 19 H 4.277229 4.277059 3.264361 2.405915 3.922466 20 C 2.439762 1.341514 2.918316 3.685255 3.707029 21 H 3.388745 2.129487 4.003691 4.745222 4.767628 22 C 1.341514 2.439761 2.502308 3.202739 3.226972 23 H 2.129487 3.388744 3.500885 4.117755 4.142485 6 7 8 9 10 6 C 0.000000 7 H 1.113507 0.000000 8 H 1.109740 1.773458 0.000000 9 H 2.190559 2.501391 2.501724 0.000000 10 H 3.541300 4.203602 4.205343 5.018709 0.000000 11 C 3.394821 2.938793 4.451096 3.646354 4.477528 12 H 3.675639 3.330585 4.670095 3.264529 5.020907 13 C 3.687567 3.419542 4.782542 4.476871 3.646900 14 H 4.240311 4.205107 5.329899 5.020165 3.265020 15 O 3.371662 2.511984 4.263332 3.859076 5.157723 16 O 3.868456 3.407778 4.846163 5.157159 3.859409 17 C 3.708547 2.879610 4.554632 4.859899 4.860283 18 H 4.782566 3.891913 5.588901 5.811855 5.812196 19 H 3.264390 2.405976 3.922710 4.745245 4.745549 20 C 2.502310 3.202872 3.226846 2.128245 3.444642 21 H 3.500886 4.117871 4.142376 2.495570 4.301566 22 C 2.918317 3.685470 3.706823 3.444642 2.128244 23 H 4.003692 4.745478 4.767380 4.301566 2.495569 11 12 13 14 15 11 C 0.000000 12 H 1.068207 0.000000 13 C 1.344454 2.244559 0.000000 14 H 2.244560 2.898560 1.068207 0.000000 15 O 1.405951 2.068580 2.261073 3.322578 0.000000 16 O 2.261073 3.322576 1.405951 2.068581 2.332362 17 C 2.290591 3.262270 2.290592 3.262272 1.457249 18 H 2.981088 3.887616 2.981089 3.887621 2.083452 19 H 3.015629 3.919035 3.015630 3.919033 2.083901 20 C 3.348876 3.108897 3.630301 3.728227 4.194476 21 H 3.845346 3.328153 4.251336 4.261863 4.816452 22 C 3.630678 3.728797 3.348940 3.108758 4.583050 23 H 4.251855 4.262586 3.845576 3.328204 5.376418 16 17 18 19 20 16 O 0.000000 17 C 1.457250 0.000000 18 H 2.083452 1.097934 0.000000 19 H 2.083903 1.097056 1.863446 0.000000 20 C 4.582684 4.915571 5.929130 4.987077 0.000000 21 H 5.375948 5.707423 6.655806 5.895048 1.087381 22 C 4.194404 4.915698 5.929245 4.987174 1.461757 23 H 4.816505 5.707650 6.656026 5.895218 2.181240 21 22 23 21 H 0.000000 22 C 2.181240 0.000000 23 H 2.445968 1.087381 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655419 0.8321843 0.8007693 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9817723130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.575813776924E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439061 0.000005299 0.000029096 2 6 0.000439012 -0.000005139 0.000029062 3 6 0.000223289 -0.000003076 -0.000107589 4 1 0.000023522 0.000001664 -0.000025109 5 1 0.000001429 0.000000828 -0.000006520 6 6 0.000223846 0.000003187 -0.000107181 7 1 0.000023528 -0.000001550 -0.000024964 8 1 0.000001606 -0.000000873 -0.000006451 9 1 0.000037609 -0.000000646 0.000003380 10 1 0.000037633 0.000000662 0.000003395 11 6 -0.000348081 0.000000910 0.000091648 12 1 -0.000023330 -0.000000951 0.000015164 13 6 -0.000348082 -0.000001264 0.000091742 14 1 -0.000023334 0.000000910 0.000015183 15 8 -0.000689215 -0.000001862 -0.000092073 16 8 -0.000689187 0.000001732 -0.000091799 17 6 -0.000569379 0.000000014 -0.000114330 18 1 -0.000045693 0.000000004 -0.000016349 19 1 -0.000053820 0.000000006 -0.000007622 20 6 0.000607966 0.000003939 0.000138331 21 1 0.000061724 -0.000001040 0.000022257 22 6 0.000608138 -0.000003806 0.000138430 23 1 0.000061759 0.000001055 0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689215 RMS 0.000204024 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 = 0.004198119 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.53492 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636364 -1.420445 0.357005 2 6 0 1.635624 1.420522 0.358571 3 6 0 0.917067 -0.772122 1.501492 4 1 0 -0.134734 -1.137613 1.492344 5 1 0 1.356892 -1.139801 2.451699 6 6 0 0.916833 0.770562 1.502448 7 1 0 -0.135081 1.135736 1.494069 8 1 0 1.356832 1.137203 2.452979 9 1 0 1.634243 2.509385 0.379756 10 1 0 1.635604 -2.509331 0.377021 11 6 0 -1.082653 0.672896 -1.243232 12 1 0 -0.584681 1.450399 -1.780469 13 6 0 -1.082297 -0.671554 -1.244068 14 1 0 -0.583903 -1.448126 -1.782263 15 8 0 -1.950430 1.166007 -0.253064 16 8 0 -1.949814 -1.166355 -0.254515 17 6 0 -2.551068 -0.000727 0.380650 18 1 0 -3.626467 -0.000874 0.159402 19 1 0 -2.274962 -0.001313 1.442395 20 6 0 2.230738 0.731615 -0.626758 21 1 0 2.743027 1.224299 -1.449712 22 6 0 2.231157 -0.730142 -0.627541 23 1 0 2.743794 -1.221650 -1.450980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840967 0.000000 3 C 1.499187 2.574933 0.000000 4 H 2.122682 3.311142 1.113532 0.000000 5 H 2.131809 3.318755 1.109742 1.773504 0.000000 6 C 2.574932 1.499188 1.542684 2.178767 2.178122 7 H 3.311343 2.122700 2.178759 2.273349 2.884633 8 H 3.318555 2.131792 2.178128 2.884853 2.277004 9 H 3.929896 1.089070 3.541316 4.203299 4.205524 10 H 1.089070 3.929896 2.190576 2.501930 2.501515 11 C 3.786276 3.242491 3.690592 3.414655 4.784325 12 H 4.212313 3.083202 4.238646 4.196614 5.328236 13 C 3.242744 3.785806 3.397892 2.933093 4.452818 14 H 3.083313 4.211722 3.673274 3.319823 4.667782 15 O 4.463968 3.646733 3.880381 3.413190 4.854985 16 O 3.646806 4.463538 3.384965 2.519297 4.273009 17 C 4.421622 4.421405 3.725493 2.892584 4.567153 18 H 5.454504 5.454322 4.799972 3.906546 5.602289 19 H 4.300055 4.299880 3.284310 2.423684 3.937666 20 C 2.439761 1.341502 2.918288 3.685114 3.707116 21 H 3.388746 2.129491 4.003677 4.745085 4.767740 22 C 1.341502 2.439760 2.502274 3.202716 3.227054 23 H 2.129491 3.388745 3.500872 4.117784 4.142597 6 7 8 9 10 6 C 0.000000 7 H 1.113528 0.000000 8 H 1.109745 1.773503 0.000000 9 H 2.190576 2.501822 2.501618 0.000000 10 H 3.541315 4.203526 4.205296 5.018716 0.000000 11 C 3.397976 2.933416 4.452936 3.659003 4.487840 12 H 3.673454 3.320204 4.667938 3.272864 5.026320 13 C 3.690470 3.414807 4.784256 4.487177 3.659554 14 H 4.238409 4.196681 5.328006 5.025573 3.273359 15 O 3.385173 2.519699 4.273345 3.880078 5.173467 16 O 3.880236 3.413272 4.854978 5.172893 3.880419 17 C 3.725540 2.892791 4.567396 4.880316 4.880710 18 H 4.800047 3.906788 5.602587 5.833097 5.833447 19 H 3.284349 2.423766 3.937947 4.765993 4.766309 20 C 2.502276 3.202861 3.226917 2.128225 3.444631 21 H 3.500873 4.117912 4.142477 2.495556 4.301549 22 C 2.918289 3.685350 3.706888 3.444631 2.128225 23 H 4.003678 4.745367 4.767468 4.301549 2.495555 11 12 13 14 15 11 C 0.000000 12 H 1.068228 0.000000 13 C 1.344451 2.244557 0.000000 14 H 2.244558 2.898526 1.068229 0.000000 15 O 1.405926 2.068603 2.261056 3.322580 0.000000 16 O 2.261056 3.322578 1.405926 2.068604 2.332362 17 C 2.290633 3.262343 2.290634 3.262345 1.457267 18 H 2.982002 3.888670 2.982003 3.888675 2.083468 19 H 3.014755 3.918083 3.014756 3.918082 2.083876 20 C 3.370764 3.126385 3.650501 3.742815 4.220251 21 H 3.870725 3.351740 4.274301 4.280293 4.843956 22 C 3.650881 3.743387 3.370833 3.126251 4.606657 23 H 4.274829 4.281023 3.870968 3.351807 5.401079 16 17 18 19 20 16 O 0.000000 17 C 1.457268 0.000000 18 H 2.083467 1.097922 0.000000 19 H 2.083877 1.097058 1.863501 0.000000 20 C 4.606286 4.941342 5.954951 5.011977 0.000000 21 H 5.400600 5.733965 6.682870 5.920019 1.087396 22 C 4.220184 4.941475 5.955071 5.012079 1.461757 23 H 4.844022 5.734203 6.683102 5.920199 2.181241 21 22 23 21 H 0.000000 22 C 2.181241 0.000000 23 H 2.445949 1.087396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691950 0.8251893 0.7935550 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5649279973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000318 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577013353778E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392662 0.000007310 0.000011163 2 6 0.000392538 -0.000007161 0.000011070 3 6 0.000176326 -0.000003714 -0.000126706 4 1 0.000020635 0.000001718 -0.000026680 5 1 -0.000002881 0.000001067 -0.000009172 6 6 0.000176880 0.000003791 -0.000126285 7 1 0.000020622 -0.000001601 -0.000026527 8 1 -0.000002691 -0.000001109 -0.000009089 9 1 0.000033323 -0.000000825 0.000001773 10 1 0.000033359 0.000000840 0.000001797 11 6 -0.000295157 0.000000896 0.000114366 12 1 -0.000018978 -0.000001234 0.000017677 13 6 -0.000295155 -0.000001233 0.000114457 14 1 -0.000018981 0.000001194 0.000017696 15 8 -0.000616977 -0.000002742 -0.000065087 16 8 -0.000616941 0.000002632 -0.000064809 17 6 -0.000532024 0.000000024 -0.000110300 18 1 -0.000041154 0.000000006 -0.000018228 19 1 -0.000053278 0.000000006 -0.000007576 20 6 0.000565898 0.000005259 0.000127696 21 1 0.000057905 -0.000001306 0.000022442 22 6 0.000566124 -0.000005142 0.000127826 23 1 0.000057946 0.000001322 0.000022495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616977 RMS 0.000184960 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 = 0.005694417 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 9.79259 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646263 -1.420450 0.357166 2 6 0 1.645518 1.420531 0.358730 3 6 0 0.921188 -0.772123 1.497988 4 1 0 -0.130680 -1.137332 1.483622 5 1 0 1.356171 -1.139828 2.450418 6 6 0 0.920968 0.770566 1.498955 7 1 0 -0.131006 1.135483 1.485397 8 1 0 1.356165 1.137207 2.451701 9 1 0 1.644314 2.509390 0.380049 10 1 0 1.645691 -2.509332 0.377322 11 6 0 -1.089811 0.672890 -1.240078 12 1 0 -0.589423 1.450375 -1.775138 13 6 0 -1.089455 -0.671557 -1.240911 14 1 0 -0.588646 -1.448113 -1.776927 15 8 0 -1.962247 1.166004 -0.254042 16 8 0 -1.961630 -1.166354 -0.255487 17 6 0 -2.564838 -0.000726 0.377865 18 1 0 -3.639552 -0.000872 0.153359 19 1 0 -2.291832 -0.001311 1.440413 20 6 0 2.245449 0.731617 -0.623657 21 1 0 2.761838 1.224292 -1.444070 22 6 0 2.245875 -0.730140 -0.624435 23 1 0 2.762623 -1.221640 -1.445327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840982 0.000000 3 C 1.499179 2.574935 0.000000 4 H 2.122873 3.311031 1.113558 0.000000 5 H 2.131808 3.318782 1.109747 1.773535 0.000000 6 C 2.574935 1.499180 1.542689 2.178594 2.178138 7 H 3.311252 2.122892 2.178585 2.272816 2.884442 8 H 3.318561 2.131790 2.178144 2.884685 2.277035 9 H 3.929907 1.089068 3.541331 4.203220 4.205502 10 H 1.089068 3.929907 2.190592 2.502354 2.501417 11 C 3.797284 3.255331 3.691773 3.408134 4.784196 12 H 4.217423 3.090185 4.234950 4.186430 5.324454 13 C 3.255587 3.796808 3.399172 2.925624 4.452670 14 H 3.090297 4.216828 3.669010 3.307189 4.663453 15 O 4.481592 3.668275 3.891034 3.417524 4.862393 16 O 3.668352 4.481155 3.397166 2.525415 4.281405 17 C 4.444032 4.443809 3.741939 2.905116 4.579011 18 H 5.476914 5.476726 4.816971 3.920883 5.615243 19 H 4.323885 4.323702 3.304689 2.441923 3.952754 20 C 2.439760 1.341493 2.918266 3.685049 3.707163 21 H 3.388748 2.129499 4.003669 4.745030 4.767808 22 C 1.341493 2.439760 2.502247 3.202768 3.227094 23 H 2.129499 3.388747 3.500865 4.117895 4.142660 6 7 8 9 10 6 C 0.000000 7 H 1.113553 0.000000 8 H 1.109750 1.773534 0.000000 9 H 2.190591 2.502234 2.501532 0.000000 10 H 3.541329 4.203470 4.205249 5.018723 0.000000 11 C 3.399276 2.926006 4.452821 3.670556 4.497276 12 H 3.669212 3.307627 4.663642 3.279623 5.030716 13 C 3.691664 3.408339 4.784147 4.496601 3.671119 14 H 4.234723 4.186546 5.324234 5.029959 3.280127 15 O 3.397396 2.525871 4.281791 3.900518 5.188828 16 O 3.890900 3.417648 4.862409 5.188240 3.900872 17 C 3.742002 2.905364 4.579296 4.900780 4.901189 18 H 4.817062 3.921163 5.615584 5.854233 5.854598 19 H 3.304741 2.442027 3.953076 4.787613 4.787945 20 C 2.502249 3.202929 3.226942 2.128207 3.444622 21 H 3.500866 4.118035 4.142527 2.495545 4.301534 22 C 2.918268 3.685310 3.706910 3.444622 2.128206 23 H 4.003670 4.745341 4.767506 4.301534 2.495544 11 12 13 14 15 11 C 0.000000 12 H 1.068252 0.000000 13 C 1.344447 2.244554 0.000000 14 H 2.244555 2.898489 1.068252 0.000000 15 O 1.405906 2.068634 2.261041 3.322585 0.000000 16 O 2.261040 3.322584 1.405907 2.068635 2.332359 17 C 2.290677 3.262419 2.290678 3.262421 1.457285 18 H 2.982750 3.889538 2.982751 3.889543 2.083489 19 H 3.014039 3.917315 3.014040 3.917315 2.083849 20 C 3.392254 3.143092 3.670352 3.756774 4.246177 21 H 3.896262 3.375155 4.297437 4.298637 4.872016 22 C 3.670737 3.757350 3.392329 3.142965 4.630426 23 H 4.297979 4.299378 3.896522 3.375241 5.426270 16 17 18 19 20 16 O 0.000000 17 C 1.457286 0.000000 18 H 2.083489 1.097913 0.000000 19 H 2.083851 1.097060 1.863560 0.000000 20 C 4.630050 4.967719 5.981098 5.038302 0.000000 21 H 5.425778 5.761388 6.710484 5.946589 1.087411 22 C 4.246116 4.967858 5.981225 5.038410 1.461758 23 H 4.872098 5.761641 6.710732 5.946782 2.181243 21 22 23 21 H 0.000000 22 C 2.181243 0.000000 23 H 2.445932 1.087411 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7734143 0.8184927 0.7865294 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1720252022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.578108790065E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352168 0.000009405 -0.000003214 2 6 0.000351974 -0.000009269 -0.000003371 3 6 0.000137228 -0.000004386 -0.000141185 4 1 0.000018494 0.000001790 -0.000027700 5 1 -0.000006446 0.000001310 -0.000011556 6 6 0.000137780 0.000004426 -0.000140752 7 1 0.000018459 -0.000001671 -0.000027538 8 1 -0.000006241 -0.000001347 -0.000011453 9 1 0.000029612 -0.000001017 0.000000508 10 1 0.000029659 0.000001033 0.000000542 11 6 -0.000251134 0.000000880 0.000130987 12 1 -0.000015537 -0.000001523 0.000019551 13 6 -0.000251128 -0.000001193 0.000131076 14 1 -0.000015538 0.000001484 0.000019570 15 8 -0.000553436 -0.000003680 -0.000043611 16 8 -0.000553391 0.000003591 -0.000043331 17 6 -0.000495369 0.000000035 -0.000105391 18 1 -0.000036514 0.000000007 -0.000019193 19 1 -0.000052106 0.000000007 -0.000007988 20 6 0.000526477 0.000006649 0.000119156 21 1 0.000054093 -0.000001589 0.000022755 22 6 0.000526758 -0.000006549 0.000119317 23 1 0.000054139 0.000001607 0.000022821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553436 RMS 0.000168503 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 = 0.007530864 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.05027 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655931 -1.420455 0.357002 2 6 0 1.655178 1.420539 0.358563 3 6 0 0.924633 -0.772123 1.493834 4 1 0 -0.127264 -1.137074 1.473874 5 1 0 1.354400 -1.139848 2.448629 6 6 0 0.924429 0.770569 1.494814 7 1 0 -0.127569 1.135257 1.475706 8 1 0 1.354454 1.137201 2.449916 9 1 0 1.654087 2.509394 0.379984 10 1 0 1.655484 -2.509333 0.377269 11 6 0 -1.096422 0.672883 -1.236268 12 1 0 -0.593420 1.450350 -1.768949 13 6 0 -1.096065 -0.671559 -1.237099 14 1 0 -0.592642 -1.448100 -1.770732 15 8 0 -1.973834 1.166000 -0.254680 16 8 0 -1.973215 -1.166351 -0.256119 17 6 0 -2.578810 -0.000725 0.374999 18 1 0 -3.652674 -0.000869 0.146503 19 1 0 -2.309629 -0.001309 1.438524 20 6 0 2.260406 0.731619 -0.620556 21 1 0 2.781257 1.224286 -1.438168 22 6 0 2.260841 -0.730139 -0.621329 23 1 0 2.782066 -1.221630 -1.439411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840994 0.000000 3 C 1.499172 2.574938 0.000000 4 H 2.123086 3.310952 1.113587 0.000000 5 H 2.131798 3.318798 1.109754 1.773551 0.000000 6 C 2.574937 1.499173 1.542693 2.178440 2.178148 7 H 3.311198 2.123107 2.178430 2.272332 2.884252 8 H 3.318551 2.131777 2.178155 2.884524 2.277049 9 H 3.929917 1.089067 3.541344 4.203158 4.205480 10 H 1.089067 3.929916 2.190607 2.502764 2.501335 11 C 3.807364 3.267074 3.691363 3.400012 4.782362 12 H 4.221465 3.095704 4.229612 4.174681 5.318936 13 C 3.267336 3.806881 3.398724 2.916274 4.450692 14 H 3.095820 4.220862 3.662848 3.292534 4.657144 15 O 4.498788 3.689252 3.900606 3.420799 4.868464 16 O 3.689335 4.498341 3.408119 2.530073 4.288285 17 C 4.466429 4.466196 3.757786 2.917000 4.589954 18 H 5.499166 5.498969 4.833412 3.934640 5.627419 19 H 4.348487 4.348294 3.325307 2.460473 3.967580 20 C 2.439761 1.341486 2.918249 3.685054 3.707173 21 H 3.388753 2.129510 4.003666 4.745051 4.767833 22 C 1.341486 2.439760 2.502225 3.202892 3.227094 23 H 2.129510 3.388752 3.500863 4.118080 4.142677 6 7 8 9 10 6 C 0.000000 7 H 1.113581 0.000000 8 H 1.109757 1.773551 0.000000 9 H 2.190606 2.502630 2.501462 0.000000 10 H 3.541343 4.203437 4.205199 5.018728 0.000000 11 C 3.398851 2.916722 4.450880 3.681078 4.505883 12 H 3.663074 3.293036 4.657370 3.284931 5.034173 13 C 3.691270 3.400276 4.782336 4.505192 3.681659 14 H 4.229395 4.174851 5.318725 5.033401 3.285451 15 O 3.408375 2.530587 4.288726 3.920371 5.203785 16 O 3.900483 3.420969 4.868507 5.203177 3.920744 17 C 3.757866 2.917291 4.590285 4.921192 4.921622 18 H 4.833522 3.934962 5.627811 5.875172 5.875559 19 H 3.325372 2.460600 3.967950 4.809904 4.810257 20 C 2.502227 3.203071 3.226925 2.128189 3.444613 21 H 3.500865 4.118235 4.142529 2.495535 4.301521 22 C 2.918251 3.685344 3.706892 3.444613 2.128188 23 H 4.003667 4.745398 4.767497 4.301520 2.495534 11 12 13 14 15 11 C 0.000000 12 H 1.068276 0.000000 13 C 1.344443 2.244552 0.000000 14 H 2.244553 2.898450 1.068277 0.000000 15 O 1.405892 2.068673 2.261028 3.322593 0.000000 16 O 2.261027 3.322591 1.405892 2.068675 2.332352 17 C 2.290721 3.262499 2.290722 3.262501 1.457305 18 H 2.983358 3.890248 2.983359 3.890252 2.083515 19 H 3.013457 3.916704 3.013459 3.916704 2.083821 20 C 3.413333 3.159067 3.689842 3.770141 4.272158 21 H 3.921887 3.398377 4.320680 4.316878 4.900503 22 C 3.690235 3.770725 3.413418 3.158949 4.654271 23 H 4.321240 4.317635 3.922168 3.398487 5.451875 16 17 18 19 20 16 O 0.000000 17 C 1.457306 0.000000 18 H 2.083516 1.097905 0.000000 19 H 2.083822 1.097062 1.863623 0.000000 20 C 4.653886 4.994544 6.007449 5.065789 0.000000 21 H 5.451366 5.789520 6.738521 5.974493 1.087426 22 C 4.272106 4.994690 6.007584 5.065905 1.461759 23 H 4.900605 5.789791 6.738788 5.974701 2.181246 21 22 23 21 H 0.000000 22 C 2.181246 0.000000 23 H 2.445916 1.087426 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781629 0.8120922 0.7797031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8027472599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.579113763861E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316775 0.000011509 -0.000014444 2 6 0.000316513 -0.000011385 -0.000014671 3 6 0.000105341 -0.000005054 -0.000151275 4 1 0.000016977 0.000001864 -0.000028161 5 1 -0.000009270 0.000001547 -0.000013637 6 6 0.000105893 0.000005049 -0.000150821 7 1 0.000016916 -0.000001740 -0.000027994 8 1 -0.000009050 -0.000001580 -0.000013513 9 1 0.000026380 -0.000001215 -0.000000471 10 1 0.000026441 0.000001228 -0.000000425 11 6 -0.000215049 0.000000863 0.000141914 12 1 -0.000012896 -0.000001792 0.000020791 13 6 -0.000215037 -0.000001146 0.000141997 14 1 -0.000012898 0.000001757 0.000020810 15 8 -0.000497409 -0.000004594 -0.000026852 16 8 -0.000497359 0.000004531 -0.000026573 17 6 -0.000459551 0.000000041 -0.000099842 18 1 -0.000031937 0.000000008 -0.000019426 19 1 -0.000050409 0.000000008 -0.000008665 20 6 0.000489332 0.000008058 0.000112368 21 1 0.000050289 -0.000001877 0.000023125 22 6 0.000489671 -0.000007978 0.000112559 23 1 0.000050337 0.000001898 0.000023206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497409 RMS 0.000154146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009648626 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.30797 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665365 -1.420459 0.356552 2 6 0 1.664600 1.420545 0.358107 3 6 0 0.927454 -0.772124 1.489093 4 1 0 -0.124428 -1.136841 1.463211 5 1 0 1.351674 -1.139860 2.446370 6 6 0 0.927268 0.770573 1.490087 7 1 0 -0.124710 1.135056 1.465109 8 1 0 1.351796 1.137185 2.447662 9 1 0 1.663559 2.509398 0.379600 10 1 0 1.664984 -2.509334 0.376899 11 6 0 -1.102547 0.672877 -1.231896 12 1 0 -0.596775 1.450323 -1.762028 13 6 0 -1.102189 -0.671561 -1.232724 14 1 0 -0.595996 -1.448085 -1.763805 15 8 0 -1.985179 1.165994 -0.255015 16 8 0 -1.984559 -1.166347 -0.256449 17 6 0 -2.592888 -0.000723 0.372085 18 1 0 -3.665760 -0.000866 0.139000 19 1 0 -2.328130 -0.001307 1.436722 20 6 0 2.275551 0.731622 -0.617441 21 1 0 2.801184 1.224280 -1.432011 22 6 0 2.275997 -0.730138 -0.618207 23 1 0 2.802021 -1.221621 -1.433236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841004 0.000000 3 C 1.499166 2.574939 0.000000 4 H 2.123321 3.310906 1.113618 0.000000 5 H 2.131778 3.318801 1.109761 1.773552 0.000000 6 C 2.574938 1.499167 1.542697 2.178305 2.178153 7 H 3.311181 2.123344 2.178293 2.271897 2.884064 8 H 3.318525 2.131755 2.178160 2.884367 2.277046 9 H 3.929925 1.089065 3.541358 4.203114 4.205460 10 H 1.089065 3.929924 2.190622 2.503159 2.501266 11 C 3.816615 3.277837 3.689541 3.390486 4.779001 12 H 4.224576 3.099947 4.222834 4.161574 5.311884 13 C 3.278109 3.816120 3.396742 2.905266 4.447075 14 H 3.100069 4.223961 3.655020 3.276108 4.649085 15 O 4.515553 3.709662 3.909175 3.423119 4.873297 16 O 3.709755 4.515091 3.417916 2.533414 4.293760 17 C 4.488719 4.488474 3.773006 2.928244 4.599984 18 H 5.521183 5.520973 4.849248 3.947785 5.638785 19 H 4.373643 4.373438 3.346002 2.479202 3.982040 20 C 2.439762 1.341481 2.918236 3.685128 3.707146 21 H 3.388759 2.129523 4.003666 4.745146 4.767817 22 C 1.341481 2.439762 2.502209 3.203085 3.227054 23 H 2.129523 3.388758 3.500865 4.118337 4.142648 6 7 8 9 10 6 C 0.000000 7 H 1.113611 0.000000 8 H 1.109765 1.773552 0.000000 9 H 2.190621 2.503009 2.501408 0.000000 10 H 3.541356 4.203425 4.205145 5.018733 0.000000 11 C 3.396893 2.905789 4.447305 3.690673 4.513747 12 H 3.655272 3.276683 4.649351 3.288969 5.036809 13 C 3.689464 3.390816 4.779000 4.513031 3.691279 14 H 4.222628 4.161804 5.311682 5.036015 3.289512 15 O 3.418199 2.533994 4.294263 3.939639 5.218337 16 O 3.909064 3.423340 4.873370 5.217703 3.940038 17 C 3.773105 2.928583 4.600368 4.941468 4.941925 18 H 4.849377 3.948153 5.639233 5.895842 5.896256 19 H 3.346081 2.479351 3.982464 4.832672 4.833051 20 C 2.502211 3.203284 3.226865 2.128171 3.444604 21 H 3.500867 4.118510 4.142484 2.495527 4.301509 22 C 2.918238 3.685452 3.706831 3.444604 2.128171 23 H 4.003668 4.745534 4.767440 4.301508 2.495526 11 12 13 14 15 11 C 0.000000 12 H 1.068301 0.000000 13 C 1.344438 2.244548 0.000000 14 H 2.244549 2.898409 1.068302 0.000000 15 O 1.405880 2.068718 2.261016 3.322602 0.000000 16 O 2.261015 3.322601 1.405881 2.068720 2.332342 17 C 2.290766 3.262582 2.290767 3.262584 1.457325 18 H 2.983847 3.890826 2.983848 3.890830 2.083546 19 H 3.012988 3.916225 3.012991 3.916226 2.083790 20 C 3.434028 3.174408 3.708992 3.782996 4.298122 21 H 3.947556 3.421422 4.343990 4.335027 4.929298 22 C 3.709397 3.783590 3.434124 3.174301 4.678124 23 H 4.344573 4.335805 3.947864 3.421562 5.477791 16 17 18 19 20 16 O 0.000000 17 C 1.457326 0.000000 18 H 2.083546 1.097899 0.000000 19 H 2.083792 1.097064 1.863689 0.000000 20 C 4.677728 5.021672 6.033897 5.094178 0.000000 21 H 5.477260 5.818196 6.766861 6.003462 1.087441 22 C 4.298079 5.021829 6.034043 5.094303 1.461760 23 H 4.929425 5.818489 6.767153 6.003689 2.181250 21 22 23 21 H 0.000000 22 C 2.181250 0.000000 23 H 2.445902 1.087441 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833919 0.8059725 0.7730761 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4557265141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.580038792680E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285771 0.000013535 -0.000022869 2 6 0.000285444 -0.000013431 -0.000023170 3 6 0.000080007 -0.000005679 -0.000157199 4 1 0.000015960 0.000001925 -0.000028076 5 1 -0.000011368 0.000001768 -0.000015379 6 6 0.000080549 0.000005626 -0.000156735 7 1 0.000015871 -0.000001797 -0.000027903 8 1 -0.000011133 -0.000001796 -0.000015228 9 1 0.000023557 -0.000001406 -0.000001204 10 1 0.000023627 0.000001419 -0.000001146 11 6 -0.000185922 0.000000845 0.000147557 12 1 -0.000010939 -0.000002024 0.000021410 13 6 -0.000185909 -0.000001093 0.000147635 14 1 -0.000010940 0.000001992 0.000021428 15 8 -0.000447846 -0.000005407 -0.000014125 16 8 -0.000447783 0.000005369 -0.000013858 17 6 -0.000424645 0.000000051 -0.000093814 18 1 -0.000027571 0.000000008 -0.000019079 19 1 -0.000048255 0.000000008 -0.000009426 20 6 0.000454050 0.000009434 0.000106948 21 1 0.000046491 -0.000002156 0.000023482 22 6 0.000454443 -0.000009373 0.000107170 23 1 0.000046542 0.000002180 0.000023580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454443 RMS 0.000141422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 63 Maximum DWI gradient std dev = 0.011980423 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.56568 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674574 -1.420462 0.355858 2 6 0 1.673794 1.420550 0.357405 3 6 0 0.929730 -0.772125 1.483842 4 1 0 -0.122088 -1.136632 1.451770 5 1 0 1.348121 -1.139865 2.443689 6 6 0 0.929563 0.770575 1.484851 7 1 0 -0.122347 1.134881 1.453742 8 1 0 1.348320 1.137158 2.444986 9 1 0 1.672744 2.509401 0.378937 10 1 0 1.674204 -2.509335 0.376256 11 6 0 -1.108271 0.672871 -1.227067 12 1 0 -0.599620 1.450295 -1.754522 13 6 0 -1.107913 -0.671562 -1.227893 14 1 0 -0.598841 -1.448069 -1.756293 15 8 0 -1.996287 1.165988 -0.255091 16 8 0 -1.995665 -1.166342 -0.256518 17 6 0 -2.606994 -0.000722 0.369152 18 1 0 -3.678751 -0.000862 0.131015 19 1 0 -2.347124 -0.001304 1.434995 20 6 0 2.290837 0.731624 -0.614294 21 1 0 2.821522 1.224276 -1.425605 22 6 0 2.291297 -0.730138 -0.615052 23 1 0 2.822394 -1.221613 -1.426808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841013 0.000000 3 C 1.499160 2.574940 0.000000 4 H 2.123577 3.310893 1.113650 0.000000 5 H 2.131747 3.318791 1.109770 1.773536 0.000000 6 C 2.574939 1.499161 1.542701 2.178188 2.178151 7 H 3.311201 2.123602 2.178175 2.271513 2.883876 8 H 3.318481 2.131722 2.178159 2.884216 2.277024 9 H 3.929931 1.089064 3.541370 4.203088 4.205440 10 H 1.089064 3.929931 2.190636 2.503540 2.501212 11 C 3.825170 3.287775 3.686529 3.379797 4.774341 12 H 4.226927 3.103149 4.214863 4.147353 5.303546 13 C 3.288062 3.824657 3.393466 2.892877 4.442063 14 H 3.103283 4.226295 3.645807 3.258214 4.639559 15 O 4.531910 3.729538 3.916855 3.424625 4.877032 16 O 3.729643 4.531429 3.426689 2.535631 4.297991 17 C 4.510839 4.510577 3.787614 2.938896 4.609153 18 H 5.542915 5.542690 4.864472 3.960330 5.649357 19 H 4.399159 4.398938 3.366649 2.498006 3.996076 20 C 2.439764 1.341477 2.918227 3.685269 3.707080 21 H 3.388766 2.129537 4.003670 4.745315 4.767758 22 C 1.341477 2.439763 2.502196 3.203346 3.226973 23 H 2.129537 3.388765 3.500871 4.118666 4.142573 6 7 8 9 10 6 C 0.000000 7 H 1.113643 0.000000 8 H 1.109774 1.773536 0.000000 9 H 2.190635 2.503370 2.501372 0.000000 10 H 3.541368 4.203436 4.205087 5.018737 0.000000 11 C 3.393644 2.893482 4.442339 3.699478 4.520978 12 H 3.646088 3.258870 4.639870 3.291958 5.038766 13 C 3.686468 3.380198 4.774368 4.520230 3.700118 14 H 4.214667 4.147650 5.303355 5.037944 3.292535 15 O 3.427003 2.536282 4.298563 3.958350 5.232504 16 O 3.916756 3.424900 4.877138 5.231837 3.958784 17 C 3.787733 2.939286 4.609595 4.961549 4.962041 18 H 4.864622 3.960748 5.649867 5.916196 5.916646 19 H 3.366743 2.498179 3.996559 4.855743 4.856153 20 C 2.502198 3.203567 3.226761 2.128154 3.444596 21 H 3.500873 4.118858 4.142389 2.495518 4.301499 22 C 2.918228 3.685632 3.706728 3.444596 2.128154 23 H 4.003672 4.745749 4.767335 4.301498 2.495517 11 12 13 14 15 11 C 0.000000 12 H 1.068327 0.000000 13 C 1.344433 2.244544 0.000000 14 H 2.244545 2.898365 1.068328 0.000000 15 O 1.405872 2.068768 2.261005 3.322613 0.000000 16 O 2.261004 3.322612 1.405873 2.068770 2.332331 17 C 2.290811 3.262666 2.290813 3.262669 1.457345 18 H 2.984237 3.891292 2.984237 3.891295 2.083579 19 H 3.012614 3.915856 3.012617 3.915858 2.083758 20 C 3.454400 3.189256 3.727860 3.795453 4.324018 21 H 3.973253 3.444341 4.367351 4.353121 4.958305 22 C 3.728279 3.796062 3.454510 3.189163 4.701941 23 H 4.367963 4.353926 3.973593 3.444516 5.503930 16 17 18 19 20 16 O 0.000000 17 C 1.457346 0.000000 18 H 2.083579 1.097894 0.000000 19 H 2.083760 1.097067 1.863758 0.000000 20 C 4.701529 5.048985 6.060363 5.123227 0.000000 21 H 5.503373 5.847269 6.795408 6.033240 1.087455 22 C 4.323988 5.049155 6.060523 5.123363 1.461762 23 H 4.958460 5.847590 6.795729 6.033489 2.181254 21 22 23 21 H 0.000000 22 C 2.181254 0.000000 23 H 2.445890 1.087455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890427 0.8001061 0.7666375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1286258948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.chk" B after Tr= 0.000225 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580891595463E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.10D-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 0.000258516 0.000015411 -0.000028787 2 6 0.000258126 -0.000015327 -0.000029172 3 6 0.000060558 -0.000006228 -0.000159198 4 1 0.000015326 0.000001960 -0.000027471 5 1 -0.000012769 0.000001963 -0.000016747 6 6 0.000061086 0.000006124 -0.000158721 7 1 0.000015205 -0.000001830 -0.000027296 8 1 -0.000012523 -0.000001984 -0.000016571 9 1 0.000021079 -0.000001584 -0.000001725 10 1 0.000021161 0.000001597 -0.000001654 11 6 -0.000162797 0.000000835 0.000148359 12 1 -0.000009552 -0.000002198 0.000021431 13 6 -0.000162776 -0.000001035 0.000148428 14 1 -0.000009554 0.000002170 0.000021448 15 8 -0.000403792 -0.000006059 -0.000004855 16 8 -0.000403730 0.000006050 -0.000004607 17 6 -0.000390662 0.000000053 -0.000087397 18 1 -0.000023531 0.000000009 -0.000018271 19 1 -0.000045704 0.000000009 -0.000010120 20 6 0.000420222 0.000010718 0.000102523 21 1 0.000042695 -0.000002412 0.000023756 22 6 0.000420668 -0.000010681 0.000102775 23 1 0.000042745 0.000002442 0.000023872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420668 RMS 0.000129921 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 = 0.014436558 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 10.82341 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683587 -1.420464 0.354968 2 6 0 1.682788 1.420555 0.356505 3 6 0 0.931557 -0.772127 1.478165 4 1 0 -0.120146 -1.136448 1.439699 5 1 0 1.343893 -1.139861 2.440643 6 6 0 0.931409 0.770577 1.479192 7 1 0 -0.120380 1.134731 1.441752 8 1 0 1.344175 1.137120 2.441944 9 1 0 1.681667 2.509405 0.378041 10 1 0 1.683171 -2.509336 0.375385 11 6 0 -1.113698 0.672866 -1.221899 12 1 0 -0.602109 1.450267 -1.746591 13 6 0 -1.113340 -0.671563 -1.222722 14 1 0 -0.601329 -1.448050 -1.748357 15 8 0 -2.007180 1.165982 -0.254954 16 8 0 -2.006556 -1.166336 -0.256375 17 6 0 -2.621068 -0.000720 0.366225 18 1 0 -3.691610 -0.000858 0.122706 19 1 0 -2.366421 -0.001301 1.433331 20 6 0 2.306229 0.731626 -0.611096 21 1 0 2.842186 1.224272 -1.418956 22 6 0 2.306707 -0.730138 -0.611843 23 1 0 2.843099 -1.221607 -1.420132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841020 0.000000 3 C 1.499154 2.574941 0.000000 4 H 2.123854 3.310912 1.113682 0.000000 5 H 2.131706 3.318767 1.109781 1.773502 0.000000 6 C 2.574940 1.499156 1.542704 2.178089 2.178143 7 H 3.311257 2.123881 2.178074 2.271180 2.883687 8 H 3.318420 2.131678 2.178152 2.884067 2.276982 9 H 3.929937 1.089063 3.541382 4.203081 4.205420 10 H 1.089063 3.929936 2.190649 2.503904 2.501172 11 C 3.833190 3.297079 3.682583 3.368214 4.768642 12 H 4.228718 3.105583 4.205974 4.132290 5.294206 13 C 3.297387 3.832655 3.389175 2.879416 4.435937 14 H 3.105733 4.228064 3.635527 3.239187 4.628886 15 O 4.547909 3.748940 3.923792 3.425483 4.879841 16 O 3.749064 4.547404 3.434609 2.536948 4.301176 17 C 4.532754 4.532471 3.801661 2.949040 4.617550 18 H 5.564348 5.564102 4.879118 3.972328 5.659191 19 H 4.424868 4.424626 3.387158 2.516814 4.009666 20 C 2.439766 1.341474 2.918220 3.685479 3.706975 21 H 3.388774 2.129552 4.003677 4.745557 4.767653 22 C 1.341474 2.439765 2.502186 3.203673 3.226849 23 H 2.129552 3.388773 3.500879 4.119066 4.142449 6 7 8 9 10 6 C 0.000000 7 H 1.113674 0.000000 8 H 1.109785 1.773503 0.000000 9 H 2.190648 2.503714 2.501352 0.000000 10 H 3.541379 4.203470 4.205024 5.018742 0.000000 11 C 3.389380 2.880110 4.436262 3.707661 4.527715 12 H 3.635839 3.239931 4.629244 3.294156 5.040213 13 C 3.682540 3.368692 4.768699 4.526926 3.708346 14 H 4.205789 4.132658 5.294026 5.039354 3.294776 15 O 3.434954 2.537676 4.301822 3.976564 5.246331 16 O 3.923705 3.425815 4.879984 5.245621 3.977041 17 C 3.801800 2.949482 4.618057 4.981405 4.981939 18 H 4.879289 3.972798 5.659770 5.936221 5.936715 19 H 3.387267 2.517010 4.010215 4.878964 4.879414 20 C 2.502189 3.203921 3.226612 2.128136 3.444588 21 H 3.500881 4.119280 4.142243 2.495510 4.301489 22 C 2.918222 3.685884 3.706580 3.444588 2.128136 23 H 4.003678 4.746042 4.767179 4.301488 2.495508 11 12 13 14 15 11 C 0.000000 12 H 1.068353 0.000000 13 C 1.344429 2.244540 0.000000 14 H 2.244541 2.898318 1.068354 0.000000 15 O 1.405865 2.068822 2.260995 3.322625 0.000000 16 O 2.260994 3.322623 1.405867 2.068825 2.332318 17 C 2.290855 3.262752 2.290857 3.262755 1.457365 18 H 2.984543 3.891665 2.984543 3.891668 2.083614 19 H 3.012318 3.915577 3.012321 3.915580 2.083724 20 C 3.474541 3.203782 3.746529 3.807656 4.349828 21 H 3.998987 3.467215 4.390772 4.371225 4.987449 22 C 3.746967 3.808284 3.474669 3.203706 4.725703 23 H 4.391420 4.372064 3.999366 3.467433 5.530229 16 17 18 19 20 16 O 0.000000 17 C 1.457367 0.000000 18 H 2.083614 1.097889 0.000000 19 H 2.083726 1.097069 1.863830 0.000000 20 C 4.725273 5.076391 6.086795 5.152719 0.000000 21 H 5.529638 5.876616 6.824086 6.063592 1.087469 22 C 4.349812 5.076577 6.086971 5.152869 1.461765 23 H 4.987639 5.876969 6.824441 6.063868 2.181259 21 22 23 21 H 0.000000 22 C 2.181259 0.000000 23 H 2.445880 1.087469 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950499 0.7944554 0.7603678 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8182987009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.581677553282E-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=3.88D-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 0.000234435 0.000017077 -0.000032475 2 6 0.000233984 -0.000017016 -0.000032949 3 6 0.000046320 -0.000006680 -0.000157527 4 1 0.000014970 0.000001967 -0.000026390 5 1 -0.000013520 0.000002124 -0.000017718 6 6 0.000046818 0.000006520 -0.000157054 7 1 0.000014817 -0.000001835 -0.000026216 8 1 -0.000013265 -0.000002137 -0.000017516 9 1 0.000018898 -0.000001743 -0.000002063 10 1 0.000018987 0.000001753 -0.000001979 11 6 -0.000144729 0.000000825 0.000144809 12 1 -0.000008624 -0.000002304 0.000020892 13 6 -0.000144707 -0.000000975 0.000144858 14 1 -0.000008625 0.000002282 0.000020906 15 8 -0.000364419 -0.000006505 0.000001469 16 8 -0.000364354 0.000006526 0.000001685 17 6 -0.000357579 0.000000056 -0.000080658 18 1 -0.000019902 0.000000009 -0.000017102 19 1 -0.000042801 0.000000008 -0.000010629 20 6 0.000387478 0.000011881 0.000098735 21 1 0.000038898 -0.000002637 0.000023887 22 6 0.000387975 -0.000011868 0.000099015 23 1 0.000038946 0.000002672 0.000024022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387975 RMS 0.000119304 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 = 0.017015770 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.08115 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692441 -1.420467 0.353934 2 6 0 1.691618 1.420558 0.355457 3 6 0 0.933042 -0.772129 1.472154 4 1 0 -0.118489 -1.136290 1.427150 5 1 0 1.339153 -1.139848 2.437294 6 6 0 0.932913 0.770579 1.473197 7 1 0 -0.118700 1.134607 1.429292 8 1 0 1.339527 1.137070 2.438599 9 1 0 1.690368 2.509407 0.376961 10 1 0 1.691925 -2.509338 0.374338 11 6 0 -1.118943 0.672861 -1.216510 12 1 0 -0.604404 1.450239 -1.738399 13 6 0 -1.118584 -0.671563 -1.217331 14 1 0 -0.603623 -1.448030 -1.740161 15 8 0 -2.017892 1.165976 -0.254653 16 8 0 -2.017265 -1.166329 -0.256070 17 6 0 -2.635065 -0.000717 0.363326 18 1 0 -3.704317 -0.000854 0.114228 19 1 0 -2.385848 -0.001299 1.431715 20 6 0 2.321704 0.731628 -0.607825 21 1 0 2.863101 1.224270 -1.412071 22 6 0 2.322203 -0.730139 -0.608560 23 1 0 2.864063 -1.221603 -1.413215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841025 0.000000 3 C 1.499149 2.574942 0.000000 4 H 2.124151 3.310964 1.113712 0.000000 5 H 2.131654 3.318728 1.109793 1.773450 0.000000 6 C 2.574940 1.499150 1.542708 2.178007 2.178128 7 H 3.311349 2.124180 2.177989 2.270897 2.883496 8 H 3.318339 2.131622 2.178138 2.883922 2.276919 9 H 3.929942 1.089062 3.541393 4.203090 4.205400 10 H 1.089062 3.929941 2.190662 2.504251 2.501148 11 C 3.840859 3.305962 3.677982 3.356021 4.762188 12 H 4.230166 3.107544 4.196463 4.116667 5.284163 13 C 3.306296 3.840295 3.384170 2.865212 4.429001 14 H 3.107716 4.229484 3.624520 3.219378 4.617411 15 O 4.563621 3.767958 3.930155 3.425875 4.881921 16 O 3.768105 4.563087 3.441869 2.537614 4.303540 17 C 4.554458 4.554149 3.815227 2.958784 4.625297 18 H 5.585496 5.585223 4.893253 3.983861 5.668381 19 H 4.450629 4.450364 3.407469 2.535576 4.022825 20 C 2.439768 1.341471 2.918216 3.685754 3.706829 21 H 3.388783 2.129567 4.003684 4.745872 4.767503 22 C 1.341471 2.439767 2.502179 3.204067 3.226681 23 H 2.129567 3.388781 3.500888 4.119534 4.142276 6 7 8 9 10 6 C 0.000000 7 H 1.113703 0.000000 8 H 1.109797 1.773452 0.000000 9 H 2.190661 2.504037 2.501349 0.000000 10 H 3.541390 4.203525 4.204956 5.018746 0.000000 11 C 3.384404 2.866002 4.429377 3.715411 4.534112 12 H 3.624863 3.220217 4.617819 3.295840 5.041333 13 C 3.677956 3.356580 4.762277 4.533272 3.716152 14 H 4.196289 4.117110 5.283995 5.040427 3.296517 15 O 3.442246 2.538422 4.304266 3.994363 5.259877 16 O 3.930080 3.426266 4.882104 5.259117 3.994895 17 C 3.815387 2.959280 4.625873 5.001028 5.001614 18 H 4.893446 3.984384 5.669033 5.955927 5.956474 19 H 3.407594 2.535794 4.023446 4.902213 4.902708 20 C 2.502182 3.204343 3.226415 2.128118 3.444580 21 H 3.500891 4.119772 4.142046 2.495500 4.301481 22 C 2.918217 3.686207 3.706386 3.444580 2.128118 23 H 4.003686 4.746414 4.766971 4.301479 2.495499 11 12 13 14 15 11 C 0.000000 12 H 1.068380 0.000000 13 C 1.344425 2.244535 0.000000 14 H 2.244536 2.898269 1.068380 0.000000 15 O 1.405859 2.068878 2.260985 3.322637 0.000000 16 O 2.260984 3.322636 1.405861 2.068881 2.332306 17 C 2.290898 3.262837 2.290900 3.262840 1.457386 18 H 2.984781 3.891961 2.984781 3.891964 2.083649 19 H 3.012082 3.915371 3.012086 3.915375 2.083689 20 C 3.494568 3.218184 3.765106 3.819768 4.375555 21 H 4.024795 3.490149 4.414286 4.389419 5.016683 22 C 3.765567 3.820420 3.494717 3.218127 4.749413 23 H 4.414977 4.390301 4.025219 3.490416 5.556643 16 17 18 19 20 16 O 0.000000 17 C 1.457387 0.000000 18 H 2.083650 1.097885 0.000000 19 H 2.083691 1.097071 1.863903 0.000000 20 C 4.748961 5.103825 6.113168 5.182467 0.000000 21 H 5.556013 5.906137 6.852846 6.094310 1.087482 22 C 4.375556 5.104030 6.113364 5.182632 1.461768 23 H 5.016912 5.906527 6.853242 6.094615 2.181265 21 22 23 21 H 0.000000 22 C 2.181265 0.000000 23 H 2.445873 1.087483 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8013425 0.7889758 0.7542408 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5209918750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.582400231376E-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=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213006 0.000018480 -0.000034197 2 6 0.000212503 -0.000018447 -0.000034764 3 6 0.000036581 -0.000007012 -0.000152517 4 1 0.000014800 0.000001942 -0.000024891 5 1 -0.000013683 0.000002246 -0.000018288 6 6 0.000037036 0.000006804 -0.000152059 7 1 0.000014614 -0.000001816 -0.000024721 8 1 -0.000013423 -0.000002250 -0.000018061 9 1 0.000016967 -0.000001878 -0.000002242 10 1 0.000017064 0.000001885 -0.000002142 11 6 -0.000130820 0.000000823 0.000137447 12 1 -0.000008053 -0.000002336 0.000019848 13 6 -0.000130796 -0.000000912 0.000137477 14 1 -0.000008054 0.000002321 0.000019856 15 8 -0.000328968 -0.000006721 0.000005306 16 8 -0.000328905 0.000006772 0.000005476 17 6 -0.000325368 0.000000055 -0.000073630 18 1 -0.000016731 0.000000009 -0.000015657 19 1 -0.000039596 0.000000007 -0.000010876 20 6 0.000355513 0.000012878 0.000095259 21 1 0.000035102 -0.000002823 0.000023829 22 6 0.000356060 -0.000012891 0.000095565 23 1 0.000035149 0.000002864 0.000023982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356060 RMS 0.000109306 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 = 0.019759968 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.33890 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701185 -1.420470 0.352808 2 6 0 1.700332 1.420560 0.354313 3 6 0 0.934301 -0.772131 1.465900 4 1 0 -0.117001 -1.136156 1.414278 5 1 0 1.334074 -1.139824 2.433709 6 6 0 0.934192 0.770579 1.466961 7 1 0 -0.117190 1.134506 1.416515 8 1 0 1.334544 1.137009 2.435017 9 1 0 1.698896 2.509410 0.375748 10 1 0 1.700518 -2.509341 0.373166 11 6 0 -1.124127 0.672859 -1.211023 12 1 0 -0.606675 1.450212 -1.730115 13 6 0 -1.123767 -0.671562 -1.211843 14 1 0 -0.605893 -1.448007 -1.731874 15 8 0 -2.028465 1.165971 -0.254239 16 8 0 -2.027836 -1.166322 -0.255652 17 6 0 -2.648953 -0.000715 0.360475 18 1 0 -3.716868 -0.000849 0.105725 19 1 0 -2.405251 -0.001296 1.430139 20 6 0 2.337249 0.731630 -0.604463 21 1 0 2.884204 1.224267 -1.404959 22 6 0 2.337772 -0.730141 -0.605182 23 1 0 2.885221 -1.221600 -1.406065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841030 0.000000 3 C 1.499143 2.574942 0.000000 4 H 2.124466 3.311046 1.113739 0.000000 5 H 2.131591 3.318675 1.109807 1.773379 0.000000 6 C 2.574939 1.499144 1.542710 2.177940 2.178107 7 H 3.311475 2.124498 2.177920 2.270664 2.883302 8 H 3.318240 2.131556 2.178118 2.883777 2.276834 9 H 3.929947 1.089061 3.541404 4.203115 4.205378 10 H 1.089061 3.929946 2.190674 2.504581 2.501138 11 C 3.848374 3.314650 3.673014 3.343507 4.755275 12 H 4.231500 3.109340 4.186636 4.100766 5.273729 13 C 3.315019 3.847773 3.378766 2.850603 4.421572 14 H 3.109544 4.230783 3.613137 3.199146 4.605489 15 O 4.579135 3.786698 3.936127 3.425993 4.883485 16 O 3.786874 4.578565 3.448678 2.537886 4.305323 17 C 4.575966 4.575625 3.828413 2.968249 4.632534 18 H 5.606396 5.606091 4.906967 3.995031 5.677041 19 H 4.476329 4.476036 3.427546 2.554261 4.035586 20 C 2.439770 1.341469 2.918213 3.686094 3.706642 21 H 3.388792 2.129582 4.003693 4.746254 4.767306 22 C 1.341469 2.439769 2.502173 3.204524 3.226469 23 H 2.129582 3.388790 3.500899 4.120069 4.142053 6 7 8 9 10 6 C 0.000000 7 H 1.113729 0.000000 8 H 1.109812 1.773382 0.000000 9 H 2.190673 2.504341 2.501364 0.000000 10 H 3.541401 4.203601 4.204882 5.018751 0.000000 11 C 3.379028 2.851490 4.422002 3.722932 4.540337 12 H 3.613512 3.200085 4.605947 3.297304 5.042319 13 C 3.673005 3.344151 4.755398 4.539433 3.723743 14 H 4.186471 4.101288 5.273574 5.041356 3.298053 15 O 3.449088 2.538775 4.306131 4.011849 5.273221 16 O 3.936063 3.426444 4.883711 5.272400 4.012447 17 C 3.828594 2.968799 4.633183 5.020433 5.021081 18 H 4.907181 3.995608 5.677771 5.975350 5.975962 19 H 3.427686 2.554497 4.036284 4.925384 4.925933 20 C 2.502176 3.204830 3.226172 2.128100 3.444572 21 H 3.500901 4.120333 4.141796 2.495489 4.301473 22 C 2.918214 3.686598 3.706146 3.444572 2.128099 23 H 4.003695 4.746859 4.766712 4.301471 2.495487 11 12 13 14 15 11 C 0.000000 12 H 1.068406 0.000000 13 C 1.344421 2.244530 0.000000 14 H 2.244532 2.898220 1.068406 0.000000 15 O 1.405853 2.068935 2.260976 3.322649 0.000000 16 O 2.260975 3.322648 1.405856 2.068938 2.332293 17 C 2.290939 3.262921 2.290942 3.262925 1.457407 18 H 2.984965 3.892196 2.984965 3.892198 2.083686 19 H 3.011893 3.915221 3.011898 3.915225 2.083653 20 C 3.514612 3.232667 3.783714 3.831965 4.401224 21 H 4.050726 3.513263 4.437938 4.407800 5.045977 22 C 3.784203 3.832647 3.514786 3.232635 4.773094 23 H 4.438681 4.408733 4.051203 3.513586 5.583145 16 17 18 19 20 16 O 0.000000 17 C 1.457408 0.000000 18 H 2.083687 1.097880 0.000000 19 H 2.083655 1.097073 1.863977 0.000000 20 C 4.772616 5.131242 6.139481 5.212303 0.000000 21 H 5.582470 5.935754 6.881659 6.125205 1.087495 22 C 4.401245 5.131469 6.139700 5.212486 1.461772 23 H 5.046250 5.936186 6.882102 6.125544 2.181272 21 22 23 21 H 0.000000 22 C 2.181272 0.000000 23 H 2.445868 1.087495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078455 0.7836185 0.7482263 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2325697875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.583061922747E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193752 0.000019589 -0.000034224 2 6 0.000193204 -0.000019584 -0.000034886 3 6 0.000030582 -0.000007230 -0.000144570 4 1 0.000014738 0.000001894 -0.000023049 5 1 -0.000013337 0.000002327 -0.000018469 6 6 0.000030983 0.000006967 -0.000144135 7 1 0.000014521 -0.000001770 -0.000022888 8 1 -0.000013079 -0.000002320 -0.000018220 9 1 0.000015248 -0.000001985 -0.000002282 10 1 0.000015352 0.000001989 -0.000002165 11 6 -0.000120187 0.000000821 0.000126897 12 1 -0.000007739 -0.000002293 0.000018365 13 6 -0.000120167 -0.000000844 0.000126897 14 1 -0.000007741 0.000002282 0.000018366 15 8 -0.000296773 -0.000006702 0.000007108 16 8 -0.000296710 0.000006785 0.000007213 17 6 -0.000294005 0.000000052 -0.000066350 18 1 -0.000014042 0.000000009 -0.000014015 19 1 -0.000036142 0.000000006 -0.000010808 20 6 0.000324131 0.000013687 0.000091807 21 1 0.000031325 -0.000002965 0.000023549 22 6 0.000324723 -0.000013727 0.000092141 23 1 0.000031365 0.000003011 0.000023720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324723 RMS 0.000099743 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 = 0.022537473 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.59666 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709873 -1.420473 0.351643 2 6 0 1.708984 1.420561 0.353125 3 6 0 0.935450 -0.772134 1.459496 4 1 0 -0.115567 -1.136047 1.401228 5 1 0 1.328823 -1.139791 2.429957 6 6 0 0.935361 0.770579 1.460576 7 1 0 -0.115736 1.134428 1.403566 8 1 0 1.329394 1.136937 2.431266 9 1 0 1.707307 2.509411 0.374454 10 1 0 1.709005 -2.509344 0.371922 11 6 0 -1.129375 0.672858 -1.205560 12 1 0 -0.609093 1.450187 -1.721906 13 6 0 -1.129014 -0.671561 -1.206380 14 1 0 -0.608310 -1.447982 -1.723666 15 8 0 -2.038949 1.165966 -0.253760 16 8 0 -2.038317 -1.166314 -0.255172 17 6 0 -2.662710 -0.000713 0.357695 18 1 0 -3.729268 -0.000844 0.097342 19 1 0 -2.424486 -0.001295 1.428594 20 6 0 2.352856 0.731631 -0.600991 21 1 0 2.905437 1.224265 -1.397632 22 6 0 2.353407 -0.730144 -0.601690 23 1 0 2.906517 -1.221599 -1.398692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841035 0.000000 3 C 1.499137 2.574941 0.000000 4 H 2.124796 3.311156 1.113762 0.000000 5 H 2.131518 3.318607 1.109824 1.773291 0.000000 6 C 2.574938 1.499138 1.542713 2.177887 2.178078 7 H 3.311632 2.124830 2.177865 2.270476 2.883106 8 H 3.318123 2.131479 2.178091 2.883634 2.276728 9 H 3.929951 1.089060 3.541414 4.203154 4.205356 10 H 1.089060 3.929950 2.190686 2.504892 2.501144 11 C 3.855936 3.323378 3.667973 3.330958 4.748201 12 H 4.232953 3.111288 4.176798 4.084867 5.263218 13 C 3.323791 3.855290 3.373281 2.835920 4.413972 14 H 3.111533 4.232193 3.601734 3.178847 4.593479 15 O 4.594545 3.805277 3.941894 3.426025 4.884746 16 O 3.805490 4.593933 3.455251 2.538020 4.306768 17 C 4.597307 4.596928 3.841329 2.977562 4.639407 18 H 5.627101 5.626758 4.920360 4.005950 5.685295 19 H 4.501867 4.501542 3.447364 2.572842 4.047991 20 C 2.439773 1.341467 2.918210 3.686491 3.706414 21 H 3.388802 2.129597 4.003703 4.746700 4.767065 22 C 1.341467 2.439772 2.502169 3.205038 3.226215 23 H 2.129597 3.388799 3.500909 4.120663 4.141783 6 7 8 9 10 6 C 0.000000 7 H 1.113751 0.000000 8 H 1.109829 1.773295 0.000000 9 H 2.190685 2.504624 2.501396 0.000000 10 H 3.541410 4.203694 4.204803 5.018756 0.000000 11 C 3.373568 2.836908 4.414456 3.730434 4.546565 12 H 3.602137 3.179887 4.593985 3.298847 5.043370 13 C 3.667978 3.331688 4.748358 4.545584 3.731332 14 H 4.176641 4.085469 5.263076 5.042336 3.299686 15 O 3.455691 2.538991 4.307662 4.029136 5.286450 16 O 3.941841 3.426535 4.885018 5.285555 4.029814 17 C 3.841529 2.978164 4.640133 5.039648 5.040370 18 H 4.920596 4.006579 5.686107 5.994541 5.995230 19 H 3.447518 2.573095 4.048770 4.948391 4.949001 20 C 2.502172 3.205377 3.225884 2.128081 3.444564 21 H 3.500911 4.120955 4.141497 2.495477 4.301466 22 C 2.918212 3.687051 3.705862 3.444564 2.128080 23 H 4.003704 4.747371 4.766402 4.301464 2.495475 11 12 13 14 15 11 C 0.000000 12 H 1.068432 0.000000 13 C 1.344419 2.244526 0.000000 14 H 2.244528 2.898169 1.068432 0.000000 15 O 1.405846 2.068990 2.260967 3.322661 0.000000 16 O 2.260966 3.322660 1.405849 2.068994 2.332281 17 C 2.290978 3.263003 2.290981 3.263007 1.457427 18 H 2.985108 3.892382 2.985109 3.892384 2.083722 19 H 3.011737 3.915111 3.011742 3.915117 2.083616 20 C 3.534811 3.247448 3.802481 3.844427 4.426869 21 H 4.076843 3.536682 4.461785 4.426469 5.075313 22 C 3.803004 3.845144 3.535015 3.247444 4.796778 23 H 4.462588 4.427463 4.077381 3.537071 5.609722 16 17 18 19 20 16 O 0.000000 17 C 1.457429 0.000000 18 H 2.083723 1.097875 0.000000 19 H 2.083617 1.097075 1.864052 0.000000 20 C 4.796269 5.158615 6.165746 5.242079 0.000000 21 H 5.608993 5.965401 6.910510 6.156105 1.087507 22 C 4.426913 5.158867 6.165992 5.242283 1.461776 23 H 5.075636 5.965882 6.911006 6.156483 2.181279 21 22 23 21 H 0.000000 22 C 2.181279 0.000000 23 H 2.445865 1.087507 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144806 0.7783341 0.7422930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9487528721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.583664177246E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176243 0.000020374 -0.000032834 2 6 0.000175651 -0.000020404 -0.000033605 3 6 0.000027515 -0.000007330 -0.000134199 4 1 0.000014716 0.000001828 -0.000020956 5 1 -0.000012586 0.000002369 -0.000018292 6 6 0.000027849 0.000007020 -0.000133799 7 1 0.000014469 -0.000001710 -0.000020807 8 1 -0.000012333 -0.000002350 -0.000018025 9 1 0.000013707 -0.000002060 -0.000002206 10 1 0.000013815 0.000002060 -0.000002074 11 6 -0.000111968 0.000000813 0.000113845 12 1 -0.000007589 -0.000002173 0.000016530 13 6 -0.000111955 -0.000000763 0.000113813 14 1 -0.000007590 0.000002171 0.000016523 15 8 -0.000267241 -0.000006453 0.000007341 16 8 -0.000267183 0.000006563 0.000007361 17 6 -0.000263518 0.000000045 -0.000058876 18 1 -0.000011824 0.000000009 -0.000012240 19 1 -0.000032508 0.000000004 -0.000010404 20 6 0.000293249 0.000014268 0.000088154 21 1 0.000027586 -0.000003059 0.000023029 22 6 0.000293875 -0.000014336 0.000088503 23 1 0.000027620 0.000003114 0.000023217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293875 RMS 0.000090504 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 = 0.025347636 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 11.85442 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718559 -1.420477 0.350493 2 6 0 1.717627 1.420561 0.351945 3 6 0 0.936602 -0.772137 1.453032 4 1 0 -0.114077 -1.135960 1.388138 5 1 0 1.323558 -1.139747 2.426108 6 6 0 0.936531 0.770578 1.454129 7 1 0 -0.114229 1.134369 1.390581 8 1 0 1.324234 1.136855 2.427417 9 1 0 1.715662 2.509412 0.373131 10 1 0 1.717450 -2.509349 0.370661 11 6 0 -1.134807 0.672860 -1.200239 12 1 0 -0.611826 1.450165 -1.713939 13 6 0 -1.134446 -0.671557 -1.201062 14 1 0 -0.611042 -1.447954 -1.715705 15 8 0 -2.049392 1.165963 -0.253263 16 8 0 -2.048758 -1.166307 -0.254676 17 6 0 -2.676315 -0.000711 0.355010 18 1 0 -3.741527 -0.000839 0.089220 19 1 0 -2.443413 -0.001296 1.427079 20 6 0 2.368519 0.731631 -0.597392 21 1 0 2.926748 1.224263 -1.390103 22 6 0 2.369102 -0.730149 -0.598068 23 1 0 2.927899 -1.221601 -1.391110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841039 0.000000 3 C 1.499131 2.574940 0.000000 4 H 2.125138 3.311289 1.113780 0.000000 5 H 2.131435 3.318527 1.109842 1.773187 0.000000 6 C 2.574937 1.499133 1.542715 2.177847 2.178044 7 H 3.311817 2.125175 2.177823 2.270330 2.882907 8 H 3.317990 2.131392 2.178058 2.883492 2.276603 9 H 3.929956 1.089059 3.541424 4.203204 4.205333 10 H 1.089059 3.929954 2.190697 2.505184 2.501165 11 C 3.863745 3.332374 3.663141 3.318647 4.741255 12 H 4.234755 3.113696 4.167248 4.069235 5.252936 13 C 3.332842 3.863044 3.368022 2.821485 4.406512 14 H 3.113995 4.233941 3.590658 3.158822 4.581734 15 O 4.609951 3.823811 3.947637 3.426148 4.885911 16 O 3.824069 4.609287 3.461793 2.538257 4.308111 17 C 4.618514 4.618090 3.854079 2.986840 4.646056 18 H 5.647669 5.647279 4.933536 4.016725 5.693263 19 H 4.527154 4.526792 3.466897 2.591290 4.060074 20 C 2.439775 1.341464 2.918209 3.686938 3.706151 21 H 3.388812 2.129610 4.003712 4.747198 4.766784 22 C 1.341464 2.439774 2.502164 3.205600 3.225922 23 H 2.129610 3.388809 3.500918 4.121308 4.141470 6 7 8 9 10 6 C 0.000000 7 H 1.113768 0.000000 8 H 1.109848 1.773192 0.000000 9 H 2.190696 2.504885 2.501444 0.000000 10 H 3.541420 4.203803 4.204720 5.018762 0.000000 11 C 3.368332 2.822573 4.407047 3.738127 4.552971 12 H 3.591086 3.159963 4.582283 3.300767 5.044683 13 C 3.663159 3.319461 4.741447 4.551897 3.739131 14 H 4.167098 4.069917 5.252808 5.043564 3.301719 15 O 3.462261 2.539306 4.309089 4.046338 5.299650 16 O 3.947592 3.426715 4.886231 5.298670 4.047113 17 C 3.854297 2.987490 4.646861 5.058706 5.059514 18 H 4.933790 4.017402 5.694158 6.013557 6.014337 19 H 3.467065 2.591556 4.060939 4.971153 4.971833 20 C 2.502168 3.205974 3.225556 2.128061 3.444556 21 H 3.500921 4.121629 4.141153 2.495462 4.301459 22 C 2.918210 3.687558 3.705538 3.444556 2.128060 23 H 4.003712 4.747941 4.766048 4.301457 2.495460 11 12 13 14 15 11 C 0.000000 12 H 1.068457 0.000000 13 C 1.344417 2.244522 0.000000 14 H 2.244524 2.898120 1.068457 0.000000 15 O 1.405838 2.069043 2.260958 3.322672 0.000000 16 O 2.260957 3.322671 1.405841 2.069047 2.332270 17 C 2.291013 3.263082 2.291016 3.263085 1.457448 18 H 2.985224 3.892534 2.985224 3.892536 2.083757 19 H 3.011601 3.915028 3.011606 3.915034 2.083578 20 C 3.555302 3.262732 3.821534 3.857331 4.452528 21 H 4.103209 3.560534 4.485885 4.445528 5.104681 22 C 3.822097 3.858091 3.555543 3.262762 4.820500 23 H 4.486758 4.446595 4.103817 3.560997 5.636363 16 17 18 19 20 16 O 0.000000 17 C 1.457450 0.000000 18 H 2.083758 1.097870 0.000000 19 H 2.083580 1.097077 1.864126 0.000000 20 C 4.819954 5.185918 6.191980 5.271656 0.000000 21 H 5.635572 5.995023 6.939392 6.186852 1.087518 22 C 4.452599 5.186200 6.192257 5.271883 1.461780 23 H 5.105062 5.995559 6.939948 6.187272 2.181287 21 22 23 21 H 0.000000 22 C 2.181287 0.000000 23 H 2.445865 1.087519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211672 0.7730757 0.7364118 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6653807096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.584208278058E-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=3.84D-04 Max=5.15D-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=1.87D-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 0.000160058 0.000020835 -0.000030343 2 6 0.000159445 -0.000020898 -0.000031224 3 6 0.000026515 -0.000007327 -0.000122031 4 1 0.000014680 0.000001750 -0.000018713 5 1 -0.000011540 0.000002372 -0.000017813 6 6 0.000026776 0.000006978 -0.000121672 7 1 0.000014406 -0.000001643 -0.000018578 8 1 -0.000011296 -0.000002344 -0.000017531 9 1 0.000012311 -0.000002109 -0.000002040 10 1 0.000012423 0.000002104 -0.000001892 11 6 -0.000105347 0.000000818 0.000099111 12 1 -0.000007519 -0.000001991 0.000014434 13 6 -0.000105335 -0.000000690 0.000099038 14 1 -0.000007517 0.000001996 0.000014419 15 8 -0.000239828 -0.000005989 0.000006442 16 8 -0.000239775 0.000006123 0.000006372 17 6 -0.000233982 0.000000037 -0.000051249 18 1 -0.000010066 0.000000009 -0.000010418 19 1 -0.000028766 0.000000000 -0.000009669 20 6 0.000262900 0.000014632 0.000084128 21 1 0.000023927 -0.000003105 0.000022266 22 6 0.000263576 -0.000014723 0.000084491 23 1 0.000023952 0.000003167 0.000022472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263576 RMS 0.000081543 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 = 0.028213780 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.11218 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727295 -1.420482 0.349405 2 6 0 1.726311 1.420560 0.350821 3 6 0 0.937857 -0.772141 1.446590 4 1 0 -0.112434 -1.135893 1.375125 5 1 0 1.318415 -1.139695 2.422231 6 6 0 0.937801 0.770575 1.447703 7 1 0 -0.112573 1.134325 1.377677 8 1 0 1.319199 1.136766 2.423536 9 1 0 1.724016 2.509413 0.371830 10 1 0 1.725910 -2.509355 0.369436 11 6 0 -1.140537 0.672865 -1.195176 12 1 0 -0.615028 1.450147 -1.706375 13 6 0 -1.140175 -0.671552 -1.196004 14 1 0 -0.614243 -1.447924 -1.708152 15 8 0 -2.059835 1.165961 -0.252787 16 8 0 -2.059198 -1.166299 -0.254207 17 6 0 -2.689747 -0.000709 0.352446 18 1 0 -3.753654 -0.000834 0.081503 19 1 0 -2.461895 -0.001299 1.425602 20 6 0 2.384232 0.731631 -0.593654 21 1 0 2.948087 1.224261 -1.382389 22 6 0 2.384853 -0.730154 -0.594302 23 1 0 2.949320 -1.221606 -1.383335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841043 0.000000 3 C 1.499124 2.574939 0.000000 4 H 2.125487 3.311440 1.113792 0.000000 5 H 2.131345 3.318437 1.109863 1.773069 0.000000 6 C 2.574935 1.499126 1.542717 2.177816 2.178004 7 H 3.312024 2.125526 2.177789 2.270220 2.882705 8 H 3.317842 2.131297 2.178020 2.883352 2.276461 9 H 3.929960 1.089058 3.541434 4.203261 4.205311 10 H 1.089058 3.929959 2.190708 2.505457 2.501197 11 C 3.871989 3.341852 3.658783 3.306819 4.734707 12 H 4.237124 3.116857 4.158269 4.054115 5.243173 13 C 3.342390 3.871220 3.363278 2.807591 4.399483 14 H 3.117226 4.236245 3.580237 3.139390 4.570584 15 O 4.625438 3.842404 3.953515 3.426515 4.887161 16 O 3.842718 4.624714 3.468487 2.538806 4.309558 17 C 4.639615 4.639136 3.866752 2.996174 4.652597 18 H 5.668154 5.667708 4.946579 4.027444 5.701043 19 H 4.552098 4.551693 3.486108 2.609563 4.071849 20 C 2.439778 1.341461 2.918206 3.687421 3.705859 21 H 3.388821 2.129621 4.003719 4.747736 4.766472 22 C 1.341461 2.439776 2.502159 3.206198 3.225598 23 H 2.129621 3.388818 3.500926 4.121988 4.141122 6 7 8 9 10 6 C 0.000000 7 H 1.113779 0.000000 8 H 1.109869 1.773076 0.000000 9 H 2.190706 2.505126 2.501507 0.000000 10 H 3.541429 4.203924 4.204633 5.018768 0.000000 11 C 3.363607 2.808777 4.400067 3.746209 4.559721 12 H 3.580685 3.140634 4.571171 3.303347 5.046448 13 C 3.658812 3.307718 4.734935 4.558534 3.747341 14 H 4.158125 4.054877 5.243059 5.045225 3.304440 15 O 3.468980 2.539930 4.310619 4.063562 5.312907 16 O 3.953477 3.427137 4.887533 5.311825 4.064452 17 C 3.866985 2.996870 4.653484 5.077637 5.078545 18 H 4.946850 4.028166 5.702025 6.032454 6.033341 19 H 3.486290 2.609838 4.072805 4.993592 4.994351 20 C 2.502163 3.206610 3.225193 2.128040 3.444549 21 H 3.500929 4.122341 4.140773 2.495446 4.301452 22 C 2.918207 3.688106 3.705180 3.444548 2.128039 23 H 4.003720 4.748557 4.765656 4.301450 2.495443 11 12 13 14 15 11 C 0.000000 12 H 1.068481 0.000000 13 C 1.344417 2.244519 0.000000 14 H 2.244521 2.898072 1.068481 0.000000 15 O 1.405827 2.069093 2.260948 3.322682 0.000000 16 O 2.260948 3.322681 1.405831 2.069097 2.332261 17 C 2.291045 3.263156 2.291048 3.263160 1.457469 18 H 2.985324 3.892663 2.985324 3.892663 2.083791 19 H 3.011472 3.914958 3.011478 3.914965 2.083541 20 C 3.576211 3.278715 3.840989 3.870842 4.478233 21 H 4.129883 3.584937 4.510292 4.465074 5.134070 22 C 3.841600 3.871654 3.576493 3.278786 4.844289 23 H 4.511247 4.466228 4.130571 3.585486 5.663060 16 17 18 19 20 16 O 0.000000 17 C 1.457470 0.000000 18 H 2.083792 1.097865 0.000000 19 H 2.083542 1.097078 1.864200 0.000000 20 C 4.843700 5.213127 6.218198 5.300899 0.000000 21 H 5.662197 6.024564 6.968297 6.217292 1.087529 22 C 4.478334 5.213443 6.218512 5.301152 1.461785 23 H 5.134514 6.025164 6.968923 6.217759 2.181296 21 22 23 21 H 0.000000 22 C 2.181296 0.000000 23 H 2.445867 1.087530 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8278252 0.7678034 0.7305587 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3787053788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.584695627295E-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=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144861 0.000020979 -0.000027097 2 6 0.000144227 -0.000021079 -0.000028094 3 6 0.000026701 -0.000007242 -0.000108786 4 1 0.000014587 0.000001674 -0.000016428 5 1 -0.000010330 0.000002345 -0.000017105 6 6 0.000026896 0.000006852 -0.000108470 7 1 0.000014287 -0.000001574 -0.000016306 8 1 -0.000010092 -0.000002306 -0.000016805 9 1 0.000011028 -0.000002126 -0.000001809 10 1 0.000011142 0.000002115 -0.000001642 11 6 -0.000099532 0.000000819 0.000083513 12 1 -0.000007442 -0.000001752 0.000012192 13 6 -0.000099521 -0.000000613 0.000083409 14 1 -0.000007443 0.000001764 0.000012167 15 8 -0.000214103 -0.000005344 0.000004914 16 8 -0.000214053 0.000005495 0.000004734 17 6 -0.000205523 0.000000029 -0.000043579 18 1 -0.000008719 0.000000009 -0.000008615 19 1 -0.000025005 -0.000000003 -0.000008633 20 6 0.000233259 0.000014762 0.000079636 21 1 0.000020395 -0.000003106 0.000021285 22 6 0.000233972 -0.000014877 0.000080009 23 1 0.000020408 0.000003177 0.000021510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233972 RMS 0.000072866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.031188262 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 12.36993 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736124 -1.420489 0.348426 2 6 0 1.735078 1.420558 0.349795 3 6 0 0.939290 -0.772146 1.440241 4 1 0 -0.110563 -1.135844 1.362280 5 1 0 1.313497 -1.139636 2.418385 6 6 0 0.939250 0.770572 1.441369 7 1 0 -0.110694 1.134295 1.364949 8 1 0 1.314397 1.136670 2.419683 9 1 0 1.732420 2.509412 0.370598 10 1 0 1.734440 -2.509362 0.368298 11 6 0 -1.146661 0.672874 -1.190476 12 1 0 -0.618838 1.450136 -1.699365 13 6 0 -1.146298 -0.671544 -1.191312 14 1 0 -0.618053 -1.447891 -1.701161 15 8 0 -2.070307 1.165962 -0.252365 16 8 0 -2.069668 -1.166291 -0.253797 17 6 0 -2.702976 -0.000708 0.350038 18 1 0 -3.765651 -0.000829 0.074329 19 1 0 -2.479795 -0.001306 1.424177 20 6 0 2.399987 0.731628 -0.589769 21 1 0 2.969408 1.224257 -1.374508 22 6 0 2.400652 -0.730162 -0.590382 23 1 0 2.970735 -1.221614 -1.375381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841047 0.000000 3 C 1.499118 2.574937 0.000000 4 H 2.125836 3.311602 1.113798 0.000000 5 H 2.131249 3.318341 1.109885 1.772941 0.000000 6 C 2.574933 1.499120 1.542718 2.177793 2.177961 7 H 3.312246 2.125878 2.177763 2.270140 2.882501 8 H 3.317683 2.131197 2.177978 2.883215 2.276307 9 H 3.929965 1.089056 3.541442 4.203322 4.205292 10 H 1.089056 3.929964 2.190718 2.505712 2.501240 11 C 3.880829 3.351997 3.655126 3.295682 4.728789 12 H 4.240256 3.121034 4.150112 4.039716 5.234186 13 C 3.352621 3.879979 3.359297 2.794487 4.393133 14 H 3.121491 4.239298 3.570765 3.120832 4.560326 15 O 4.641077 3.861136 3.959653 3.427241 4.888642 16 O 3.861520 4.640281 3.475478 2.539827 4.311273 17 C 4.660621 4.660077 3.879402 3.005623 4.659106 18 H 5.688593 5.688079 4.959548 4.038161 5.708697 19 H 4.576603 4.576150 3.504939 2.627597 4.083297 20 C 2.439780 1.341457 2.918203 3.687927 3.705547 21 H 3.388831 2.129631 4.003726 4.748296 4.766138 22 C 1.341457 2.439779 2.502153 3.206816 3.225253 23 H 2.129631 3.388827 3.500931 4.122687 4.140751 6 7 8 9 10 6 C 0.000000 7 H 1.113785 0.000000 8 H 1.109892 1.772951 0.000000 9 H 2.190716 2.505344 2.501582 0.000000 10 H 3.541437 4.204054 4.204541 5.018775 0.000000 11 C 3.359640 2.795770 4.393764 3.754854 4.566963 12 H 3.571226 3.122176 4.560944 3.306845 5.048838 13 C 3.655164 3.296666 4.729054 4.565640 3.756143 14 H 4.149972 4.040560 5.234088 5.047490 3.308113 15 O 3.475990 2.541022 4.312415 4.080892 5.326287 16 O 3.959623 3.427917 4.889072 5.325086 4.081921 17 C 3.879650 3.006360 4.660080 5.096456 5.097484 18 H 4.959834 4.038925 5.709770 6.051270 6.052285 19 H 3.505133 2.627877 4.084350 5.015625 5.016474 20 C 2.502157 3.207269 3.224804 2.128019 3.444541 21 H 3.500934 4.123075 4.140365 2.495427 4.301446 22 C 2.918204 3.688682 3.704795 3.444540 2.128017 23 H 4.003726 4.749202 4.765236 4.301444 2.495424 11 12 13 14 15 11 C 0.000000 12 H 1.068504 0.000000 13 C 1.344419 2.244517 0.000000 14 H 2.244520 2.898027 1.068505 0.000000 15 O 1.405813 2.069137 2.260938 3.322691 0.000000 16 O 2.260938 3.322689 1.405817 2.069141 2.332254 17 C 2.291072 3.263224 2.291076 3.263228 1.457490 18 H 2.985417 3.892778 2.985417 3.892778 2.083823 19 H 3.011341 3.914890 3.011349 3.914899 2.083504 20 C 3.597639 3.295566 3.860943 3.885107 4.504000 21 H 4.156912 3.609995 4.535048 4.485193 5.163461 22 C 3.861612 3.885982 3.597972 3.295685 4.868163 23 H 4.536102 4.486451 4.157694 3.610642 5.689797 16 17 18 19 20 16 O 0.000000 17 C 1.457491 0.000000 18 H 2.083825 1.097859 0.000000 19 H 2.083505 1.097080 1.864274 0.000000 20 C 4.867523 5.240208 6.244406 5.329676 0.000000 21 H 5.688849 6.053969 6.997213 6.247277 1.087539 22 C 4.504137 5.240563 6.244762 5.329957 1.461791 23 H 5.163978 6.054641 6.997919 6.247796 2.181306 21 22 23 21 H 0.000000 22 C 2.181306 0.000000 23 H 2.445871 1.087540 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343788 0.7624869 0.7247171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0857107283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.585128001416E-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=3.82D-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 0.000130354 0.000020847 -0.000023455 2 6 0.000129704 -0.000020981 -0.000024583 3 6 0.000027253 -0.000007109 -0.000095232 4 1 0.000014415 0.000001608 -0.000014206 5 1 -0.000009080 0.000002298 -0.000016256 6 6 0.000027395 0.000006674 -0.000094950 7 1 0.000014083 -0.000001514 -0.000014091 8 1 -0.000008846 -0.000002248 -0.000015935 9 1 0.000009831 -0.000002117 -0.000001543 10 1 0.000009943 0.000002102 -0.000001356 11 6 -0.000093849 0.000000814 0.000067918 12 1 -0.000007295 -0.000001471 0.000009919 13 6 -0.000093844 -0.000000533 0.000067769 14 1 -0.000007292 0.000001490 0.000009883 15 8 -0.000189713 -0.000004553 0.000003200 16 8 -0.000189662 0.000004728 0.000002909 17 6 -0.000178319 0.000000013 -0.000035990 18 1 -0.000007714 0.000000009 -0.000006896 19 1 -0.000021319 -0.000000006 -0.000007362 20 6 0.000204570 0.000014685 0.000074683 21 1 0.000017031 -0.000003068 0.000020130 22 6 0.000205317 -0.000014819 0.000075065 23 1 0.000017037 0.000003150 0.000020377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205317 RMS 0.000064511 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 = 0.034377057 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.62768 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745074 -1.420497 0.347589 2 6 0 1.743953 1.420555 0.348900 3 6 0 0.940951 -0.772151 1.434036 4 1 0 -0.108423 -1.135806 1.349659 5 1 0 1.308861 -1.139572 2.414618 6 6 0 0.940925 0.770567 1.435178 7 1 0 -0.108547 1.134275 1.352456 8 1 0 1.309890 1.136570 2.415903 9 1 0 1.740909 2.509410 0.369472 10 1 0 1.743080 -2.509371 0.367291 11 6 0 -1.153253 0.672889 -1.186229 12 1 0 -0.623368 1.450132 -1.693044 13 6 0 -1.152890 -0.671533 -1.187079 14 1 0 -0.622584 -1.447853 -1.694870 15 8 0 -2.080821 1.165964 -0.252016 16 8 0 -2.080179 -1.166284 -0.253468 17 6 0 -2.715961 -0.000708 0.347827 18 1 0 -3.777509 -0.000825 0.067834 19 1 0 -2.496976 -0.001317 1.422831 20 6 0 2.415771 0.731623 -0.585729 21 1 0 2.990675 1.224252 -1.366475 22 6 0 2.416488 -0.730173 -0.586301 23 1 0 2.992113 -1.221625 -1.367259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841052 0.000000 3 C 1.499110 2.574935 0.000000 4 H 2.126180 3.311766 1.113800 0.000000 5 H 2.131151 3.318244 1.109908 1.772807 0.000000 6 C 2.574931 1.499113 1.542719 2.177775 2.177914 7 H 3.312480 2.126226 2.177742 2.270083 2.882293 8 H 3.317514 2.131093 2.177934 2.883086 2.276143 9 H 3.929970 1.089054 3.541451 4.203379 4.205277 10 H 1.089054 3.929969 2.190728 2.505950 2.501288 11 C 3.890394 3.362950 3.652345 3.285388 4.723677 12 H 4.244316 3.126439 4.142978 4.026200 5.226181 13 C 3.363681 3.889442 3.356269 2.782355 4.387653 14 H 3.127010 4.243260 3.562480 3.103367 4.551198 15 O 4.656907 3.880053 3.966127 3.428391 4.890437 16 O 3.880522 4.656025 3.482849 2.541411 4.313350 17 C 4.681520 4.680900 3.892041 3.015190 4.665601 18 H 5.708998 5.708403 4.972456 4.048883 5.716232 19 H 4.600566 4.600057 3.523301 2.645299 4.094345 20 C 2.439783 1.341453 2.918199 3.688438 3.705227 21 H 3.388840 2.129639 4.003730 4.748859 4.765797 22 C 1.341453 2.439781 2.502146 3.207437 3.224897 23 H 2.129638 3.388837 3.500934 4.123387 4.140369 6 7 8 9 10 6 C 0.000000 7 H 1.113785 0.000000 8 H 1.109916 1.772819 0.000000 9 H 2.190726 2.505542 2.501668 0.000000 10 H 3.541445 4.204192 4.204444 5.018782 0.000000 11 C 3.356621 2.783741 4.388329 3.764199 4.574817 12 H 3.562948 3.104815 4.551841 3.311472 5.052002 13 C 3.652389 3.286462 4.723981 4.573327 3.765682 14 H 4.142843 4.027135 5.226103 5.050499 3.312958 15 O 3.483376 2.542676 4.314577 4.098379 5.339836 16 O 3.966105 3.429125 4.890935 5.338492 4.099577 17 C 3.892302 3.015970 4.666670 5.115159 5.116328 18 H 4.972755 4.049690 5.717405 6.070025 6.071193 19 H 3.523510 2.645584 4.095510 5.037160 5.038112 20 C 2.502150 3.207938 3.224399 2.127997 3.444533 21 H 3.500938 4.123816 4.139941 2.495407 4.301439 22 C 2.918199 3.689274 3.704392 3.444532 2.127995 23 H 4.003730 4.749863 4.764795 4.301437 2.495403 11 12 13 14 15 11 C 0.000000 12 H 1.068526 0.000000 13 C 1.344422 2.244518 0.000000 14 H 2.244520 2.897986 1.068526 0.000000 15 O 1.405795 2.069174 2.260928 3.322698 0.000000 16 O 2.260927 3.322696 1.405800 2.069179 2.332248 17 C 2.291095 3.263286 2.291099 3.263291 1.457511 18 H 2.985512 3.892887 2.985512 3.892887 2.083855 19 H 3.011202 3.914817 3.011210 3.914827 2.083469 20 C 3.619666 3.313422 3.881470 3.900245 4.529829 21 H 4.184332 3.635791 4.560188 4.505955 5.192830 22 C 3.882209 3.901197 3.620060 3.313600 4.892123 23 H 4.561361 4.507341 4.185226 3.636556 5.716555 16 17 18 19 20 16 O 0.000000 17 C 1.457512 0.000000 18 H 2.083857 1.097853 0.000000 19 H 2.083470 1.097082 1.864345 0.000000 20 C 4.891423 5.267116 6.270593 5.357854 0.000000 21 H 5.715506 6.083178 7.026121 6.276668 1.087548 22 C 4.530009 5.267518 6.271000 5.358169 1.461796 23 H 5.193432 6.083935 7.026921 6.277248 2.181315 21 22 23 21 H 0.000000 22 C 2.181315 0.000000 23 H 2.445877 1.087549 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407626 0.7571095 0.7188801 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7844061940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new IRC exo.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) = -0.585507658200E-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=3.81D-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 0.000116324 0.000020517 -0.000019775 2 6 0.000115679 -0.000020686 -0.000021058 3 6 0.000027480 -0.000006961 -0.000082101 4 1 0.000014169 0.000001562 -0.000012127 5 1 -0.000007908 0.000002240 -0.000015379 6 6 0.000027589 0.000006472 -0.000081835 7 1 0.000013792 -0.000001466 -0.000012016 8 1 -0.000007662 -0.000002179 -0.000015017 9 1 0.000008693 -0.000002091 -0.000001271 10 1 0.000008805 0.000002067 -0.000001059 11 6 -0.000087779 0.000000807 0.000053102 12 1 -0.000007031 -0.000001168 0.000007724 13 6 -0.000087780 -0.000000446 0.000052899 14 1 -0.000007026 0.000001194 0.000007679 15 8 -0.000166415 -0.000003680 0.000001686 16 8 -0.000166366 0.000003869 0.000001292 17 6 -0.000152561 -0.000000005 -0.000028631 18 1 -0.000006965 0.000000010 -0.000005317 19 1 -0.000017799 -0.000000010 -0.000005943 20 6 0.000177099 0.000014451 0.000069368 21 1 0.000013880 -0.000003001 0.000018869 22 6 0.000177914 -0.000014598 0.000069763 23 1 0.000013869 0.000003100 0.000019146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177914 RMS 0.000056531 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 = 0.037989528 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.88543 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001374 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88543 2 -0.05308 -12.62768 3 -0.05304 -12.36993 4 -0.05299 -12.11218 5 -0.05293 -11.85442 6 -0.05287 -11.59666 7 -0.05281 -11.33890 8 -0.05273 -11.08115 9 -0.05266 -10.82341 10 -0.05257 -10.56568 11 -0.05248 -10.30797 12 -0.05238 -10.05027 13 -0.05227 -9.79259 14 -0.05215 -9.53492 15 -0.05202 -9.27725 16 -0.05187 -9.01958 17 -0.05171 -8.76191 18 -0.05153 -8.50424 19 -0.05132 -8.24655 20 -0.05109 -7.98886 21 -0.05083 -7.73116 22 -0.05054 -7.47345 23 -0.05021 -7.21574 24 -0.04983 -6.95804 25 -0.04941 -6.70033 26 -0.04893 -6.44263 27 -0.04839 -6.18493 28 -0.04779 -5.92723 29 -0.04711 -5.66952 30 -0.04634 -5.41182 31 -0.04547 -5.15411 32 -0.04450 -4.89639 33 -0.04342 -4.63867 34 -0.04220 -4.38095 35 -0.04085 -4.12322 36 -0.03934 -3.86549 37 -0.03767 -3.60776 38 -0.03582 -3.35002 39 -0.03377 -3.09228 40 -0.03153 -2.83455 41 -0.02907 -2.57682 42 -0.02640 -2.31909 43 -0.02351 -2.06137 44 -0.02041 -1.80366 45 -0.01711 -1.54596 46 -0.01365 -1.28827 47 -0.01012 -1.03060 48 -0.00663 -0.77294 49 -0.00346 -0.51530 50 -0.00101 -0.25767 51 0.00000 0.00000 52 -0.00126 0.25776 53 -0.00520 0.51547 54 -0.01140 0.77318 55 -0.01914 1.03088 56 -0.02780 1.28859 57 -0.03699 1.54629 58 -0.04639 1.80401 59 -0.05579 2.06173 60 -0.06498 2.31945 61 -0.07377 2.57718 62 -0.08195 2.83491 63 -0.08933 3.09262 64 -0.09567 3.35031 65 -0.10075 3.60790 66 -0.10440 3.86514 67 -0.10658 4.12064 68 -0.10763 4.37205 69 -0.10809 4.62583 70 -0.10821 4.85180 71 -0.10824 5.10519 -------------------------------------------------------------------------- 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 1.745074 -1.420497 0.347589 2 6 0 1.743953 1.420555 0.348900 3 6 0 0.940951 -0.772151 1.434036 4 1 0 -0.108423 -1.135806 1.349659 5 1 0 1.308861 -1.139572 2.414618 6 6 0 0.940925 0.770567 1.435178 7 1 0 -0.108547 1.134275 1.352456 8 1 0 1.309890 1.136570 2.415903 9 1 0 1.740909 2.509410 0.369472 10 1 0 1.743080 -2.509371 0.367291 11 6 0 -1.153253 0.672889 -1.186229 12 1 0 -0.623368 1.450132 -1.693044 13 6 0 -1.152890 -0.671533 -1.187079 14 1 0 -0.622584 -1.447853 -1.694870 15 8 0 -2.080821 1.165964 -0.252016 16 8 0 -2.080179 -1.166284 -0.253468 17 6 0 -2.715961 -0.000708 0.347827 18 1 0 -3.777509 -0.000825 0.067834 19 1 0 -2.496976 -0.001317 1.422831 20 6 0 2.415771 0.731623 -0.585729 21 1 0 2.990675 1.224252 -1.366475 22 6 0 2.416488 -0.730173 -0.586301 23 1 0 2.992113 -1.221625 -1.367259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841052 0.000000 3 C 1.499110 2.574935 0.000000 4 H 2.126180 3.311766 1.113800 0.000000 5 H 2.131151 3.318244 1.109908 1.772807 0.000000 6 C 2.574931 1.499113 1.542719 2.177775 2.177914 7 H 3.312480 2.126226 2.177742 2.270083 2.882293 8 H 3.317514 2.131093 2.177934 2.883086 2.276143 9 H 3.929970 1.089054 3.541451 4.203379 4.205277 10 H 1.089054 3.929969 2.190728 2.505950 2.501288 11 C 3.890394 3.362950 3.652345 3.285388 4.723677 12 H 4.244316 3.126439 4.142978 4.026200 5.226181 13 C 3.363681 3.889442 3.356269 2.782355 4.387653 14 H 3.127010 4.243260 3.562480 3.103367 4.551198 15 O 4.656907 3.880053 3.966127 3.428391 4.890437 16 O 3.880522 4.656025 3.482849 2.541411 4.313350 17 C 4.681520 4.680900 3.892041 3.015190 4.665601 18 H 5.708998 5.708403 4.972456 4.048883 5.716232 19 H 4.600566 4.600057 3.523301 2.645299 4.094345 20 C 2.439783 1.341453 2.918199 3.688438 3.705227 21 H 3.388840 2.129639 4.003730 4.748859 4.765797 22 C 1.341453 2.439781 2.502146 3.207437 3.224897 23 H 2.129638 3.388837 3.500934 4.123387 4.140369 6 7 8 9 10 6 C 0.000000 7 H 1.113785 0.000000 8 H 1.109916 1.772819 0.000000 9 H 2.190726 2.505542 2.501668 0.000000 10 H 3.541445 4.204192 4.204444 5.018782 0.000000 11 C 3.356621 2.783741 4.388329 3.764199 4.574817 12 H 3.562948 3.104815 4.551841 3.311472 5.052002 13 C 3.652389 3.286462 4.723981 4.573327 3.765682 14 H 4.142843 4.027135 5.226103 5.050499 3.312958 15 O 3.483376 2.542676 4.314577 4.098379 5.339836 16 O 3.966105 3.429125 4.890935 5.338492 4.099577 17 C 3.892302 3.015970 4.666670 5.115159 5.116328 18 H 4.972755 4.049690 5.717405 6.070025 6.071193 19 H 3.523510 2.645584 4.095510 5.037160 5.038112 20 C 2.502150 3.207938 3.224399 2.127997 3.444533 21 H 3.500938 4.123816 4.139941 2.495407 4.301439 22 C 2.918199 3.689274 3.704392 3.444532 2.127995 23 H 4.003730 4.749863 4.764795 4.301437 2.495403 11 12 13 14 15 11 C 0.000000 12 H 1.068526 0.000000 13 C 1.344422 2.244518 0.000000 14 H 2.244520 2.897986 1.068526 0.000000 15 O 1.405795 2.069174 2.260928 3.322698 0.000000 16 O 2.260927 3.322696 1.405800 2.069179 2.332248 17 C 2.291095 3.263286 2.291099 3.263291 1.457511 18 H 2.985512 3.892887 2.985512 3.892887 2.083855 19 H 3.011202 3.914817 3.011210 3.914827 2.083469 20 C 3.619666 3.313422 3.881470 3.900245 4.529829 21 H 4.184332 3.635791 4.560188 4.505955 5.192830 22 C 3.882209 3.901197 3.620060 3.313600 4.892123 23 H 4.561361 4.507341 4.185226 3.636556 5.716555 16 17 18 19 20 16 O 0.000000 17 C 1.457512 0.000000 18 H 2.083857 1.097853 0.000000 19 H 2.083470 1.097082 1.864345 0.000000 20 C 4.891423 5.267116 6.270593 5.357854 0.000000 21 H 5.715506 6.083178 7.026121 6.276668 1.087548 22 C 4.530009 5.267518 6.271000 5.358169 1.461796 23 H 5.193432 6.083935 7.026921 6.277248 2.181315 21 22 23 21 H 0.000000 22 C 2.181315 0.000000 23 H 2.445877 1.087549 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407626 0.7571095 0.7188801 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50745 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20447 0.20603 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120623 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120634 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.261035 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851374 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862482 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261002 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862470 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867349 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.017771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808443 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.017788 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808438 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.402989 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.402998 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.801859 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868003 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.870986 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.177678 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859817 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.177683 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859815 Mulliken charges: 1 1 C -0.120623 2 C -0.120634 3 C -0.261035 4 H 0.148626 5 H 0.137518 6 C -0.261002 7 H 0.148586 8 H 0.137530 9 H 0.132652 10 H 0.132651 11 C -0.017771 12 H 0.191557 13 C -0.017788 14 H 0.191562 15 O -0.402989 16 O -0.402998 17 C 0.198141 18 H 0.131997 19 H 0.129014 20 C -0.177678 21 H 0.140183 22 C -0.177683 23 H 0.140185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012028 2 C 0.012018 3 C 0.025109 6 C 0.025114 11 C 0.173786 13 C 0.173774 15 O -0.402989 16 O -0.402998 17 C 0.459152 20 C -0.037496 22 C -0.037498 APT charges: 1 1 C -0.120623 2 C -0.120634 3 C -0.261035 4 H 0.148626 5 H 0.137518 6 C -0.261002 7 H 0.148586 8 H 0.137530 9 H 0.132652 10 H 0.132651 11 C -0.017771 12 H 0.191557 13 C -0.017788 14 H 0.191562 15 O -0.402989 16 O -0.402998 17 C 0.198141 18 H 0.131997 19 H 0.129014 20 C -0.177678 21 H 0.140183 22 C -0.177683 23 H 0.140185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012028 2 C 0.012018 3 C 0.025109 6 C 0.025114 11 C 0.173786 13 C 0.173774 15 O -0.402989 16 O -0.402998 17 C 0.459152 20 C -0.037496 22 C -0.037498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= -0.0002 Z= 0.3675 Tot= 0.4612 N-N= 3.617844061940D+02 E-N=-6.474769783845D+02 KE=-3.714466354687D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.005 0.002 77.619 -24.843 0.008 50.931 This type of calculation cannot be archived. NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 20:42:19 2018.